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

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

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C13 H9 N7 O8 S2 Zn'
_chemical_formula_sum            'C13 H9 N7 O8 S2 Zn'
_chemical_formula_weight         520.80

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1250 0.1230 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2840 1.4300 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_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                   18.3285(16)
_cell_length_b                   13.1608(11)
_cell_length_c                   7.6191(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.262(4)
_cell_angle_gamma                90.00
_cell_volume                     1781.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2617
_cell_measurement_theta_min      2.08
_cell_measurement_theta_max      29.98

_exptl_crystal_description       cube
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.942
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1048
_exptl_absorpt_coefficient_mu    1.679
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6987
_exptl_absorpt_correction_T_max  0.7409
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10181
_diffrn_reflns_av_R_equivalents  0.0190
_diffrn_reflns_av_sigmaI/netI    0.0159
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         1.93
_diffrn_reflns_theta_max         30.08
_reflns_number_total             2617
_reflns_number_gt                2452
_reflns_threshold_expression     >2sigma(I)


_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SIR-92 (Altamore et al., 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0323P)²+1.9146P] 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         2617
_refine_ls_number_parameters     149
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0231
_refine_ls_R_factor_gt           0.0212
_refine_ls_wR_factor_ref         0.0602
_refine_ls_wR_factor_gt          0.0591
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_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
H3' H 0.8849(10) 0.4387(16) 1.025(2) 0.026(5) Uiso 1 1 d . . .
C1 C 0.94320(6) 0.07870(8) 1.14139(16) 0.0132(2) Uani 1 1 d . . .
C2 C 0.94062(7) -0.02681(9) 1.13977(17) 0.0176(2) Uani 1 1 d . . .
H2 H 0.9000 -0.0612 1.0665 0.033(5) Uiso 1 1 calc R . .
C3 C 1.0000 -0.07970(13) 1.2500 0.0183(3) Uani 1 2 d S . .
H3 H 1.0000 -0.1504 1.2500 0.022 Uiso 1 2 calc SR . .
C4 C 0.88468(6) 0.14418(9) 1.01993(16) 0.0143(2) Uani 1 1 d . . .
C5 C 0.84818(6) 0.30826(9) 0.93862(16) 0.0138(2) Uani 1 1 d . . .
C6 C 0.79772(7) 0.46279(10) 0.83550(18) 0.0199(2) Uani 1 1 d . . .
H6 H 0.7949 0.5333 0.8322 0.034(5) Uiso 1 1 calc R . .
C7 C 0.74878(8) 0.40212(10) 0.7253(2) 0.0236(3) Uani 1 1 d . . .
H7 H 0.7079 0.4252 0.6360 0.061(7) Uiso 1 1 calc R . .
N2 N 0.89824(6) 0.24574(8) 1.04526(14) 0.01324(18) Uani 1 1 d . . .
N1 N 1.0000 0.12864(10) 1.2500 0.0117(2) Uani 1 2 d S . .
N4 N 1.06787(6) 0.34984(8) 0.99153(14) 0.0170(2) Uani 1 1 d . . .
N3 N 0.85310(6) 0.40888(8) 0.95531(14) 0.0158(2) Uani 1 1 d . . .
O1 O 0.83156(5) 0.10514(7) 0.90928(13) 0.02061(19) Uani 1 1 d . . .
O2 O 1.03939(5) 0.39344(7) 1.11140(12) 0.01733(17) Uani 1 1 d . . .
O3 O 1.07411(6) 0.25568(7) 0.99685(15) 0.0254(2) Uani 1 1 d . . .
O4 O 1.08781(6) 0.40292(8) 0.87891(14) 0.0267(2) Uani 1 1 d . . .
S1 S 0.770502(18) 0.27512(2) 0.76839(5) 0.02017(8) Uani 1 1 d . . .
Zn1 Zn 1.0000 0.283073(13) 1.2500 0.01134(6) Uani 1 2 d S . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.3327(13) . ?
C1 C2 1.3894(16) . ?
C1 C4 1.5035(16) . ?
C2 C3 1.3871(15) . ?
C2 H2 0.9300 . ?
C3 C2 1.3871(15) 2_757 ?
C3 H3 0.9300 . ?
C4 O1 1.2322(14) . ?
C4 N2 1.3645(15) . ?
C5 N3 1.3313(15) . ?
C5 N2 1.3460(15) . ?
C5 S1 1.7290(12) . ?
C6 C7 1.333(2) . ?
C6 N3 1.3822(15) . ?
C6 H6 0.9300 . ?
C7 S1 1.7309(14) . ?
C7 H7 0.9300 . ?
N2 Zn1 2.1725(10) . ?
N1 C1 1.3327(13) 2_757 ?
N1 Zn1 2.0325(14) . ?
N4 O4 1.2297(14) . ?
N4 O3 1.2442(14) . ?
N4 O2 1.2926(13) . ?
N3 H3' 0.791(19) . ?
O2 Zn1 2.0302(9) . ?
Zn1 O2 2.0302(9) 2_757 ?
Zn1 N2 2.1725(10) 2_757 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 121.20(11) . . ?
N1 C1 C4 115.42(10) . . ?
C2 C1 C4 123.36(11) . . ?
C3 C2 C1 118.45(12) . . ?
C3 C2 H2 120.8 . . ?
C1 C2 H2 120.8 . . ?
C2 C3 C2 119.76(16) 2_757 . ?
C2 C3 H3 120.1 2_757 . ?
C2 C3 H3 120.1 . . ?
O1 C4 N2 126.22(11) . . ?
O1 C4 C1 120.38(11) . . ?
N2 C4 C1 113.39(10) . . ?
N3 C5 N2 122.03(11) . . ?
N3 C5 S1 110.27(9) . . ?
N2 C5 S1 127.70(9) . . ?
C7 C6 N3 112.29(11) . . ?
C7 C6 H6 123.9 . . ?
N3 C6 H6 123.9 . . ?
C6 C7 S1 111.80(10) . . ?
C6 C7 H7 124.1 . . ?
S1 C7 H7 124.1 . . ?
C5 N2 C4 116.11(10) . . ?
C5 N2 Zn1 129.21(8) . . ?
C4 N2 Zn1 114.67(7) . . ?
C1 N1 C1 120.91(14) . 2_757 ?
C1 N1 Zn1 119.55(7) . . ?
C1 N1 Zn1 119.55(7) 2_757 . ?
O4 N4 O3 123.21(11) . . ?
O4 N4 O2 118.82(10) . . ?
O3 N4 O2 117.97(10) . . ?
C5 N3 C6 115.22(11) . . ?
C5 N3 H3' 125.4(15) . . ?
C6 N3 H3' 119.4(15) . . ?
N4 O2 Zn1 107.89(7) . . ?
C5 S1 C7 90.41(6) . . ?
O2 Zn1 O2 88.64(5) 2_757 . ?
O2 Zn1 N1 135.68(3) 2_757 . ?
O2 Zn1 N1 135.68(2) . . ?
O2 Zn1 N2 100.54(4) 2_757 . ?
O2 Zn1 N2 98.09(4) . . ?
N1 Zn1 N2 76.93(3) . . ?
O2 Zn1 N2 98.09(4) 2_757 2_757 ?
O2 Zn1 N2 100.54(4) . 2_757 ?
N1 Zn1 N2 76.93(3) . 2_757 ?
N2 Zn1 N2 153.86(5) . 2_757 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 -2.07(17) . . . . ?
C4 C1 C2 C3 176.18(9) . . . . ?
C1 C2 C3 C2 0.99(8) . . . 2_757 ?
N1 C1 C4 O1 177.02(10) . . . . ?
C2 C1 C4 O1 -1.32(18) . . . . ?
N1 C1 C4 N2 -2.01(14) . . . . ?
C2 C1 C4 N2 179.65(11) . . . . ?
N3 C6 C7 S1 0.07(15) . . . . ?
N3 C5 N2 C4 176.94(11) . . . . ?
S1 C5 N2 C4 -2.33(16) . . . . ?
N3 C5 N2 Zn1 -4.61(17) . . . . ?
S1 C5 N2 Zn1 176.13(6) . . . . ?
O1 C4 N2 C5 0.25(18) . . . . ?
C1 C4 N2 C5 179.21(10) . . . . ?
O1 C4 N2 Zn1 -178.43(10) . . . . ?
C1 C4 N2 Zn1 0.53(12) . . . . ?
C2 C1 N1 C1 1.06(9) . . . 2_757 ?
C4 C1 N1 C1 -177.32(11) . . . 2_757 ?
C2 C1 N1 Zn1 -178.94(9) . . . . ?
C4 C1 N1 Zn1 2.68(11) . . . . ?
N2 C5 N3 C6 179.72(11) . . . . ?
S1 C5 N3 C6 -0.90(13) . . . . ?
C7 C6 N3 C5 0.55(17) . . . . ?
O4 N4 O2 Zn1 172.23(9) . . . . ?
O3 N4 O2 Zn1 -8.17(13) . . . . ?
N3 C5 S1 C7 0.77(10) . . . . ?
N2 C5 S1 C7 -179.90(12) . . . . ?
C6 C7 S1 C5 -0.48(11) . . . . ?
N4 O2 Zn1 O2 -176.56(9) . . . 2_757 ?
N4 O2 Zn1 N1 3.44(9) . . . . ?
N4 O2 Zn1 N2 -76.11(8) . . . . ?
N4 O2 Zn1 N2 85.47(8) . . . 2_757 ?
C1 N1 Zn1 O2 89.95(7) . . . 2_757 ?
C1 N1 Zn1 O2 -90.05(7) 2_757 . . 2_757 ?
C1 N1 Zn1 O2 -90.05(7) . . . . ?
C1 N1 Zn1 O2 89.95(7) 2_757 . . . ?
C1 N1 Zn1 N2 -1.83(6) . . . . ?
C1 N1 Zn1 N2 178.17(6) 2_757 . . . ?
C1 N1 Zn1 N2 178.17(6) . . . 2_757 ?
C1 N1 Zn1 N2 -1.83(6) 2_757 . . 2_757 ?
C5 N2 Zn1 O2 47.37(11) . . . 2_757 ?
C4 N2 Zn1 O2 -134.15(8) . . . 2_757 ?
C5 N2 Zn1 O2 -42.74(11) . . . . ?
C4 N2 Zn1 O2 135.73(8) . . . . ?
C5 N2 Zn1 N1 -177.88(11) . . . . ?
C4 N2 Zn1 N1 0.59(7) . . . . ?
C5 N2 Zn1 N2 -177.88(11) . . . 2_757 ?
C4 N2 Zn1 N2 0.59(7) . . . 2_757 ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        30.08
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.436
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.060
_database_code_depnum_ccdc_archive 'CCDC 1011221'
#######################################################################
#
#                 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_shelx

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H18 Cd2 N13 O14 S4'
_chemical_formula_sum            'C27 H18 Cd2 N13 O14 S4'
_chemical_formula_weight         1101.64

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.983(3)
_cell_length_b                   9.998(5)
_cell_length_c                   11.870(4)
_cell_angle_alpha                114.861(4)
_cell_angle_beta                 98.299(2)
_cell_angle_gamma                95.304(5)
_cell_volume                     943.1(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3618
_cell_measurement_theta_min      2.70
_cell_measurement_theta_max      21.81

_exptl_crystal_description       plates
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.940
_exptl_crystal_F_000             543
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    1.433
_shelx_estimated_absorpt_T_min   0.725
_shelx_estimated_absorpt_T_max   0.847
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.610
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_process_details   
;
SADABS-2008/1 - Bruker AXS area detector scaling and absorption correction

;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16506
_diffrn_reflns_av_unetI/netI     0.0591
_diffrn_reflns_av_R_equivalents  0.0520
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.278
_diffrn_reflns_theta_max         28.256
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             4530
_reflns_number_gt                3388
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 
 The refinement showed that the asymmetric unit contains 
two nitrate ions,both of them were disordered. For the first 
  one (N6, O3,O4,O5) disorder could be resolved only for
one oxygen atom O5. The second nitrate (N7, O6,O7,O8)when
refined with sof 1.00 gave high Ueq values so these aoms 
were refined with a sof of 0.5 which improved their Ueq
values significantly. Both were refined with restraints
over their bond lengths.There is a
 disordered methanol  molecule sitting on the centre of
 inversion, which is coordinating between  the two 
molecules of the dimer and behaves as an anion also.
 This CH3O- anion was refined by keeping
 carbon  on the centre of inversion with its sof as 0.5 
and the two oxygen atoms  (appearing in the Fourier) as 
disordered oxygen of the methanol. These were refined with
 part instruction, with their sof and thermal parameters
 being refined as free variables. Their combined sof was
 refined to be equal to 0.5, so that there would be half
 a molecule of methanol in the asymmetric unit. The
 disorder could be successfully resolved and the solvent
 molecule was refined anisotropically  as well. The
 hydrogens attached to the methyl group of this methanol 
could not be located,  however. The 
 The final difference Fourier shows some electron
 density around this solvent and also around the metal ion.
 The latter may be due to the series termination error.
 All non-hydrogen atoms were refined   anisotropically,
 The hydrogens attached to the nitrogens of the thiazole
 rings were easily located from the difference Fourier and
 were included with fixed N-H  distances (0.88 Å)and Uiso
 1.2 times that of the corresponding nitrogens.These hydrogens
were refined initially but not in the final cycles.

Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SIR-92 (Altomare et. al.,1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'


_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1164P)²+2.7106P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4530
_refine_ls_number_parameters     305
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0897
_refine_ls_R_factor_gt           0.0668
_refine_ls_wR_factor_ref         0.2019
_refine_ls_wR_factor_gt          0.1800
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.029
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2620(10) 0.4450(9) 0.0541(8) 0.054(2) Uani 1 1 d . . . . .
H1 H 0.3339 0.4008 0.0079 0.064 Uiso 1 1 calc R U . . .
C2 C 0.1489(9) 0.3685(9) 0.0739(8) 0.0500(18) Uani 1 1 d . . . . .
H2 H 0.1339 0.2654 0.0457 0.060 Uiso 1 1 calc R U . . .
C3 C 0.1450(8) 0.6394(8) 0.1686(7) 0.0401(15) Uani 1 1 d . . . . .
C4 C 0.0001(8) 0.8101(8) 0.2725(7) 0.0404(15) Uani 1 1 d . . . . .
C5 C -0.0174(8) 0.9717(8) 0.3309(7) 0.0390(15) Uani 1 1 d . . . . .
C6 C -0.1452(8) 1.0158(9) 0.3821(8) 0.0472(18) Uani 1 1 d . . . . .
H6 H -0.2216 0.9450 0.3801 0.057 Uiso 1 1 calc R U . . .
C7 C -0.1569(9) 1.1652(9) 0.4354(9) 0.055(2) Uani 1 1 d . . . . .
H7 H -0.2425 1.1958 0.4680 0.066 Uiso 1 1 calc R U . . .
C8 C -0.0426(10) 1.2677(9) 0.4401(8) 0.0504(18) Uani 1 1 d . . . . .
H8 H -0.0472 1.3694 0.4785 0.060 Uiso 1 1 calc R U . . .
C9 C 0.0842(7) 1.2163(8) 0.3850(7) 0.0365(14) Uani 1 1 d . . . . .
C10 C 0.2089(8) 1.3252(7) 0.3805(7) 0.0371(14) Uani 1 1 d . . . . .
C11 C 0.4256(8) 1.3603(7) 0.3104(6) 0.0366(14) Uani 1 1 d . . . . .
C12 C 0.6386(10) 1.4281(10) 0.2485(9) 0.062(2) Uani 1 1 d . . . . .
H12 H 0.7229 1.4116 0.2103 0.074 Uiso 1 1 calc R U . . .
C13 C 0.5992(10) 1.5631(9) 0.3072(9) 0.054(2) Uani 1 1 d . . . . .
H13 H 0.6518 1.6515 0.3138 0.065 Uiso 1 1 calc R U . . .
C14 C 0.5000 1.0000 0.5000 0.068(4) Uani 1 2 d S U P . .
N1 N 0.2621(7) 0.5975(6) 0.1092(6) 0.0451(14) Uani 1 1 d D . . . .
H1A H 0.3384 0.6605 0.1023 0.054 Uiso 1 1 d D U . . .
N2 N 0.1286(6) 0.7842(6) 0.2233(6) 0.0371(12) Uani 1 1 d . . . . .
N3 N 0.0939(6) 1.0733(6) 0.3343(5) 0.0323(11) Uani 1 1 d . . . . .
N4 N 0.3172(6) 1.2614(6) 0.3182(5) 0.0362(12) Uani 1 1 d . . . . .
N5 N 0.5392(8) 1.3170(7) 0.2518(7) 0.0524(16) Uani 1 1 d D . . . .
H5A H 0.5600 1.2245 0.2243 0.063 Uiso 1 1 d D U . . .
N6 N 0.5654(8) 0.8981(6) 0.1201(8) 0.068(2) Uani 1 1 d D . . . .
N7 N 0.1556(11) 0.8882(11) -0.0270(10) 0.062(5) Uani 0.5 1 d D . P . .
O1 O -0.0981(7) 0.7154(6) 0.2718(6) 0.0565(14) Uani 1 1 d . . . . .
O2 O 0.2045(7) 1.4586(5) 0.4314(6) 0.0522(14) Uani 1 1 d . . . . .
O3 O 0.5195(8) 1.0161(7) 0.1836(8) 0.085(2) Uani 1 1 d D . . . .
O4 O 0.6782(10) 0.9030(10) 0.0723(10) 0.110(3) Uani 1 1 d D . . . .
O5 O 0.5304(18) 0.7838(14) 0.1345(18) 0.081(4) Uani 0.5631 1 d D . P A 1
O5' O 0.477(2) 0.7756(15) 0.070(2) 0.081(4) Uani 0.4369 1 d D . P A 2
O6 O 0.2601(13) 0.8326(15) 0.0067(12) 0.069(3) Uani 0.5 1 d D . P B .
O7 O 0.1177(16) 0.9917(12) 0.0592(9) 0.072(4) Uani 0.5 1 d D . P B .
O8 O 0.087(2) 0.8279(17) -0.1400(10) 0.090(5) Uani 0.5 1 d D . P . .
O9 O 0.4570(15) 0.8977(14) 0.3672(14) 0.035(3) Uani 0.326 1 d . . P B 1
O9' O 0.433(3) 1.080(3) 0.474(3) 0.035(3) Uani 0.174 1 d . . P B 2
S1 S 0.0325(2) 0.4840(2) 0.1586(2) 0.0475(5) Uani 1 1 d . . . . .
S2 S 0.4386(2) 1.5522(2) 0.36907(19) 0.0458(4) Uani 1 1 d . . . . .
Cd1 Cd 0.29356(5) 0.99487(5) 0.24290(5) 0.0387(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
C1 C2 1.322(12) . ?
C1 N1 1.383(9) . ?
C1 H1 0.9300 . ?
C2 S1 1.729(8) . ?
C2 H2 0.9300 . ?
C3 N2 1.347(9) . ?
C3 N1 1.351(10) . ?
C3 S1 1.724(7) . ?
C4 O1 1.229(8) . ?
C4 N2 1.365(9) . ?
C4 C5 1.501(9) . ?
C5 N3 1.342(9) . ?
C5 C6 1.397(10) . ?
C6 C7 1.378(11) . ?
C6 H6 0.9300 . ?
C7 C8 1.359(12) . ?
C7 H7 0.9300 . ?
C8 C9 1.426(10) . ?
C8 H8 0.9300 . ?
C9 N3 1.314(8) . ?
C9 C10 1.511(9) . ?
C10 O2 1.219(8) . ?
C10 N4 1.351(9) . ?
C11 N5 1.321(9) . ?
C11 N4 1.364(8) . ?
C11 S2 1.730(7) . ?
C12 C13 1.343(13) . ?
C12 N5 1.377(10) . ?
C12 H12 0.9300 . ?
C13 S2 1.725(9) . ?
C13 H13 0.9300 . ?
C14 O9' 1.16(2) 2_676 ?
C14 O9' 1.16(2) . ?
C14 O9 1.441(14) . ?
C14 O9 1.441(14) 2_676 ?
N1 H1A 0.9239 . ?
N2 Cd1 2.366(6) . ?
N3 Cd1 2.262(5) . ?
N4 Cd1 2.405(5) . ?
N5 H5A 0.8902 . ?
N6 O4 1.237(12) . ?
N6 O5 1.244(5) . ?
N6 O5' 1.247(5) . ?
N6 O3 1.250(11) . ?
N7 O7 1.228(5) . ?
N7 O6 1.235(5) . ?
N7 O8 1.248(5) . ?
O3 Cd1 2.262(7) . ?
O6 Cd1 2.535(13) . ?
O7 Cd1 2.488(12) . ?
O9 Cd1 2.474(12) . ?
O9' Cd1 2.59(3) . ?

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
C2 C1 N1 113.0(7) . . ?
C2 C1 H1 123.5 . . ?
N1 C1 H1 123.5 . . ?
C1 C2 S1 111.6(6) . . ?
C1 C2 H2 124.2 . . ?
S1 C2 H2 124.2 . . ?
N2 C3 N1 121.0(6) . . ?
N2 C3 S1 129.4(6) . . ?
N1 C3 S1 109.6(5) . . ?
O1 C4 N2 126.4(7) . . ?
O1 C4 C5 119.5(7) . . ?
N2 C4 C5 114.1(6) . . ?
N3 C5 C6 120.7(6) . . ?
N3 C5 C4 118.3(6) . . ?
C6 C5 C4 121.0(6) . . ?
C7 C6 C5 119.3(7) . . ?
C7 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
C8 C7 C6 119.6(7) . . ?
C8 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
C7 C8 C9 118.6(7) . . ?
C7 C8 H8 120.7 . . ?
C9 C8 H8 120.7 . . ?
N3 C9 C8 121.1(6) . . ?
N3 C9 C10 118.5(6) . . ?
C8 C9 C10 120.5(6) . . ?
O2 C10 N4 126.2(6) . . ?
O2 C10 C9 119.2(6) . . ?
N4 C10 C9 114.7(6) . . ?
N5 C11 N4 122.2(6) . . ?
N5 C11 S2 109.8(5) . . ?
N4 C11 S2 128.0(5) . . ?
C13 C12 N5 111.8(8) . . ?
C13 C12 H12 124.1 . . ?
N5 C12 H12 124.1 . . ?
C12 C13 S2 111.5(6) . . ?
C12 C13 H13 124.2 . . ?
S2 C13 H13 124.2 . . ?
O9' C14 O9' 179.999(14) 2_676 . ?
O9 C14 O9 180.0 . 2_676 ?
C3 N1 C1 114.7(6) . . ?
C3 N1 H1A 126.0 . . ?
C1 N1 H1A 119.3 . . ?
C3 N2 C4 115.0(6) . . ?
C3 N2 Cd1 128.0(5) . . ?
C4 N2 Cd1 117.0(4) . . ?
C9 N3 C5 120.6(6) . . ?
C9 N3 Cd1 120.1(4) . . ?
C5 N3 Cd1 119.2(4) . . ?
C10 N4 C11 114.1(6) . . ?
C10 N4 Cd1 115.9(4) . . ?
C11 N4 Cd1 130.0(4) . . ?
C11 N5 C12 116.2(7) . . ?
C11 N5 H5A 123.5 . . ?
C12 N5 H5A 119.8 . . ?
O4 N6 O5 116.6(10) . . ?
O4 N6 O5' 115.7(14) . . ?
O4 N6 O3 120.0(7) . . ?
O5 N6 O3 120.0(11) . . ?
O5' N6 O3 120.5(13) . . ?
O7 N7 O6 115.3(13) . . ?
O7 N7 O8 124.9(12) . . ?
O6 N7 O8 119.4(13) . . ?
N6 O3 Cd1 117.6(5) . . ?
N7 O6 Cd1 96.6(9) . . ?
N7 O7 Cd1 99.2(9) . . ?
C14 O9 Cd1 112.9(6) . . ?
C14 O9' Cd1 119.5(16) . . ?
C3 S1 C2 91.1(4) . . ?
C13 S2 C11 90.7(4) . . ?
N3 Cd1 O3 157.1(2) . . ?
N3 Cd1 N2 71.25(19) . . ?
O3 Cd1 N2 131.6(2) . . ?
N3 Cd1 N4 70.73(19) . . ?
O3 Cd1 N4 86.5(2) . . ?
N2 Cd1 N4 141.91(19) . . ?
N3 Cd1 O9 110.4(4) . . ?
O3 Cd1 O9 77.8(4) . . ?
N2 Cd1 O9 77.6(3) . . ?
N4 Cd1 O9 118.3(3) . . ?
N3 Cd1 O7 80.1(3) . . ?
O3 Cd1 O7 100.0(4) . . ?
N2 Cd1 O7 88.5(3) . . ?
N4 Cd1 O7 82.8(3) . . ?
O9 Cd1 O7 158.2(4) . . ?
N3 Cd1 O6 122.0(3) . . ?
O3 Cd1 O6 70.7(3) . . ?
N2 Cd1 O6 80.6(3) . . ?
N4 Cd1 O6 118.5(3) . . ?
O9 Cd1 O6 111.4(4) . . ?
O7 Cd1 O6 48.9(3) . . ?
N3 Cd1 O9' 83.4(6) . . ?
O3 Cd1 O9' 90.6(6) . . ?
N2 Cd1 O9' 97.4(6) . . ?
N4 Cd1 O9' 80.5(5) . . ?
O7 Cd1 O9' 159.6(6) . . ?
O6 Cd1 O9' 151.3(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
N1 C1 C2 S1 2.0(10) . . . . ?
O1 C4 C5 N3 177.7(7) . . . . ?
N2 C4 C5 N3 -2.8(10) . . . . ?
O1 C4 C5 C6 -1.4(11) . . . . ?
N2 C4 C5 C6 178.2(7) . . . . ?
N3 C5 C6 C7 0.6(12) . . . . ?
C4 C5 C6 C7 179.7(7) . . . . ?
C5 C6 C7 C8 -1.5(14) . . . . ?
C6 C7 C8 C9 2.3(14) . . . . ?
C7 C8 C9 N3 -2.3(12) . . . . ?
C7 C8 C9 C10 176.1(8) . . . . ?
N3 C9 C10 O2 -177.2(7) . . . . ?
C8 C9 C10 O2 4.4(11) . . . . ?
N3 C9 C10 N4 2.8(10) . . . . ?
C8 C9 C10 N4 -175.7(7) . . . . ?
N5 C12 C13 S2 0.9(11) . . . . ?
N2 C3 N1 C1 -178.1(7) . . . . ?
S1 C3 N1 C1 1.3(8) . . . . ?
C2 C1 N1 C3 -2.2(11) . . . . ?
N1 C3 N2 C4 175.8(6) . . . . ?
S1 C3 N2 C4 -3.4(10) . . . . ?
N1 C3 N2 Cd1 -4.1(10) . . . . ?
S1 C3 N2 Cd1 176.7(4) . . . . ?
O1 C4 N2 C3 0.5(11) . . . . ?
C5 C4 N2 C3 -179.0(6) . . . . ?
O1 C4 N2 Cd1 -179.6(6) . . . . ?
C5 C4 N2 Cd1 0.9(8) . . . . ?
C8 C9 N3 C5 1.4(10) . . . . ?
C10 C9 N3 C5 -177.0(6) . . . . ?
C8 C9 N3 Cd1 178.3(5) . . . . ?
C10 C9 N3 Cd1 -0.1(8) . . . . ?
C6 C5 N3 C9 -0.6(11) . . . . ?
C4 C5 N3 C9 -179.7(6) . . . . ?
C6 C5 N3 Cd1 -177.5(6) . . . . ?
C4 C5 N3 Cd1 3.4(8) . . . . ?
O2 C10 N4 C11 -2.6(11) . . . . ?
C9 C10 N4 C11 177.5(6) . . . . ?
O2 C10 N4 Cd1 176.1(6) . . . . ?
C9 C10 N4 Cd1 -3.9(8) . . . . ?
N5 C11 N4 C10 -179.4(7) . . . . ?
S2 C11 N4 C10 -0.3(9) . . . . ?
N5 C11 N4 Cd1 2.1(10) . . . . ?
S2 C11 N4 Cd1 -178.8(3) . . . . ?
N4 C11 N5 C12 178.6(7) . . . . ?
S2 C11 N5 C12 -0.7(10) . . . . ?
C13 C12 N5 C11 -0.1(12) . . . . ?
O4 N6 O3 Cd1 171.2(9) . . . . ?
O5 N6 O3 Cd1 -30.1(15) . . . . ?
O5' N6 O3 Cd1 14.2(17) . . . . ?
O7 N7 O6 Cd1 1.8(12) . . . . ?
O8 N7 O6 Cd1 -170.8(12) . . . . ?
O6 N7 O7 Cd1 -1.8(13) . . . . ?
O8 N7 O7 Cd1 170.3(13) . . . . ?
O9' C14 O9 Cd1 178.0(14) 2_676 . . . ?
O9' C14 O9 Cd1 -2.0(14) . . . . ?
O9 C14 O9' Cd1 2.0(14) . . . . ?
O9 C14 O9' Cd1 -178.0(14) 2_676 . . . ?
N2 C3 S1 C2 179.1(7) . . . . ?
N1 C3 S1 C2 -0.1(6) . . . . ?
C1 C2 S1 C3 -1.1(7) . . . . ?
C12 C13 S2 C11 -1.1(8) . . . . ?
N5 C11 S2 C13 1.0(6) . . . . ?
N4 C11 S2 C13 -178.2(7) . . . . ?

_refine_diff_density_max         3.296
_refine_diff_density_min         -0.751
_refine_diff_density_rms         0.213

_shelxl_version_number           2013-4

_database_code_depnum_ccdc_archive 'CCDC 1011222'
#######################################################################
#
#                 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.
# 
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#  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.
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data_shelxl

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C13 H13 N7 O8 S2 Zn '
_chemical_formula_sum            'C13 H13 N7 O8 S2 Zn'
_chemical_formula_weight         524.83
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                   18.227(7)
_cell_length_b                   13.241(5)
_cell_length_c                   8.076(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.998(2)
_cell_angle_gamma                90.00
_cell_volume                     1873.6(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    2864
_cell_measurement_theta_min      2.99
_cell_measurement_theta_max      28.23

_exptl_crystal_description       cubic
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.861
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1064
_exptl_absorpt_coefficient_mu    1.597
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.686
_exptl_absorpt_correction_T_max  0.727
_exptl_absorpt_process_details   
'SADABS-2008- Bruker AXS area detector scaling and absorption correction'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15050
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_sigmaI/netI    0.0379
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         1.93
_diffrn_reflns_theta_max         33.82
_reflns_number_total             3770
_reflns_number_gt                2639
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SIR-92 (Altamore et al., 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0436P)²+0.7623P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3770
_refine_ls_number_parameters     144
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0386
_refine_ls_wR_factor_ref         0.0994
_refine_ls_wR_factor_gt          0.0890
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.15104(10) 0.20907(13) 0.5690(2) 0.0292(3) Uani 1 1 d . . .
C2 C 0.19735(12) 0.04914(15) 0.6849(3) 0.0413(5) Uani 1 1 d . . .
H2A H 0.2255 0.0101 0.6212 0.050 Uiso 1 1 calc R . .
H2B H 0.1732 0.0029 0.7469 0.050 Uiso 1 1 calc R . .
C3 C 0.25041(13) 0.12011(16) 0.8091(3) 0.0478(5) Uani 1 1 d . . .
H3A H 0.3031 0.1014 0.8212 0.057 Uiso 1 1 calc R . .
H3B H 0.2411 0.1161 0.9216 0.057 Uiso 1 1 calc R . .
C4 C 0.11889(10) 0.37106(14) 0.4702(2) 0.0332(4) Uani 1 1 d . . .
C5 C 0.05814(10) 0.43502(13) 0.3530(2) 0.0309(4) Uani 1 1 d . . .
C6 C 0.06096(12) 0.53937(14) 0.3540(3) 0.0404(5) Uani 1 1 d . . .
H6 H 0.1029 0.5734 0.4231 0.063(8) Uiso 1 1 calc R . .
C7 C 0.0000 0.5919(2) 0.2500 0.0449(7) Uani 1 2 d S . .
H7 H 0.0000 0.6622 0.2500 0.054(10) Uiso 1 2 calc SR . .
N2 N 0.10229(8) 0.27037(11) 0.4592(2) 0.0299(3) Uani 1 1 d . . .
N3 N 0.14016(9) 0.11165(12) 0.5679(2) 0.0362(4) Uani 1 1 d . . .
H2 H 0.1001 0.0850 0.4996 0.043 Uiso 1 1 calc R . .
N1 N 0.0000 0.38486(15) 0.2500 0.0285(4) Uani 1 2 d S . .
N4 N 0.07214(10) 0.15561(14) 0.0220(2) 0.0424(4) Uani 1 1 d . . .
O1 O 0.17592(8) 0.41195(11) 0.5616(2) 0.0527(4) Uani 1 1 d . . .
O2 O 0.03811(8) 0.11662(11) 0.12535(19) 0.0435(3) Uani 1 1 d . . .
O3 O 0.08247(12) 0.24770(13) 0.0301(3) 0.0634(5) Uani 1 1 d . . .
O4 O 0.09318(14) 0.10030(17) -0.0764(3) 0.0790(6) Uani 1 1 d . . .
S1 S 0.23295(3) 0.24735(4) 0.72532(7) 0.03909(13) Uani 1 1 d . . .
Zn1 Zn 0.0000 0.23098(2) 0.2500 0.02967(9) Uani 1 2 d S . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N3 1.305(2) . ?
C1 N2 1.342(2) . ?
C1 S1 1.7439(18) . ?
C2 N3 1.457(2) . ?
C2 C3 1.513(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 S1 1.811(2) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 O1 1.223(2) . ?
C4 N2 1.365(2) . ?
C4 C5 1.504(2) . ?
C5 N1 1.3304(19) . ?
C5 C6 1.383(3) . ?
C6 C7 1.382(2) . ?
C6 H6 0.9300 . ?
C7 C6 1.382(2) 2 ?
C7 H7 0.9300 . ?
N2 Zn1 2.2060(16) . ?
N3 H2 0.8600 . ?
N1 C5 1.3304(19) 2 ?
N1 Zn1 2.038(2) . ?
N4 O4 1.218(3) . ?
N4 O3 1.233(2) . ?
N4 O2 1.278(2) . ?
O2 Zn1 2.0431(15) . ?
Zn1 O2 2.0431(15) 2 ?
Zn1 N2 2.2060(16) 2 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 C1 N2 121.45(16) . . ?
N3 C1 S1 112.98(13) . . ?
N2 C1 S1 125.56(14) . . ?
N3 C2 C3 106.84(16) . . ?
N3 C2 H2A 110.4 . . ?
C3 C2 H2A 110.4 . . ?
N3 C2 H2B 110.4 . . ?
C3 C2 H2B 110.4 . . ?
H2A C2 H2B 108.6 . . ?
C2 C3 S1 108.39(13) . . ?
C2 C3 H3A 110.0 . . ?
S1 C3 H3A 110.0 . . ?
C2 C3 H3B 110.0 . . ?
S1 C3 H3B 110.0 . . ?
H3A C3 H3B 108.4 . . ?
O1 C4 N2 127.45(17) . . ?
O1 C4 C5 119.11(17) . . ?
N2 C4 C5 113.44(15) . . ?
N1 C5 C6 121.63(17) . . ?
N1 C5 C4 115.71(15) . . ?
C6 C5 C4 122.65(16) . . ?
C7 C6 C5 118.52(18) . . ?
C7 C6 H6 120.7 . . ?
C5 C6 H6 120.7 . . ?
C6 C7 C6 119.5(2) 2 . ?
C6 C7 H7 120.2 2 . ?
C6 C7 H7 120.2 . . ?
C1 N2 C4 116.97(15) . . ?
C1 N2 Zn1 128.98(12) . . ?
C4 N2 Zn1 113.97(11) . . ?
C1 N3 C2 118.49(16) . . ?
C1 N3 H2 120.8 . . ?
C2 N3 H2 120.8 . . ?
C5 N1 C5 120.1(2) . 2 ?
C5 N1 Zn1 119.95(10) . . ?
C5 N1 Zn1 119.95(10) 2 . ?
O4 N4 O3 123.9(2) . . ?
O4 N4 O2 118.7(2) . . ?
O3 N4 O2 117.38(19) . . ?
N4 O2 Zn1 108.32(12) . . ?
C1 S1 C3 91.57(9) . . ?
N1 Zn1 O2 137.83(4) . . ?
N1 Zn1 O2 137.83(4) . 2 ?
O2 Zn1 O2 84.34(9) . 2 ?
N1 Zn1 N2 76.32(4) . . ?
O2 Zn1 N2 102.84(6) . . ?
O2 Zn1 N2 97.37(6) 2 . ?
N1 Zn1 N2 76.32(4) . 2 ?
O2 Zn1 N2 97.37(6) . 2 ?
O2 Zn1 N2 102.84(6) 2 2 ?
N2 Zn1 N2 152.64(8) . 2 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N3 C2 C3 S1 -13.5(2) . . . . ?
O1 C4 C5 N1 176.13(18) . . . . ?
N2 C4 C5 N1 -3.7(2) . . . . ?
O1 C4 C5 C6 -5.4(3) . . . . ?
N2 C4 C5 C6 174.83(19) . . . . ?
N1 C5 C6 C7 2.7(3) . . . . ?
C4 C5 C6 C7 -175.69(16) . . . . ?
C5 C6 C7 C6 -1.30(14) . . . 2 ?
N3 C1 N2 C4 -179.73(18) . . . . ?
S1 C1 N2 C4 0.7(3) . . . . ?
N3 C1 N2 Zn1 -3.2(3) . . . . ?
S1 C1 N2 Zn1 177.22(9) . . . . ?
O1 C4 N2 C1 5.0(3) . . . . ?
C5 C4 N2 C1 -175.21(16) . . . . ?
O1 C4 N2 Zn1 -172.00(19) . . . . ?
C5 C4 N2 Zn1 7.8(2) . . . . ?
N2 C1 N3 C2 177.03(18) . . . . ?
S1 C1 N3 C2 -3.4(2) . . . . ?
C3 C2 N3 C1 11.3(3) . . . . ?
C6 C5 N1 C5 -1.39(15) . . . 2 ?
C4 C5 N1 C5 177.12(18) . . . 2 ?
C6 C5 N1 Zn1 178.61(15) . . . . ?
C4 C5 N1 Zn1 -2.88(18) . . . . ?
O4 N4 O2 Zn1 -173.43(17) . . . . ?
O3 N4 O2 Zn1 7.4(2) . . . . ?
N3 C1 S1 C3 -4.64(17) . . . . ?
N2 C1 S1 C3 174.93(19) . . . . ?
C2 C3 S1 C1 10.61(18) . . . . ?
C5 N1 Zn1 O2 -88.79(12) . . . . ?
C5 N1 Zn1 O2 91.21(12) 2 . . . ?
C5 N1 Zn1 O2 91.21(12) . . . 2 ?
C5 N1 Zn1 O2 -88.79(12) 2 . . 2 ?
C5 N1 Zn1 N2 5.35(10) . . . . ?
C5 N1 Zn1 N2 -174.65(10) 2 . . . ?
C5 N1 Zn1 N2 -174.65(10) . . . 2 ?
C5 N1 Zn1 N2 5.35(10) 2 . . 2 ?
N4 O2 Zn1 N1 1.49(16) . . . . ?
N4 O2 Zn1 O2 -178.51(16) . . . 2 ?
N4 O2 Zn1 N2 -82.22(13) . . . . ?
N4 O2 Zn1 N2 79.22(13) . . . 2 ?
C1 N2 Zn1 N1 176.26(17) . . . . ?
C4 N2 Zn1 N1 -7.16(12) . . . . ?
C1 N2 Zn1 O2 -47.11(17) . . . . ?
C4 N2 Zn1 O2 129.47(13) . . . . ?
C1 N2 Zn1 O2 38.73(17) . . . 2 ?
C4 N2 Zn1 O2 -144.69(14) . . . 2 ?
C1 N2 Zn1 N2 176.26(17) . . . 2 ?
C4 N2 Zn1 N2 -7.16(12) . . . 2 ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        33.82
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.396
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.072
_database_code_depnum_ccdc_archive 'CCDC 1011223'
#######################################################################
#
#                 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_shelxl

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C13 H13 Cd N7 O8 S2'
_chemical_formula_sum            'C13 H13 Cd N7 O8 S2'
_chemical_formula_weight         571.82

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/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                   18.417(4)
_cell_length_b                   12.981(5)
_cell_length_c                   8.292(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.024(3)
_cell_angle_gamma                90.00
_cell_volume                     1914.6(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3770
_cell_measurement_theta_min      2.10
_cell_measurement_theta_max      33.5

_exptl_crystal_description       cubic
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.984
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1136
_exptl_absorpt_coefficient_mu    1.420
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7359
_exptl_absorpt_correction_T_max  0.8480
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            31660
_diffrn_reflns_av_R_equivalents  0.0574
_diffrn_reflns_av_sigmaI/netI    0.0293
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         1.94
_diffrn_reflns_theta_max         27.73
_reflns_number_total             2252
_reflns_number_gt                1869
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SIR-92 (Altamore et al., 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0087P)²+8.4609P] 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         2252
_refine_ls_number_parameters     145
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0367
_refine_ls_wR_factor_ref         0.0697
_refine_ls_wR_factor_gt          0.0620
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_restrained_S_all      1.110
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7063(2) 0.0634(3) 1.1870(5) 0.0481(10) Uani 1 1 d . . .
H1A H 0.7360 0.0272 1.1241 0.058 Uiso 1 1 calc R . .
H1B H 0.6848 0.0131 1.2480 0.058 Uiso 1 1 calc R . .
C2 C 0.7547(2) 0.1385(3) 1.3062(5) 0.0557(11) Uani 1 1 d . . .
H2A H 0.8074 0.1236 1.3179 0.067 Uiso 1 1 calc R . .
H2B H 0.7449 0.1331 1.4153 0.067 Uiso 1 1 calc R . .
C3 C 0.65373(18) 0.2226(3) 1.0734(4) 0.0347(7) Uani 1 1 d . . .
C4 C 0.6158(2) 0.3848(3) 0.9706(4) 0.0374(8) Uani 1 1 d . . .
C5 C 0.5000 0.6072(4) 0.7500 0.0454(13) Uani 1 2 d S . .
H5 H 0.5000 0.6788 0.7500 0.054 Uiso 1 2 calc SR . .
C6 C 0.4420(2) 0.5542(3) 0.6453(5) 0.0421(9) Uani 1 1 d . . .
H6 H 0.4020 0.5891 0.5750 0.050 Uiso 1 1 calc R . .
C7 C 0.44437(19) 0.4481(3) 0.6468(4) 0.0329(7) Uani 1 1 d . . .
N3 N 0.64704(18) 0.1222(2) 1.0752(4) 0.0427(8) Uani 1 1 d D . .
N2 N 0.60418(15) 0.2808(2) 0.9650(3) 0.0346(6) Uani 1 1 d . . .
N1 N 0.5000 0.3966(3) 0.7500 0.0309(9) Uani 1 2 d S . .
N4 N 0.4242(2) 0.1360(3) 0.9727(4) 0.0506(9) Uani 1 1 d . . .
O1 O 0.66931(16) 0.43009(19) 1.0615(4) 0.0569(8) Uani 1 1 d . . .
O2 O 0.4561(2) 0.0896(2) 0.8762(4) 0.0726(10) Uani 1 1 d . . .
O3 O 0.3968(2) 0.0873(3) 1.0684(5) 0.0865(12) Uani 1 1 d . . .
O4 O 0.42155(19) 0.2302(2) 0.9613(4) 0.0693(9) Uani 1 1 d . . .
S1 S 0.73247(5) 0.26709(8) 1.22282(12) 0.0456(2) Uani 1 1 d . . .
Cd1 Cd 0.5000 0.22285(3) 0.7500 0.03339(11) Uani 1 2 d S . .
H1 H 0.6090(15) 0.093(3) 1.015(4) 0.040 Uiso 1 1 d D . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N3 1.452(5) . ?
C1 C2 1.505(5) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 S1 1.812(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 N3 1.309(4) . ?
C3 N2 1.337(4) . ?
C3 S1 1.744(3) . ?
C4 O1 1.224(4) . ?
C4 N2 1.365(4) . ?
C4 C7 1.514(5) 2_656 ?
C5 C6 1.374(4) . ?
C5 C6 1.374(4) 2_656 ?
C5 H5 0.9300 . ?
C6 C7 1.378(4) . ?
C6 H6 0.9300 . ?
C7 N1 1.332(4) . ?
C7 C4 1.514(5) 2_656 ?
N3 H1 0.838(18) . ?
N2 Cd1 2.378(3) . ?
N1 C7 1.332(4) 2_656 ?
N1 Cd1 2.255(4) . ?
N4 O3 1.221(4) . ?
N4 O4 1.227(4) . ?
N4 O2 1.261(4) . ?
O2 Cd1 2.276(3) . ?
O4 Cd1 2.546(3) . ?
Cd1 O2 2.276(3) 2_656 ?
Cd1 N2 2.378(3) 2_656 ?
Cd1 O4 2.546(3) 2_656 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 C1 C2 107.3(3) . . ?
N3 C1 H1A 110.2 . . ?
C2 C1 H1A 110.2 . . ?
N3 C1 H1B 110.2 . . ?
C2 C1 H1B 110.2 . . ?
H1A C1 H1B 108.5 . . ?
C1 C2 S1 108.0(3) . . ?
C1 C2 H2A 110.1 . . ?
S1 C2 H2A 110.1 . . ?
C1 C2 H2B 110.1 . . ?
S1 C2 H2B 110.1 . . ?
H2A C2 H2B 108.4 . . ?
N3 C3 N2 121.4(3) . . ?
N3 C3 S1 112.6(2) . . ?
N2 C3 S1 125.9(3) . . ?
O1 C4 N2 126.2(3) . . ?
O1 C4 C7 118.2(3) . 2_656 ?
N2 C4 C7 115.6(3) . 2_656 ?
C6 C5 C6 119.9(5) . 2_656 ?
C6 C5 H5 120.0 . . ?
C6 C5 H5 120.0 2_656 . ?
C5 C6 C7 118.5(3) . . ?
C5 C6 H6 120.8 . . ?
C7 C6 H6 120.8 . . ?
N1 C7 C6 121.7(3) . . ?
N1 C7 C4 117.0(3) . 2_656 ?
C6 C7 C4 121.3(3) . 2_656 ?
C3 N3 C1 118.2(3) . . ?
C3 N3 H1 121(3) . . ?
C1 N3 H1 121(3) . . ?
C3 N2 C4 117.5(3) . . ?
C3 N2 Cd1 127.0(2) . . ?
C4 N2 Cd1 115.3(2) . . ?
C7 N1 C7 119.8(4) 2_656 . ?
C7 N1 Cd1 120.1(2) 2_656 . ?
C7 N1 Cd1 120.1(2) . . ?
O3 N4 O4 123.4(4) . . ?
O3 N4 O2 120.2(4) . . ?
O4 N4 O2 116.4(4) . . ?
N4 O2 Cd1 102.0(2) . . ?
N4 O4 Cd1 89.8(2) . . ?
C3 S1 C2 91.69(18) . . ?
N1 Cd1 O2 139.46(8) . 2_656 ?
N1 Cd1 O2 139.46(8) . . ?
O2 Cd1 O2 81.07(16) 2_656 . ?
N1 Cd1 N2 71.54(7) . . ?
O2 Cd1 N2 105.76(12) 2_656 . ?
O2 Cd1 N2 102.11(12) . . ?
N1 Cd1 N2 71.54(7) . 2_656 ?
O2 Cd1 N2 102.11(12) 2_656 2_656 ?
O2 Cd1 N2 105.76(12) . 2_656 ?
N2 Cd1 N2 143.08(14) . 2_656 ?
N1 Cd1 O4 87.84(7) . . ?
O2 Cd1 O4 132.68(11) 2_656 . ?
O2 Cd1 O4 51.64(10) . . ?
N2 Cd1 O4 87.92(11) . . ?
N2 Cd1 O4 90.71(11) 2_656 . ?
N1 Cd1 O4 87.84(7) . 2_656 ?
O2 Cd1 O4 51.64(10) 2_656 2_656 ?
O2 Cd1 O4 132.68(11) . 2_656 ?
N2 Cd1 O4 90.71(11) . 2_656 ?
N2 Cd1 O4 87.92(11) 2_656 2_656 ?
O4 Cd1 O4 175.68(14) . 2_656 ?

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
N3 C1 C2 S1 -14.7(4) . . . . ?
C6 C5 C6 C7 -0.9(3) 2_656 . . . ?
C5 C6 C7 N1 2.0(5) . . . . ?
C5 C6 C7 C4 -177.2(3) . . . 2_656 ?
N2 C3 N3 C1 175.0(3) . . . . ?
S1 C3 N3 C1 -4.5(5) . . . . ?
C2 C1 N3 C3 12.9(5) . . . . ?
N3 C3 N2 C4 -179.4(3) . . . . ?
S1 C3 N2 C4 0.1(5) . . . . ?
N3 C3 N2 Cd1 -3.0(5) . . . . ?
S1 C3 N2 Cd1 176.44(17) . . . . ?
O1 C4 N2 C3 3.1(6) . . . . ?
C7 C4 N2 C3 -176.2(3) 2_656 . . . ?
O1 C4 N2 Cd1 -173.6(3) . . . . ?
C7 C4 N2 Cd1 7.0(4) 2_656 . . . ?
C6 C7 N1 C7 -1.0(3) . . . 2_656 ?
C4 C7 N1 C7 178.2(4) 2_656 . . 2_656 ?
C6 C7 N1 Cd1 179.0(3) . . . . ?
C4 C7 N1 Cd1 -1.8(4) 2_656 . . . ?
O3 N4 O2 Cd1 -176.3(3) . . . . ?
O4 N4 O2 Cd1 5.1(4) . . . . ?
O3 N4 O4 Cd1 177.0(4) . . . . ?
O2 N4 O4 Cd1 -4.4(4) . . . . ?
N3 C3 S1 C2 -4.4(3) . . . . ?
N2 C3 S1 C2 176.1(3) . . . . ?
C1 C2 S1 C3 11.2(3) . . . . ?
C7 N1 Cd1 O2 -88.9(2) 2_656 . . 2_656 ?
C7 N1 Cd1 O2 91.1(2) . . . 2_656 ?
C7 N1 Cd1 O2 91.1(2) 2_656 . . . ?
C7 N1 Cd1 O2 -88.9(2) . . . . ?
C7 N1 Cd1 N2 3.94(19) 2_656 . . . ?
C7 N1 Cd1 N2 -176.06(19) . . . . ?
C7 N1 Cd1 N2 -176.06(19) 2_656 . . 2_656 ?
C7 N1 Cd1 N2 3.94(19) . . . 2_656 ?
C7 N1 Cd1 O4 92.47(19) 2_656 . . . ?
C7 N1 Cd1 O4 -87.53(19) . . . . ?
C7 N1 Cd1 O4 -87.53(19) 2_656 . . 2_656 ?
C7 N1 Cd1 O4 92.47(19) . . . 2_656 ?
N4 O2 Cd1 N1 -1.0(4) . . . . ?
N4 O2 Cd1 O2 179.0(4) . . . 2_656 ?
N4 O2 Cd1 N2 74.7(3) . . . . ?
N4 O2 Cd1 N2 -80.8(3) . . . 2_656 ?
N4 O2 Cd1 O4 -2.8(2) . . . . ?
N4 O2 Cd1 O4 177.1(2) . . . 2_656 ?
C3 N2 Cd1 N1 177.8(3) . . . . ?
C4 N2 Cd1 N1 -5.8(2) . . . . ?
C3 N2 Cd1 O2 -44.7(3) . . . 2_656 ?
C4 N2 Cd1 O2 131.8(3) . . . 2_656 ?
C3 N2 Cd1 O2 39.4(3) . . . . ?
C4 N2 Cd1 O2 -144.2(3) . . . . ?
C3 N2 Cd1 N2 177.8(3) . . . 2_656 ?
C4 N2 Cd1 N2 -5.8(2) . . . 2_656 ?
C3 N2 Cd1 O4 89.3(3) . . . . ?
C4 N2 Cd1 O4 -94.2(3) . . . . ?
C3 N2 Cd1 O4 -94.8(3) . . . 2_656 ?
C4 N2 Cd1 O4 81.7(3) . . . 2_656 ?
N4 O4 Cd1 N1 -176.0(2) . . . . ?
N4 O4 Cd1 O2 5.2(3) . . . 2_656 ?
N4 O4 Cd1 O2 2.8(2) . . . . ?
N4 O4 Cd1 N2 -104.5(2) . . . . ?
N4 O4 Cd1 N2 112.5(2) . . . 2_656 ?
N4 O4 Cd1 O4 -176.0(2) . . . 2_656 ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.73
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.608
_refine_diff_density_min         -0.406
_refine_diff_density_rms         0.095
_database_code_depnum_ccdc_archive 'CCDC 1011224'
#######################################################################
#
#                 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_shelxl

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H23 Mn N5 O5 S2, C H4 O'
_chemical_formula_sum            'C25 H28 Mn N5 Na0 O6 S2'
_chemical_formula_weight         613.58

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   12.7166(4)
_cell_length_b                   22.4097(8)
_cell_length_c                   9.7068(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.694(3)
_cell_angle_gamma                90.00
_cell_volume                     2718.15(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7098
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      24.8

_exptl_crystal_description       cubic
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1268
_exptl_absorpt_coefficient_mu    0.689
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.871
_exptl_absorpt_correction_T_max  0.889
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(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  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10623
_diffrn_reflns_av_R_equivalents  0.0172
_diffrn_reflns_av_sigmaI/netI    0.0258
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.26
_diffrn_reflns_theta_max         24.99
_reflns_number_total             4680
_reflns_number_gt                4176
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro, Oxford Diffraction Ltd.,'
_computing_cell_refinement       'CrysAlisPro, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlisPro, Oxford Diffraction Ltd.,'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXLTL (Sheldrick, 2008)'
_computing_publication_material  SHELXLTL

_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)+(0.0492P)²+2.0914P] 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         4680
_refine_ls_number_parameters     386
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0327
_refine_ls_wR_factor_ref         0.0873
_refine_ls_wR_factor_gt          0.0844
_refine_ls_goodness_of_fit_ref   0.948
_refine_ls_restrained_S_all      1.004
_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
C23 C 0.1678(2) 0.12426(14) -0.2725(3) 0.0420(7) Uani 1 1 d . . .
H23A H 0.1044 0.1326 -0.3404 0.063 Uiso 1 1 calc R . .
H23B H 0.2063 0.0920 -0.3055 0.063 Uiso 1 1 calc R . .
H23C H 0.2124 0.1591 -0.2592 0.063 Uiso 1 1 calc R . .
O3 O 0.38276(14) 0.07303(8) 0.22946(17) 0.0287(4) Uani 1 1 d . A .
O4A O 0.24283(16) 0.17524(9) 0.1079(2) 0.0259(5) Uani 0.761(3) 1 d PD A 1
O4B O 0.2951(5) 0.1776(3) 0.0452(7) 0.0259(5) Uani 0.239(3) 1 d PD A 2
C22 C 0.4060(2) 0.10526(14) 0.3572(3) 0.0442(7) Uani 1 1 d . . .
H22A H 0.4674 0.0881 0.4164 0.066 Uiso 1 1 calc R . .
H22B H 0.3457 0.1033 0.4037 0.066 Uiso 1 1 calc R . .
H22C H 0.4205 0.1462 0.3381 0.066 Uiso 1 1 calc R . .
C24 C 0.3086(3) 0.22670(14) 0.1398(4) 0.0444(8) Uani 1 1 d D . .
O6 O -0.31678(17) 0.07369(9) 0.4694(2) 0.0483(5) Uani 1 1 d . . .
C25 C -0.2637(3) 0.02257(15) 0.5321(3) 0.0606(9) Uani 1 1 d . . .
H25A H -0.1893 0.0246 0.5262 0.091 Uiso 1 1 calc R . .
H25B H -0.2949 -0.0124 0.4840 0.091 Uiso 1 1 calc R . .
H25C H -0.2709 0.0207 0.6287 0.091 Uiso 1 1 calc R . .
H5A H 0.090(2) 0.0858(13) -0.159(3) 0.038(8) Uiso 1 1 d . . .
H3A H 0.435(2) 0.0584(13) 0.214(3) 0.032(8) Uiso 1 1 d . . .
H6A H -0.353(3) 0.0613(17) 0.380(4) 0.079(12) Uiso 1 1 d . . .
H4A H 0.193(3) 0.175(2) 0.168(4) 0.137(19) Uiso 1 1 d D . .
H24A H 0.274(4) 0.261(2) 0.081(5) 0.118(17) Uiso 1 1 d . . .
H24B H 0.322(4) 0.232(2) 0.238(5) 0.118(17) Uiso 1 1 d . . .
H24C H 0.374(4) 0.221(2) 0.119(5) 0.134(19) Uiso 1 1 d . . .
C8 C 0.07483(16) 0.08683(10) 0.2435(2) 0.0192(5) Uani 1 1 d . . .
C6 C 0.15725(16) -0.04204(10) 0.0557(2) 0.0194(5) Uani 1 1 d . . .
C2 C 0.29031(16) -0.04064(10) -0.0777(2) 0.0207(5) Uani 1 1 d . . .
C7 C 0.09469(16) -0.00599(10) 0.1436(2) 0.0196(5) Uani 1 1 d . . .
C1 C 0.37041(16) -0.00238(10) -0.1333(2) 0.0210(5) Uani 1 1 d . . .
C15 C 0.44605(16) 0.09356(10) -0.1257(2) 0.0211(5) Uani 1 1 d . . .
C5 C 0.14306(19) -0.10299(11) 0.0367(2) 0.0266(5) Uani 1 1 d . . .
H5 H 0.0926 -0.1234 0.0766 0.032 Uiso 1 1 calc R . .
C16 C 0.57947(17) 0.15123(10) -0.2224(2) 0.0225(5) Uani 1 1 d . . .
C20 C 0.55778(18) 0.23904(11) -0.0845(2) 0.0266(5) Uani 1 1 d . . .
H20 H 0.5238 0.2592 -0.0212 0.032 Uiso 1 1 calc R . .
C21 C 0.52856(16) 0.18067(10) -0.1253(2) 0.0219(5) Uani 1 1 d . . .
C17 C 0.6596(2) 0.17889(12) -0.2796(2) 0.0304(6) Uani 1 1 d . . .
H17 H 0.6926 0.1594 -0.3446 0.036 Uiso 1 1 calc R . .
C11 C -0.07216(19) 0.21219(12) 0.5485(3) 0.0354(6) Uani 1 1 d . . .
H11 H -0.1106 0.2267 0.6140 0.042 Uiso 1 1 calc R . .
C4 C 0.2058(2) -0.13257(11) -0.0431(2) 0.0299(5) Uani 1 1 d . . .
H4 H 0.1980 -0.1735 -0.0572 0.036 Uiso 1 1 calc R . .
C9 C -0.02791(17) 0.13327(10) 0.4058(2) 0.0230(5) Uani 1 1 d . . .
C14 C 0.04481(17) 0.17031(10) 0.3552(2) 0.0223(5) Uani 1 1 d . . .
C12 C 0.00026(19) 0.24952(12) 0.4991(3) 0.0316(6) Uani 1 1 d . . .
H12 H 0.0096 0.2885 0.5323 0.038 Uiso 1 1 calc R . .
C13 C 0.05832(19) 0.22937(11) 0.4015(2) 0.0281(5) Uani 1 1 d . . .
H13 H 0.1055 0.2546 0.3673 0.034 Uiso 1 1 calc R . .
C3 C 0.28046(18) -0.10147(11) -0.1021(2) 0.0258(5) Uani 1 1 d . . .
H3 H 0.3228 -0.1209 -0.1566 0.031 Uiso 1 1 calc R . .
C19 C 0.63832(19) 0.26640(11) -0.1400(3) 0.0300(5) Uani 1 1 d . . .
H19 H 0.6592 0.3051 -0.1131 0.036 Uiso 1 1 calc R . .
C10 C -0.08801(18) 0.15415(12) 0.5023(3) 0.0339(6) Uani 1 1 d . . .
H10 H -0.1373 0.1296 0.5344 0.041 Uiso 1 1 calc R . .
C18 C 0.6885(2) 0.23630(12) -0.2363(3) 0.0326(6) Uani 1 1 d . . .
H18 H 0.7425 0.2554 -0.2721 0.039 Uiso 1 1 calc R . .
Mn Mn 0.25652(2) 0.084864(15) 0.04615(3) 0.01916(11) Uani 1 1 d . . .
N3 N 0.37545(13) 0.05339(9) -0.08611(18) 0.0212(4) Uani 1 1 d . A .
N1 N 0.22985(13) -0.01174(8) 0.00034(18) 0.0180(4) Uani 1 1 d . A .
N2 N 0.12306(13) 0.05166(8) 0.15801(18) 0.0187(4) Uani 1 1 d . A .
N4 N 0.10106(14) 0.14308(8) 0.26261(19) 0.0221(4) Uani 1 1 d . . .
N5 N 0.45258(14) 0.14725(9) -0.0735(2) 0.0236(4) Uani 1 1 d . . .
O1 O 0.02524(12) -0.03111(7) 0.19820(17) 0.0271(4) Uani 1 1 d . . .
O2 O 0.42402(12) -0.02517(8) -0.21644(16) 0.0272(4) Uani 1 1 d . . .
O5 O 0.13877(13) 0.10801(8) -0.14304(17) 0.0269(4) Uani 1 1 d . A .
S1 S 0.53051(4) 0.07864(3) -0.24748(6) 0.02298(15) Uani 1 1 d . . .
S2 S -0.02387(4) 0.06183(3) 0.33675(6) 0.02357(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
C23 O5 1.422(3) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
O3 C22 1.418(3) . ?
O3 Mn 2.1802(17) . ?
O3 H3A 0.78(3) . ?
O4A C24 1.425(3) . ?
O4A Mn 2.128(2) . ?
O4A H4A 0.94(2) . ?
O4B C24 1.423(7) . ?
O4B Mn 2.137(6) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C24 H24A 1.01(5) . ?
C24 H24B 0.94(5) . ?
C24 H24C 0.89(5) . ?
O6 C25 1.409(4) . ?
O6 H6A 0.95(4) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C8 N4 1.308(3) . ?
C8 N2 1.369(3) . ?
C8 S2 1.769(2) . ?
C6 N1 1.337(3) . ?
C6 C5 1.386(3) . ?
C6 C7 1.505(3) . ?
C2 N1 1.342(3) . ?
C2 C3 1.385(3) . ?
C2 C1 1.506(3) . ?
C7 O1 1.246(3) . ?
C7 N2 1.342(3) . ?
C1 O2 1.257(3) . ?
C1 N3 1.329(3) . ?
C15 N5 1.302(3) . ?
C15 N3 1.376(3) . ?
C15 S1 1.770(2) . ?
C5 C4 1.380(3) . ?
C5 H5 0.9300 . ?
C16 C17 1.394(3) . ?
C16 C21 1.403(3) . ?
C16 S1 1.743(2) . ?
C20 C19 1.386(3) . ?
C20 C21 1.397(3) . ?
C20 H20 0.9300 . ?
C21 N5 1.388(3) . ?
C17 C18 1.382(4) . ?
C17 H17 0.9300 . ?
C11 C10 1.378(4) . ?
C11 C12 1.393(4) . ?
C11 H11 0.9300 . ?
C4 C3 1.384(3) . ?
C4 H4 0.9300 . ?
C9 C10 1.395(3) . ?
C9 C14 1.398(3) . ?
C9 S2 1.740(2) . ?
C14 N4 1.389(3) . ?
C14 C13 1.398(3) . ?
C12 C13 1.381(3) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C3 H3 0.9300 . ?
C19 C18 1.399(3) . ?
C19 H19 0.9300 . ?
C10 H10 0.9300 . ?
C18 H18 0.9300 . ?
Mn O5 2.2053(16) . ?
Mn N1 2.2234(18) . ?
Mn N3 2.2702(17) . ?
Mn N2 2.3014(17) . ?
O5 H5A 0.79(3) . ?

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
O5 C23 H23A 109.5 . . ?
O5 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O5 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 O3 Mn 130.85(16) . . ?
C22 O3 H3A 110(2) . . ?
Mn O3 H3A 115(2) . . ?
C24 O4A Mn 139.10(19) . . ?
C24 O4A H4A 108(3) . . ?
Mn O4A H4A 106(3) . . ?
C24 O4B Mn 138.5(5) . . ?
O3 C22 H22A 109.5 . . ?
O3 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
O3 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O4A C24 O4B 40.4(3) . . ?
O4A C24 H24A 109(3) . . ?
O4B C24 H24A 103(3) . . ?
O4A C24 H24B 108(3) . . ?
O4B C24 H24B 137(3) . . ?
H24A C24 H24B 117(4) . . ?
O4A C24 H24C 112(3) . . ?
O4B C24 H24C 76(3) . . ?
H24A C24 H24C 107(4) . . ?
H24B C24 H24C 104(4) . . ?
C25 O6 H6A 106(2) . . ?
O6 C25 H25A 109.5 . . ?
O6 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
O6 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N4 C8 N2 120.63(19) . . ?
N4 C8 S2 114.78(16) . . ?
N2 C8 S2 124.59(16) . . ?
N1 C6 C5 122.0(2) . . ?
N1 C6 C7 115.63(19) . . ?
C5 C6 C7 122.36(19) . . ?
N1 C2 C3 121.9(2) . . ?
N1 C2 C1 115.10(19) . . ?
C3 C2 C1 123.0(2) . . ?
O1 C7 N2 126.1(2) . . ?
O1 C7 C6 119.3(2) . . ?
N2 C7 C6 114.56(18) . . ?
O2 C1 N3 127.3(2) . . ?
O2 C1 C2 118.8(2) . . ?
N3 C1 C2 113.85(18) . . ?
N5 C15 N3 119.59(19) . . ?
N5 C15 S1 115.56(17) . . ?
N3 C15 S1 124.84(17) . . ?
C4 C5 C6 118.3(2) . . ?
C4 C5 H5 120.9 . . ?
C6 C5 H5 120.9 . . ?
C17 C16 C21 121.4(2) . . ?
C17 C16 S1 128.93(18) . . ?
C21 C16 S1 109.60(16) . . ?
C19 C20 C21 118.7(2) . . ?
C19 C20 H20 120.6 . . ?
C21 C20 H20 120.6 . . ?
N5 C21 C20 124.7(2) . . ?
N5 C21 C16 115.4(2) . . ?
C20 C21 C16 119.9(2) . . ?
C18 C17 C16 117.8(2) . . ?
C18 C17 H17 121.1 . . ?
C16 C17 H17 121.1 . . ?
C10 C11 C12 121.4(2) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?
C5 C4 C3 120.2(2) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C10 C9 C14 121.2(2) . . ?
C10 C9 S2 128.78(19) . . ?
C14 C9 S2 110.01(16) . . ?
N4 C14 C13 125.2(2) . . ?
N4 C14 C9 114.8(2) . . ?
C13 C14 C9 119.9(2) . . ?
C13 C12 C11 120.8(2) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C12 C13 C14 118.8(2) . . ?
C12 C13 H13 120.6 . . ?
C14 C13 H13 120.6 . . ?
C4 C3 C2 118.2(2) . . ?
C4 C3 H3 120.9 . . ?
C2 C3 H3 120.9 . . ?
C20 C19 C18 120.6(2) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C11 C10 C9 118.0(2) . . ?
C11 C10 H10 121.0 . . ?
C9 C10 H10 121.0 . . ?
C17 C18 C19 121.6(2) . . ?
C17 C18 H18 119.2 . . ?
C19 C18 H18 119.2 . . ?
O4A Mn O4B 26.65(18) . . ?
O4A Mn O3 88.41(8) . . ?
O4B Mn O3 89.26(19) . . ?
O4A Mn O5 86.12(8) . . ?
O4B Mn O5 83.59(19) . . ?
O3 Mn O5 172.56(7) . . ?
O4A Mn N1 164.89(7) . . ?
O4B Mn N1 166.70(19) . . ?
O3 Mn N1 96.12(6) . . ?
O5 Mn N1 90.44(6) . . ?
O4A Mn N3 123.56(8) . . ?
O4B Mn N3 97.01(19) . . ?
O3 Mn N3 87.53(6) . . ?
O5 Mn N3 91.31(6) . . ?
N1 Mn N3 71.17(7) . . ?
O4A Mn N2 93.94(7) . . ?
O4B Mn N2 120.46(19) . . ?
O3 Mn N2 94.09(7) . . ?
O5 Mn N2 91.30(6) . . ?
N1 Mn N2 71.40(6) . . ?
N3 Mn N2 142.49(7) . . ?
C1 N3 C15 120.75(18) . . ?
C1 N3 Mn 119.53(14) . . ?
C15 N3 Mn 119.51(14) . . ?
C6 N1 C2 119.53(19) . . ?
C6 N1 Mn 120.35(14) . . ?
C2 N1 Mn 120.04(14) . . ?
C7 N2 C8 118.38(18) . . ?
C7 N2 Mn 118.02(14) . . ?
C8 N2 Mn 123.52(14) . . ?
C8 N4 C14 111.50(18) . . ?
C15 N5 C21 110.88(18) . . ?
C23 O5 Mn 123.28(15) . . ?
C23 O5 H5A 109(2) . . ?
Mn O5 H5A 114(2) . . ?
C16 S1 C15 88.60(11) . . ?
C9 S2 C8 88.86(10) . . ?

_diffrn_measured_fraction_theta_max 0.978
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 0.978
_refine_diff_density_max         0.407
_refine_diff_density_min         -0.349
_refine_diff_density_rms         0.064
_database_code_depnum_ccdc_archive 'CCDC 1011225'
