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

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_1aprcm

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            'coordination Polymer'
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H16 N4 O6 S Zn'
_chemical_formula_sum            'C18 H16 N4 O6 S Zn'
_chemical_formula_weight         481.80

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           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n
_symmetry_space_group_name_Hall  '-P 2yn'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.961(5)
_cell_length_b                   17.323(4)
_cell_length_c                   10.814(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.871(5)
_cell_angle_gamma                90.00
_cell_volume                     1859.3(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2548
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      26.92

_exptl_crystal_description       Block
_exptl_crystal_colour            Colourless
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.707
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             968
_exptl_absorpt_coefficient_mu    1.480
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.9164
_exptl_absorpt_correction_T_max  0.9569
_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            10388
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_av_sigmaI/netI    0.0552
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.23
_diffrn_reflns_theta_max         26.00
_reflns_number_total             3647
_reflns_number_gt                2868
_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)+(0.0764P)²+11.6428P] 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         3647
_refine_ls_number_parameters     271
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0527
_refine_ls_wR_factor_ref         0.1822
_refine_ls_wR_factor_gt          0.1315
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_restrained_S_all      1.118
_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
Zn1 Zn 0.34838(6) 0.19538(4) 0.84713(6) 0.0151(2) Uani 1 1 d . . .
S1 S 0.20763(13) -0.01793(8) 1.25151(13) 0.0189(3) Uani 1 1 d . . .
O1 O 0.3740(4) 0.1894(2) 0.6707(4) 0.0196(8) Uani 1 1 d . . .
O2 O 0.1642(4) 0.2343(2) 0.6647(3) 0.0201(9) Uani 1 1 d . . .
O3 O -0.0022(4) 0.3610(2) 0.4379(4) 0.0189(8) Uani 1 1 d . . .
O4 O 0.1902(3) 0.3876(2) 0.5475(3) 0.0172(8) Uani 1 1 d . . .
O5W O 0.5078(4) 0.0164(2) 0.1550(4) 0.0299(10) Uani 1 1 d . . .
O6W O 0.5170(7) 0.9588(5) 0.3840(7) 0.078(2) Uani 1 1 d . . .
N1 N 0.2007(4) 0.1372(3) 0.9230(4) 0.0160(9) Uani 1 1 d . . .
N2 N 0.0975(4) 0.0762(3) 1.0678(4) 0.0166(9) Uani 1 1 d . . .
N3 N 0.1494(5) -0.0998(3) 1.4553(4) 0.0185(10) Uani 1 1 d . . .
N4 N 0.1641(5) -0.1962(3) 1.5866(4) 0.0192(10) Uani 1 1 d . . .
C1 C 0.2165(5) 0.0859(3) 1.0157(5) 0.0132(10) Uani 1 1 d . . .
H1 H 0.2965 0.0606 1.0407 0.016 Uiso 1 1 calc R . .
C2 C 0.0664(5) 0.1601(3) 0.9160(5) 0.0175(11) Uani 1 1 d . . .
H2 H 0.0264 0.1952 0.8592 0.021 Uiso 1 1 calc R . .
C3 C 0.0038(5) 0.1233(3) 1.0043(5) 0.0174(11) Uani 1 1 d . . .
H3 H -0.0862 0.1286 1.0197 0.021 Uiso 1 1 calc R . .
C4 C 0.0757(6) 0.0307(3) 1.1710(5) 0.0194(12) Uani 1 1 d . . .
C5 C -0.0448(5) 0.0202(3) 1.2218(5) 0.0179(11) Uani 1 1 d . . .
H5 H -0.1259 0.0419 1.1900 0.021 Uiso 1 1 calc R . .
C6 C -0.0306(6) -0.0277(3) 1.3287(5) 0.0197(12) Uani 1 1 d . . .
H6 H -0.1012 -0.0413 1.3753 0.024 Uiso 1 1 calc R . .
C7 C 0.0994(6) -0.0511(3) 1.3546(5) 0.0168(11) Uani 1 1 d . . .
C8 C 0.0920(5) -0.1661(3) 1.4889(5) 0.0149(11) Uani 1 1 d . . .
H8 H 0.0140 -0.1876 1.4498 0.018 Uiso 1 1 calc R . .
C9 C 0.2629(5) -0.0868(3) 1.5327(5) 0.0184(11) Uani 1 1 d . . .
H9 H 0.3222 -0.0455 1.5300 0.022 Uiso 1 1 calc R . .
C10 C 0.2715(6) -0.1476(3) 1.6159(5) 0.0203(12) Uani 1 1 d . . .
H10 H 0.3382 -0.1544 1.6805 0.024 Uiso 1 1 calc R . .
C11 C 0.2659(5) 0.2173(3) 0.6130(5) 0.0180(11) Uani 1 1 d . . .
C12 C 0.2674(5) 0.2246(3) 0.4743(5) 0.0175(11) Uani 1 1 d . . .
C13 C 0.3403(5) 0.1718(3) 0.4072(5) 0.0168(11) Uani 1 1 d . . .
H13 H 0.3935 0.1347 0.4499 0.020 Uiso 1 1 calc R . .
C14 C 0.3343(6) 0.1742(3) 0.2791(5) 0.0196(12) Uani 1 1 d . . .
H14 H 0.3835 0.1393 0.2357 0.024 Uiso 1 1 calc R . .
C15 C 0.2548(5) 0.2288(3) 0.2166(5) 0.0185(11) Uani 1 1 d . . .
H15 H 0.2495 0.2299 0.1304 0.022 Uiso 1 1 calc R . .
C16 C 0.1821(5) 0.2824(3) 0.2793(5) 0.0175(11) Uani 1 1 d . . .
H16 H 0.1289 0.3189 0.2353 0.021 Uiso 1 1 calc R . .
C17 C 0.1895(5) 0.2812(3) 0.4089(5) 0.0150(11) Uani 1 1 d . . .
C18 C 0.1227(5) 0.3466(3) 0.4724(5) 0.0139(10) Uani 1 1 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 O1 1.949(4) . ?
Zn1 O3 1.971(4) 4_666 ?
Zn1 N1 2.014(4) . ?
Zn1 N4 2.018(5) 2_557 ?
S1 C7 1.714(6) . ?
S1 C4 1.732(6) . ?
O1 C11 1.292(7) . ?
O2 C11 1.234(7) . ?
O3 C18 1.293(6) . ?
O3 Zn1 1.971(4) 4_565 ?
O4 C18 1.234(6) . ?
N1 C1 1.339(7) . ?
N1 C2 1.390(7) . ?
N2 C1 1.366(7) . ?
N2 C3 1.378(7) . ?
N2 C4 1.398(7) . ?
N3 C8 1.346(7) . ?
N3 C9 1.368(7) . ?
N3 C7 1.433(7) . ?
N4 C8 1.332(7) . ?
N4 C10 1.377(7) . ?
N4 Zn1 2.018(5) 2_547 ?
C1 H1 0.9300 . ?
C2 C3 1.346(8) . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C4 C5 1.374(8) . ?
C5 C6 1.420(8) . ?
C5 H5 0.9300 . ?
C6 C7 1.363(8) . ?
C6 H6 0.9300 . ?
C8 H8 0.9300 . ?
C9 C10 1.383(8) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.507(8) . ?
C12 C17 1.403(8) . ?
C12 C13 1.406(8) . ?
C13 C14 1.383(8) . ?
C13 H13 0.9300 . ?
C14 C15 1.374(8) . ?
C14 H14 0.9300 . ?
C15 C16 1.389(8) . ?
C15 H15 0.9300 . ?
C16 C17 1.398(8) . ?
C16 H16 0.9300 . ?
C17 C18 1.508(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O3 107.76(16) . 4_666 ?
O1 Zn1 N1 122.23(17) . . ?
O3 Zn1 N1 95.51(17) 4_666 . ?
O1 Zn1 N4 114.47(18) . 2_557 ?
O3 Zn1 N4 110.55(18) 4_666 2_557 ?
N1 Zn1 N4 104.57(19) . 2_557 ?
C7 S1 C4 89.9(3) . . ?
C11 O1 Zn1 106.3(3) . . ?
C18 O3 Zn1 135.7(3) . 4_565 ?
C1 N1 C2 106.3(4) . . ?
C1 N1 Zn1 126.4(3) . . ?
C2 N1 Zn1 124.6(4) . . ?
C1 N2 C3 107.3(4) . . ?
C1 N2 C4 126.7(5) . . ?
C3 N2 C4 125.9(5) . . ?
C8 N3 C9 108.9(4) . . ?
C8 N3 C7 125.4(5) . . ?
C9 N3 C7 125.7(5) . . ?
C8 N4 C10 107.4(5) . . ?
C8 N4 Zn1 126.9(4) . 2_547 ?
C10 N4 Zn1 123.9(4) . 2_547 ?
N1 C1 N2 109.9(4) . . ?
N1 C1 H1 125.1 . . ?
N2 C1 H1 125.1 . . ?
C3 C2 N1 109.2(5) . . ?
C3 C2 H2 125.4 . . ?
N1 C2 H2 125.4 . . ?
C2 C3 N2 107.4(5) . . ?
C2 C3 H3 126.3 . . ?
N2 C3 H3 126.3 . . ?
C5 C4 N2 126.4(5) . . ?
C5 C4 S1 112.7(4) . . ?
N2 C4 S1 120.9(4) . . ?
C4 C5 C6 111.9(5) . . ?
C4 C5 H5 124.1 . . ?
C6 C5 H5 124.1 . . ?
C7 C6 C5 111.6(5) . . ?
C7 C6 H6 124.2 . . ?
C5 C6 H6 124.2 . . ?
C6 C7 N3 126.4(5) . . ?
C6 C7 S1 113.9(4) . . ?
N3 C7 S1 119.7(4) . . ?
N4 C8 N3 109.6(5) . . ?
N4 C8 H8 125.2 . . ?
N3 C8 H8 125.2 . . ?
N3 C9 C10 105.9(5) . . ?
N3 C9 H9 127.0 . . ?
C10 C9 H9 127.0 . . ?
N4 C10 C9 108.2(5) . . ?
N4 C10 H10 125.9 . . ?
C9 C10 H10 125.9 . . ?
O2 C11 O1 123.6(5) . . ?
O2 C11 C12 120.6(5) . . ?
O1 C11 C12 115.7(5) . . ?
C17 C12 C13 118.8(5) . . ?
C17 C12 C11 120.5(5) . . ?
C13 C12 C11 120.5(5) . . ?
C14 C13 C12 121.2(5) . . ?
C14 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C15 C14 C13 119.1(5) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
C14 C15 C16 121.5(5) . . ?
C14 C15 H15 119.2 . . ?
C16 C15 H15 119.2 . . ?
C15 C16 C17 119.6(5) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C16 C17 C12 119.7(5) . . ?
C16 C17 C18 117.2(5) . . ?
C12 C17 C18 122.8(5) . . ?
O4 C18 O3 122.3(5) . . ?
O4 C18 C17 119.7(4) . . ?
O3 C18 C17 117.7(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 Zn1 O1 C11 171.4(3) 4_666 . . . ?
N1 Zn1 O1 C11 62.7(4) . . . . ?
N4 Zn1 O1 C11 -65.2(4) 2_557 . . . ?
O1 Zn1 N1 C1 122.3(4) . . . . ?
O3 Zn1 N1 C1 7.3(5) 4_666 . . . ?
N4 Zn1 N1 C1 -105.6(4) 2_557 . . . ?
O1 Zn1 N1 C2 -78.8(5) . . . . ?
O3 Zn1 N1 C2 166.2(4) 4_666 . . . ?
N4 Zn1 N1 C2 53.3(4) 2_557 . . . ?
C2 N1 C1 N2 -0.6(6) . . . . ?
Zn1 N1 C1 N2 161.4(3) . . . . ?
C3 N2 C1 N1 0.4(6) . . . . ?
C4 N2 C1 N1 -176.3(5) . . . . ?
C1 N1 C2 C3 0.6(6) . . . . ?
Zn1 N1 C2 C3 -161.8(4) . . . . ?
N1 C2 C3 N2 -0.4(6) . . . . ?
C1 N2 C3 C2 0.0(6) . . . . ?
C4 N2 C3 C2 176.7(5) . . . . ?
C1 N2 C4 C5 -178.9(5) . . . . ?
C3 N2 C4 C5 5.1(9) . . . . ?
C1 N2 C4 S1 2.8(8) . . . . ?
C3 N2 C4 S1 -173.2(4) . . . . ?
C7 S1 C4 C5 -0.8(4) . . . . ?
C7 S1 C4 N2 177.8(5) . . . . ?
N2 C4 C5 C6 -178.0(5) . . . . ?
S1 C4 C5 C6 0.4(6) . . . . ?
C4 C5 C6 C7 0.3(7) . . . . ?
C5 C6 C7 N3 -179.8(5) . . . . ?
C5 C6 C7 S1 -0.8(6) . . . . ?
C8 N3 C7 C6 46.3(8) . . . . ?
C9 N3 C7 C6 -133.8(6) . . . . ?
C8 N3 C7 S1 -132.6(5) . . . . ?
C9 N3 C7 S1 47.3(7) . . . . ?
C4 S1 C7 C6 0.9(5) . . . . ?
C4 S1 C7 N3 180.0(4) . . . . ?
C10 N4 C8 N3 -0.3(6) . . . . ?
Zn1 N4 C8 N3 -165.3(4) 2_547 . . . ?
C9 N3 C8 N4 0.6(6) . . . . ?
C7 N3 C8 N4 -179.5(5) . . . . ?
C8 N3 C9 C10 -0.7(6) . . . . ?
C7 N3 C9 C10 179.4(5) . . . . ?
C8 N4 C10 C9 -0.1(6) . . . . ?
Zn1 N4 C10 C9 165.5(4) 2_547 . . . ?
N3 C9 C10 N4 0.5(6) . . . . ?
Zn1 O1 C11 O2 -7.9(7) . . . . ?
Zn1 O1 C11 C12 175.2(4) . . . . ?
O2 C11 C12 C17 30.7(8) . . . . ?
O1 C11 C12 C17 -152.3(5) . . . . ?
O2 C11 C12 C13 -145.4(5) . . . . ?
O1 C11 C12 C13 31.6(7) . . . . ?
C17 C12 C13 C14 -1.1(8) . . . . ?
C11 C12 C13 C14 175.0(5) . . . . ?
C12 C13 C14 C15 -0.5(8) . . . . ?
C13 C14 C15 C16 1.1(8) . . . . ?
C14 C15 C16 C17 0.0(8) . . . . ?
C15 C16 C17 C12 -1.6(8) . . . . ?
C15 C16 C17 C18 172.5(5) . . . . ?
C13 C12 C17 C16 2.2(8) . . . . ?
C11 C12 C17 C16 -174.0(5) . . . . ?
C13 C12 C17 C18 -171.7(5) . . . . ?
C11 C12 C17 C18 12.2(8) . . . . ?
Zn1 O3 C18 O4 -167.5(4) 4_565 . . . ?
Zn1 O3 C18 C17 18.1(7) 4_565 . . . ?
C16 C17 C18 O4 -121.5(5) . . . . ?
C12 C17 C18 O4 52.5(7) . . . . ?
C16 C17 C18 O3 53.2(7) . . . . ?
C12 C17 C18 O3 -132.9(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         1.099
_refine_diff_density_min         -1.209
_refine_diff_density_rms         0.181
_database_code_depnum_ccdc_archive 'CCDC 941030'
#######################################################################
#
#                 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_16janbm

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            'Coordination polymer'
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H12 Co N4 O4 S'
_chemical_formula_sum            'C18 H12 Co N4 O4 S'
_chemical_formula_weight         439.31

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           Orthorhombic
_symmetry_space_group_name_H-M   P2(1)2(1)2(1)
_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'

_cell_length_a                   10.1448(12)
_cell_length_b                   11.9933(14)
_cell_length_c                   13.9849(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1701.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2613
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      27.78

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             892
_exptl_absorpt_coefficient_mu    1.167
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.7916
_exptl_absorpt_correction_T_max  0.9228
_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            9196
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_sigmaI/netI    0.0481
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.24
_diffrn_reflns_theta_max         25.49
_reflns_number_total             3161
_reflns_number_gt                2859
_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)+(0.0459P)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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.456(18)
_refine_ls_number_reflns         3161
_refine_ls_number_parameters     254
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0372
_refine_ls_wR_factor_ref         0.0908
_refine_ls_wR_factor_gt          0.0840
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0.002
_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 0.80199(5) 0.94960(4) 1.02568(3) 0.01634(14) Uani 1 1 d . . .
S1 S 0.68831(10) 0.57197(7) 0.71121(6) 0.0190(2) Uani 1 1 d . . .
O1 O 0.5271(2) 0.8887(2) 1.02443(19) 0.0207(6) Uani 1 1 d . . .
O2 O 0.6451(2) 1.0444(2) 1.04040(17) 0.0184(6) Uani 1 1 d . . .
O3 O -0.0619(2) 1.0641(2) 1.06286(18) 0.0199(6) Uani 1 1 d . . .
O4 O 0.0393(2) 0.91452(19) 1.00847(17) 0.0197(6) Uani 1 1 d . . .
N1 N 0.7934(3) 0.8883(2) 0.8897(2) 0.0182(7) Uani 1 1 d . . .
N2 N 0.8072(3) 0.7582(2) 0.7793(2) 0.0168(6) Uani 1 1 d . . .
N3 N 0.7247(3) 0.3527(3) 0.6753(2) 0.0184(7) Uani 1 1 d . . .
N4 N 0.6903(3) 0.1880(2) 0.61201(19) 0.0179(7) Uani 1 1 d . . .
C1 C 0.8364(3) 0.7880(3) 0.8713(2) 0.0163(8) Uani 1 1 d . . .
H1 H 0.8818 0.7420 0.9158 0.020 Uiso 1 1 calc R . .
C2 C 0.7343(3) 0.9268(3) 0.8071(3) 0.0193(8) Uani 1 1 d . . .
H2 H 0.6952 0.9982 0.7995 0.023 Uiso 1 1 calc R . .
C3 C 0.7408(3) 0.8467(3) 0.7382(3) 0.0185(8) Uani 1 1 d . . .
H3 H 0.7067 0.8508 0.6750 0.022 Uiso 1 1 calc R . .
C4 C 0.8256(4) 0.6501(3) 0.7418(2) 0.0168(8) Uani 1 1 d . . .
C5 C 0.9379(4) 0.5885(3) 0.7394(3) 0.0179(8) Uani 1 1 d . . .
H5 H 1.0229 0.6182 0.7520 0.021 Uiso 1 1 calc R . .
C6 C 0.9144(4) 0.4754(3) 0.7163(2) 0.0196(8) Uani 1 1 d . . .
H6 H 0.9816 0.4204 0.7125 0.024 Uiso 1 1 calc R . .
C7 C 0.7861(3) 0.4545(3) 0.7001(2) 0.0168(8) Uani 1 1 d . . .
C8 C 0.7744(4) 0.2717(3) 0.6186(2) 0.0173(8) Uani 1 1 d . . .
H8 H 0.8579 0.2746 0.5880 0.021 Uiso 1 1 calc R . .
C9 C 0.6014(4) 0.3196(3) 0.7060(3) 0.0232(9) Uani 1 1 d . . .
H9 H 0.5431 0.3590 0.7469 0.028 Uiso 1 1 calc R . .
C10 C 0.5815(4) 0.2184(3) 0.6649(3) 0.0245(9) Uani 1 1 d . . .
H10 H 0.5039 0.1748 0.6717 0.029 Uiso 1 1 calc R . .
C11 C 0.5358(4) 0.9909(3) 1.0361(3) 0.0176(8) Uani 1 1 d . . .
C12 C 0.4125(3) 1.0602(3) 1.0470(2) 0.0155(8) Uani 1 1 d . . .
C13 C 0.4183(4) 1.1743(3) 1.0671(3) 0.0199(8) Uani 1 1 d . . .
H13 H 0.5015 1.2095 1.0744 0.024 Uiso 1 1 calc R . .
C14 C 0.3043(4) 1.2361(3) 1.0763(3) 0.0213(8) Uani 1 1 d . . .
H14 H 0.3094 1.3139 1.0888 0.026 Uiso 1 1 calc R . .
C15 C 0.1812(4) 1.1845(3) 1.0672(3) 0.0181(8) Uani 1 1 d . . .
H15 H 0.1027 1.2269 1.0739 0.022 Uiso 1 1 calc R . .
C16 C 0.1745(3) 1.0716(3) 1.0485(2) 0.0155(8) Uani 1 1 d . . .
C17 C 0.2897(3) 1.0109(3) 1.0381(2) 0.0163(8) Uani 1 1 d . . .
H17 H 0.2844 0.9335 1.0244 0.020 Uiso 1 1 calc R . .
C18 C 0.0442(3) 1.0123(3) 1.0384(3) 0.0158(8) Uani 1 1 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
Co1 O2 1.966(2) . ?
Co1 O3 2.015(3) 1_655 ?
Co1 N1 2.040(3) . ?
Co1 N4 2.046(3) 2_665 ?
S1 C7 1.730(4) . ?
S1 C4 1.732(4) . ?
O1 C11 1.239(4) . ?
O2 C11 1.282(4) . ?
O3 C18 1.289(4) . ?
O3 Co1 2.015(3) 1_455 ?
O4 C18 1.247(4) . ?
N1 C1 1.305(4) . ?
N1 C2 1.381(4) . ?
N2 C1 1.368(4) . ?
N2 C3 1.382(4) . ?
N2 C4 1.411(4) . ?
N3 C8 1.351(4) . ?
N3 C9 1.381(5) . ?
N3 C7 1.413(5) . ?
N4 C8 1.321(4) . ?
N4 C10 1.377(5) . ?
N4 Co1 2.046(3) 2_664 ?
C1 H1 0.9500 . ?
C2 C3 1.363(5) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C5 1.357(5) . ?
C5 C6 1.416(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.345(5) . ?
C6 H6 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.358(5) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.510(5) . ?
C12 C17 1.384(5) . ?
C12 C13 1.398(5) . ?
C13 C14 1.380(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.400(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.381(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.384(5) . ?
C16 C18 1.508(5) . ?
C17 H17 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
O2 Co1 O3 97.68(10) . 1_655 ?
O2 Co1 N1 105.75(11) . . ?
O3 Co1 N1 121.00(12) 1_655 . ?
O2 Co1 N4 115.81(11) . 2_665 ?
O3 Co1 N4 111.77(11) 1_655 2_665 ?
N1 Co1 N4 105.13(11) . 2_665 ?
C7 S1 C4 90.09(17) . . ?
C11 O2 Co1 113.9(2) . . ?
C18 O3 Co1 100.1(2) . 1_455 ?
C1 N1 C2 106.7(3) . . ?
C1 N1 Co1 120.1(2) . . ?
C2 N1 Co1 132.6(2) . . ?
C1 N2 C3 107.2(3) . . ?
C1 N2 C4 124.1(3) . . ?
C3 N2 C4 128.0(3) . . ?
C8 N3 C9 108.2(3) . . ?
C8 N3 C7 126.9(3) . . ?
C9 N3 C7 124.8(3) . . ?
C8 N4 C10 106.2(3) . . ?
C8 N4 Co1 129.0(2) . 2_664 ?
C10 N4 Co1 124.1(2) . 2_664 ?
N1 C1 N2 110.8(3) . . ?
N1 C1 H1 124.6 . . ?
N2 C1 H1 124.6 . . ?
C3 C2 N1 109.6(3) . . ?
C3 C2 H2 125.2 . . ?
N1 C2 H2 125.2 . . ?
C2 C3 N2 105.7(3) . . ?
C2 C3 H3 127.1 . . ?
N2 C3 H3 127.1 . . ?
C5 C4 N2 128.3(3) . . ?
C5 C4 S1 112.0(3) . . ?
N2 C4 S1 118.9(3) . . ?
C4 C5 C6 112.7(3) . . ?
C4 C5 H5 123.7 . . ?
C6 C5 H5 123.7 . . ?
C7 C6 C5 112.3(3) . . ?
C7 C6 H6 123.8 . . ?
C5 C6 H6 123.8 . . ?
C6 C7 N3 128.9(3) . . ?
C6 C7 S1 112.8(3) . . ?
N3 C7 S1 118.2(3) . . ?
N4 C8 N3 110.3(3) . . ?
N4 C8 H8 124.9 . . ?
N3 C8 H8 124.9 . . ?
C10 C9 N3 105.1(3) . . ?
C10 C9 H9 127.4 . . ?
N3 C9 H9 127.4 . . ?
C9 C10 N4 110.2(3) . . ?
C9 C10 H10 124.9 . . ?
N4 C10 H10 124.9 . . ?
O1 C11 O2 124.2(3) . . ?
O1 C11 C12 119.9(3) . . ?
O2 C11 C12 115.9(3) . . ?
C17 C12 C13 118.3(3) . . ?
C17 C12 C11 120.1(3) . . ?
C13 C12 C11 121.6(3) . . ?
C14 C13 C12 120.7(3) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C13 C14 C15 120.1(3) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C16 C15 C14 119.6(3) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C15 C16 C17 119.6(3) . . ?
C15 C16 C18 121.6(3) . . ?
C17 C16 C18 118.8(3) . . ?
C12 C17 C16 121.7(3) . . ?
C12 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
O4 C18 O3 120.5(3) . . ?
O4 C18 C16 120.7(3) . . ?
O3 C18 C16 118.7(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 Co1 O2 C11 -169.6(2) 1_655 . . . ?
N1 Co1 O2 C11 65.1(3) . . . . ?
N4 Co1 O2 C11 -50.9(3) 2_665 . . . ?
O2 Co1 N1 C1 -145.7(3) . . . . ?
O3 Co1 N1 C1 105.0(3) 1_655 . . . ?
N4 Co1 N1 C1 -22.7(3) 2_665 . . . ?
O2 Co1 N1 C2 25.1(3) . . . . ?
O3 Co1 N1 C2 -84.2(3) 1_655 . . . ?
N4 Co1 N1 C2 148.1(3) 2_665 . . . ?
C2 N1 C1 N2 -0.3(4) . . . . ?
Co1 N1 C1 N2 172.6(2) . . . . ?
C3 N2 C1 N1 -0.3(4) . . . . ?
C4 N2 C1 N1 -171.5(3) . . . . ?
C1 N1 C2 C3 0.8(4) . . . . ?
Co1 N1 C2 C3 -170.9(3) . . . . ?
N1 C2 C3 N2 -1.0(4) . . . . ?
C1 N2 C3 C2 0.8(4) . . . . ?
C4 N2 C3 C2 171.6(3) . . . . ?
C1 N2 C4 C5 -55.9(5) . . . . ?
C3 N2 C4 C5 134.7(4) . . . . ?
C1 N2 C4 S1 112.5(4) . . . . ?
C3 N2 C4 S1 -56.9(5) . . . . ?
C7 S1 C4 C5 2.2(3) . . . . ?
C7 S1 C4 N2 -168.0(3) . . . . ?
N2 C4 C5 C6 166.8(4) . . . . ?
S1 C4 C5 C6 -2.3(4) . . . . ?
C4 C5 C6 C7 1.1(5) . . . . ?
C5 C6 C7 N3 179.9(3) . . . . ?
C5 C6 C7 S1 0.6(4) . . . . ?
C8 N3 C7 C6 -35.5(6) . . . . ?
C9 N3 C7 C6 144.4(4) . . . . ?
C8 N3 C7 S1 143.7(3) . . . . ?
C9 N3 C7 S1 -36.3(5) . . . . ?
C4 S1 C7 C6 -1.6(3) . . . . ?
C4 S1 C7 N3 179.0(3) . . . . ?
C10 N4 C8 N3 1.4(4) . . . . ?
Co1 N4 C8 N3 172.1(2) 2_664 . . . ?
C9 N3 C8 N4 -0.6(4) . . . . ?
C7 N3 C8 N4 179.4(3) . . . . ?
C8 N3 C9 C10 -0.5(4) . . . . ?
C7 N3 C9 C10 179.6(3) . . . . ?
N3 C9 C10 N4 1.4(4) . . . . ?
C8 N4 C10 C9 -1.7(4) . . . . ?
Co1 N4 C10 C9 -173.0(2) 2_664 . . . ?
Co1 O2 C11 O1 0.5(5) . . . . ?
Co1 O2 C11 C12 180.0(2) . . . . ?
O1 C11 C12 C17 -4.1(6) . . . . ?
O2 C11 C12 C17 176.4(3) . . . . ?
O1 C11 C12 C13 175.4(4) . . . . ?
O2 C11 C12 C13 -4.2(5) . . . . ?
C17 C12 C13 C14 -0.9(5) . . . . ?
C11 C12 C13 C14 179.7(3) . . . . ?
C12 C13 C14 C15 1.1(5) . . . . ?
C13 C14 C15 C16 -0.4(5) . . . . ?
C14 C15 C16 C17 -0.5(5) . . . . ?
C14 C15 C16 C18 179.8(3) . . . . ?
C13 C12 C17 C16 0.0(5) . . . . ?
C11 C12 C17 C16 179.4(3) . . . . ?
C15 C16 C17 C12 0.8(5) . . . . ?
C18 C16 C17 C12 -179.6(3) . . . . ?
Co1 O3 C18 O4 -4.7(4) 1_455 . . . ?
Co1 O3 C18 C16 176.4(3) 1_455 . . . ?
C15 C16 C18 O4 169.9(3) . . . . ?
C17 C16 C18 O4 -9.7(5) . . . . ?
C15 C16 C18 O3 -11.2(5) . . . . ?
C17 C16 C18 O3 169.1(3) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.49
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.774
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.089
_database_code_depnum_ccdc_archive 'CCDC 925604'
#######################################################################
#
#                 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_12maya_0m

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            'coordination polymer'
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H14 Co N4 O7 S'
_chemical_formula_sum            'C19 H14 Co N4 O7 S'
_chemical_formula_weight         501.33

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n
_symmetry_space_group_name_Hall  '-P 2yn'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   7.2476(6)
_cell_length_b                   17.4087(15)
_cell_length_c                   15.9969(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.364(2)
_cell_angle_gamma                90.00
_cell_volume                     2018.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    3793
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      27.60

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1012
_exptl_absorpt_coefficient_mu    1.006
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.9149
_exptl_absorpt_correction_T_max  0.9421
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '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            14035
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_av_sigmaI/netI    0.0576
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.34
_diffrn_reflns_theta_max         25.99
_reflns_number_total             3959
_reflns_number_gt                2750
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.0870P)²+8.5894P] 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         3959
_refine_ls_number_parameters     290
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1036
_refine_ls_R_factor_gt           0.0680
_refine_ls_wR_factor_ref         0.1904
_refine_ls_wR_factor_gt          0.1669
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_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 0.14735(11) 0.18564(4) 0.71834(4) 0.0281(2) Uani 1 1 d . . .
S1 S 0.8020(2) 0.41172(9) 0.69288(9) 0.0373(4) Uani 1 1 d . . .
O1 O -0.0238(6) 0.1689(2) 0.6242(2) 0.0284(9) Uani 1 1 d . . .
O2 O -0.2360(6) 0.1125(3) 0.7038(2) 0.0398(10) Uani 1 1 d . . .
O3 O -0.7990(6) 0.0139(2) 0.5653(2) 0.0307(9) Uani 1 1 d . . .
H3 H -0.9072 0.0001 0.5665 0.046 Uiso 1 1 calc R . .
O4 O -0.8792(6) 0.0565(2) 0.4377(2) 0.0339(9) Uani 1 1 d . . .
O5 O -0.4736(7) 0.2414(2) 0.2964(2) 0.0423(11) Uani 1 1 d . . .
O6 O -0.1888(7) 0.2609(2) 0.3413(2) 0.0394(11) Uani 1 1 d . . .
O7W O 0.6849(9) 0.1725(4) 0.8827(3) 0.088(2) Uani 1 1 d . . .
N1 N 0.3342(7) 0.2475(2) 0.6508(3) 0.0263(10) Uani 1 1 d . . .
N2 N 0.5606(6) 0.3210(2) 0.6082(3) 0.0263(10) Uani 1 1 d . . .
N3 N 1.1271(7) 0.4865(3) 0.6782(4) 0.0442(14) Uani 1 1 d . . .
N4 N 1.2822(7) 0.5823(3) 0.7352(3) 0.0302(11) Uani 1 1 d . . .
C1 C 0.4947(8) 0.2777(3) 0.6713(3) 0.0282(12) Uani 1 1 d . . .
H1 H 0.5545 0.2701 0.7222 0.034 Uiso 1 1 calc R . .
C2 C 0.2956(8) 0.2719(3) 0.5707(3) 0.0268(12) Uani 1 1 d . . .
H2 H 0.1906 0.2591 0.5401 0.032 Uiso 1 1 calc R . .
C3 C 0.4326(7) 0.3170(3) 0.5437(3) 0.0293(12) Uani 1 1 d . . .
H3A H 0.4402 0.3409 0.4919 0.035 Uiso 1 1 calc R . .
C4 C 0.7263(8) 0.3617(3) 0.6063(4) 0.0293(13) Uani 1 1 d . . .
C5 C 0.8389(8) 0.3710(3) 0.5390(4) 0.0305(13) Uani 1 1 d . . .
H5 H 0.8165 0.3489 0.4870 0.037 Uiso 1 1 calc R . .
C6 C 0.9932(8) 0.4179(3) 0.5569(4) 0.0328(13) Uani 1 1 d . . .
H6 H 1.0855 0.4297 0.5189 0.039 Uiso 1 1 calc R . .
C7 C 0.9888(8) 0.4438(3) 0.6378(4) 0.0352(14) Uani 1 1 d . . .
C8 C 1.1249(8) 0.5589(3) 0.7021(3) 0.0282(12) Uani 1 1 d . . .
H8 H 1.0222 0.5905 0.6962 0.034 Uiso 1 1 calc R . .
C9 C 1.2848(11) 0.4532(5) 0.7150(5) 0.063(2) Uani 1 1 d . . .
H9 H 1.3167 0.4015 0.7168 0.075 Uiso 1 1 calc R . .
C10 C 1.3808(11) 0.5141(5) 0.7474(6) 0.066(2) Uani 1 1 d . . .
H10 H 1.4951 0.5107 0.7738 0.080 Uiso 1 1 calc R . .
C11 C -0.1795(8) 0.1381(3) 0.6361(3) 0.0261(12) Uani 1 1 d . . .
C12 C -0.3060(8) 0.1350(3) 0.5608(3) 0.0247(11) Uani 1 1 d . . .
C13 C -0.2625(8) 0.1751(3) 0.4884(3) 0.0267(12) Uani 1 1 d . . .
H13 H -0.1498 0.2004 0.4849 0.032 Uiso 1 1 calc R . .
C14 C -0.3841(9) 0.1779(3) 0.4213(3) 0.0306(13) Uani 1 1 d . . .
C15 C -0.5481(9) 0.1379(3) 0.4246(3) 0.0299(13) Uani 1 1 d . . .
H15 H -0.6295 0.1394 0.3794 0.036 Uiso 1 1 calc R . .
C16 C -0.5924(8) 0.0953(3) 0.4952(3) 0.0248(12) Uani 1 1 d . . .
C17 C -0.4732(8) 0.0950(3) 0.5646(3) 0.0265(12) Uani 1 1 d . . .
H17 H -0.5051 0.0684 0.6128 0.032 Uiso 1 1 calc R . .
C18 C -0.7697(8) 0.0536(3) 0.4973(3) 0.0270(12) Uani 1 1 d . . .
C19 C -0.3410(10) 0.2291(3) 0.3486(3) 0.0359(15) Uani 1 1 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
Co1 O1 1.967(4) . ?
Co1 O5 1.989(4) 4_666 ?
Co1 N4 2.011(4) 2_646 ?
Co1 N1 2.044(5) . ?
S1 C7 1.714(7) . ?
S1 C4 1.723(6) . ?
O1 C11 1.265(7) . ?
O2 C11 1.242(6) . ?
O3 C18 1.308(6) . ?
O3 H3 0.8200 . ?
O4 C18 1.237(6) . ?
O5 C19 1.287(8) . ?
O5 Co1 1.988(4) 4_565 ?
O6 C19 1.240(8) . ?
N1 C1 1.315(7) . ?
N1 C2 1.377(6) . ?
N2 C1 1.350(7) . ?
N2 C3 1.385(7) . ?
N2 C4 1.394(7) . ?
N3 C8 1.317(7) . ?
N3 C7 1.403(7) . ?
N3 C9 1.407(9) . ?
N4 C8 1.318(7) . ?
N4 C10 1.399(9) . ?
N4 Co1 2.011(4) 2_656 ?
C1 H1 0.9300 . ?
C2 C3 1.339(8) . ?
C2 H2 0.9300 . ?
C3 H3A 0.9300 . ?
C4 C5 1.364(8) . ?
C5 C6 1.413(8) . ?
C5 H5 0.9300 . ?
C6 C7 1.371(8) . ?
C6 H6 0.9300 . ?
C8 H8 0.9300 . ?
C9 C10 1.368(10) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.510(7) . ?
C12 C13 1.391(7) . ?
C12 C17 1.399(8) . ?
C13 C14 1.386(8) . ?
C13 H13 0.9300 . ?
C14 C15 1.379(9) . ?
C14 C19 1.499(7) . ?
C15 C16 1.391(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.402(8) . ?
C16 C18 1.477(8) . ?
C17 H17 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
O1 Co1 O5 107.28(17) . 4_666 ?
O1 Co1 N4 107.95(18) . 2_646 ?
O5 Co1 N4 116.83(18) 4_666 2_646 ?
O1 Co1 N1 95.17(17) . . ?
O5 Co1 N1 106.90(18) 4_666 . ?
N4 Co1 N1 119.95(19) 2_646 . ?
C7 S1 C4 90.0(3) . . ?
C11 O1 Co1 120.4(3) . . ?
C18 O3 H3 109.5 . . ?
C19 O5 Co1 100.6(4) . 4_565 ?
C1 N1 C2 106.4(5) . . ?
C1 N1 Co1 131.8(4) . . ?
C2 N1 Co1 121.5(4) . . ?
C1 N2 C3 106.8(5) . . ?
C1 N2 C4 127.5(5) . . ?
C3 N2 C4 125.6(5) . . ?
C8 N3 C7 129.1(5) . . ?
C8 N3 C9 106.5(5) . . ?
C7 N3 C9 123.4(5) . . ?
C8 N4 C10 103.5(5) . . ?
C8 N4 Co1 129.9(4) . 2_656 ?
C10 N4 Co1 125.4(4) . 2_656 ?
N1 C1 N2 110.7(5) . . ?
N1 C1 H1 124.6 . . ?
N2 C1 H1 124.6 . . ?
C3 C2 N1 109.5(5) . . ?
C3 C2 H2 125.2 . . ?
N1 C2 H2 125.2 . . ?
C2 C3 N2 106.5(5) . . ?
C2 C3 H3A 126.7 . . ?
N2 C3 H3A 126.7 . . ?
C5 C4 N2 126.7(5) . . ?
C5 C4 S1 112.7(4) . . ?
N2 C4 S1 120.6(4) . . ?
C4 C5 C6 112.6(5) . . ?
C4 C5 H5 123.7 . . ?
C6 C5 H5 123.7 . . ?
C7 C6 C5 111.0(6) . . ?
C7 C6 H6 124.5 . . ?
C5 C6 H6 124.5 . . ?
C6 C7 N3 126.1(6) . . ?
C6 C7 S1 113.6(4) . . ?
N3 C7 S1 120.1(5) . . ?
N3 C8 N4 113.6(5) . . ?
N3 C8 H8 123.2 . . ?
N4 C8 H8 123.2 . . ?
C10 C9 N3 104.4(7) . . ?
C10 C9 H9 127.8 . . ?
N3 C9 H9 127.8 . . ?
C9 C10 N4 110.3(7) . . ?
C9 C10 H10 124.9 . . ?
N4 C10 H10 124.9 . . ?
O2 C11 O1 125.6(5) . . ?
O2 C11 C12 118.7(5) . . ?
O1 C11 C12 115.6(5) . . ?
C13 C12 C17 119.1(5) . . ?
C13 C12 C11 120.5(5) . . ?
C17 C12 C11 120.4(5) . . ?
C14 C13 C12 121.1(5) . . ?
C14 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C15 C14 C13 119.8(5) . . ?
C15 C14 C19 121.0(5) . . ?
C13 C14 C19 119.1(5) . . ?
C14 C15 C16 120.3(5) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C15 C16 C17 120.0(5) . . ?
C15 C16 C18 119.1(5) . . ?
C17 C16 C18 120.8(5) . . ?
C12 C17 C16 119.6(5) . . ?
C12 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
O4 C18 O3 123.8(5) . . ?
O4 C18 C16 121.1(5) . . ?
O3 C18 C16 115.1(5) . . ?
O6 C19 O5 121.6(5) . . ?
O6 C19 C14 122.0(6) . . ?
O5 C19 C14 116.3(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O5 Co1 O1 C11 -63.2(4) 4_666 . . . ?
N4 Co1 O1 C11 63.5(4) 2_646 . . . ?
N1 Co1 O1 C11 -172.7(4) . . . . ?
O1 Co1 N1 C1 -177.5(5) . . . . ?
O5 Co1 N1 C1 72.7(5) 4_666 . . . ?
N4 Co1 N1 C1 -63.3(5) 2_646 . . . ?
O1 Co1 N1 C2 9.4(4) . . . . ?
O5 Co1 N1 C2 -100.4(4) 4_666 . . . ?
N4 Co1 N1 C2 123.6(4) 2_646 . . . ?
C2 N1 C1 N2 0.6(6) . . . . ?
Co1 N1 C1 N2 -173.3(3) . . . . ?
C3 N2 C1 N1 -0.5(6) . . . . ?
C4 N2 C1 N1 -179.7(5) . . . . ?
C1 N1 C2 C3 -0.4(6) . . . . ?
Co1 N1 C2 C3 174.2(4) . . . . ?
N1 C2 C3 N2 0.1(6) . . . . ?
C1 N2 C3 C2 0.2(6) . . . . ?
C4 N2 C3 C2 179.4(5) . . . . ?
C1 N2 C4 C5 143.1(6) . . . . ?
C3 N2 C4 C5 -36.0(8) . . . . ?
C1 N2 C4 S1 -40.9(7) . . . . ?
C3 N2 C4 S1 140.0(5) . . . . ?
C7 S1 C4 C5 -1.0(4) . . . . ?
C7 S1 C4 N2 -177.5(4) . . . . ?
N2 C4 C5 C6 177.7(5) . . . . ?
S1 C4 C5 C6 1.5(6) . . . . ?
C4 C5 C6 C7 -1.2(7) . . . . ?
C5 C6 C7 N3 174.7(5) . . . . ?
C5 C6 C7 S1 0.5(6) . . . . ?
C8 N3 C7 C6 110.2(8) . . . . ?
C9 N3 C7 C6 -82.5(9) . . . . ?
C8 N3 C7 S1 -75.8(9) . . . . ?
C9 N3 C7 S1 91.5(8) . . . . ?
C4 S1 C7 C6 0.3(5) . . . . ?
C4 S1 C7 N3 -174.4(5) . . . . ?
C7 N3 C8 N4 -177.0(6) . . . . ?
C9 N3 C8 N4 14.0(8) . . . . ?
C10 N4 C8 N3 -11.8(8) . . . . ?
Co1 N4 C8 N3 -179.7(4) 2_656 . . . ?
C8 N3 C9 C10 -9.7(9) . . . . ?
C7 N3 C9 C10 -179.5(7) . . . . ?
N3 C9 C10 N4 2.9(10) . . . . ?
C8 N4 C10 C9 4.9(9) . . . . ?
Co1 N4 C10 C9 173.5(6) 2_656 . . . ?
Co1 O1 C11 O2 -3.8(7) . . . . ?
Co1 O1 C11 C12 174.4(3) . . . . ?
O2 C11 C12 C13 168.3(5) . . . . ?
O1 C11 C12 C13 -10.1(7) . . . . ?
O2 C11 C12 C17 -8.4(7) . . . . ?
O1 C11 C12 C17 173.2(5) . . . . ?
C17 C12 C13 C14 2.0(8) . . . . ?
C11 C12 C13 C14 -174.7(5) . . . . ?
C12 C13 C14 C15 -2.7(8) . . . . ?
C12 C13 C14 C19 173.0(5) . . . . ?
C13 C14 C15 C16 0.5(8) . . . . ?
C19 C14 C15 C16 -175.1(5) . . . . ?
C14 C15 C16 C17 2.2(8) . . . . ?
C14 C15 C16 C18 179.5(5) . . . . ?
C13 C12 C17 C16 0.7(7) . . . . ?
C11 C12 C17 C16 177.4(4) . . . . ?
C15 C16 C17 C12 -2.8(7) . . . . ?
C18 C16 C17 C12 180.0(5) . . . . ?
C15 C16 C18 O4 -0.6(8) . . . . ?
C17 C16 C18 O4 176.7(5) . . . . ?
C15 C16 C18 O3 178.8(5) . . . . ?
C17 C16 C18 O3 -3.9(7) . . . . ?
Co1 O5 C19 O6 0.6(6) 4_565 . . . ?
Co1 O5 C19 C14 177.2(4) 4_565 . . . ?
C15 C14 C19 O6 -174.4(5) . . . . ?
C13 C14 C19 O6 10.0(8) . . . . ?
C15 C14 C19 O5 9.0(8) . . . . ?
C13 C14 C19 O5 -166.6(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.99
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.631
_refine_diff_density_min         -0.731
_refine_diff_density_rms         0.119
_database_code_depnum_ccdc_archive 'CCDC 995790'
#######################################################################
#
#                 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
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data_18novcm

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            'coordination Polymer'
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H14 N4 O7 S Zn'
_chemical_formula_sum            'C19 H14 N4 O7 S Zn'
_chemical_formula_weight         507.79

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           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n
_symmetry_space_group_name_Hall  '-P 2yn'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   7.2709(15)
_cell_length_b                   17.234(3)
_cell_length_c                   16.173(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.215(4)
_cell_angle_gamma                90.00
_cell_volume                     2026.6(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1778
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      22.30

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1024
_exptl_absorpt_coefficient_mu    1.367
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.8642
_exptl_absorpt_correction_T_max  0.9104
_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            11308
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_sigmaI/netI    0.0621
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.73
_diffrn_reflns_theta_max         26.00
_reflns_number_total             3958
_reflns_number_gt                2772
_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)+(0.1194P)²+8.1402P] 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         3958
_refine_ls_number_parameters     290
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1077
_refine_ls_R_factor_gt           0.0738
_refine_ls_wR_factor_ref         0.2412
_refine_ls_wR_factor_gt          0.1935
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.084
_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
Zn1 Zn 0.85913(12) 0.18282(4) 0.22053(4) 0.0345(3) Uani 1 1 d . . .
S1 S 0.2960(3) -0.09160(12) 0.30221(12) 0.0453(5) Uani 1 1 d . . .
O1 O 1.0371(7) 0.1696(3) 0.1310(3) 0.0362(11) Uani 1 1 d . . .
O2 O 1.2437(7) 0.1041(4) 0.2051(3) 0.0507(15) Uani 1 1 d . . .
O3 O 1.8769(7) 0.0595(3) -0.0624(3) 0.0432(12) Uani 1 1 d . . .
O4 O 1.8073(7) 0.0141(3) 0.0641(3) 0.0397(12) Uani 1 1 d . . .
H4 H 1.8943 -0.0166 0.0545 0.060 Uiso 1 1 calc R . .
O5 O 1.4617(9) 0.2454(3) -0.1960(3) 0.0496(15) Uani 1 1 d . . .
O6 O 1.1731(8) 0.2608(3) -0.1494(3) 0.0494(14) Uani 1 1 d . . .
O7W O 0.3015(13) 0.1629(6) 0.3864(5) 0.117(4) Uani 1 1 d . . .
N1 N 0.7833(8) 0.0800(3) 0.2641(3) 0.0361(13) Uani 1 1 d . . .
N2 N 0.6224(9) -0.0161(4) 0.3159(5) 0.0516(19) Uani 1 1 d . . .
N3 N 0.0522(9) -0.1797(3) 0.3869(3) 0.0344(13) Uani 1 1 d . . .
N4 N -0.1755(8) -0.2548(3) 0.3455(3) 0.0317(13) Uani 1 1 d . . .
C1 C 0.6306(10) 0.0586(4) 0.2988(4) 0.0327(15) Uani 1 1 d . . .
H1 H 0.5334 0.0937 0.3106 0.039 Uiso 1 1 calc R . .
C2 C 0.8726(12) 0.0088(5) 0.2457(6) 0.052(2) Uani 1 1 d . . .
H2 H 0.9842 0.0035 0.2159 0.063 Uiso 1 1 calc R . .
C3 C 0.7715(12) -0.0511(5) 0.2780(6) 0.057(2) Uani 1 1 d . . .
H3 H 0.7980 -0.1050 0.2750 0.069 Uiso 1 1 calc R . .
C4 C 0.4817(11) -0.0578(4) 0.3570(5) 0.0402(18) Uani 1 1 d . . .
C5 C 0.4849(10) -0.0813(4) 0.4380(5) 0.0391(17) Uani 1 1 d . . .
H5 H 0.5789 -0.0683 0.4765 0.047 Uiso 1 1 calc R . .
C6 C 0.3294(10) -0.1277(4) 0.4567(4) 0.0347(16) Uani 1 1 d . . .
H6 H 0.3057 -0.1489 0.5099 0.042 Uiso 1 1 calc R . .
C7 C 0.2180(10) -0.1383(4) 0.3899(4) 0.0360(16) Uani 1 1 d . . .
C8 C -0.0132(11) -0.2238(4) 0.3260(4) 0.0378(17) Uani 1 1 d . . .
H8 H 0.0480 -0.2322 0.2750 0.045 Uiso 1 1 calc R . .
C9 C -0.0761(10) -0.1814(4) 0.4505(4) 0.0374(16) Uani 1 1 d . . .
H9 H -0.0690 -0.1547 0.5018 0.045 Uiso 1 1 calc R . .
C10 C -0.2115(9) -0.2282(4) 0.4246(4) 0.0314(14) Uani 1 1 d . . .
H10 H -0.3172 -0.2413 0.4560 0.038 Uiso 1 1 calc R . .
C11 C 1.1905(10) 0.1351(4) 0.1407(4) 0.0328(15) Uani 1 1 d . . .
C12 C 1.3118(10) 0.1335(4) 0.0649(4) 0.0312(15) Uani 1 1 d . . .
C13 C 1.2614(11) 0.1755(4) -0.0054(4) 0.0353(16) Uani 1 1 d . . .
H13 H 1.1460 0.2013 -0.0072 0.042 Uiso 1 1 calc R . .
C14 C 1.3786(11) 0.1798(4) -0.0726(4) 0.0340(16) Uani 1 1 d . . .
C15 C 1.5446(11) 0.1399(4) -0.0718(4) 0.0378(17) Uani 1 1 d . . .
H15 H 1.6246 0.1427 -0.1180 0.045 Uiso 1 1 calc R . .
C16 C 1.5932(10) 0.0956(4) -0.0026(4) 0.0334(15) Uani 1 1 d . . .
C17 C 1.4770(10) 0.0933(4) 0.0659(4) 0.0323(15) Uani 1 1 d . . .
H17 H 1.5112 0.0640 0.1133 0.039 Uiso 1 1 calc R . .
C18 C 1.7715(10) 0.0541(4) -0.0018(4) 0.0333(15) Uani 1 1 d . . .
C19 C 1.3287(13) 0.2322(4) -0.1438(4) 0.046(2) Uani 1 1 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 O1 1.959(5) . ?
Zn1 O5 1.976(5) 4_566 ?
Zn1 N1 1.986(5) . ?
Zn1 N4 2.017(6) 2 ?
S1 C4 1.715(9) . ?
S1 C7 1.728(7) . ?
O1 C11 1.273(8) . ?
O2 C11 1.233(8) . ?
O3 C18 1.250(8) . ?
O4 C18 1.294(8) . ?
O4 H4 0.8400 . ?
O5 C19 1.306(10) . ?
O5 Zn1 1.976(5) 4_665 ?
O6 C19 1.237(10) . ?
N1 C1 1.299(9) . ?
N1 C2 1.420(10) . ?
N2 C1 1.318(9) . ?
N2 C3 1.386(10) . ?
N2 C4 1.418(9) . ?
N3 C8 1.332(9) . ?
N3 C9 1.391(8) . ?
N3 C7 1.401(9) . ?
N4 C8 1.334(9) . ?
N4 C10 1.385(8) . ?
N4 Zn1 2.017(6) 2_545 ?
C1 H1 0.9500 . ?
C2 C3 1.372(11) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C5 1.371(10) . ?
C5 C6 1.418(10) . ?
C5 H5 0.9500 . ?
C6 C7 1.361(10) . ?
C6 H6 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.339(10) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.513(9) . ?
C12 C17 1.387(10) . ?
C12 C13 1.396(9) . ?
C13 C14 1.385(10) . ?
C13 H13 0.9500 . ?
C14 C15 1.388(11) . ?
C14 C19 1.506(9) . ?
C15 C16 1.399(9) . ?
C15 H15 0.9500 . ?
C16 C17 1.397(9) . ?
C16 C18 1.481(10) . ?
C17 H17 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
O1 Zn1 O5 109.2(2) . 4_566 ?
O1 Zn1 N1 110.1(2) . . ?
O5 Zn1 N1 114.9(2) 4_566 . ?
O1 Zn1 N4 96.2(2) . 2 ?
O5 Zn1 N4 106.0(2) 4_566 2 ?
N1 Zn1 N4 118.6(2) . 2 ?
C4 S1 C7 89.7(3) . . ?
C11 O1 Zn1 123.0(4) . . ?
C18 O4 H4 109.5 . . ?
C19 O5 Zn1 105.8(5) . 4_665 ?
C1 N1 C2 103.7(6) . . ?
C1 N1 Zn1 130.2(5) . . ?
C2 N1 Zn1 124.7(5) . . ?
C1 N2 C3 107.2(6) . . ?
C1 N2 C4 128.8(6) . . ?
C3 N2 C4 123.6(6) . . ?
C8 N3 C9 107.2(6) . . ?
C8 N3 C7 128.4(6) . . ?
C9 N3 C7 124.4(6) . . ?
C8 N4 C10 104.9(6) . . ?
C8 N4 Zn1 132.2(5) . 2_545 ?
C10 N4 Zn1 122.6(5) . 2_545 ?
N1 C1 N2 114.0(6) . . ?
N1 C1 H1 123.0 . . ?
N2 C1 H1 123.0 . . ?
C3 C2 N1 108.9(7) . . ?
C3 C2 H2 125.5 . . ?
N1 C2 H2 125.5 . . ?
C2 C3 N2 105.2(7) . . ?
C2 C3 H3 127.4 . . ?
N2 C3 H3 127.4 . . ?
C5 C4 N2 126.0(8) . . ?
C5 C4 S1 113.8(5) . . ?
N2 C4 S1 119.9(6) . . ?
C4 C5 C6 111.1(7) . . ?
C4 C5 H5 124.4 . . ?
C6 C5 H5 124.4 . . ?
C7 C6 C5 112.2(6) . . ?
C7 C6 H6 123.9 . . ?
C5 C6 H6 123.9 . . ?
C6 C7 N3 127.2(6) . . ?
C6 C7 S1 113.2(5) . . ?
N3 C7 S1 119.6(5) . . ?
N3 C8 N4 111.5(6) . . ?
N3 C8 H8 124.2 . . ?
N4 C8 H8 124.2 . . ?
C10 C9 N3 106.0(6) . . ?
C10 C9 H9 127.0 . . ?
N3 C9 H9 127.0 . . ?
C9 C10 N4 110.3(6) . . ?
C9 C10 H10 124.8 . . ?
N4 C10 H10 124.8 . . ?
O2 C11 O1 125.3(6) . . ?
O2 C11 C12 119.7(6) . . ?
O1 C11 C12 115.0(6) . . ?
C17 C12 C13 119.6(6) . . ?
C17 C12 C11 120.4(6) . . ?
C13 C12 C11 119.9(7) . . ?
C14 C13 C12 120.4(7) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C15 120.2(6) . . ?
C13 C14 C19 118.9(6) . . ?
C15 C14 C19 120.7(6) . . ?
C14 C15 C16 119.7(7) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C17 C16 C15 119.9(7) . . ?
C17 C16 C18 120.7(6) . . ?
C15 C16 C18 119.3(6) . . ?
C12 C17 C16 120.1(6) . . ?
C12 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
O3 C18 O4 124.3(7) . . ?
O3 C18 C16 119.7(6) . . ?
O4 C18 C16 116.0(6) . . ?
O6 C19 O5 124.2(7) . . ?
O6 C19 C14 120.8(7) . . ?
O5 C19 C14 114.9(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
O5 Zn1 O1 C11 67.8(5) 4_566 . . . ?
N1 Zn1 O1 C11 -59.2(5) . . . . ?
N4 Zn1 O1 C11 177.2(5) 2 . . . ?
O1 Zn1 N1 C1 -151.8(6) . . . . ?
O5 Zn1 N1 C1 84.4(7) 4_566 . . . ?
N4 Zn1 N1 C1 -42.4(7) 2 . . . ?
O1 Zn1 N1 C2 12.3(7) . . . . ?
O5 Zn1 N1 C2 -111.5(6) 4_566 . . . ?
N4 Zn1 N1 C2 121.7(6) 2 . . . ?
C2 N1 C1 N2 9.5(9) . . . . ?
Zn1 N1 C1 N2 176.1(5) . . . . ?
C3 N2 C1 N1 -10.0(10) . . . . ?
C4 N2 C1 N1 176.5(8) . . . . ?
C1 N1 C2 C3 -5.3(9) . . . . ?
Zn1 N1 C2 C3 -172.9(6) . . . . ?
N1 C2 C3 N2 -0.2(10) . . . . ?
C1 N2 C3 C2 5.7(10) . . . . ?
C4 N2 C3 C2 179.6(8) . . . . ?
C1 N2 C4 C5 -101.1(10) . . . . ?
C3 N2 C4 C5 86.4(11) . . . . ?
C1 N2 C4 S1 85.4(10) . . . . ?
C3 N2 C4 S1 -87.1(9) . . . . ?
C7 S1 C4 C5 0.4(6) . . . . ?
C7 S1 C4 N2 174.6(6) . . . . ?
N2 C4 C5 C6 -174.7(6) . . . . ?
S1 C4 C5 C6 -0.8(8) . . . . ?
C4 C5 C6 C7 1.0(8) . . . . ?
C5 C6 C7 N3 -178.8(6) . . . . ?
C5 C6 C7 S1 -0.7(8) . . . . ?
C8 N3 C7 C6 -143.1(7) . . . . ?
C9 N3 C7 C6 36.7(11) . . . . ?
C8 N3 C7 S1 38.9(9) . . . . ?
C9 N3 C7 S1 -141.4(6) . . . . ?
C4 S1 C7 C6 0.2(6) . . . . ?
C4 S1 C7 N3 178.5(5) . . . . ?
C9 N3 C8 N4 -0.4(8) . . . . ?
C7 N3 C8 N4 179.4(6) . . . . ?
C10 N4 C8 N3 -0.5(7) . . . . ?
Zn1 N4 C8 N3 173.0(4) 2_545 . . . ?
C8 N3 C9 C10 1.2(8) . . . . ?
C7 N3 C9 C10 -178.6(6) . . . . ?
N3 C9 C10 N4 -1.5(8) . . . . ?
C8 N4 C10 C9 1.3(7) . . . . ?
Zn1 N4 C10 C9 -173.0(5) 2_545 . . . ?
Zn1 O1 C11 O2 2.4(10) . . . . ?
Zn1 O1 C11 C12 -177.8(4) . . . . ?
O2 C11 C12 C17 4.1(10) . . . . ?
O1 C11 C12 C17 -175.7(6) . . . . ?
O2 C11 C12 C13 -173.1(7) . . . . ?
O1 C11 C12 C13 7.1(9) . . . . ?
C17 C12 C13 C14 -2.6(10) . . . . ?
C11 C12 C13 C14 174.6(6) . . . . ?
C12 C13 C14 C15 2.4(10) . . . . ?
C12 C13 C14 C19 -173.8(6) . . . . ?
C13 C14 C15 C16 -0.3(10) . . . . ?
C19 C14 C15 C16 175.8(6) . . . . ?
C14 C15 C16 C17 -1.5(10) . . . . ?
C14 C15 C16 C18 -179.2(6) . . . . ?
C13 C12 C17 C16 0.8(10) . . . . ?
C11 C12 C17 C16 -176.4(6) . . . . ?
C15 C16 C17 C12 1.3(10) . . . . ?
C18 C16 C17 C12 178.9(6) . . . . ?
C17 C16 C18 O3 -177.1(6) . . . . ?
C15 C16 C18 O3 0.5(10) . . . . ?
C17 C16 C18 O4 2.5(9) . . . . ?
C15 C16 C18 O4 -179.9(6) . . . . ?
Zn1 O5 C19 O6 0.1(9) 4_665 . . . ?
Zn1 O5 C19 C14 -178.4(5) 4_665 . . . ?
C13 C14 C19 O6 -12.1(11) . . . . ?
C15 C14 C19 O6 171.7(7) . . . . ?
C13 C14 C19 O5 166.4(6) . . . . ?
C15 C14 C19 O5 -9.7(10) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.650
_refine_diff_density_min         -1.097
_refine_diff_density_rms         0.153
_database_code_depnum_ccdc_archive 'CCDC 912259'
#######################################################################
#
#                 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
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data_24marb

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            'Coordination polymer'
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H20 Co N4 O7 S'
_chemical_formula_sum            'C24 H20 Co N4 O7 S'
_chemical_formula_weight         567.43

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                   28.205(6)
_cell_length_b                   12.181(2)
_cell_length_c                   15.442(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.09(3)
_cell_angle_gamma                90.00
_cell_volume                     5043.1(17)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3292
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      26.74

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_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    1.495
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2328
_exptl_absorpt_coefficient_mu    0.815
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.9377
_exptl_absorpt_correction_T_max  0.9604
_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            12911
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_sigmaI/netI    0.0451
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.84
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4442
_reflns_number_gt                3561
_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)+(0.0693P)²+6.2433P] 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         4442
_refine_ls_number_parameters     316
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0431
_refine_ls_wR_factor_ref         0.1334
_refine_ls_wR_factor_gt          0.1155
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.140241(16) 1.24261(3) 0.47233(3) 0.02088(16) Uani 1 1 d . . .
S1 S 0.17294(3) 0.72210(7) 0.40133(6) 0.0261(2) Uani 1 1 d . . .
O1 O 0.08394(8) 1.2060(2) 0.52011(16) 0.0284(6) Uani 1 1 d . . .
O2 O 0.06128(9) 1.1797(2) 0.37165(16) 0.0295(6) Uani 1 1 d . . .
O3 O -0.14396(8) 1.0916(2) 0.45437(15) 0.0290(6) Uani 1 1 d . . .
O4 O -0.30330(9) 1.24017(18) 0.08576(15) 0.0259(5) Uani 1 1 d . . .
O5 O -0.33234(9) 1.0721(2) 0.09670(15) 0.0292(6) Uani 1 1 d . . .
N1 N 0.16971(10) 1.1080(2) 0.42764(17) 0.0212(6) Uani 1 1 d . . .
N2 N 0.17486(10) 0.9420(2) 0.37526(17) 0.0218(6) Uani 1 1 d . . .
N3 N 0.13664(10) 0.5287(2) 0.31944(18) 0.0224(6) Uani 1 1 d . . .
N4 N 0.13683(10) 0.3667(2) 0.38299(18) 0.0248(6) Uani 1 1 d . . .
C1 C 0.14463(13) 1.0281(2) 0.3762(2) 0.0215(7) Uani 1 1 d . . .
H1 H 0.1107 1.0304 0.3447 0.026 Uiso 1 1 calc R . .
C2 C 0.21815(12) 1.0713(3) 0.4630(2) 0.0235(7) Uani 1 1 d . . .
H2 H 0.2443 1.1108 0.5023 0.028 Uiso 1 1 calc R . .
C3 C 0.22177(12) 0.9692(3) 0.4317(2) 0.0243(7) Uani 1 1 d . . .
H3 H 0.2503 0.9258 0.4455 0.029 Uiso 1 1 calc R . .
C4 C 0.15890(12) 0.8387(3) 0.3338(2) 0.0218(7) Uani 1 1 d . . .
C5 C 0.13004(13) 0.8173(3) 0.2473(2) 0.0254(8) Uani 1 1 d . . .
H5 H 0.1191 0.8706 0.2024 0.031 Uiso 1 1 calc R . .
C6 C 0.11846(13) 0.7042(3) 0.2337(2) 0.0236(7) Uani 1 1 d . . .
H6 H 0.0989 0.6746 0.1787 0.028 Uiso 1 1 calc R . .
C7 C 0.13905(13) 0.6443(3) 0.3096(2) 0.0249(7) Uani 1 1 d . . .
C8 C 0.14065(13) 0.4734(3) 0.3974(2) 0.0256(8) Uani 1 1 d . . .
H8 H 0.1455 0.5064 0.4538 0.031 Uiso 1 1 calc R . .
C9 C 0.12974(14) 0.4520(3) 0.2510(2) 0.0312(8) Uani 1 1 d . . .
H9 H 0.1262 0.4653 0.1900 0.037 Uiso 1 1 calc R . .
C10 C 0.12927(15) 0.3539(3) 0.2908(2) 0.0324(8) Uani 1 1 d . . .
H10 H 0.1245 0.2869 0.2605 0.039 Uiso 1 1 calc R . .
C11 C 0.05093(13) 1.1790(3) 0.4445(2) 0.0273(8) Uani 1 1 d . . .
C12 C 0.00013(12) 1.1505(3) 0.4468(2) 0.0266(8) Uani 1 1 d . . .
C13 C -0.03787(12) 1.1304(3) 0.3662(2) 0.0240(7) Uani 1 1 d . . .
H13 H -0.0310 1.1312 0.3111 0.029 Uiso 1 1 calc R . .
C14 C -0.08623(12) 1.1089(3) 0.3671(2) 0.0244(7) Uani 1 1 d . . .
H14 H -0.1114 1.0942 0.3131 0.029 Uiso 1 1 calc R . .
C15 C -0.09633(12) 1.1097(3) 0.4485(2) 0.0249(7) Uani 1 1 d . . .
C16 C -0.05873(14) 1.1269(3) 0.5295(2) 0.0368(9) Uani 1 1 d . . .
H16 H -0.0657 1.1253 0.5845 0.044 Uiso 1 1 calc R . .
C17 C -0.01119(14) 1.1463(3) 0.5282(2) 0.0354(9) Uani 1 1 d . . .
H17 H 0.0141 1.1569 0.5829 0.043 Uiso 1 1 calc R . .
C18 C -0.18361(12) 1.1070(3) 0.3741(2) 0.0249(7) Uani 1 1 d . . .
C19 C -0.21133(13) 1.0166(3) 0.3339(2) 0.0253(7) Uani 1 1 d . . .
H19 H -0.2037 0.9470 0.3591 0.030 Uiso 1 1 calc R . .
C20 C -0.25081(13) 1.0324(3) 0.2550(2) 0.0249(7) Uani 1 1 d . . .
H20 H -0.2703 0.9726 0.2277 0.030 Uiso 1 1 calc R . .
C21 C -0.26192(12) 1.1352(3) 0.2160(2) 0.0220(7) Uani 1 1 d . . .
C22 C -0.23345(13) 1.2248(3) 0.2584(2) 0.0245(7) Uani 1 1 d . . .
H22 H -0.2405 1.2943 0.2325 0.029 Uiso 1 1 calc R . .
C23 C -0.19492(13) 1.2116(3) 0.3386(2) 0.0261(8) Uani 1 1 d . . .
H23 H -0.1769 1.2719 0.3684 0.031 Uiso 1 1 calc R . .
C24 C -0.30259(12) 1.1488(3) 0.1267(2) 0.0226(7) Uani 1 1 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
Co1 O4 1.979(2) 8_576 ?
Co1 O1 1.998(2) . ?
Co1 N4 2.029(3) 1_565 ?
Co1 N1 2.052(3) . ?
S1 C7 1.725(3) . ?
S1 C4 1.733(3) . ?
O1 C11 1.289(4) . ?
O2 C11 1.248(4) . ?
O3 C15 1.392(4) . ?
O3 C18 1.401(4) . ?
O4 C24 1.277(4) . ?
O4 Co1 1.979(2) 8_475 ?
O5 C24 1.245(4) . ?
N1 C1 1.315(4) . ?
N1 C2 1.379(4) . ?
N2 C1 1.354(4) . ?
N2 C3 1.380(4) . ?
N2 C4 1.421(4) . ?
N3 C8 1.353(4) . ?
N3 C9 1.378(4) . ?
N3 C7 1.420(4) . ?
N4 C8 1.317(4) . ?
N4 C10 1.381(4) . ?
N4 Co1 2.029(3) 1_545 ?
C1 H1 0.9300 . ?
C2 C3 1.350(5) . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C4 C5 1.355(5) . ?
C5 C6 1.417(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.349(5) . ?
C6 H6 0.9300 . ?
C8 H8 0.9300 . ?
C9 C10 1.346(5) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.485(5) . ?
C12 C13 1.389(5) . ?
C12 C17 1.391(5) . ?
C13 C14 1.393(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.373(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.381(5) . ?
C16 C17 1.367(5) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.381(5) . ?
C18 C23 1.384(5) . ?
C19 C20 1.385(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.382(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.393(5) . ?
C21 C24 1.504(4) . ?
C22 C23 1.381(5) . ?
C22 H22 0.9300 . ?
C23 H23 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
O4 Co1 O1 102.13(10) 8_576 . ?
O4 Co1 N4 112.22(10) 8_576 1_565 ?
O1 Co1 N4 122.84(11) . 1_565 ?
O4 Co1 N1 94.80(10) 8_576 . ?
O1 Co1 N1 113.38(10) . . ?
N4 Co1 N1 107.78(11) 1_565 . ?
C7 S1 C4 89.48(16) . . ?
C11 O1 Co1 99.0(2) . . ?
C15 O3 C18 116.3(2) . . ?
C24 O4 Co1 114.5(2) . 8_475 ?
C1 N1 C2 106.3(3) . . ?
C1 N1 Co1 126.6(2) . . ?
C2 N1 Co1 125.5(2) . . ?
C1 N2 C3 106.9(3) . . ?
C1 N2 C4 125.3(3) . . ?
C3 N2 C4 127.2(3) . . ?
C8 N3 C9 107.3(3) . . ?
C8 N3 C7 126.5(3) . . ?
C9 N3 C7 126.2(3) . . ?
C8 N4 C10 105.3(3) . . ?
C8 N4 Co1 129.5(2) . 1_545 ?
C10 N4 Co1 125.2(2) . 1_545 ?
N1 C1 N2 110.9(3) . . ?
N1 C1 H1 124.5 . . ?
N2 C1 H1 124.5 . . ?
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 128.5(3) . . ?
C5 C4 S1 113.0(2) . . ?
N2 C4 S1 118.2(2) . . ?
C4 C5 C6 111.9(3) . . ?
C4 C5 H5 124.1 . . ?
C6 C5 H5 124.1 . . ?
C7 C6 C5 112.3(3) . . ?
C7 C6 H6 123.8 . . ?
C5 C6 H6 123.8 . . ?
C6 C7 N3 127.4(3) . . ?
C6 C7 S1 113.3(3) . . ?
N3 C7 S1 119.3(2) . . ?
N4 C8 N3 111.1(3) . . ?
N4 C8 H8 124.4 . . ?
N3 C8 H8 124.4 . . ?
C10 C9 N3 105.7(3) . . ?
C10 C9 H9 127.2 . . ?
N3 C9 H9 127.2 . . ?
C9 C10 N4 110.5(3) . . ?
C9 C10 H10 124.7 . . ?
N4 C10 H10 124.7 . . ?
O2 C11 O1 120.6(3) . . ?
O2 C11 C12 121.4(3) . . ?
O1 C11 C12 118.0(3) . . ?
C13 C12 C17 118.3(3) . . ?
C13 C12 C11 120.1(3) . . ?
C17 C12 C11 121.6(3) . . ?
C12 C13 C14 120.6(3) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C15 C14 C13 119.4(3) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C14 C15 C16 120.7(3) . . ?
C14 C15 O3 122.5(3) . . ?
C16 C15 O3 116.8(3) . . ?
C17 C16 C15 119.6(3) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C16 C17 C12 121.4(3) . . ?
C16 C17 H17 119.3 . . ?
C12 C17 H17 119.3 . . ?
C19 C18 C23 121.8(3) . . ?
C19 C18 O3 118.4(3) . . ?
C23 C18 O3 119.7(3) . . ?
C18 C19 C20 118.2(3) . . ?
C18 C19 H19 120.9 . . ?
C20 C19 H19 120.9 . . ?
C21 C20 C19 121.4(3) . . ?
C21 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
C20 C21 C22 119.0(3) . . ?
C20 C21 C24 120.3(3) . . ?
C22 C21 C24 120.6(3) . . ?
C23 C22 C21 120.6(3) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C22 C23 C18 118.9(3) . . ?
C22 C23 H23 120.6 . . ?
C18 C23 H23 120.6 . . ?
O5 C24 O4 124.4(3) . . ?
O5 C24 C21 119.5(3) . . ?
O4 C24 C21 116.1(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O4 Co1 O1 C11 -170.3(2) 8_576 . . . ?
N4 Co1 O1 C11 62.9(2) 1_565 . . . ?
N1 Co1 O1 C11 -69.6(2) . . . . ?
O4 Co1 N1 C1 150.7(3) 8_576 . . . ?
O1 Co1 N1 C1 45.2(3) . . . . ?
N4 Co1 N1 C1 -94.1(3) 1_565 . . . ?
O4 Co1 N1 C2 -12.9(3) 8_576 . . . ?
O1 Co1 N1 C2 -118.3(3) . . . . ?
N4 Co1 N1 C2 102.3(3) 1_565 . . . ?
C2 N1 C1 N2 -1.1(4) . . . . ?
Co1 N1 C1 N2 -167.2(2) . . . . ?
C3 N2 C1 N1 1.4(4) . . . . ?
C4 N2 C1 N1 173.5(3) . . . . ?
C1 N1 C2 C3 0.4(4) . . . . ?
Co1 N1 C2 C3 166.7(2) . . . . ?
N1 C2 C3 N2 0.5(4) . . . . ?
C1 N2 C3 C2 -1.2(4) . . . . ?
C4 N2 C3 C2 -173.1(3) . . . . ?
C1 N2 C4 C5 52.4(5) . . . . ?
C3 N2 C4 C5 -137.1(4) . . . . ?
C1 N2 C4 S1 -122.0(3) . . . . ?
C3 N2 C4 S1 48.5(4) . . . . ?
C7 S1 C4 C5 0.2(3) . . . . ?
C7 S1 C4 N2 175.5(3) . . . . ?
N2 C4 C5 C6 -174.7(3) . . . . ?
S1 C4 C5 C6 0.0(4) . . . . ?
C4 C5 C6 C7 -0.3(4) . . . . ?
C5 C6 C7 N3 -177.6(3) . . . . ?
C5 C6 C7 S1 0.5(4) . . . . ?
C8 N3 C7 C6 -154.2(4) . . . . ?
C9 N3 C7 C6 25.8(6) . . . . ?
C8 N3 C7 S1 27.7(5) . . . . ?
C9 N3 C7 S1 -152.3(3) . . . . ?
C4 S1 C7 C6 -0.4(3) . . . . ?
C4 S1 C7 N3 177.8(3) . . . . ?
C10 N4 C8 N3 -0.9(4) . . . . ?
Co1 N4 C8 N3 179.6(2) 1_545 . . . ?
C9 N3 C8 N4 0.1(4) . . . . ?
C7 N3 C8 N4 -179.9(3) . . . . ?
C8 N3 C9 C10 0.8(4) . . . . ?
C7 N3 C9 C10 -179.2(3) . . . . ?
N3 C9 C10 N4 -1.4(4) . . . . ?
C8 N4 C10 C9 1.5(4) . . . . ?
Co1 N4 C10 C9 -179.0(3) 1_545 . . . ?
Co1 O1 C11 O2 1.6(4) . . . . ?
Co1 O1 C11 C12 -176.6(3) . . . . ?
O2 C11 C12 C13 -3.9(5) . . . . ?
O1 C11 C12 C13 174.3(3) . . . . ?
O2 C11 C12 C17 177.9(3) . . . . ?
O1 C11 C12 C17 -3.9(5) . . . . ?
C17 C12 C13 C14 1.4(5) . . . . ?
C11 C12 C13 C14 -176.8(3) . . . . ?
C12 C13 C14 C15 1.1(5) . . . . ?
C13 C14 C15 C16 -2.8(5) . . . . ?
C13 C14 C15 O3 178.4(3) . . . . ?
C18 O3 C15 C14 -19.7(5) . . . . ?
C18 O3 C15 C16 161.5(3) . . . . ?
C14 C15 C16 C17 1.8(6) . . . . ?
O3 C15 C16 C17 -179.3(3) . . . . ?
C15 C16 C17 C12 0.8(6) . . . . ?
C13 C12 C17 C16 -2.4(6) . . . . ?
C11 C12 C17 C16 175.8(4) . . . . ?
C15 O3 C18 C19 113.1(4) . . . . ?
C15 O3 C18 C23 -68.8(4) . . . . ?
C23 C18 C19 C20 1.3(5) . . . . ?
O3 C18 C19 C20 179.3(3) . . . . ?
C18 C19 C20 C21 1.2(5) . . . . ?
C19 C20 C21 C22 -1.6(5) . . . . ?
C19 C20 C21 C24 175.5(3) . . . . ?
C20 C21 C22 C23 -0.5(5) . . . . ?
C24 C21 C22 C23 -177.6(3) . . . . ?
C21 C22 C23 C18 2.9(5) . . . . ?
C19 C18 C23 C22 -3.3(5) . . . . ?
O3 C18 C23 C22 178.7(3) . . . . ?
Co1 O4 C24 O5 4.7(4) 8_475 . . . ?
Co1 O4 C24 C21 -176.6(2) 8_475 . . . ?
C20 C21 C24 O5 13.6(5) . . . . ?
C22 C21 C24 O5 -169.3(3) . . . . ?
C20 C21 C24 O4 -165.2(3) . . . . ?
C22 C21 C24 O4 11.9(5) . . . . ?

# 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 0.500 0.000 0.030 482 87 ' '
2 0.000 0.500 0.762 482 87 " ''two water molecules / formula unit"
_platon_squeeze_details          
;
;

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.379
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.085
_database_code_depnum_ccdc_archive 'CCDC 941031'
#######################################################################
#
#                 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_11auga

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            'Coordination polymer'
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H20 N4 O7 S Zn'
_chemical_formula_sum            'C24 H20 N4 O7 S Zn'
_chemical_formula_weight         573.87

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           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                   28.266(6)
_cell_length_b                   12.094(2)
_cell_length_c                   15.364(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.51(3)
_cell_angle_gamma                90.00
_cell_volume                     5009.0(17)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4369
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      27.45

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2352
_exptl_absorpt_coefficient_mu    1.116
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.9062
_exptl_absorpt_correction_T_max  0.9567
_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            17616
_diffrn_reflns_av_R_equivalents  0.0869
_diffrn_reflns_av_sigmaI/netI    0.0883
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.17
_diffrn_reflns_theta_max         25.99
_reflns_number_total             4911
_reflns_number_gt                3386
_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)+(0.0626P)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         4911
_refine_ls_number_parameters     316
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0874
_refine_ls_R_factor_gt           0.0529
_refine_ls_wR_factor_ref         0.1207
_refine_ls_wR_factor_gt          0.1108
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_restrained_S_all      0.980
_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
Zn1 Zn 0.358939(16) 0.75579(3) 0.02472(3) 0.01105(14) Uani 1 1 d . . .
S1 S 0.32560(4) 0.27668(7) 0.09838(6) 0.0162(2) Uani 1 1 d . . .
O1 O 0.41869(9) 0.7830(2) -0.01198(17) 0.0203(7) Uani 1 1 d . . .
O2 O 0.44108(10) 0.8294(2) 0.13378(17) 0.0203(6) Uani 1 1 d . . .
O3 O 0.64433(9) 0.9021(2) 0.04435(16) 0.0156(6) Uani 1 1 d . . .
O4 O 0.80486(9) 0.7572(2) 0.40981(16) 0.0164(6) Uani 1 1 d . . .
O5 O 0.83031(9) 0.9300(2) 0.40052(16) 0.0163(6) Uani 1 1 d . . .
N1 N 0.36221(11) 0.6328(2) 0.11439(19) 0.0113(7) Uani 1 1 d . . .
N2 N 0.36267(11) 0.4709(2) 0.17806(19) 0.0106(7) Uani 1 1 d . . .
N3 N 0.32470(12) 0.0556(2) 0.12438(19) 0.0117(7) Uani 1 1 d . . .
N4 N 0.32973(12) -0.1099(2) 0.07052(19) 0.0128(7) Uani 1 1 d . . .
C1 C 0.35867(14) 0.5257(3) 0.0996(2) 0.0141(9) Uani 1 1 d . . .
H1 H 0.3541 0.4923 0.0431 0.017 Uiso 1 1 calc R . .
C2 C 0.36879(15) 0.6468(3) 0.2061(3) 0.0177(9) Uani 1 1 d . . .
H2 H 0.3726 0.7147 0.2358 0.021 Uiso 1 1 calc R . .
C3 C 0.36894(14) 0.5482(3) 0.2467(2) 0.0144(9) Uani 1 1 d . . .
H3 H 0.3725 0.5349 0.3080 0.017 Uiso 1 1 calc R . .
C4 C 0.36024(14) 0.3545(3) 0.1890(2) 0.0127(8) Uani 1 1 d . . .
C5 C 0.38178(14) 0.2939(3) 0.2644(2) 0.0147(9) Uani 1 1 d . . .
H5 H 0.4020 0.3233 0.3189 0.018 Uiso 1 1 calc R . .
C6 C 0.36988(14) 0.1804(3) 0.2505(2) 0.0151(9) Uani 1 1 d . . .
H6 H 0.3812 0.1263 0.2949 0.018 Uiso 1 1 calc R . .
C7 C 0.34034(14) 0.1596(3) 0.1653(2) 0.0131(8) Uani 1 1 d . . .
C8 C 0.35482(14) -0.0294(3) 0.1215(2) 0.0116(8) Uani 1 1 d . . .
H8 H 0.3887 -0.0311 0.1515 0.014 Uiso 1 1 calc R . .
C9 C 0.27738(14) 0.0277(3) 0.0710(2) 0.0151(9) Uani 1 1 d . . .
H9 H 0.2488 0.0703 0.0600 0.018 Uiso 1 1 calc R . .
C10 C 0.28151(14) -0.0739(3) 0.0384(2) 0.0116(8) Uani 1 1 d . . .
H10 H 0.2555 -0.1139 -0.0002 0.014 Uiso 1 1 calc R . .
C11 C 0.45095(15) 0.8185(3) 0.0611(3) 0.0159(9) Uani 1 1 d . . .
C12 C 0.50176(14) 0.8436(3) 0.0556(2) 0.0146(9) Uani 1 1 d . . .
C13 C 0.51299(15) 0.8396(4) -0.0261(2) 0.0222(10) Uani 1 1 d . . .
H13 H 0.4881 0.8236 -0.0798 0.027 Uiso 1 1 calc R . .
C14 C 0.56051(15) 0.8590(4) -0.0289(3) 0.0236(10) Uani 1 1 d . . .
H14 H 0.5676 0.8564 -0.0841 0.028 Uiso 1 1 calc R . .
C15 C 0.59753(13) 0.8824(3) 0.0510(2) 0.0125(9) Uani 1 1 d . . .
C16 C 0.58674(14) 0.8888(3) 0.1329(2) 0.0112(8) Uani 1 1 d . . .
H16 H 0.6116 0.9064 0.1863 0.013 Uiso 1 1 calc R . .
C17 C 0.53907(14) 0.8689(3) 0.1355(2) 0.0150(9) Uani 1 1 d . . .
H17 H 0.5319 0.8724 0.1907 0.018 Uiso 1 1 calc R . .
C18 C 0.68374(14) 0.8871(3) 0.1234(2) 0.0126(8) Uani 1 1 d . . .
C19 C 0.71100(14) 0.9794(3) 0.1628(2) 0.0137(8) Uani 1 1 d . . .
H19 H 0.7029 1.0491 0.1371 0.016 Uiso 1 1 calc R . .
C20 C 0.75047(14) 0.9653(3) 0.2411(2) 0.0121(8) Uani 1 1 d . . .
H20 H 0.7695 1.0261 0.2675 0.015 Uiso 1 1 calc R . .
C21 C 0.76202(13) 0.8619(3) 0.2807(2) 0.0099(8) Uani 1 1 d . . .
C22 C 0.73404(14) 0.7717(3) 0.2397(3) 0.0158(9) Uani 1 1 d . . .
H22 H 0.7414 0.7022 0.2662 0.019 Uiso 1 1 calc R . .
C23 C 0.69554(14) 0.7832(3) 0.1604(2) 0.0162(9) Uani 1 1 d . . .
H23 H 0.6777 0.7216 0.1321 0.019 Uiso 1 1 calc R . .
C24 C 0.80245(13) 0.8510(3) 0.3697(2) 0.0118(8) Uani 1 1 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 O1 1.963(3) . ?
Zn1 O4 1.963(2) 8_465 ?
Zn1 N1 2.010(3) . ?
Zn1 N4 2.041(3) 1_565 ?
S1 C4 1.721(4) . ?
S1 C7 1.725(4) . ?
O1 C11 1.288(4) . ?
O2 C11 1.237(4) . ?
O3 C15 1.378(4) . ?
O3 C18 1.391(4) . ?
O4 C24 1.284(4) . ?
O4 Zn1 1.963(2) 8_566 ?
O5 C24 1.238(4) . ?
N1 C1 1.315(4) . ?
N1 C2 1.375(5) . ?
N2 C1 1.350(5) . ?
N2 C3 1.380(4) . ?
N2 C4 1.422(4) . ?
N3 C8 1.344(5) . ?
N3 C9 1.384(5) . ?
N3 C7 1.417(4) . ?
N4 C8 1.315(4) . ?
N4 C10 1.373(5) . ?
N4 Zn1 2.041(3) 1_545 ?
C1 H1 0.9300 . ?
C2 C3 1.345(5) . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C4 C5 1.352(5) . ?
C5 C6 1.415(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.347(5) . ?
C6 H6 0.9300 . ?
C8 H8 0.9300 . ?
C9 C10 1.345(5) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.495(5) . ?
C12 C13 1.385(5) . ?
C12 C17 1.391(5) . ?
C13 C14 1.377(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.381(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.384(5) . ?
C16 C17 1.381(5) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C23 1.378(5) . ?
C18 C19 1.388(5) . ?
C19 C20 1.383(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.386(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.383(5) . ?
C21 C24 1.500(5) . ?
C22 C23 1.375(5) . ?
C22 H22 0.9300 . ?
C23 H23 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
O1 Zn1 O4 105.04(11) . 8_465 ?
O1 Zn1 N1 117.06(12) . . ?
O4 Zn1 N1 114.84(11) 8_465 . ?
O1 Zn1 N4 115.96(12) . 1_565 ?
O4 Zn1 N4 95.01(11) 8_465 1_565 ?
N1 Zn1 N4 107.01(12) . 1_565 ?
C4 S1 C7 89.45(18) . . ?
C11 O1 Zn1 104.5(3) . . ?
C15 O3 C18 116.6(3) . . ?
C24 O4 Zn1 114.6(2) . 8_566 ?
C1 N1 C2 106.1(3) . . ?
C1 N1 Zn1 128.7(2) . . ?
C2 N1 Zn1 125.2(2) . . ?
C1 N2 C3 107.9(3) . . ?
C1 N2 C4 126.6(3) . . ?
C3 N2 C4 125.4(3) . . ?
C8 N3 C9 107.7(3) . . ?
C8 N3 C7 125.3(3) . . ?
C9 N3 C7 126.6(3) . . ?
C8 N4 C10 106.2(3) . . ?
C8 N4 Zn1 126.4(3) . 1_545 ?
C10 N4 Zn1 126.1(2) . 1_545 ?
N1 C1 N2 110.4(3) . . ?
N1 C1 H1 124.8 . . ?
N2 C1 H1 124.8 . . ?
C3 C2 N1 110.3(3) . . ?
C3 C2 H2 124.8 . . ?
N1 C2 H2 124.8 . . ?
C2 C3 N2 105.3(3) . . ?
C2 C3 H3 127.4 . . ?
N2 C3 H3 127.4 . . ?
C5 C4 N2 127.8(3) . . ?
C5 C4 S1 113.4(3) . . ?
N2 C4 S1 118.8(3) . . ?
C4 C5 C6 111.8(3) . . ?
C4 C5 H5 124.1 . . ?
C6 C5 H5 124.1 . . ?
C7 C6 C5 112.2(3) . . ?
C7 C6 H6 123.9 . . ?
C5 C6 H6 123.9 . . ?
C6 C7 N3 128.0(3) . . ?
C6 C7 S1 113.2(3) . . ?
N3 C7 S1 118.5(3) . . ?
N4 C8 N3 110.6(3) . . ?
N4 C8 H8 124.7 . . ?
N3 C8 H8 124.7 . . ?
C10 C9 N3 105.4(3) . . ?
C10 C9 H9 127.3 . . ?
N3 C9 H9 127.3 . . ?
C9 C10 N4 110.1(3) . . ?
C9 C10 H10 125.0 . . ?
N4 C10 H10 125.0 . . ?
O2 C11 O1 122.0(4) . . ?
O2 C11 C12 120.7(3) . . ?
O1 C11 C12 117.3(4) . . ?
C13 C12 C17 119.2(4) . . ?
C13 C12 C11 122.0(3) . . ?
C17 C12 C11 118.7(4) . . ?
C14 C13 C12 120.9(3) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C13 C14 C15 119.5(4) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
O3 C15 C14 117.2(3) . . ?
O3 C15 C16 122.5(3) . . ?
C14 C15 C16 120.3(4) . . ?
C17 C16 C15 120.0(3) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C12 120.0(4) . . ?
C16 C17 H17 120.0 . . ?
C12 C17 H17 120.0 . . ?
C23 C18 C19 121.3(3) . . ?
C23 C18 O3 120.6(3) . . ?
C19 C18 O3 118.0(3) . . ?
C20 C19 C18 118.5(3) . . ?
C20 C19 H19 120.8 . . ?
C18 C19 H19 120.8 . . ?
C19 C20 C21 121.0(3) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 H20 119.5 . . ?
C22 C21 C20 119.0(3) . . ?
C22 C21 C24 121.3(3) . . ?
C20 C21 C24 119.6(3) . . ?
C23 C22 C21 121.1(3) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C22 C23 C18 119.1(3) . . ?
C22 C23 H23 120.5 . . ?
C18 C23 H23 120.5 . . ?
O5 C24 O4 124.2(3) . . ?
O5 C24 C21 120.2(3) . . ?
O4 C24 C21 115.5(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O4 Zn1 O1 C11 164.4(2) 8_465 . . . ?
N1 Zn1 O1 C11 -66.8(3) . . . . ?
N4 Zn1 O1 C11 61.1(3) 1_565 . . . ?
O1 Zn1 N1 C1 -78.2(3) . . . . ?
O4 Zn1 N1 C1 45.6(4) 8_465 . . . ?
N4 Zn1 N1 C1 149.7(3) 1_565 . . . ?
O1 Zn1 N1 C2 101.8(3) . . . . ?
O4 Zn1 N1 C2 -134.3(3) 8_465 . . . ?
N4 Zn1 N1 C2 -30.3(3) 1_565 . . . ?
C2 N1 C1 N2 0.1(4) . . . . ?
Zn1 N1 C1 N2 -179.9(2) . . . . ?
C3 N2 C1 N1 0.2(4) . . . . ?
C4 N2 C1 N1 179.4(3) . . . . ?
C1 N1 C2 C3 -0.4(5) . . . . ?
Zn1 N1 C2 C3 179.6(3) . . . . ?
N1 C2 C3 N2 0.5(4) . . . . ?
C1 N2 C3 C2 -0.4(4) . . . . ?
C4 N2 C3 C2 -179.6(3) . . . . ?
C1 N2 C4 C5 152.3(4) . . . . ?
C3 N2 C4 C5 -28.7(6) . . . . ?
C1 N2 C4 S1 -28.8(5) . . . . ?
C3 N2 C4 S1 150.3(3) . . . . ?
C7 S1 C4 C5 0.6(3) . . . . ?
C7 S1 C4 N2 -178.5(3) . . . . ?
N2 C4 C5 C6 178.3(4) . . . . ?
S1 C4 C5 C6 -0.7(4) . . . . ?
C4 C5 C6 C7 0.5(5) . . . . ?
C5 C6 C7 N3 173.7(4) . . . . ?
C5 C6 C7 S1 -0.1(4) . . . . ?
C8 N3 C7 C6 -52.1(6) . . . . ?
C9 N3 C7 C6 136.6(4) . . . . ?
C8 N3 C7 S1 121.5(3) . . . . ?
C9 N3 C7 S1 -49.8(5) . . . . ?
C4 S1 C7 C6 -0.3(3) . . . . ?
C4 S1 C7 N3 -174.7(3) . . . . ?
C10 N4 C8 N3 0.8(4) . . . . ?
Zn1 N4 C8 N3 168.0(2) 1_545 . . . ?
C9 N3 C8 N4 -0.5(4) . . . . ?
C7 N3 C8 N4 -173.2(3) . . . . ?
C8 N3 C9 C10 0.0(4) . . . . ?
C7 N3 C9 C10 172.6(3) . . . . ?
N3 C9 C10 N4 0.5(4) . . . . ?
C8 N4 C10 C9 -0.8(4) . . . . ?
Zn1 N4 C10 C9 -168.1(3) 1_545 . . . ?
Zn1 O1 C11 O2 -0.3(4) . . . . ?
Zn1 O1 C11 C12 178.1(3) . . . . ?
O2 C11 C12 C13 -175.4(4) . . . . ?
O1 C11 C12 C13 6.1(6) . . . . ?
O2 C11 C12 C17 6.3(5) . . . . ?
O1 C11 C12 C17 -172.2(3) . . . . ?
C17 C12 C13 C14 0.8(6) . . . . ?
C11 C12 C13 C14 -177.5(4) . . . . ?
C12 C13 C14 C15 0.2(6) . . . . ?
C18 O3 C15 C14 -158.1(3) . . . . ?
C18 O3 C15 C16 23.9(5) . . . . ?
C13 C14 C15 O3 -179.5(4) . . . . ?
C13 C14 C15 C16 -1.4(6) . . . . ?
O3 C15 C16 C17 179.6(3) . . . . ?
C14 C15 C16 C17 1.6(5) . . . . ?
C15 C16 C17 C12 -0.7(5) . . . . ?
C13 C12 C17 C16 -0.5(6) . . . . ?
C11 C12 C17 C16 177.8(3) . . . . ?
C15 O3 C18 C23 67.3(5) . . . . ?
C15 O3 C18 C19 -113.5(4) . . . . ?
C23 C18 C19 C20 -0.4(6) . . . . ?
O3 C18 C19 C20 -179.6(3) . . . . ?
C18 C19 C20 C21 -1.4(6) . . . . ?
C19 C20 C21 C22 1.4(6) . . . . ?
C19 C20 C21 C24 -175.1(4) . . . . ?
C20 C21 C22 C23 0.6(6) . . . . ?
C24 C21 C22 C23 177.0(4) . . . . ?
C21 C22 C23 C18 -2.4(6) . . . . ?
C19 C18 C23 C22 2.3(6) . . . . ?
O3 C18 C23 C22 -178.5(3) . . . . ?
Zn1 O4 C24 O5 -2.4(5) 8_566 . . . ?
Zn1 O4 C24 C21 178.8(2) 8_566 . . . ?
C22 C21 C24 O5 172.7(4) . . . . ?
C20 C21 C24 O5 -11.0(5) . . . . ?
C22 C21 C24 O4 -8.5(5) . . . . ?
C20 C21 C24 O4 167.9(3) . . . . ?

# 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 0.000 0.000 -0.009 464 92 ' '
2 0.500 0.500 0.265 464 92 " ''two water molecules / formula unit"
_platon_squeeze_details          
;
;

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.99
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.565
_refine_diff_density_min         -0.384
_refine_diff_density_rms         0.103
_database_code_depnum_ccdc_archive 'CCDC 995791'
#######################################################################
#
#                 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_16junam

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            'Coordination polymer'
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H26 Mn2 N8 O9 S2'
_chemical_formula_sum            'C36 H26 Mn2 N8 O9 S2'
_chemical_formula_weight         888.65

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           Triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.611(4)
_cell_length_b                   10.082(5)
_cell_length_c                   18.355(5)
_cell_angle_alpha                80.514(5)
_cell_angle_beta                 85.412(3)
_cell_angle_gamma                82.853(5)
_cell_volume                     1737.4(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2977
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      28.18

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_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    1.699
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             904
_exptl_absorpt_coefficient_mu    0.919
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.9301
_exptl_absorpt_correction_T_max  0.9555
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71069
_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            9614
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_sigmaI/netI    0.0634
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.14
_diffrn_reflns_theta_max         25.99
_reflns_number_total             6643
_reflns_number_gt                5087
_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.
 H1a atom was located in difference map positions and refined positionally with DFIX restraint and DFIX 0.82 O9W H1a was given to fix with O9W atom.
;

_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)+(0.0726P)²+0.4537P] 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         6643
_refine_ls_number_parameters     519
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0751
_refine_ls_R_factor_gt           0.0529
_refine_ls_wR_factor_ref         0.1419
_refine_ls_wR_factor_gt          0.1219
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.072
_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
Mn1 Mn 0.55258(6) 0.07535(6) 0.31990(3) 0.01698(16) Uani 1 1 d . . .
Mn2 Mn 0.44865(6) 0.51399(5) 0.20598(3) 0.01544(16) Uani 1 1 d . . .
S1 S 0.99438(10) 0.24070(10) 0.02412(6) 0.0200(2) Uani 1 1 d . . .
S2 S -0.00463(10) 0.26997(10) 0.49596(5) 0.0186(2) Uani 1 1 d . . .
O1 O 0.4444(3) 0.1558(3) 0.22294(15) 0.0196(6) Uani 1 1 d . . .
O2 O 0.4546(3) 0.3504(2) 0.14619(15) 0.0196(6) Uani 1 1 d . . .
O3 O 0.7607(3) 0.1790(3) -0.14657(15) 0.0253(7) Uani 1 1 d . . .
O4 O 0.6455(3) 0.3646(3) -0.10881(15) 0.0200(6) Uani 1 1 d . . .
O5 O 0.5750(3) 0.2208(3) 0.38929(16) 0.0233(6) Uani 1 1 d . . .
O6 O 0.5721(3) 0.3803(3) 0.29076(15) 0.0220(6) Uani 1 1 d . . .
O7 O 0.5866(3) 0.8481(3) 0.31348(15) 0.0202(6) Uani 1 1 d . . .
O8 O 0.6474(3) 0.9112(3) 0.41460(15) 0.0225(6) Uani 1 1 d . . .
O9W O 0.4208(3) 0.7078(3) 0.24898(17) 0.0235(6) Uani 1 1 d D . .
H1B H 0.3675 0.7627 0.2233 0.035 Uiso 1 1 calc R . .
N1 N 0.7572(3) 0.0801(3) 0.25258(18) 0.0171(7) Uani 1 1 d . . .
N2 N 0.9234(3) 0.1464(3) 0.16866(18) 0.0187(7) Uani 1 1 d . . .
N3 N 1.1740(3) 0.3928(3) -0.06429(18) 0.0178(7) Uani 1 1 d . . .
N4 N 1.3340(4) 0.4470(3) -0.15484(19) 0.0214(8) Uani 1 1 d . . .
N5 N 0.2491(3) 0.4796(3) 0.27612(18) 0.0193(7) Uani 1 1 d . . .
N6 N 0.0950(3) 0.3857(3) 0.35833(17) 0.0167(7) Uani 1 1 d . . .
C1 C 0.8058(4) 0.1842(4) 0.2088(2) 0.0187(8) Uani 1 1 d . . .
H1 H 0.7639 0.2730 0.2061 0.022 Uiso 1 1 calc R . .
C2 C 0.8500(4) -0.0312(4) 0.2390(2) 0.0218(9) Uani 1 1 d . . .
H2 H 0.8428 -0.1198 0.2618 0.026 Uiso 1 1 calc R . .
C3 C 0.9532(4) 0.0080(4) 0.1876(2) 0.0227(9) Uani 1 1 d . . .
H3 H 1.0282 -0.0470 0.1692 0.027 Uiso 1 1 calc R . .
C4 C 1.0063(4) 0.2319(4) 0.1182(2) 0.0195(8) Uani 1 1 d . . .
C5 C 1.0999(5) 0.3085(4) 0.1351(2) 0.0246(9) Uani 1 1 d . . .
H5 H 1.1191 0.3144 0.1832 0.029 Uiso 1 1 calc R . .
C6 C 1.1662(4) 0.3793(4) 0.0713(2) 0.0242(9) Uani 1 1 d . . .
H6 H 1.2329 0.4381 0.0725 0.029 Uiso 1 1 calc R . .
C7 C 1.1210(4) 0.3511(4) 0.0084(2) 0.0185(8) Uani 1 1 d . . .
C8 C 1.3077(4) 0.4232(4) -0.0826(2) 0.0209(9) Uani 1 1 d . . .
H8 H 1.3727 0.4267 -0.0483 0.025 Uiso 1 1 calc R . .
C9 C 1.1118(4) 0.3948(4) -0.1298(2) 0.0240(9) Uani 1 1 d . . .
H9A H 1.0210 0.3764 -0.1351 0.029 Uiso 1 1 calc R . .
C10 C 1.2098(4) 0.4292(4) -0.1849(2) 0.0254(9) Uani 1 1 d . . .
H10 H 1.1963 0.4394 -0.2352 0.030 Uiso 1 1 calc R . .
C11 C 0.2188(4) 0.3657(4) 0.3182(2) 0.0177(8) Uani 1 1 d . . .
H11 H 0.2747 0.2832 0.3201 0.021 Uiso 1 1 calc R . .
C12 C 0.1406(4) 0.5775(4) 0.2900(2) 0.0215(9) Uani 1 1 d . . .
H12 H 0.1344 0.6679 0.2681 0.026 Uiso 1 1 calc R . .
C13 C 0.0446(4) 0.5221(4) 0.3405(2) 0.0214(9) Uani 1 1 d . . .
H13 H -0.0379 0.5661 0.3593 0.026 Uiso 1 1 calc R . .
C14 C 0.0188(4) 0.2855(4) 0.4005(2) 0.0166(8) Uani 1 1 d . . .
C15 C -0.0458(4) 0.1953(4) 0.3731(2) 0.0211(9) Uani 1 1 d . . .
H15 H -0.0427 0.1894 0.3230 0.025 Uiso 1 1 calc R . .
C16 C -0.1187(4) 0.1105(4) 0.4279(2) 0.0205(9) Uani 1 1 d . . .
H16 H -0.1677 0.0419 0.4184 0.025 Uiso 1 1 calc R . .
C17 C -0.1085(4) 0.1413(4) 0.4963(2) 0.0157(8) Uani 1 1 d . . .
C21 C 0.4793(4) 0.2250(4) 0.1616(2) 0.0170(8) Uani 1 1 d . . .
C22 C 0.5542(4) 0.1521(4) 0.1017(2) 0.0155(8) Uani 1 1 d . . .
C23 C 0.5879(4) 0.0120(4) 0.1136(2) 0.0203(9) Uani 1 1 d . . .
H23 H 0.5628 -0.0384 0.1589 0.024 Uiso 1 1 calc R . .
C24 C 0.6592(4) -0.0527(4) 0.0576(2) 0.0241(9) Uani 1 1 d . . .
H24 H 0.6826 -0.1461 0.0658 0.029 Uiso 1 1 calc R . .
C25 C 0.6952(4) 0.0218(4) -0.0100(2) 0.0214(9) Uani 1 1 d . . .
H25 H 0.7422 -0.0219 -0.0471 0.026 Uiso 1 1 calc R . .
C26 C 0.6619(4) 0.1613(4) -0.0229(2) 0.0166(8) Uani 1 1 d . . .
C27 C 0.5926(4) 0.2261(4) 0.0336(2) 0.0170(8) Uani 1 1 d . . .
H27 H 0.5718 0.3198 0.0257 0.020 Uiso 1 1 calc R . .
C28 C 0.6936(4) 0.2414(4) -0.0983(2) 0.0197(9) Uani 1 1 d . . .
C29 C 0.5889(4) 0.3393(4) 0.3580(2) 0.0199(9) Uani 1 1 d . . .
C30 C 0.6289(4) 0.4388(4) 0.4044(2) 0.0191(8) Uani 1 1 d . . .
C31 C 0.6548(4) 0.4026(4) 0.4785(2) 0.0215(9) Uani 1 1 d . . .
H31 H 0.6543 0.3129 0.5009 0.026 Uiso 1 1 calc R . .
C32 C 0.6813(4) 0.4992(4) 0.5194(2) 0.0221(9) Uani 1 1 d . . .
H32 H 0.7028 0.4733 0.5686 0.027 Uiso 1 1 calc R . .
C33 C 0.6762(4) 0.6358(4) 0.4876(2) 0.0202(9) Uani 1 1 d . . .
H33 H 0.6918 0.7005 0.5158 0.024 Uiso 1 1 calc R . .
C34 C 0.6478(4) 0.6735(4) 0.4141(2) 0.0193(8) Uani 1 1 d . . .
C35 C 0.6271(4) 0.5748(4) 0.3720(2) 0.0189(8) Uani 1 1 d . . .
H35 H 0.6120 0.5998 0.3219 0.023 Uiso 1 1 calc R . .
C36 C 0.6271(4) 0.8188(4) 0.3794(2) 0.0188(8) Uani 1 1 d . . .
H1A H 0.473(5) 0.738(5) 0.273(3) 0.060(19) Uiso 1 1 d D . .
N7 N -0.1789(3) 0.0851(3) 0.56212(17) 0.0156(7) Uani 1 1 d . . .
C18 C -0.2938(4) 0.0173(4) 0.5661(2) 0.0204(9) Uani 1 1 d . . .
H18 H -0.3365 0.0007 0.5253 0.024 Uiso 1 1 calc R . .
C19 C -0.1486(4) 0.0895(4) 0.6344(2) 0.0196(9) Uani 1 1 d . . .
H19 H -0.0765 0.1304 0.6495 0.024 Uiso 1 1 calc R . .
N8 N -0.3367(3) -0.0219(3) 0.63566(18) 0.0188(7) Uani 1 1 d . . .
C20 C -0.2447(4) 0.0227(4) 0.6781(2) 0.0208(9) Uani 1 1 d . . .
H20 H -0.2487 0.0085 0.7296 0.025 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
Mn1 O1 2.125(3) . ?
Mn1 O5 2.135(3) . ?
Mn1 N1 2.238(3) . ?
Mn1 N8 2.263(3) 2_556 ?
Mn1 O7 2.295(3) 1_545 ?
Mn1 O8 2.350(3) 1_545 ?
Mn2 O2 2.119(3) . ?
Mn2 O4 2.182(3) 2_665 ?
Mn2 O6 2.203(3) . ?
Mn2 O9W 2.204(3) . ?
Mn2 N5 2.254(3) . ?
Mn2 N4 2.273(3) 2_765 ?
S1 C7 1.726(4) . ?
S1 C4 1.726(4) . ?
S2 C17 1.731(4) . ?
S2 C14 1.731(4) . ?
O1 C21 1.268(4) . ?
O2 C21 1.246(5) . ?
O3 C28 1.260(5) . ?
O4 C28 1.259(5) . ?
O4 Mn2 2.182(3) 2_665 ?
O5 C29 1.256(5) . ?
O6 C29 1.252(5) . ?
O7 C36 1.277(5) . ?
O7 Mn1 2.295(3) 1_565 ?
O8 C36 1.260(5) . ?
O8 Mn1 2.350(3) 1_565 ?
O9W H1B 0.8200 . ?
O9W H1A 0.81(2) . ?
N1 C1 1.323(5) . ?
N1 C2 1.387(5) . ?
N2 C1 1.349(5) . ?
N2 C3 1.381(5) . ?
N2 C4 1.423(5) . ?
N3 C8 1.362(5) . ?
N3 C9 1.381(5) . ?
N3 C7 1.406(5) . ?
N4 C8 1.317(5) . ?
N4 C10 1.397(5) . ?
N4 Mn2 2.273(3) 2_765 ?
N5 C11 1.325(5) . ?
N5 C12 1.382(5) . ?
N6 C11 1.359(5) . ?
N6 C13 1.394(5) . ?
N6 C14 1.412(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.362(6) . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C4 C5 1.342(6) . ?
C5 C6 1.417(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.349(6) . ?
C6 H6 0.9300 . ?
C8 H8 0.9300 . ?
C9 C10 1.359(6) . ?
C9 H9A 0.9300 . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 C13 1.357(6) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.345(5) . ?
C15 C16 1.410(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.356(5) . ?
C16 H16 0.9300 . ?
C17 N7 1.406(5) . ?
C21 C22 1.508(5) . ?
C22 C27 1.394(5) . ?
C22 C23 1.394(5) . ?
C23 C24 1.396(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.383(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.388(5) . ?
C25 H25 0.9300 . ?
C26 C27 1.396(5) . ?
C26 C28 1.513(5) . ?
C27 H27 0.9300 . ?
C29 C30 1.519(5) . ?
C30 C31 1.384(6) . ?
C30 C35 1.401(5) . ?
C31 C32 1.382(6) . ?
C31 H31 0.9300 . ?
C32 C33 1.400(6) . ?
C32 H32 0.9300 . ?
C33 C34 1.379(6) . ?
C33 H33 0.9300 . ?
C34 C35 1.397(5) . ?
C34 C36 1.494(5) . ?
C35 H35 0.9300 . ?
N7 C18 1.361(5) . ?
N7 C19 1.390(5) . ?
C18 N8 1.322(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.345(5) . ?
C19 H19 0.9300 . ?
N8 C20 1.385(5) . ?
N8 Mn1 2.263(3) 2_556 ?
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
O1 Mn1 O5 114.29(11) . . ?
O1 Mn1 N1 89.65(11) . . ?
O5 Mn1 N1 100.01(11) . . ?
O1 Mn1 N8 82.55(11) . 2_556 ?
O5 Mn1 N8 98.37(11) . 2_556 ?
N1 Mn1 N8 161.62(12) . 2_556 ?
O1 Mn1 O7 102.31(10) . 1_545 ?
O5 Mn1 O7 143.12(11) . 1_545 ?
N1 Mn1 O7 84.02(10) . 1_545 ?
N8 Mn1 O7 81.45(11) 2_556 1_545 ?
O1 Mn1 O8 158.10(10) . 1_545 ?
O5 Mn1 O8 86.57(10) . 1_545 ?
N1 Mn1 O8 93.28(11) . 1_545 ?
N8 Mn1 O8 88.06(11) 2_556 1_545 ?
O7 Mn1 O8 56.55(10) 1_545 1_545 ?
O2 Mn2 O4 84.85(11) . 2_665 ?
O2 Mn2 O6 89.34(10) . . ?
O4 Mn2 O6 170.35(10) 2_665 . ?
O2 Mn2 O9W 168.48(11) . . ?
O4 Mn2 O9W 83.65(11) 2_665 . ?
O6 Mn2 O9W 102.14(11) . . ?
O2 Mn2 N5 98.11(11) . . ?
O4 Mn2 N5 98.14(12) 2_665 . ?
O6 Mn2 N5 90.29(12) . . ?
O9W Mn2 N5 82.86(12) . . ?
O2 Mn2 N4 89.14(11) . 2_765 ?
O4 Mn2 N4 89.95(12) 2_665 2_765 ?
O6 Mn2 N4 82.25(12) . 2_765 ?
O9W Mn2 N4 91.55(12) . 2_765 ?
N5 Mn2 N4 169.56(12) . 2_765 ?
C7 S1 C4 89.40(19) . . ?
C17 S2 C14 89.62(18) . . ?
C21 O1 Mn1 133.6(3) . . ?
C21 O2 Mn2 134.9(3) . . ?
C28 O4 Mn2 129.5(3) . 2_665 ?
C29 O5 Mn1 117.1(3) . . ?
C29 O6 Mn2 148.0(3) . . ?
C36 O7 Mn1 92.3(2) . 1_565 ?
C36 O8 Mn1 90.2(2) . 1_565 ?
Mn2 O9W H1B 109.5 . . ?
Mn2 O9W H1A 129(4) . . ?
H1B O9W H1A 116.8 . . ?
C1 N1 C2 104.9(3) . . ?
C1 N1 Mn1 128.1(3) . . ?
C2 N1 Mn1 126.3(2) . . ?
C1 N2 C3 107.2(3) . . ?
C1 N2 C4 127.2(3) . . ?
C3 N2 C4 125.5(3) . . ?
C8 N3 C9 106.9(3) . . ?
C8 N3 C7 124.3(3) . . ?
C9 N3 C7 128.4(3) . . ?
C8 N4 C10 105.1(3) . . ?
C8 N4 Mn2 121.8(3) . 2_765 ?
C10 N4 Mn2 132.9(3) . 2_765 ?
C11 N5 C12 106.2(3) . . ?
C11 N5 Mn2 127.1(3) . . ?
C12 N5 Mn2 126.3(3) . . ?
C11 N6 C13 107.0(3) . . ?
C11 N6 C14 127.1(3) . . ?
C13 N6 C14 125.1(3) . . ?
N1 C1 N2 112.0(3) . . ?
N1 C1 H1 124.0 . . ?
N2 C1 H1 124.0 . . ?
C3 C2 N1 110.2(3) . . ?
C3 C2 H2 124.9 . . ?
N1 C2 H2 124.9 . . ?
C2 C3 N2 105.7(3) . . ?
C2 C3 H3 127.1 . . ?
N2 C3 H3 127.1 . . ?
C5 C4 N2 126.9(4) . . ?
C5 C4 S1 113.2(3) . . ?
N2 C4 S1 119.8(3) . . ?
C4 C5 C6 112.3(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 126.9(4) . . ?
C6 C7 S1 113.2(3) . . ?
N3 C7 S1 119.6(3) . . ?
N4 C8 N3 111.9(4) . . ?
N4 C8 H8 124.0 . . ?
N3 C8 H8 124.0 . . ?
C10 C9 N3 106.2(4) . . ?
C10 C9 H9A 126.9 . . ?
N3 C9 H9A 126.9 . . ?
C9 C10 N4 109.9(4) . . ?
C9 C10 H10 125.0 . . ?
N4 C10 H10 125.0 . . ?
N5 C11 N6 110.9(3) . . ?
N5 C11 H11 124.5 . . ?
N6 C11 H11 124.5 . . ?
C13 C12 N5 109.9(3) . . ?
C13 C12 H12 125.1 . . ?
N5 C12 H12 125.1 . . ?
C12 C13 N6 106.0(3) . . ?
C12 C13 H13 127.0 . . ?
N6 C13 H13 127.0 . . ?
C15 C14 N6 125.5(4) . . ?
C15 C14 S2 112.5(3) . . ?
N6 C14 S2 122.0(3) . . ?
C14 C15 C16 113.3(4) . . ?
C14 C15 H15 123.3 . . ?
C16 C15 H15 123.3 . . ?
C17 C16 C15 111.6(4) . . ?
C17 C16 H16 124.2 . . ?
C15 C16 H16 124.2 . . ?
C16 C17 N7 126.2(3) . . ?
C16 C17 S2 113.0(3) . . ?
N7 C17 S2 120.7(3) . . ?
O2 C21 O1 124.8(3) . . ?
O2 C21 C22 116.7(3) . . ?
O1 C21 C22 118.5(3) . . ?
C27 C22 C23 119.3(3) . . ?
C27 C22 C21 119.5(3) . . ?
C23 C22 C21 121.2(3) . . ?
C22 C23 C24 120.0(4) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C25 C24 C23 120.1(4) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C26 120.7(4) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C25 C26 C27 119.2(4) . . ?
C25 C26 C28 120.5(3) . . ?
C27 C26 C28 120.3(3) . . ?
C22 C27 C26 120.8(3) . . ?
C22 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
O4 C28 O3 125.1(4) . . ?
O4 C28 C26 117.1(3) . . ?
O3 C28 C26 117.8(3) . . ?
O6 C29 O5 123.9(4) . . ?
O6 C29 C30 118.0(3) . . ?
O5 C29 C30 118.1(4) . . ?
C31 C30 C35 119.0(4) . . ?
C31 C30 C29 122.7(4) . . ?
C35 C30 C29 118.1(4) . . ?
C32 C31 C30 120.3(4) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C31 C32 C33 120.7(4) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 H32 119.6 . . ?
C34 C33 C32 119.5(4) . . ?
C34 C33 H33 120.3 . . ?
C32 C33 H33 120.3 . . ?
C33 C34 C35 119.7(4) . . ?
C33 C34 C36 121.6(4) . . ?
C35 C34 C36 118.5(4) . . ?
C34 C35 C30 120.7(4) . . ?
C34 C35 H35 119.6 . . ?
C30 C35 H35 119.6 . . ?
O8 C36 O7 120.4(4) . . ?
O8 C36 C34 120.9(4) . . ?
O7 C36 C34 118.8(3) . . ?
C18 N7 C19 107.0(3) . . ?
C18 N7 C17 125.3(3) . . ?
C19 N7 C17 127.8(3) . . ?
N8 C18 N7 111.0(4) . . ?
N8 C18 H18 124.5 . . ?
N7 C18 H18 124.5 . . ?
C20 C19 N7 106.0(3) . . ?
C20 C19 H19 127.0 . . ?
N7 C19 H19 127.0 . . ?
C18 N8 C20 105.7(3) . . ?
C18 N8 Mn1 127.8(3) . 2_556 ?
C20 N8 Mn1 122.8(3) . 2_556 ?
C19 C20 N8 110.4(4) . . ?
C19 C20 H20 124.8 . . ?
N8 C20 H20 124.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O5 Mn1 O1 C21 77.1(3) . . . . ?
N1 Mn1 O1 C21 -23.7(3) . . . . ?
N8 Mn1 O1 C21 173.0(3) 2_556 . . . ?
O7 Mn1 O1 C21 -107.5(3) 1_545 . . . ?
O8 Mn1 O1 C21 -121.6(4) 1_545 . . . ?
O4 Mn2 O2 C21 -169.3(4) 2_665 . . . ?
O6 Mn2 O2 C21 18.4(4) . . . . ?
O9W Mn2 O2 C21 -165.8(5) . . . . ?
N5 Mn2 O2 C21 -71.8(4) . . . . ?
N4 Mn2 O2 C21 100.7(4) 2_765 . . . ?
O1 Mn1 O5 C29 -33.2(3) . . . . ?
N1 Mn1 O5 C29 61.0(3) . . . . ?
N8 Mn1 O5 C29 -118.7(3) 2_556 . . . ?
O7 Mn1 O5 C29 154.4(3) 1_545 . . . ?
O8 Mn1 O5 C29 153.7(3) 1_545 . . . ?
O2 Mn2 O6 C29 -135.0(5) . . . . ?
O4 Mn2 O6 C29 172.1(6) 2_665 . . . ?
O9W Mn2 O6 C29 45.9(5) . . . . ?
N5 Mn2 O6 C29 -36.9(5) . . . . ?
N4 Mn2 O6 C29 135.8(5) 2_765 . . . ?
O1 Mn1 N1 C1 54.6(3) . . . . ?
O5 Mn1 N1 C1 -60.0(3) . . . . ?
N8 Mn1 N1 C1 119.2(4) 2_556 . . . ?
O7 Mn1 N1 C1 157.1(3) 1_545 . . . ?
O8 Mn1 N1 C1 -147.1(3) 1_545 . . . ?
O1 Mn1 N1 C2 -114.4(3) . . . . ?
O5 Mn1 N1 C2 131.0(3) . . . . ?
N8 Mn1 N1 C2 -49.8(5) 2_556 . . . ?
O7 Mn1 N1 C2 -12.0(3) 1_545 . . . ?
O8 Mn1 N1 C2 43.9(3) 1_545 . . . ?
O2 Mn2 N5 C11 52.6(3) . . . . ?
O4 Mn2 N5 C11 138.5(3) 2_665 . . . ?
O6 Mn2 N5 C11 -36.8(3) . . . . ?
O9W Mn2 N5 C11 -139.0(3) . . . . ?
N4 Mn2 N5 C11 -81.0(7) 2_765 . . . ?
O2 Mn2 N5 C12 -135.2(3) . . . . ?
O4 Mn2 N5 C12 -49.3(3) 2_665 . . . ?
O6 Mn2 N5 C12 135.4(3) . . . . ?
O9W Mn2 N5 C12 33.2(3) . . . . ?
N4 Mn2 N5 C12 91.2(7) 2_765 . . . ?
C2 N1 C1 N2 -0.2(4) . . . . ?
Mn1 N1 C1 N2 -171.0(2) . . . . ?
C3 N2 C1 N1 0.0(5) . . . . ?
C4 N2 C1 N1 -177.6(4) . . . . ?
C1 N1 C2 C3 0.3(4) . . . . ?
Mn1 N1 C2 C3 171.4(3) . . . . ?
N1 C2 C3 N2 -0.3(5) . . . . ?
C1 N2 C3 C2 0.2(4) . . . . ?
C4 N2 C3 C2 177.8(4) . . . . ?
C1 N2 C4 C5 78.2(6) . . . . ?
C3 N2 C4 C5 -99.0(5) . . . . ?
C1 N2 C4 S1 -103.5(4) . . . . ?
C3 N2 C4 S1 79.3(5) . . . . ?
C7 S1 C4 C5 0.2(3) . . . . ?
C7 S1 C4 N2 -178.3(3) . . . . ?
N2 C4 C5 C6 178.8(4) . . . . ?
S1 C4 C5 C6 0.4(5) . . . . ?
C4 C5 C6 C7 -1.0(5) . . . . ?
C5 C6 C7 N3 -173.3(4) . . . . ?
C5 C6 C7 S1 1.2(5) . . . . ?
C8 N3 C7 C6 26.0(6) . . . . ?
C9 N3 C7 C6 -162.8(4) . . . . ?
C8 N3 C7 S1 -148.2(3) . . . . ?
C9 N3 C7 S1 23.0(5) . . . . ?
C4 S1 C7 C6 -0.8(3) . . . . ?
C4 S1 C7 N3 174.1(3) . . . . ?
C10 N4 C8 N3 -0.7(4) . . . . ?
Mn2 N4 C8 N3 -175.5(2) 2_765 . . . ?
C9 N3 C8 N4 1.3(4) . . . . ?
C7 N3 C8 N4 174.0(3) . . . . ?
C8 N3 C9 C10 -1.2(4) . . . . ?
C7 N3 C9 C10 -173.6(4) . . . . ?
N3 C9 C10 N4 0.8(5) . . . . ?
C8 N4 C10 C9 -0.1(5) . . . . ?
Mn2 N4 C10 C9 173.8(3) 2_765 . . . ?
C12 N5 C11 N6 0.4(4) . . . . ?
Mn2 N5 C11 N6 173.9(2) . . . . ?
C13 N6 C11 N5 -0.4(4) . . . . ?
C14 N6 C11 N5 169.9(4) . . . . ?
C11 N5 C12 C13 -0.2(5) . . . . ?
Mn2 N5 C12 C13 -173.7(3) . . . . ?
N5 C12 C13 N6 -0.1(5) . . . . ?
C11 N6 C13 C12 0.3(4) . . . . ?
C14 N6 C13 C12 -170.2(4) . . . . ?
C11 N6 C14 C15 -67.6(6) . . . . ?
C13 N6 C14 C15 101.0(5) . . . . ?
C11 N6 C14 S2 114.2(4) . . . . ?
C13 N6 C14 S2 -77.2(5) . . . . ?
C17 S2 C14 C15 -1.7(3) . . . . ?
C17 S2 C14 N6 176.8(3) . . . . ?
N6 C14 C15 C16 -177.7(4) . . . . ?
S2 C14 C15 C16 0.8(4) . . . . ?
C14 C15 C16 C17 1.0(5) . . . . ?
C15 C16 C17 N7 173.9(4) . . . . ?
C15 C16 C17 S2 -2.3(4) . . . . ?
C14 S2 C17 C16 2.3(3) . . . . ?
C14 S2 C17 N7 -174.1(3) . . . . ?
Mn2 O2 C21 O1 35.9(6) . . . . ?
Mn2 O2 C21 C22 -145.0(3) . . . . ?
Mn1 O1 C21 O2 -97.1(4) . . . . ?
Mn1 O1 C21 C22 83.9(4) . . . . ?
O2 C21 C22 C27 0.4(5) . . . . ?
O1 C21 C22 C27 179.5(3) . . . . ?
O2 C21 C22 C23 179.3(4) . . . . ?
O1 C21 C22 C23 -1.5(6) . . . . ?
C27 C22 C23 C24 -0.1(6) . . . . ?
C21 C22 C23 C24 -179.0(4) . . . . ?
C22 C23 C24 C25 -0.7(6) . . . . ?
C23 C24 C25 C26 0.4(6) . . . . ?
C24 C25 C26 C27 0.7(6) . . . . ?
C24 C25 C26 C28 -176.3(4) . . . . ?
C23 C22 C27 C26 1.1(6) . . . . ?
C21 C22 C27 C26 -179.9(3) . . . . ?
C25 C26 C27 C22 -1.4(6) . . . . ?
C28 C26 C27 C22 175.5(4) . . . . ?
Mn2 O4 C28 O3 37.4(6) 2_665 . . . ?
Mn2 O4 C28 C26 -139.4(3) 2_665 . . . ?
C25 C26 C28 O4 171.6(4) . . . . ?
C27 C26 C28 O4 -5.3(5) . . . . ?
C25 C26 C28 O3 -5.5(6) . . . . ?
C27 C26 C28 O3 177.5(4) . . . . ?
Mn2 O6 C29 O5 113.6(5) . . . . ?
Mn2 O6 C29 C30 -66.5(6) . . . . ?
Mn1 O5 C29 O6 9.7(5) . . . . ?
Mn1 O5 C29 C30 -170.1(3) . . . . ?
O6 C29 C30 C31 -177.6(4) . . . . ?
O5 C29 C30 C31 2.2(6) . . . . ?
O6 C29 C30 C35 8.1(6) . . . . ?
O5 C29 C30 C35 -172.1(4) . . . . ?
C35 C30 C31 C32 -1.3(6) . . . . ?
C29 C30 C31 C32 -175.5(4) . . . . ?
C30 C31 C32 C33 2.9(6) . . . . ?
C31 C32 C33 C34 -1.7(6) . . . . ?
C32 C33 C34 C35 -1.2(6) . . . . ?
C32 C33 C34 C36 173.9(4) . . . . ?
C33 C34 C35 C30 2.8(6) . . . . ?
C36 C34 C35 C30 -172.4(4) . . . . ?
C31 C30 C35 C34 -1.6(6) . . . . ?
C29 C30 C35 C34 173.0(4) . . . . ?
Mn1 O8 C36 O7 7.6(4) 1_565 . . . ?
Mn1 O8 C36 C34 -171.4(3) 1_565 . . . ?
Mn1 O7 C36 O8 -7.8(4) 1_565 . . . ?
Mn1 O7 C36 C34 171.3(3) 1_565 . . . ?
C33 C34 C36 O8 6.4(6) . . . . ?
C35 C34 C36 O8 -178.5(4) . . . . ?
C33 C34 C36 O7 -172.7(4) . . . . ?
C35 C34 C36 O7 2.4(5) . . . . ?
C16 C17 N7 C18 -17.6(6) . . . . ?
S2 C17 N7 C18 158.2(3) . . . . ?
C16 C17 N7 C19 163.9(4) . . . . ?
S2 C17 N7 C19 -20.2(5) . . . . ?
C19 N7 C18 N8 -0.5(4) . . . . ?
C17 N7 C18 N8 -179.3(3) . . . . ?
C18 N7 C19 C20 1.0(4) . . . . ?
C17 N7 C19 C20 179.7(3) . . . . ?
N7 C18 N8 C20 -0.1(4) . . . . ?
N7 C18 N8 Mn1 158.4(2) . . . 2_556 ?
N7 C19 C20 N8 -1.1(4) . . . . ?
C18 N8 C20 C19 0.8(4) . . . . ?
Mn1 N8 C20 C19 -159.1(3) 2_556 . . . ?

_diffrn_measured_fraction_theta_max 0.972
_diffrn_reflns_theta_full        25.99
_diffrn_measured_fraction_theta_full 0.972
_refine_diff_density_max         0.826
_refine_diff_density_min         -0.597
_refine_diff_density_rms         0.114
_database_code_depnum_ccdc_archive 'CCDC 945449'
