# 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_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         Cu(C7H5O4NSCl)2(C10H8N2)
_chemical_formula_sum            'C24 H18 Cl2 Cu N4 O8 S2'
_chemical_formula_weight         688.98

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   12.3032(16)
_cell_length_b                   11.0287(15)
_cell_length_c                   19.618(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.411(2)
_cell_angle_gamma                90.00
_cell_volume                     2661.9(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5022
_cell_measurement_theta_min      2.697
_cell_measurement_theta_max      28.278

_exptl_crystal_description       Block
_exptl_crystal_colour            Blue
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.719
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1396
_exptl_absorpt_coefficient_mu    1.236
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7475
_exptl_absorpt_correction_T_max  0.8363
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(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            8746
_diffrn_reflns_av_R_equivalents  0.0225
_diffrn_reflns_av_sigmaI/netI    0.0268
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.48
_diffrn_reflns_theta_max         28.15
_reflns_number_total             3236
_reflns_number_gt                2968
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0326P)²+2.7279P] 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         3236
_refine_ls_number_parameters     224
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0276
_refine_ls_R_factor_gt           0.0251
_refine_ls_wR_factor_ref         0.0677
_refine_ls_wR_factor_gt          0.0664
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_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
Cu1 Cu 0.5000 0.601394(19) 0.7500 0.01008(7) Uani 1 2 d S . .
Cl1 Cl 0.95738(3) 0.59316(3) 0.421773(18) 0.01930(9) Uani 1 1 d . . .
S1 S 0.76925(3) 0.38793(3) 0.417459(17) 0.01394(9) Uani 1 1 d . . .
O1 O 0.64107(8) 0.60915(8) 0.69927(5) 0.0132(2) Uani 1 1 d . . .
O2 O 0.51707(8) 0.56242(10) 0.62049(5) 0.0191(2) Uani 1 1 d . . .
O3 O 0.76368(9) 0.44318(11) 0.35136(5) 0.0210(2) Uani 1 1 d . . .
O4 O 0.85927(9) 0.30901(10) 0.43429(6) 0.0192(2) Uani 1 1 d . . .
N1 N 0.65985(10) 0.31107(12) 0.42752(7) 0.0174(2) Uani 1 1 d . . .
H1B H 0.6556(17) 0.2680(19) 0.4648(11) 0.029(5) Uiso 1 1 d . . .
H1A H 0.6015(19) 0.347(2) 0.4141(11) 0.035(6) Uiso 1 1 d . . .
N2 N 0.5000 0.78043(14) 0.7500 0.0122(3) Uani 1 2 d S . .
N3 N 0.5000 0.42181(14) 0.7500 0.0117(3) Uani 1 2 d S . .
C1 C 0.69939(12) 0.58985(12) 0.58436(7) 0.0129(3) Uani 1 1 d . . .
C2 C 0.69215(11) 0.50761(13) 0.53046(7) 0.0134(3) Uani 1 1 d . . .
H2 H 0.6347(14) 0.4520(16) 0.5284(9) 0.014(4) Uiso 1 1 d . . .
C3 C 0.77212(11) 0.50494(12) 0.48059(7) 0.0127(3) Uani 1 1 d . . .
C4 C 0.85740(11) 0.58909(13) 0.48377(7) 0.0144(3) Uani 1 1 d . . .
C5 C 0.86446(11) 0.67226(13) 0.53693(7) 0.0155(3) Uani 1 1 d . . .
H5 H 0.9215(16) 0.7291(18) 0.5377(10) 0.024(5) Uiso 1 1 d . . .
C6 C 0.78575(11) 0.67125(13) 0.58769(7) 0.0147(3) Uani 1 1 d . . .
H6 H 0.7927(14) 0.7249(16) 0.6243(9) 0.013(4) Uiso 1 1 d . . .
C7 C 0.61212(11) 0.58727(12) 0.63763(7) 0.0132(3) Uani 1 1 d . . .
C8 C 0.41209(11) 0.84267(12) 0.72859(7) 0.0128(3) Uani 1 1 d . . .
H8 H 0.3524(15) 0.7958(17) 0.7116(9) 0.017(4) Uiso 1 1 d . . .
C9 C 0.40932(11) 0.96841(12) 0.72754(7) 0.0127(3) Uani 1 1 d . . .
H9 H 0.3461(16) 1.0065(18) 0.7100(10) 0.026(5) Uiso 1 1 d . . .
C10 C 0.5000 1.03359(17) 0.7500 0.0110(3) Uani 1 2 d S . .
C11 C 0.5000 0.16857(17) 0.7500 0.0111(3) Uani 1 2 d S . .
C12 C 0.59746(11) 0.23370(12) 0.75186(7) 0.0128(3) Uani 1 1 d . . .
H12 H 0.6674(15) 0.1954(16) 0.7530(9) 0.017(4) Uiso 1 1 d . . .
C13 C 0.59408(11) 0.35932(13) 0.75290(7) 0.0131(3) Uani 1 1 d . . .
H13 H 0.6565(15) 0.4065(15) 0.7543(9) 0.012(4) Uiso 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
Cu1 N2 1.9746(16) . ?
Cu1 N3 1.9806(16) . ?
Cu1 O1 2.0086(10) 2_656 ?
Cu1 O1 2.0086(10) . ?
Cl1 C4 1.7367(14) . ?
S1 O3 1.4340(11) . ?
S1 O4 1.4449(11) . ?
S1 N1 1.6041(13) . ?
S1 C3 1.7888(14) . ?
O1 C7 1.2811(18) . ?
O2 C7 1.2451(18) . ?
N1 H1B 0.87(2) . ?
N1 H1A 0.86(2) . ?
N2 C8 1.3457(16) 2_656 ?
N2 C8 1.3457(16) . ?
N3 C13 1.3479(16) 2_656 ?
N3 C13 1.3479(16) . ?
C1 C6 1.392(2) . ?
C1 C2 1.396(2) . ?
C1 C7 1.5039(19) . ?
C2 C3 1.3928(18) . ?
C2 H2 0.936(18) . ?
C3 C4 1.4018(19) . ?
C4 C5 1.391(2) . ?
C5 C6 1.3939(19) . ?
C5 H5 0.94(2) . ?
C6 H6 0.935(18) . ?
C8 C9 1.3873(19) . ?
C8 H8 0.956(19) . ?
C9 C10 1.3959(16) . ?
C9 H9 0.95(2) . ?
C10 C9 1.3959(16) 2_656 ?
C10 C11 1.489(3) 1_565 ?
C11 C12 1.3980(16) . ?
C11 C12 1.3980(16) 2_656 ?
C11 C10 1.489(3) 1_545 ?
C12 C13 1.3862(19) . ?
C12 H12 0.958(19) . ?
C13 H13 0.928(19) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Cu1 N3 180.000(1) . . ?
N2 Cu1 O1 87.56(3) . 2_656 ?
N3 Cu1 O1 92.44(3) . 2_656 ?
N2 Cu1 O1 87.56(3) . . ?
N3 Cu1 O1 92.44(3) . . ?
O1 Cu1 O1 175.12(5) 2_656 . ?
O3 S1 O4 119.61(7) . . ?
O3 S1 N1 107.52(7) . . ?
O4 S1 N1 107.22(7) . . ?
O3 S1 C3 108.67(7) . . ?
O4 S1 C3 105.37(6) . . ?
N1 S1 C3 107.97(7) . . ?
C7 O1 Cu1 102.96(9) . . ?
S1 N1 H1B 116.4(14) . . ?
S1 N1 H1A 114.7(15) . . ?
H1B N1 H1A 117(2) . . ?
C8 N2 C8 118.67(17) 2_656 . ?
C8 N2 Cu1 120.67(8) 2_656 . ?
C8 N2 Cu1 120.67(8) . . ?
C13 N3 C13 118.50(17) 2_656 . ?
C13 N3 Cu1 120.75(8) 2_656 . ?
C13 N3 Cu1 120.75(8) . . ?
C6 C1 C2 119.94(13) . . ?
C6 C1 C7 121.88(12) . . ?
C2 C1 C7 118.18(13) . . ?
C3 C2 C1 120.29(13) . . ?
C3 C2 H2 119.5(11) . . ?
C1 C2 H2 120.2(11) . . ?
C2 C3 C4 119.15(13) . . ?
C2 C3 S1 119.41(11) . . ?
C4 C3 S1 121.30(10) . . ?
C5 C4 C3 120.84(13) . . ?
C5 C4 Cl1 117.86(11) . . ?
C3 C4 Cl1 121.31(11) . . ?
C4 C5 C6 119.36(13) . . ?
C4 C5 H5 119.6(12) . . ?
C6 C5 H5 121.0(12) . . ?
C1 C6 C5 120.37(13) . . ?
C1 C6 H6 120.6(11) . . ?
C5 C6 H6 119.0(11) . . ?
O2 C7 O1 123.41(13) . . ?
O2 C7 C1 119.36(13) . . ?
O1 C7 C1 117.22(13) . . ?
N2 C8 C9 122.28(13) . . ?
N2 C8 H8 116.5(11) . . ?
C9 C8 H8 121.1(11) . . ?
C8 C9 C10 119.38(13) . . ?
C8 C9 H9 118.0(12) . . ?
C10 C9 H9 122.6(12) . . ?
C9 C10 C9 118.01(17) . 2_656 ?
C9 C10 C11 121.00(9) . 1_565 ?
C9 C10 C11 121.00(9) 2_656 1_565 ?
C12 C11 C12 118.17(17) . 2_656 ?
C12 C11 C10 120.92(9) . 1_545 ?
C12 C11 C10 120.92(9) 2_656 1_545 ?
C13 C12 C11 119.21(13) . . ?
C13 C12 H12 117.9(11) . . ?
C11 C12 H12 122.9(11) . . ?
N3 C13 C12 122.43(13) . . ?
N3 C13 H13 115.2(11) . . ?
C12 C13 H13 122.4(11) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Cu1 O1 C7 -101.72(8) . . . . ?
N3 Cu1 O1 C7 78.28(8) . . . . ?
O1 Cu1 O1 C7 -101.72(8) 2_656 . . . ?
N3 Cu1 N2 C8 -21(100) . . . 2_656 ?
O1 Cu1 N2 C8 128.99(7) 2_656 . . 2_656 ?
O1 Cu1 N2 C8 -51.01(7) . . . 2_656 ?
N3 Cu1 N2 C8 159(100) . . . . ?
O1 Cu1 N2 C8 -51.01(7) 2_656 . . . ?
O1 Cu1 N2 C8 128.99(7) . . . . ?
N2 Cu1 N3 C13 -177(100) . . . 2_656 ?
O1 Cu1 N3 C13 32.54(7) 2_656 . . 2_656 ?
O1 Cu1 N3 C13 -147.46(7) . . . 2_656 ?
N2 Cu1 N3 C13 3(100) . . . . ?
O1 Cu1 N3 C13 -147.46(8) 2_656 . . . ?
O1 Cu1 N3 C13 32.54(7) . . . . ?
C6 C1 C2 C3 1.3(2) . . . . ?
C7 C1 C2 C3 -178.76(12) . . . . ?
C1 C2 C3 C4 -2.6(2) . . . . ?
C1 C2 C3 S1 173.05(11) . . . . ?
O3 S1 C3 C2 122.18(12) . . . . ?
O4 S1 C3 C2 -108.49(12) . . . . ?
N1 S1 C3 C2 5.84(13) . . . . ?
O3 S1 C3 C4 -62.28(13) . . . . ?
O4 S1 C3 C4 67.05(13) . . . . ?
N1 S1 C3 C4 -178.63(11) . . . . ?
C2 C3 C4 C5 1.8(2) . . . . ?
S1 C3 C4 C5 -173.70(11) . . . . ?
C2 C3 C4 Cl1 -178.13(11) . . . . ?
S1 C3 C4 Cl1 6.32(17) . . . . ?
C3 C4 C5 C6 0.2(2) . . . . ?
Cl1 C4 C5 C6 -179.79(11) . . . . ?
C2 C1 C6 C5 0.9(2) . . . . ?
C7 C1 C6 C5 -179.13(13) . . . . ?
C4 C5 C6 C1 -1.6(2) . . . . ?
Cu1 O1 C7 O2 -3.08(15) . . . . ?
Cu1 O1 C7 C1 178.17(9) . . . . ?
C6 C1 C7 O2 145.61(14) . . . . ?
C2 C1 C7 O2 -34.38(19) . . . . ?
C6 C1 C7 O1 -35.59(19) . . . . ?
C2 C1 C7 O1 144.42(13) . . . . ?
C8 N2 C8 C9 0.33(9) 2_656 . . . ?
Cu1 N2 C8 C9 -179.67(9) . . . . ?
N2 C8 C9 C10 -0.65(18) . . . . ?
C8 C9 C10 C9 0.31(8) . . . 2_656 ?
C8 C9 C10 C11 -179.69(8) . . . 1_565 ?
C12 C11 C12 C13 1.03(9) 2_656 . . . ?
C10 C11 C12 C13 -178.97(9) 1_545 . . . ?
C13 N3 C13 C12 1.10(10) 2_656 . . . ?
Cu1 N3 C13 C12 -178.90(10) . . . . ?
C11 C12 C13 N3 -2.17(19) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        28.15
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.416
_refine_diff_density_min         -0.465
_refine_diff_density_rms         0.063
_database_code_depnum_ccdc_archive 'CCDC 973550'
#######################################################################
#
#                 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_2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         CoO2(C7H5O4NSCl)2(C10H8N2)
_chemical_formula_sum            'C24 H18 Cl2 Co N4 O10 S2'
_chemical_formula_weight         716.37

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'
O O 0.0106 0.0060 '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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   5.4158(6)
_cell_length_b                   11.4254(13)
_cell_length_c                   12.5590(14)
_cell_angle_alpha                114.573(2)
_cell_angle_beta                 90.156(2)
_cell_angle_gamma                95.928(2)
_cell_volume                     702.06(14)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3057
_cell_measurement_theta_min      3.280
_cell_measurement_theta_max      28.161

_exptl_crystal_description       Block
_exptl_crystal_colour            Pink
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.694
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             363
_exptl_absorpt_coefficient_mu    1.014
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8229
_exptl_absorpt_correction_T_max  0.8385
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(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            3711
_diffrn_reflns_av_R_equivalents  0.0111
_diffrn_reflns_av_sigmaI/netI    0.0205
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.03
_diffrn_reflns_theta_max         25.00
_reflns_number_total             2420
_reflns_number_gt                2283
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0456P)²+0.5553P] 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         2420
_refine_ls_number_parameters     232
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0272
_refine_ls_wR_factor_ref         0.0749
_refine_ls_wR_factor_gt          0.0737
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.0000 1.0000 0.5000 0.00805(12) Uani 1 2 d S . .
S1 S 0.38590(9) 0.56275(5) -0.17846(4) 0.01678(14) Uani 1 1 d . . .
Cl1 Cl 0.83795(10) 0.78404(5) -0.14130(4) 0.02156(15) Uani 1 1 d . . .
O5 O 0.3317(2) 1.08560(13) 0.59855(12) 0.0133(3) Uani 1 1 d . . .
O1 O -0.0752(3) 0.78575(14) 0.21983(12) 0.0163(3) Uani 1 1 d . . .
O2 O 0.1983(2) 0.94535(13) 0.34435(11) 0.0112(3) Uani 1 1 d . . .
O4 O 0.5864(3) 0.48675(15) -0.18505(14) 0.0237(4) Uani 1 1 d . . .
N2 N 0.0174(3) 0.81407(15) 0.50357(14) 0.0114(3) Uani 1 1 d . . .
C2 C 0.2731(4) 0.7264(2) 0.04455(18) 0.0145(4) Uani 1 1 d . . .
O3 O 0.3495(3) 0.60377(16) -0.27001(13) 0.0242(4) Uani 1 1 d . . .
C6 C 0.4917(4) 0.9379(2) 0.15656(18) 0.0157(4) Uani 1 1 d . . .
C7 C 0.1270(4) 0.85765(19) 0.24342(17) 0.0121(4) Uani 1 1 d . . .
C10 C 0.0040(4) 0.56573(18) 0.50130(16) 0.0108(4) Uani 1 1 d . . .
C4 C 0.6257(4) 0.8043(2) -0.03319(18) 0.0161(4) Uani 1 1 d . . .
C5 C 0.6534(4) 0.9196(2) 0.06718(19) 0.0175(4) Uani 1 1 d . . .
C1 C 0.3023(4) 0.84130(19) 0.14656(17) 0.0133(4) Uani 1 1 d . . .
C3 C 0.4333(4) 0.7071(2) -0.04577(17) 0.0145(4) Uani 1 1 d . . .
N1 N 0.1381(4) 0.4855(2) -0.16099(16) 0.0199(4) Uani 1 1 d . . .
C11 C -0.1763(4) 0.6468(2) 0.55418(18) 0.0158(4) Uani 1 1 d . . .
C9 C 0.1918(4) 0.6138(2) 0.44994(19) 0.0165(4) Uani 1 1 d . . .
C8 C 0.1921(4) 0.7358(2) 0.45287(19) 0.0161(4) Uani 1 1 d . . .
C12 C -0.1632(4) 0.7676(2) 0.55298(18) 0.0157(4) Uani 1 1 d . . .
H6 H 0.503(4) 1.017(2) 0.227(2) 0.015(6) Uiso 1 1 d . . .
H12 H -0.282(5) 0.819(2) 0.587(2) 0.017(6) Uiso 1 1 d . . .
H8 H 0.320(5) 0.767(3) 0.417(2) 0.020(6) Uiso 1 1 d . . .
H11 H -0.306(5) 0.620(3) 0.593(2) 0.027(7) Uiso 1 1 d . . .
H2 H 0.140(5) 0.659(2) 0.035(2) 0.016(6) Uiso 1 1 d . . .
H9 H 0.327(5) 0.568(2) 0.412(2) 0.019(6) Uiso 1 1 d . . .
H5 H 0.775(5) 0.978(3) 0.074(2) 0.018(6) Uiso 1 1 d . . .
H1A H 0.003(6) 0.508(3) -0.178(3) 0.043(9) Uiso 1 1 d . . .
H1B H 0.156(6) 0.413(3) -0.168(3) 0.036(8) Uiso 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 O5 2.0818(14) 2_576 ?
Co1 O5 2.0818(14) . ?
Co1 O2 2.1211(13) . ?
Co1 O2 2.1211(13) 2_576 ?
Co1 N2 2.1550(16) 2_576 ?
Co1 N2 2.1550(16) . ?
S1 O3 1.4305(17) . ?
S1 O4 1.4408(16) . ?
S1 N1 1.5953(19) . ?
S1 C3 1.785(2) . ?
Cl1 C4 1.738(2) . ?
O1 C7 1.254(3) . ?
O2 C7 1.273(2) . ?
N2 C12 1.339(3) . ?
N2 C8 1.344(3) . ?
C2 C3 1.388(3) . ?
C2 C1 1.396(3) . ?
C6 C5 1.385(3) . ?
C6 C1 1.392(3) . ?
C7 C1 1.507(3) . ?
C10 C11 1.389(3) . ?
C10 C9 1.391(3) . ?
C10 C10 1.485(4) 2_566 ?
C4 C5 1.387(3) . ?
C4 C3 1.399(3) . ?
C11 C12 1.382(3) . ?
C9 C8 1.379(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 Co1 O5 180.0 2_576 . ?
O5 Co1 O2 90.38(5) 2_576 . ?
O5 Co1 O2 89.62(5) . . ?
O5 Co1 O2 89.62(5) 2_576 2_576 ?
O5 Co1 O2 90.38(5) . 2_576 ?
O2 Co1 O2 180.000(1) . 2_576 ?
O5 Co1 N2 95.04(6) 2_576 2_576 ?
O5 Co1 N2 84.96(6) . 2_576 ?
O2 Co1 N2 88.33(6) . 2_576 ?
O2 Co1 N2 91.67(6) 2_576 2_576 ?
O5 Co1 N2 84.96(6) 2_576 . ?
O5 Co1 N2 95.04(6) . . ?
O2 Co1 N2 91.67(6) . . ?
O2 Co1 N2 88.33(6) 2_576 . ?
N2 Co1 N2 180.000(1) 2_576 . ?
O3 S1 O4 118.76(10) . . ?
O3 S1 N1 111.14(11) . . ?
O4 S1 N1 107.29(11) . . ?
O3 S1 C3 106.07(10) . . ?
O4 S1 C3 108.10(9) . . ?
N1 S1 C3 104.55(10) . . ?
C7 O2 Co1 127.20(12) . . ?
C12 N2 C8 116.30(17) . . ?
C12 N2 Co1 119.30(13) . . ?
C8 N2 Co1 124.29(13) . . ?
C3 C2 C1 120.56(19) . . ?
C5 C6 C1 120.5(2) . . ?
O1 C7 O2 124.98(18) . . ?
O1 C7 C1 118.72(17) . . ?
O2 C7 C1 116.30(17) . . ?
C11 C10 C9 116.49(18) . . ?
C11 C10 C10 121.9(2) . 2_566 ?
C9 C10 C10 121.6(2) . 2_566 ?
C5 C4 C3 120.58(19) . . ?
C5 C4 Cl1 118.06(17) . . ?
C3 C4 Cl1 121.35(16) . . ?
C6 C5 C4 119.7(2) . . ?
C6 C1 C2 119.46(19) . . ?
C6 C1 C7 121.58(18) . . ?
C2 C1 C7 118.97(18) . . ?
C2 C3 C4 119.17(19) . . ?
C2 C3 S1 120.16(16) . . ?
C4 C3 S1 120.63(15) . . ?
C12 C11 C10 119.85(19) . . ?
C8 C9 C10 120.11(19) . . ?
N2 C8 C9 123.47(19) . . ?
N2 C12 C11 123.77(19) . . ?

_diffrn_measured_fraction_theta_max 0.973
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.973
_refine_diff_density_max         0.703
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.063
_database_code_depnum_ccdc_archive 'CCDC 973551'
#######################################################################
#
#                 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_3

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         MnO2(C7H5O4NSCl)2(C10H8N2)
_chemical_formula_sum            'C24 H18 Cl2 Mn N4 O10 S2'
_chemical_formula_weight         712.38

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'
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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   5.4158(6)
_cell_length_b                   11.4254(13)
_cell_length_c                   12.5590(14)
_cell_angle_alpha                114.573(2)
_cell_angle_beta                 90.156(2)
_cell_angle_gamma                95.928(2)
_cell_volume                     702.06(14)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    1047
_cell_measurement_theta_min      2.998
_cell_measurement_theta_max      20.107

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.685
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             361
_exptl_absorpt_coefficient_mu    0.873
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8729
_exptl_absorpt_correction_T_max  0.8949
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(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            3713
_diffrn_reflns_av_R_equivalents  0.0111
_diffrn_reflns_av_sigmaI/netI    0.0205
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.17
_diffrn_reflns_theta_max         25.00
_reflns_number_total             2421
_reflns_number_gt                2284
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0468P)²+1.4967P] 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         2421
_refine_ls_number_parameters     232
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0346
_refine_ls_wR_factor_ref         0.0924
_refine_ls_wR_factor_gt          0.0910
_refine_ls_goodness_of_fit_ref   1.018
_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
Mn1 Mn 0.0000 1.0000 0.5000 0.00396(15) Uani 1 2 d SU . .
Cl1 Cl 0.83798(13) 0.78406(7) -0.14130(6) 0.02405(19) Uani 1 1 d . . .
S1 S 0.38599(12) 0.56272(7) -0.17848(6) 0.01927(19) Uani 1 1 d . . .
O1 O 0.1983(3) 0.94536(17) 0.34452(15) 0.0134(4) Uani 1 1 d U . .
O2 O -0.0752(3) 0.78592(18) 0.21987(17) 0.0189(4) Uani 1 1 d . . .
O3 O 0.3495(4) 0.6038(2) -0.26995(17) 0.0270(5) Uani 1 1 d . . .
O4 O 0.5863(4) 0.4870(2) -0.18505(19) 0.0265(5) Uani 1 1 d . . .
O5 O 0.3318(3) 1.08542(18) 0.59838(16) 0.0153(4) Uani 1 1 d U . .
N1 N 0.1377(5) 0.4856(3) -0.1612(2) 0.0225(5) Uani 1 1 d . . .
H1A H -0.014(9) 0.503(4) -0.188(4) 0.049(12) Uiso 1 1 d . . .
H1B H 0.149(9) 0.410(5) -0.167(4) 0.062(15) Uiso 1 1 d . . .
N2 N 0.0170(4) 0.8139(2) 0.50347(19) 0.0141(5) Uani 1 1 d . . .
C1 C 0.3023(5) 0.8411(3) 0.1466(2) 0.0155(5) Uani 1 1 d . . .
C2 C 0.2729(5) 0.7265(3) 0.0446(2) 0.0168(6) Uani 1 1 d . . .
H2 H 0.134(6) 0.655(3) 0.038(3) 0.024(8) Uiso 1 1 d . . .
C3 C 0.4334(5) 0.7069(3) -0.0459(2) 0.0169(6) Uani 1 1 d . . .
C4 C 0.6258(5) 0.8043(3) -0.0333(2) 0.0184(6) Uani 1 1 d . . .
C5 C 0.6535(5) 0.9198(3) 0.0673(3) 0.0199(6) Uani 1 1 d . . .
H5 H 0.780(6) 0.982(3) 0.076(3) 0.015(7) Uiso 1 1 d . . .
C6 C 0.4920(5) 0.9378(3) 0.1564(2) 0.0177(6) Uani 1 1 d . . .
H6 H 0.510(6) 1.019(3) 0.228(3) 0.017(8) Uiso 1 1 d . . .
C7 C 0.1267(5) 0.8576(3) 0.2432(2) 0.0146(5) Uani 1 1 d . . .
C8 C 0.1923(5) 0.7358(3) 0.4530(3) 0.0184(6) Uani 1 1 d . . .
H8 H 0.320(6) 0.766(3) 0.416(3) 0.023(8) Uiso 1 1 d . . .
C9 C 0.1919(5) 0.6138(3) 0.4499(3) 0.0192(6) Uani 1 1 d . . .
H9 H 0.331(7) 0.565(3) 0.408(3) 0.024(8) Uiso 1 1 d . . .
C10 C 0.0039(5) 0.5657(2) 0.5012(2) 0.0135(5) Uani 1 1 d . . .
C11 C -0.1767(5) 0.6467(3) 0.5540(2) 0.0183(6) Uani 1 1 d . . .
H11 H -0.312(7) 0.613(3) 0.587(3) 0.026(9) Uiso 1 1 d . . .
C12 C -0.1631(5) 0.7678(3) 0.5530(2) 0.0182(6) Uani 1 1 d . . .
H12 H -0.290(6) 0.822(3) 0.589(3) 0.025(8) Uiso 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
Mn1 O5 2.0812(18) . ?
Mn1 O5 2.0812(18) 2_576 ?
Mn1 O1 2.1193(17) 2_576 ?
Mn1 O1 2.1193(17) . ?
Mn1 N2 2.156(2) . ?
Mn1 N2 2.156(2) 2_576 ?
Cl1 C4 1.737(3) . ?
S1 O3 1.430(2) . ?
S1 O4 1.438(2) . ?
S1 N1 1.596(3) . ?
S1 C3 1.784(3) . ?
O1 C7 1.277(3) . ?
O2 C7 1.252(3) . ?
N2 C12 1.336(4) . ?
N2 C8 1.344(4) . ?
C1 C6 1.394(4) . ?
C1 C2 1.394(4) . ?
C1 C7 1.505(4) . ?
C2 C3 1.390(4) . ?
C3 C4 1.401(4) . ?
C4 C5 1.389(4) . ?
C5 C6 1.383(4) . ?
C8 C9 1.378(4) . ?
C9 C10 1.392(4) . ?
C10 C11 1.390(4) . ?
C10 C10 1.484(5) 2_566 ?
C11 C12 1.383(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Mn1 O5 180.000(1) . 2_576 ?
O5 Mn1 O1 90.45(7) . 2_576 ?
O5 Mn1 O1 89.55(7) 2_576 2_576 ?
O5 Mn1 O1 89.55(7) . . ?
O5 Mn1 O1 90.45(7) 2_576 . ?
O1 Mn1 O1 180.000(1) 2_576 . ?
O5 Mn1 N2 95.07(8) . . ?
O5 Mn1 N2 84.93(8) 2_576 . ?
O1 Mn1 N2 88.34(8) 2_576 . ?
O1 Mn1 N2 91.66(8) . . ?
O5 Mn1 N2 84.93(8) . 2_576 ?
O5 Mn1 N2 95.07(8) 2_576 2_576 ?
O1 Mn1 N2 91.66(8) 2_576 2_576 ?
O1 Mn1 N2 88.34(8) . 2_576 ?
N2 Mn1 N2 180.000(1) . 2_576 ?
O3 S1 O4 118.79(13) . . ?
O3 S1 N1 110.99(14) . . ?
O4 S1 N1 107.46(14) . . ?
O3 S1 C3 106.05(13) . . ?
O4 S1 C3 108.06(13) . . ?
N1 S1 C3 104.55(13) . . ?
C7 O1 Mn1 127.24(17) . . ?
C12 N2 C8 116.4(2) . . ?
C12 N2 Mn1 119.26(18) . . ?
C8 N2 Mn1 124.20(18) . . ?
C6 C1 C2 119.4(3) . . ?
C6 C1 C7 121.6(2) . . ?
C2 C1 C7 119.0(2) . . ?
C3 C2 C1 120.6(3) . . ?
C2 C3 C4 119.1(3) . . ?
C2 C3 S1 120.2(2) . . ?
C4 C3 S1 120.7(2) . . ?
C5 C4 C3 120.6(3) . . ?
C5 C4 Cl1 118.1(2) . . ?
C3 C4 Cl1 121.3(2) . . ?
C6 C5 C4 119.6(3) . . ?
C5 C6 C1 120.7(3) . . ?
O2 C7 O1 124.8(2) . . ?
O2 C7 C1 118.9(2) . . ?
O1 C7 C1 116.3(2) . . ?
N2 C8 C9 123.5(3) . . ?
C8 C9 C10 120.1(3) . . ?
C11 C10 C9 116.5(2) . . ?
C11 C10 C10 121.9(3) . 2_566 ?
C9 C10 C10 121.6(3) . 2_566 ?
C12 C11 C10 119.8(3) . . ?
N2 C12 C11 123.7(3) . . ?

_diffrn_measured_fraction_theta_max 0.973
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.973
_refine_diff_density_max         0.785
_refine_diff_density_min         -0.535
_refine_diff_density_rms         0.079
_database_code_depnum_ccdc_archive 'CCDC 973552'
#######################################################################
#
#                 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_4

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         Ag(C7H5O4NSCl)(C10H8N2)
_chemical_formula_sum            'C17 H13 Ag Cl N3 O4 S'
_chemical_formula_weight         498.68

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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.4679(7)
_cell_length_b                   10.8411(10)
_cell_length_c                   11.3461(11)
_cell_angle_alpha                77.045(2)
_cell_angle_beta                 70.9170(10)
_cell_angle_gamma                76.493(2)
_cell_volume                     833.10(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3107
_cell_measurement_theta_min      2.931
_cell_measurement_theta_max      28.171

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.988
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             496
_exptl_absorpt_coefficient_mu    1.527
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7498
_exptl_absorpt_correction_T_max  0.8033
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(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            5739
_diffrn_reflns_av_R_equivalents  0.0142
_diffrn_reflns_av_sigmaI/netI    0.0288
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.92
_diffrn_reflns_theta_max         28.20
_reflns_number_total             4004
_reflns_number_gt                3551
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0313P)²+0.5938P] 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         4004
_refine_ls_number_parameters     292
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0260
_refine_ls_wR_factor_ref         0.0616
_refine_ls_wR_factor_gt          0.0594
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.017
_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
Ag1 Ag 0.40702(3) 0.442959(18) 0.421869(15) 0.01839(6) Uani 1 1 d . . .
Cl1 Cl 1.55309(8) 0.02138(5) 0.23592(5) 0.01841(12) Uani 1 1 d . . .
S1 S 1.17990(8) 0.02394(5) 0.13719(5) 0.01396(11) Uani 1 1 d . . .
O1 O 0.7308(2) 0.27720(16) 0.62928(15) 0.0177(3) Uani 1 1 d . . .
O2 O 0.6122(2) 0.23122(16) 0.48899(16) 0.0181(3) Uani 1 1 d . . .
O3 O 0.9881(2) 0.01334(18) 0.14583(16) 0.0205(4) Uani 1 1 d . . .
O4 O 1.2779(2) 0.11181(16) 0.03375(15) 0.0194(3) Uani 1 1 d . . .
N1 N 1.3121(3) -0.1160(2) 0.1317(2) 0.0166(4) Uani 1 1 d . . .
H1A H 1.286(5) -0.164(3) 0.193(3) 0.022(8) Uiso 1 1 d . . .
H1B H 1.436(6) -0.115(3) 0.099(3) 0.036(9) Uiso 1 1 d . . .
N2 N 0.5658(3) 0.44600(19) 0.22388(18) 0.0154(4) Uani 1 1 d . . .
N3 N 0.1955(3) 0.42845(18) 0.60501(17) 0.0137(4) Uani 1 1 d . . .
C1 C 0.9462(3) 0.1668(2) 0.4639(2) 0.0125(4) Uani 1 1 d D . .
C2 C 0.9758(3) 0.1205(2) 0.3528(2) 0.0127(4) Uani 1 1 d . . .
H2 H 0.875(4) 0.118(3) 0.325(3) 0.018(7) Uiso 1 1 d . . .
C3 C 1.1604(3) 0.0749(2) 0.2809(2) 0.0135(4) Uani 1 1 d . . .
C4 C 1.3181(3) 0.0739(2) 0.3219(2) 0.0143(4) Uani 1 1 d . . .
C5 C 1.2909(3) 0.1162(2) 0.4346(2) 0.0155(4) Uani 1 1 d . . .
H5 H 1.392(5) 0.113(3) 0.461(3) 0.025(8) Uiso 1 1 d . . .
C6 C 1.1053(3) 0.1625(2) 0.5048(2) 0.0148(4) Uani 1 1 d . . .
H6 H 1.082(4) 0.191(3) 0.586(3) 0.019(7) Uiso 1 1 d . . .
C7 C 0.7458(3) 0.2284(2) 0.5343(2) 0.0136(4) Uani 1 1 d D . .
C8 C 0.5892(3) 0.5533(2) 0.1389(2) 0.0153(4) Uani 1 1 d . . .
H8 H 0.538(5) 0.625(3) 0.165(3) 0.030(9) Uiso 1 1 d . . .
C9 C 0.7051(3) 0.5516(2) 0.0153(2) 0.0147(4) Uani 1 1 d . . .
H9 H 0.721(4) 0.624(3) -0.039(3) 0.019(7) Uiso 1 1 d . . .
C10 C 0.7997(3) 0.4340(2) -0.0243(2) 0.0127(4) Uani 1 1 d . . .
C11 C 0.7683(3) 0.3223(2) 0.0632(2) 0.0153(4) Uani 1 1 d . . .
H11A H 0.8235 0.2420 0.0395 0.018 Uiso 1 1 calc R . .
C12 C 0.6544(3) 0.3323(2) 0.1853(2) 0.0162(4) Uani 1 1 d . . .
H12 H 0.636(5) 0.260(3) 0.247(3) 0.026(8) Uiso 1 1 d . . .
C13 C 0.0457(3) 0.5247(2) 0.6293(2) 0.0146(4) Uani 1 1 d . . .
H13 H 0.040(4) 0.588(3) 0.560(3) 0.022(7) Uiso 1 1 d . . .
C14 C -0.0861(3) 0.5301(2) 0.7470(2) 0.0131(4) Uani 1 1 d . . .
H14 H -0.184(5) 0.600(3) 0.757(3) 0.023(7) Uiso 1 1 d . . .
C15 C -0.0694(3) 0.4291(2) 0.8459(2) 0.0117(4) Uani 1 1 d . . .
C16 C 0.0807(3) 0.3247(2) 0.8187(2) 0.0143(4) Uani 1 1 d . . .
H16 H 0.100(4) 0.252(3) 0.884(3) 0.017(7) Uiso 1 1 d . . .
C17 C 0.2109(3) 0.3295(2) 0.6989(2) 0.0144(4) Uani 1 1 d . . .
H17 H 0.315(4) 0.262(3) 0.683(3) 0.020(7) Uiso 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
Ag1 N3 2.1590(19) . ?
Ag1 N2 2.1672(19) . ?
Ag1 O2 2.5561(17) . ?
Ag1 Ag1 3.1618(4) 2_666 ?
Cl1 C4 1.738(2) . ?
S1 O3 1.4336(17) . ?
S1 O4 1.4432(17) . ?
S1 N1 1.607(2) . ?
S1 C3 1.788(2) . ?
O1 C7 1.266(3) . ?
O2 C7 1.255(3) . ?
N1 H1A 0.77(3) . ?
N1 H1B 0.88(4) . ?
N2 C8 1.340(3) . ?
N2 C12 1.349(3) . ?
N3 C13 1.341(3) . ?
N3 C17 1.345(3) . ?
C1 C2 1.393(3) . ?
C1 C6 1.397(3) . ?
C1 C7 1.521(3) . ?
C2 C3 1.392(3) . ?
C2 H2 0.92(3) . ?
C3 C4 1.397(3) . ?
C4 C5 1.391(3) . ?
C5 C6 1.392(3) . ?
C5 H5 0.89(3) . ?
C6 H6 0.99(3) . ?
C8 C9 1.388(3) . ?
C8 H8 0.85(3) . ?
C9 C10 1.398(3) . ?
C9 H9 0.89(3) . ?
C10 C11 1.396(3) . ?
C10 C15 1.482(3) 1_654 ?
C11 C12 1.382(3) . ?
C11 H11A 0.9300 . ?
C12 H12 0.93(3) . ?
C13 C14 1.380(3) . ?
C13 H13 0.93(3) . ?
C14 C15 1.396(3) . ?
C14 H14 0.92(3) . ?
C15 C16 1.404(3) . ?
C15 C10 1.482(3) 1_456 ?
C16 C17 1.387(3) . ?
C16 H16 0.98(3) . ?
C17 H17 0.94(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
N3 Ag1 N2 166.08(7) . . ?
N3 Ag1 O2 91.40(6) . . ?
N2 Ag1 O2 92.71(6) . . ?
N3 Ag1 Ag1 78.76(5) . 2_666 ?
N2 Ag1 Ag1 114.90(5) . 2_666 ?
O2 Ag1 Ag1 83.82(4) . 2_666 ?
O3 S1 O4 118.48(11) . . ?
O3 S1 N1 108.65(11) . . ?
O4 S1 N1 107.49(11) . . ?
O3 S1 C3 105.26(10) . . ?
O4 S1 C3 107.66(10) . . ?
N1 S1 C3 109.01(11) . . ?
C7 O2 Ag1 121.61(15) . . ?
S1 N1 H1A 114(2) . . ?
S1 N1 H1B 114(2) . . ?
H1A N1 H1B 114(3) . . ?
C8 N2 C12 117.98(19) . . ?
C8 N2 Ag1 124.38(16) . . ?
C12 N2 Ag1 117.56(15) . . ?
C13 N3 C17 117.84(19) . . ?
C13 N3 Ag1 119.05(15) . . ?
C17 N3 Ag1 123.03(15) . . ?
C2 C1 C6 118.7(2) . . ?
C2 C1 C7 120.2(2) . . ?
C6 C1 C7 120.9(2) . . ?
C3 C2 C1 121.0(2) . . ?
C3 C2 H2 117.7(18) . . ?
C1 C2 H2 121.3(18) . . ?
C2 C3 C4 119.4(2) . . ?
C2 C3 S1 116.65(17) . . ?
C4 C3 S1 123.90(17) . . ?
C5 C4 C3 120.4(2) . . ?
C5 C4 Cl1 117.47(18) . . ?
C3 C4 Cl1 122.14(17) . . ?
C4 C5 C6 119.4(2) . . ?
C4 C5 H5 120(2) . . ?
C6 C5 H5 121(2) . . ?
C5 C6 C1 121.1(2) . . ?
C5 C6 H6 120.9(17) . . ?
C1 C6 H6 118.0(17) . . ?
O2 C7 O1 126.1(2) . . ?
O2 C7 C1 116.64(19) . . ?
O1 C7 C1 117.1(2) . . ?
N2 C8 C9 122.6(2) . . ?
N2 C8 H8 117(2) . . ?
C9 C8 H8 120(2) . . ?
C8 C9 C10 119.5(2) . . ?
C8 C9 H9 121.0(19) . . ?
C10 C9 H9 119.5(19) . . ?
C11 C10 C9 117.6(2) . . ?
C11 C10 C15 121.5(2) . 1_654 ?
C9 C10 C15 120.9(2) . 1_654 ?
C12 C11 C10 119.3(2) . . ?
C12 C11 H11A 120.4 . . ?
C10 C11 H11A 120.4 . . ?
N2 C12 C11 122.9(2) . . ?
N2 C12 H12 115.4(19) . . ?
C11 C12 H12 122(2) . . ?
N3 C13 C14 123.2(2) . . ?
N3 C13 H13 113.8(19) . . ?
C14 C13 H13 123.0(19) . . ?
C13 C14 C15 119.4(2) . . ?
C13 C14 H14 118.6(19) . . ?
C15 C14 H14 122.0(19) . . ?
C14 C15 C16 117.4(2) . . ?
C14 C15 C10 121.4(2) . 1_456 ?
C16 C15 C10 121.2(2) . 1_456 ?
C17 C16 C15 119.3(2) . . ?
C17 C16 H16 119.7(17) . . ?
C15 C16 H16 120.8(17) . . ?
N3 C17 C16 122.7(2) . . ?
N3 C17 H17 118.6(18) . . ?
C16 C17 H17 118.7(18) . . ?

_diffrn_measured_fraction_theta_max 0.975
_diffrn_reflns_theta_full        28.20
_diffrn_measured_fraction_theta_full 0.975
_refine_diff_density_max         1.011
_refine_diff_density_min         -0.510
_refine_diff_density_rms         0.087
_database_code_depnum_ccdc_archive 'CCDC 973553'
#######################################################################
#
#                 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_5

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         CdO(C7H4O4NSCl)(C10H8N2)
_chemical_formula_sum            'C17 H12 Cd Cl N3 O5 S'
_chemical_formula_weight         518.21

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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
H H 0.0000 0.0000 '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

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.1145(8)
_cell_length_b                   10.2684(8)
_cell_length_c                   10.8689(9)
_cell_angle_alpha                74.2190(10)
_cell_angle_beta                 68.0850(10)
_cell_angle_gamma                64.2910(10)
_cell_volume                     935.39(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5360
_cell_measurement_theta_min      2.557
_cell_measurement_theta_max      28.250

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.840
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             512
_exptl_absorpt_coefficient_mu    1.457
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8003
_exptl_absorpt_correction_T_max  0.8111
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(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            6334
_diffrn_reflns_av_R_equivalents  0.0164
_diffrn_reflns_av_sigmaI/netI    0.0286
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.04
_diffrn_reflns_theta_max         28.26
_reflns_number_total             4497
_reflns_number_gt                4327
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0388P)²+0.9652P] 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         4497
_refine_ls_number_parameters     297
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0251
_refine_ls_R_factor_gt           0.0241
_refine_ls_wR_factor_ref         0.0679
_refine_ls_wR_factor_gt          0.0673
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_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
Cd1 Cd 0.391294(14) 0.787335(14) 0.856312(13) 0.01395(6) Uani 1 1 d . . .
Cl1 Cl 0.39448(6) 1.45208(6) 0.64958(6) 0.02562(12) Uani 1 1 d . . .
S1 S 0.42965(5) 1.11212(5) 0.78875(5) 0.01601(10) Uani 1 1 d . . .
O1 O -0.28084(17) 1.39804(16) 1.05670(15) 0.0199(3) Uani 1 1 d . . .
O2 O -0.15354(17) 1.18732(16) 0.97434(15) 0.0189(3) Uani 1 1 d . . .
O3 O 0.53906(17) 1.15576(17) 0.80868(16) 0.0219(3) Uani 1 1 d . . .
O4 O 0.46437(18) 1.07977(17) 0.65604(15) 0.0207(3) Uani 1 1 d . . .
O5 O 0.5199(2) 0.66508(19) 1.0174(2) 0.0343(4) Uani 1 1 d . . .
N1 N 0.4005(2) 0.98347(19) 0.89319(18) 0.0193(3) Uani 1 1 d . . .
H1A H 0.3862 0.9892 0.9750 0.023 Uiso 1 1 calc R . .
N2 N 0.6160(2) 0.6713(2) 0.69699(18) 0.0179(3) Uani 1 1 d . . .
N3 N 0.2371(2) 0.87880(19) 0.71304(18) 0.0172(3) Uani 1 1 d . . .
C1 C -0.0255(2) 1.3517(2) 0.9087(2) 0.0168(4) Uani 1 1 d . . .
C2 C 0.1182(2) 1.2392(2) 0.8861(2) 0.0170(4) Uani 1 1 d . . .
H2 H 0.127(3) 1.136(3) 0.926(3) 0.023(7) Uiso 1 1 d . . .
C3 C 0.2515(2) 1.2664(2) 0.8132(2) 0.0162(4) Uani 1 1 d . . .
C4 C 0.2376(2) 1.4099(2) 0.7564(2) 0.0179(4) Uani 1 1 d . . .
C5 C 0.0947(3) 1.5241(2) 0.7827(2) 0.0203(4) Uani 1 1 d . . .
H5 H 0.092(3) 1.618(3) 0.745(3) 0.021(7) Uiso 1 1 d . . .
C6 C -0.0365(2) 1.4948(2) 0.8607(2) 0.0193(4) Uani 1 1 d . . .
H6 H -0.131(3) 1.572(3) 0.876(3) 0.020(7) Uiso 1 1 d . . .
C7 C -0.1630(2) 1.3105(2) 0.9840(2) 0.0166(4) Uani 1 1 d . . .
C8 C 0.6876(2) 0.5259(2) 0.7105(2) 0.0221(4) Uani 1 1 d . . .
H8 H 0.635(4) 0.474(4) 0.776(4) 0.035(8) Uiso 1 1 d . . .
C9 C 0.8359(2) 0.4552(2) 0.6347(2) 0.0222(4) Uani 1 1 d . . .
H9 H 0.881(4) 0.350(4) 0.652(3) 0.033(8) Uiso 1 1 d . . .
C10 C 0.9190(2) 0.5352(2) 0.53937(19) 0.0162(4) Uani 1 1 d . . .
C11 C 0.8413(3) 0.6854(3) 0.5221(3) 0.0317(6) Uani 1 1 d . . .
H11 H 0.884(4) 0.742(4) 0.453(4) 0.043(9) Uiso 1 1 d . . .
C12 C 0.6924(3) 0.7487(3) 0.6012(3) 0.0307(5) Uani 1 1 d . . .
H12 H 0.647(4) 0.848(4) 0.598(4) 0.042(9) Uiso 1 1 d . . .
C13 C 0.2942(2) 0.8465(3) 0.5878(2) 0.0222(4) Uani 1 1 d . . .
H13 H 0.407(3) 0.792(3) 0.560(3) 0.021(7) Uiso 1 1 d . . .
C14 C 0.2059(2) 0.8914(3) 0.5016(2) 0.0241(4) Uani 1 1 d . . .
H14 H 0.257(4) 0.865(4) 0.415(4) 0.034(8) Uiso 1 1 d . . .
C15 C 0.0490(2) 0.9746(2) 0.5450(2) 0.0162(4) Uani 1 1 d . . .
C16 C -0.0106(2) 1.0070(2) 0.6763(2) 0.0202(4) Uani 1 1 d . . .
H16 H -0.116(4) 1.063(4) 0.719(4) 0.038(9) Uiso 1 1 d . . .
C17 C 0.0861(2) 0.9582(2) 0.7557(2) 0.0203(4) Uani 1 1 d . . .
H17 H 0.043(4) 0.984(4) 0.835(4) 0.032(8) Uiso 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
Cd1 N1 2.2034(18) . ?
Cd1 N2 2.3278(17) . ?
Cd1 O5 2.3283(17) . ?
Cd1 N3 2.3419(17) . ?
Cd1 O2 2.3774(14) 2_577 ?
Cd1 O1 2.4173(15) 2_577 ?
Cd1 C7 2.725(2) 2_577 ?
Cl1 C4 1.733(2) . ?
S1 O4 1.4476(16) . ?
S1 O3 1.4610(16) . ?
S1 N1 1.5470(18) . ?
S1 C3 1.795(2) . ?
O1 C7 1.267(3) . ?
O1 Cd1 2.4173(15) 2_577 ?
O2 C7 1.257(3) . ?
O2 Cd1 2.3774(14) 2_577 ?
N1 H1A 0.8600 . ?
N2 C12 1.340(3) . ?
N2 C8 1.341(3) . ?
N3 C13 1.338(3) . ?
N3 C17 1.345(3) . ?
C1 C6 1.388(3) . ?
C1 C2 1.392(3) . ?
C1 C7 1.503(3) . ?
C2 C3 1.391(3) . ?
C2 H2 1.00(3) . ?
C3 C4 1.400(3) . ?
C4 C5 1.396(3) . ?
C5 C6 1.393(3) . ?
C5 H5 0.94(3) . ?
C6 H6 0.93(3) . ?
C7 Cd1 2.725(2) 2_577 ?
C8 C9 1.383(3) . ?
C8 H8 0.91(4) . ?
C9 C10 1.394(3) . ?
C9 H9 0.97(3) . ?
C10 C11 1.390(3) . ?
C10 C10 1.484(4) 2_766 ?
C11 C12 1.385(3) . ?
C11 H11 0.92(4) . ?
C12 H12 0.91(4) . ?
C13 C14 1.385(3) . ?
C13 H13 0.99(3) . ?
C14 C15 1.398(3) . ?
C14 H14 0.94(4) . ?
C15 C16 1.398(3) . ?
C15 C15 1.486(4) 2_576 ?
C16 C17 1.386(3) . ?
C16 H16 0.96(4) . ?
C17 H17 0.86(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cd1 N2 109.87(7) . . ?
N1 Cd1 O5 84.88(7) . . ?
N2 Cd1 O5 88.11(7) . . ?
N1 Cd1 N3 103.90(6) . . ?
N2 Cd1 N3 95.11(6) . . ?
O5 Cd1 N3 168.89(7) . . ?
N1 Cd1 O2 93.41(6) . 2_577 ?
N2 Cd1 O2 156.29(6) . 2_577 ?
O5 Cd1 O2 89.57(7) . 2_577 ?
N3 Cd1 O2 83.21(6) . 2_577 ?
N1 Cd1 O1 146.38(6) . 2_577 ?
N2 Cd1 O1 101.21(6) . 2_577 ?
O5 Cd1 O1 83.62(7) . 2_577 ?
N3 Cd1 O1 85.33(6) . 2_577 ?
O2 Cd1 O1 55.09(5) 2_577 2_577 ?
N1 Cd1 C7 120.46(6) . 2_577 ?
N2 Cd1 C7 128.84(6) . 2_577 ?
O5 Cd1 C7 87.73(7) . 2_577 ?
N3 Cd1 C7 81.96(6) . 2_577 ?
O2 Cd1 C7 27.45(6) 2_577 2_577 ?
O1 Cd1 C7 27.72(6) 2_577 2_577 ?
O4 S1 O3 115.99(9) . . ?
O4 S1 N1 109.23(10) . . ?
O3 S1 N1 112.32(10) . . ?
O4 S1 C3 105.22(9) . . ?
O3 S1 C3 106.07(9) . . ?
N1 S1 C3 107.38(10) . . ?
C7 O1 Cd1 89.78(12) . 2_577 ?
C7 O2 Cd1 91.86(12) . 2_577 ?
S1 N1 Cd1 127.41(11) . . ?
S1 N1 H1A 116.3 . . ?
Cd1 N1 H1A 116.3 . . ?
C12 N2 C8 117.01(18) . . ?
C12 N2 Cd1 120.36(15) . . ?
C8 N2 Cd1 121.62(14) . . ?
C13 N3 C17 117.36(18) . . ?
C13 N3 Cd1 121.08(14) . . ?
C17 N3 Cd1 121.45(14) . . ?
C6 C1 C2 119.71(19) . . ?
C6 C1 C7 122.96(18) . . ?
C2 C1 C7 117.33(18) . . ?
C3 C2 C1 121.36(19) . . ?
C3 C2 H2 118.8(17) . . ?
C1 C2 H2 119.8(17) . . ?
C2 C3 C4 118.28(18) . . ?
C2 C3 S1 117.25(15) . . ?
C4 C3 S1 124.32(15) . . ?
C5 C4 C3 120.63(18) . . ?
C5 C4 Cl1 117.61(16) . . ?
C3 C4 Cl1 121.75(16) . . ?
C6 C5 C4 119.88(19) . . ?
C6 C5 H5 122.9(18) . . ?
C4 C5 H5 117.2(18) . . ?
C1 C6 C5 119.85(19) . . ?
C1 C6 H6 121.3(18) . . ?
C5 C6 H6 118.8(18) . . ?
O2 C7 O1 122.90(19) . . ?
O2 C7 C1 117.63(18) . . ?
O1 C7 C1 119.43(19) . . ?
O2 C7 Cd1 60.69(10) . 2_577 ?
O1 C7 Cd1 62.50(11) . 2_577 ?
C1 C7 Cd1 172.42(14) . 2_577 ?
N2 C8 C9 123.2(2) . . ?
N2 C8 H8 117(2) . . ?
C9 C8 H8 120(2) . . ?
C8 C9 C10 120.2(2) . . ?
C8 C9 H9 119(2) . . ?
C10 C9 H9 121(2) . . ?
C11 C10 C9 116.05(18) . . ?
C11 C10 C10 121.8(2) . 2_766 ?
C9 C10 C10 122.1(2) . 2_766 ?
C12 C11 C10 120.5(2) . . ?
C12 C11 H11 119(2) . . ?
C10 C11 H11 120(2) . . ?
N2 C12 C11 122.9(2) . . ?
N2 C12 H12 116(2) . . ?
C11 C12 H12 120(2) . . ?
N3 C13 C14 123.2(2) . . ?
N3 C13 H13 114.0(17) . . ?
C14 C13 H13 122.7(17) . . ?
C13 C14 C15 119.7(2) . . ?
C13 C14 H14 117(2) . . ?
C15 C14 H14 123(2) . . ?
C16 C15 C14 116.90(18) . . ?
C16 C15 C15 121.9(2) . 2_576 ?
C14 C15 C15 121.2(2) . 2_576 ?
C17 C16 C15 119.62(19) . . ?
C17 C16 H16 115(2) . . ?
C15 C16 H16 126(2) . . ?
N3 C17 C16 123.1(2) . . ?
N3 C17 H17 122(2) . . ?
C16 C17 H17 115(2) . . ?

_diffrn_measured_fraction_theta_max 0.970
_diffrn_reflns_theta_full        28.26
_diffrn_measured_fraction_theta_full 0.970
_refine_diff_density_max         1.112
_refine_diff_density_min         -0.754
_refine_diff_density_rms         0.100
_database_code_depnum_ccdc_archive 'CCDC 973554'
#######################################################################
#
#                 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_6

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ZnO(C7H4O4NSCl)2(C10H8N2)
_chemical_formula_sum            'C34 H24 Cl2 N6 O9 S2 Zn2'
_chemical_formula_weight         926.35

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'
Cl Cl 0.1484 0.1585 '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

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                   15.746(4)
_cell_length_b                   10.962(3)
_cell_length_c                   22.411(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.335(4)
_cell_angle_gamma                90.00
_cell_volume                     3650.1(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4092
_cell_measurement_theta_min      2.671
_cell_measurement_theta_max      27.397

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.686
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1872
_exptl_absorpt_coefficient_mu    1.639
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5601
_exptl_absorpt_correction_T_max  0.7352
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(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            11391
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_sigmaI/netI    0.0309
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.31
_diffrn_reflns_theta_max         27.42
_reflns_number_total             4137
_reflns_number_gt                3410
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0390P)²+4.1693P] 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         4137
_refine_ls_number_parameters     253
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0310
_refine_ls_wR_factor_ref         0.0824
_refine_ls_wR_factor_gt          0.0769
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn -0.157782(16) -0.09543(2) -0.153472(12) 0.03226(9) Uani 1 1 d . . .
Cl1 Cl 0.17216(4) 0.23295(7) -0.07497(3) 0.05210(18) Uani 1 1 d . . .
S1 S 0.01721(4) 0.03444(5) -0.14806(3) 0.03353(13) Uani 1 1 d . . .
O1 O -0.20044(14) 0.51775(18) -0.25280(11) 0.0673(6) Uani 1 1 d . . .
O2 O -0.23308(11) 0.33050(16) -0.29014(8) 0.0444(4) Uani 1 1 d . . .
O3 O 0.09518(11) -0.00047(18) -0.16466(9) 0.0494(4) Uani 1 1 d . . .
O4 O 0.02369(11) 0.01920(16) -0.08244(7) 0.0427(4) Uani 1 1 d . . .
N1 N -0.07098(13) -0.02848(18) -0.18967(9) 0.0377(4) Uani 1 1 d . . .
H1A H -0.0818 -0.0339 -0.2298 0.045 Uiso 1 1 d R . .
N2 N -0.19383(12) 0.03142(17) -0.09770(9) 0.0342(4) Uani 1 1 d . . .
N3 N -0.10314(12) -0.24207(16) -0.09228(9) 0.0335(4) Uani 1 1 d . . .
C1 C -0.09099(15) 0.3637(2) -0.21218(10) 0.0356(5) Uani 1 1 d . . .
C2 C -0.02378(16) 0.4449(2) -0.18086(11) 0.0410(5) Uani 1 1 d . . .
H2 H -0.0333 0.5283 -0.1875 0.049 Uiso 1 1 calc R . .
C3 C 0.05753(16) 0.4030(2) -0.13974(12) 0.0406(5) Uani 1 1 d . . .
H3 H 0.1029 0.4577 -0.1192 0.049 Uiso 1 1 calc R . .
C4 C 0.07051(14) 0.2791(2) -0.12964(10) 0.0350(5) Uani 1 1 d . . .
C5 C 0.00440(14) 0.1949(2) -0.16152(10) 0.0313(5) Uani 1 1 d . . .
C6 C -0.07621(14) 0.2396(2) -0.20316(10) 0.0327(5) Uani 1 1 d . . .
H6 H -0.1208 0.1851 -0.2253 0.039 Uiso 1 1 calc R . .
C7 C -0.18080(17) 0.4097(2) -0.25447(12) 0.0407(5) Uani 1 1 d . . .
C8 C -0.18295(17) 0.0083(2) -0.03724(11) 0.0419(6) Uani 1 1 d . . .
H8 H -0.1598 -0.0672 -0.0207 0.050 Uiso 1 1 calc R . .
C9 C -0.20442(17) 0.0908(2) 0.00219(12) 0.0427(6) Uani 1 1 d . . .
H9 H -0.1955 0.0703 0.0441 0.051 Uiso 1 1 calc R . .
C10 C -0.23922(14) 0.2038(2) -0.02072(11) 0.0337(5) Uani 1 1 d . . .
C11 C -0.2520(2) 0.2268(2) -0.08427(13) 0.0474(6) Uani 1 1 d . . .
H11 H -0.2763 0.3009 -0.1022 0.057 Uiso 1 1 calc R . .
C12 C -0.2288(2) 0.1401(2) -0.12057(12) 0.0460(6) Uani 1 1 d . . .
H12 H -0.2377 0.1577 -0.1628 0.055 Uiso 1 1 calc R . .
C13 C -0.13782(17) -0.3536(2) -0.10624(11) 0.0399(5) Uani 1 1 d . . .
H13 H -0.1896 -0.3633 -0.1411 0.048 Uiso 1 1 calc R . .
C14 C -0.09995(18) -0.4552(2) -0.07099(12) 0.0430(6) Uani 1 1 d . . .
H14 H -0.1269 -0.5311 -0.0823 0.052 Uiso 1 1 calc R . .
C15 C -0.02231(14) -0.44569(19) -0.01895(10) 0.0298(4) Uani 1 1 d . . .
C16 C 0.01068(17) -0.3286(2) -0.00332(13) 0.0482(7) Uani 1 1 d . . .
H16 H 0.0609 -0.3159 0.0324 0.058 Uiso 1 1 calc R . .
C17 C -0.03040(17) -0.2306(2) -0.04025(13) 0.0473(6) Uani 1 1 d . . .
H17 H -0.0067 -0.1532 -0.0286 0.057 Uiso 1 1 calc R . .
O1W O -0.4188(11) 0.2203(8) -0.2257(9) 0.361(14) Uani 0.50 1 d P . .


_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 O2 1.9421(16) 4_444 ?
Zn1 N1 1.949(2) . ?
Zn1 N2 2.071(2) . ?
Zn1 N3 2.1033(18) . ?
Cl1 C4 1.738(2) . ?
S1 O3 1.4473(18) . ?
S1 O4 1.4499(17) . ?
S1 N1 1.554(2) . ?
S1 C5 1.785(2) . ?
O1 C7 1.228(3) . ?
O2 C7 1.279(3) . ?
O2 Zn1 1.9421(16) 4_454 ?
N1 H1A 0.8600 . ?
N2 C8 1.333(3) . ?
N2 C12 1.341(3) . ?
N3 C13 1.333(3) . ?
N3 C17 1.343(3) . ?
C1 C6 1.384(3) . ?
C1 C2 1.383(3) . ?
C1 C7 1.505(3) . ?
C2 C3 1.385(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.381(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.397(3) . ?
C5 C6 1.392(3) . ?
C6 H6 0.9300 . ?
C8 C9 1.383(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.383(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.394(3) . ?
C10 C10 1.487(5) 7_455 ?
C11 C12 1.377(4) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.382(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.386(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.386(3) . ?
C15 C15 1.496(4) 5_545 ?
C16 C17 1.379(3) . ?
C16 H16 0.9300 . ?
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
O2 Zn1 N1 118.55(8) 4_444 . ?
O2 Zn1 N2 108.25(8) 4_444 . ?
N1 Zn1 N2 111.63(8) . . ?
O2 Zn1 N3 100.81(7) 4_444 . ?
N1 Zn1 N3 111.54(8) . . ?
N2 Zn1 N3 104.74(8) . . ?
O3 S1 O4 116.72(11) . . ?
O3 S1 N1 113.20(11) . . ?
O4 S1 N1 107.83(10) . . ?
O3 S1 C5 105.97(11) . . ?
O4 S1 C5 104.54(10) . . ?
N1 S1 C5 107.90(10) . . ?
C7 O2 Zn1 111.76(15) . 4_454 ?
S1 N1 Zn1 121.85(12) . . ?
S1 N1 H1A 119.1 . . ?
Zn1 N1 H1A 119.1 . . ?
C8 N2 C12 117.1(2) . . ?
C8 N2 Zn1 121.14(16) . . ?
C12 N2 Zn1 121.72(16) . . ?
C13 N3 C17 117.05(19) . . ?
C13 N3 Zn1 120.03(15) . . ?
C17 N3 Zn1 122.83(15) . . ?
C6 C1 C2 119.7(2) . . ?
C6 C1 C7 119.9(2) . . ?
C2 C1 C7 120.4(2) . . ?
C1 C2 C3 120.5(2) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
C4 C3 C2 119.3(2) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C3 C4 C5 121.4(2) . . ?
C3 C4 Cl1 116.96(18) . . ?
C5 C4 Cl1 121.66(18) . . ?
C6 C5 C4 118.0(2) . . ?
C6 C5 S1 119.14(17) . . ?
C4 C5 S1 122.74(17) . . ?
C1 C6 C5 121.1(2) . . ?
C1 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
O1 C7 O2 123.9(2) . . ?
O1 C7 C1 119.9(2) . . ?
O2 C7 C1 116.3(2) . . ?
N2 C8 C9 123.3(2) . . ?
N2 C8 H8 118.4 . . ?
C9 C8 H8 118.4 . . ?
C10 C9 C8 120.0(2) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C10 C11 116.6(2) . . ?
C9 C10 C10 121.5(3) . 7_455 ?
C11 C10 C10 121.9(3) . 7_455 ?
C12 C11 C10 120.1(2) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
N2 C12 C11 122.9(2) . . ?
N2 C12 H12 118.6 . . ?
C11 C12 H12 118.6 . . ?
N3 C13 C14 122.7(2) . . ?
N3 C13 H13 118.7 . . ?
C14 C13 H13 118.7 . . ?
C13 C14 C15 120.9(2) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 H14 119.5 . . ?
C16 C15 C14 115.8(2) . . ?
C16 C15 C15 121.9(2) . 5_545 ?
C14 C15 C15 122.4(3) . 5_545 ?
C17 C16 C15 120.5(2) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
N3 C17 C16 123.0(2) . . ?
N3 C17 H17 118.5 . . ?
C16 C17 H17 118.5 . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        27.42
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.538
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.059



_database_code_depnum_ccdc_archive 'CCDC 973555'
