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

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#
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#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
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data_2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C35 H20 F6 N4 O4 S Zn'
_chemical_formula_sum            'C35 H20 F6 N4 O4 S Zn'
_chemical_formula_weight         771.98

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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   11.237(4)
_cell_length_b                   13.991(5)
_cell_length_c                   14.575(5)
_cell_angle_alpha                85.563(8)
_cell_angle_beta                 89.011(8)
_cell_angle_gamma                67.178(7)
_cell_volume                     2105.5(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    844
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      17.61

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             780
_exptl_absorpt_coefficient_mu    0.696
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8184
_exptl_absorpt_correction_T_max  0.8850
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11352
_diffrn_reflns_av_R_equivalents  0.0581
_diffrn_reflns_av_sigmaI/netI    0.1416
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.58
_diffrn_reflns_theta_max         25.05
_reflns_number_total             7324
_reflns_number_gt                3551
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    '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)+(0.1100P)²+0.0200P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7324
_refine_ls_number_parameters     460
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1363
_refine_ls_R_factor_gt           0.0758
_refine_ls_wR_factor_ref         0.2379
_refine_ls_wR_factor_gt          0.2168
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_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 0.4124(8) 0.2419(6) 0.3705(5) 0.0418(19) Uani 1 1 d . . .
C2 C 0.3481(8) 0.2228(6) 0.2871(5) 0.044(2) Uani 1 1 d . . .
C3 C 0.3101(8) 0.3021(6) 0.2094(5) 0.046(2) Uani 1 1 d . . .
H3 H 0.3287 0.3612 0.2101 0.056 Uiso 1 1 calc R . .
C4 C 0.2468(8) 0.2876(6) 0.1359(5) 0.047(2) Uani 1 1 d . . .
H4 H 0.2209 0.3382 0.0870 0.056 Uiso 1 1 calc R . .
C5 C 0.2203(7) 0.1989(6) 0.1325(5) 0.0410(18) Uani 1 1 d . . .
C6 C 0.2570(10) 0.1238(8) 0.2080(6) 0.068(3) Uani 1 1 d . . .
H6 H 0.2363 0.0656 0.2078 0.081 Uiso 1 1 calc R . .
C7 C 0.3232(9) 0.1358(6) 0.2820(6) 0.058(2) Uani 1 1 d . . .
H7 H 0.3513 0.0833 0.3294 0.070 Uiso 1 1 calc R . .
C8 C 0.1452(8) 0.1897(7) 0.0450(5) 0.046(2) Uani 1 1 d . . .
C9 C 0.1187(11) 0.0933(10) 0.0487(6) 0.069(3) Uani 1 1 d . . .
C10 C 0.0096(11) 0.2818(11) 0.0443(7) 0.083(3) Uani 1 1 d . . .
C11 C 0.2265(7) 0.1902(6) -0.0402(5) 0.0397(18) Uani 1 1 d . . .
C12 C 0.1722(8) 0.2318(7) -0.1260(6) 0.062(2) Uani 1 1 d . . .
H12 H 0.0828 0.2631 -0.1323 0.074 Uiso 1 1 calc R . .
C13 C 0.2475(8) 0.2280(7) -0.2026(6) 0.061(3) Uani 1 1 d . . .
H13 H 0.2088 0.2569 -0.2596 0.074 Uiso 1 1 calc R . .
C14 C 0.3823(8) 0.1805(6) -0.1944(5) 0.0436(19) Uani 1 1 d . . .
C15 C 0.4354(8) 0.1389(6) -0.1095(5) 0.052(2) Uani 1 1 d . . .
H15 H 0.5247 0.1068 -0.1030 0.063 Uiso 1 1 calc R . .
C16 C 0.3594(8) 0.1434(6) -0.0334(5) 0.049(2) Uani 1 1 d . . .
H16 H 0.3983 0.1145 0.0235 0.059 Uiso 1 1 calc R . .
C17 C 0.4677(9) 0.1756(6) -0.2797(6) 0.051(2) Uani 1 1 d . . .
C18 C 0.5711(7) 0.3807(6) 0.5999(5) 0.0434(19) Uani 1 1 d . . .
H18 H 0.5165 0.3912 0.6502 0.052 Uiso 1 1 calc R . .
C19 C 0.6347(7) 0.4420(6) 0.5736(5) 0.046(2) Uani 1 1 d . . .
H19 H 0.6339 0.4997 0.6017 0.055 Uiso 1 1 calc R . .
C20 C 0.6753(8) 0.3152(5) 0.4817(5) 0.0430(19) Uani 1 1 d . . .
H20 H 0.7086 0.2718 0.4342 0.052 Uiso 1 1 calc R . .
C21 C 0.7911(7) 0.4323(5) 0.4423(5) 0.0380(18) Uani 1 1 d . . .
C22 C 0.8758(8) 0.3661(6) 0.3795(5) 0.045(2) Uani 1 1 d . . .
H22 H 0.8694 0.3033 0.3696 0.054 Uiso 1 1 calc R . .
C23 C 0.9671(8) 0.3932(6) 0.3329(5) 0.052(2) Uani 1 1 d . . .
H23 H 1.0222 0.3490 0.2921 0.062 Uiso 1 1 calc R . .
C24 C 0.9763(7) 0.4880(6) 0.3474(5) 0.0420(18) Uani 1 1 d . . .
C25 C 0.8911(7) 0.5543(5) 0.4079(5) 0.0326(16) Uani 1 1 d . . .
C26 C 0.7975(7) 0.5295(5) 0.4563(5) 0.0363(17) Uani 1 1 d . . .
H26 H 0.7416 0.5747 0.4960 0.044 Uiso 1 1 calc R . .
C27 C 0.9215(7) 0.6502(5) 0.4128(5) 0.0356(17) Uani 1 1 d . . .
C28 C 1.0253(7) 0.6437(5) 0.3564(5) 0.0373(17) Uani 1 1 d . . .
C29 C 1.0708(8) 0.7250(6) 0.3520(6) 0.059(2) Uani 1 1 d . . .
H29 H 1.1421 0.7218 0.3170 0.071 Uiso 1 1 calc R . .
C30 C 1.0040(9) 0.8103(6) 0.4027(7) 0.063(3) Uani 1 1 d . . .
H30 H 1.0288 0.8666 0.3980 0.076 Uiso 1 1 calc R . .
C31 C 0.9025(8) 0.8145(6) 0.4594(6) 0.045(2) Uani 1 1 d . . .
C32 C 0.8593(7) 0.7349(5) 0.4664(5) 0.0361(17) Uani 1 1 d . . .
H32 H 0.7917 0.7368 0.5050 0.043 Uiso 1 1 calc R . .
C33 C 0.8953(8) 0.9394(6) 0.5769(6) 0.049(2) Uani 1 1 d . . .
H33 H 0.9781 0.9064 0.6020 0.059 Uiso 1 1 calc R . .
C34 C 0.8023(8) 1.0310(6) 0.6005(6) 0.053(2) Uani 1 1 d . . .
H34 H 0.8110 1.0719 0.6452 0.063 Uiso 1 1 calc R . .
C35 C 0.7180(8) 0.9753(6) 0.4915(5) 0.0407(18) Uani 1 1 d . . .
H35 H 0.6609 0.9696 0.4489 0.049 Uiso 1 1 calc R . .
F1 F 0.0651(6) 0.0806(5) -0.0288(3) 0.092(2) Uani 1 1 d . . .
F2 F 0.2283(7) 0.0064(5) 0.0614(4) 0.0790(17) Uani 1 1 d . . .
F3 F 0.0414(7) 0.0844(6) 0.1192(4) 0.107(2) Uani 1 1 d . . .
F4 F -0.0460(6) 0.2966(5) 0.1240(4) 0.103(2) Uani 1 1 d . . .
F5 F 0.0216(6) 0.3742(5) 0.0146(4) 0.097(2) Uani 1 1 d . . .
F6 F -0.0741(5) 0.2747(6) -0.0167(4) 0.103(2) Uani 1 1 d . . .
N1 N 0.5960(6) 0.3012(4) 0.5441(4) 0.0387(15) Uani 1 1 d . . .
N2 N 0.7032(6) 0.3999(4) 0.4940(4) 0.0394(15) Uani 1 1 d . . .
N3 N 0.6910(6) 1.0532(5) 0.5457(4) 0.0450(16) Uani 1 1 d . . .
N4 N 0.8406(6) 0.9054(4) 0.5070(4) 0.0420(15) Uani 1 1 d . . .
O1 O 0.4489(6) 0.1707(4) 0.4319(4) 0.0556(16) Uani 1 1 d . . .
O2 O 0.4227(8) 0.3272(5) 0.3728(5) 0.090(3) Uani 1 1 d . . .
O3 O 0.4115(5) 0.1944(4) -0.3583(3) 0.0516(14) Uani 1 1 d . . .
O4 O 0.5842(6) 0.1586(5) -0.2663(4) 0.0674(17) Uani 1 1 d . . .
S1 S 1.0862(2) 0.53441(15) 0.29703(14) 0.0494(6) Uani 1 1 d . . .
Zn1 Zn 0.53223(9) 0.18694(6) 0.54347(6) 0.0352(3) 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 O1 1.233(8) . ?
C1 O2 1.245(9) . ?
C1 C2 1.517(10) . ?
C2 C7 1.358(10) . ?
C2 C3 1.467(10) . ?
C3 C4 1.366(10) . ?
C3 H3 0.9300 . ?
C4 C5 1.387(10) . ?
C4 H4 0.9300 . ?
C5 C6 1.409(11) . ?
C5 C8 1.583(10) . ?
C6 C7 1.378(11) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.486(12) . ?
C8 C11 1.529(10) . ?
C8 C10 1.568(14) . ?
C9 F1 1.343(9) . ?
C9 F2 1.357(12) . ?
C9 F3 1.364(11) . ?
C10 F4 1.301(11) . ?
C10 F6 1.342(11) . ?
C10 F5 1.385(12) . ?
C11 C16 1.381(10) . ?
C11 C12 1.384(10) . ?
C12 C13 1.382(11) . ?
C12 H12 0.9300 . ?
C13 C14 1.401(11) . ?
C13 H13 0.9300 . ?
C14 C15 1.368(10) . ?
C14 C17 1.546(11) . ?
C15 C16 1.379(11) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 O4 1.253(10) . ?
C17 O3 1.277(9) . ?
C18 C19 1.344(10) . ?
C18 N1 1.367(9) . ?
C18 H18 0.9300 . ?
C19 N2 1.418(9) . ?
C19 H19 0.9300 . ?
C20 N1 1.319(9) . ?
C20 N2 1.363(8) . ?
C20 H20 0.9300 . ?
C21 C26 1.419(9) . ?
C21 N2 1.420(9) . ?
C21 C22 1.422(11) . ?
C22 C23 1.377(11) . ?
C22 H22 0.9300 . ?
C23 C24 1.402(10) . ?
C23 H23 0.9300 . ?
C24 C25 1.402(10) . ?
C24 S1 1.732(8) . ?
C25 C26 1.395(10) . ?
C25 C27 1.514(9) . ?
C26 H26 0.9300 . ?
C27 C28 1.392(10) . ?
C27 C32 1.409(10) . ?
C28 C29 1.413(10) . ?
C28 S1 1.712(7) . ?
C29 C30 1.399(12) . ?
C29 H29 0.9300 . ?
C30 C31 1.382(12) . ?
C30 H30 0.9300 . ?
C31 C32 1.374(9) . ?
C31 N4 1.420(10) . ?
C32 H32 0.9300 . ?
C33 C34 1.367(11) . ?
C33 N4 1.402(9) . ?
C33 H33 0.9300 . ?
C34 N3 1.412(9) . ?
C34 H34 0.9300 . ?
C35 N3 1.332(9) . ?
C35 N4 1.355(10) . ?
C35 H35 0.9300 . ?
N1 Zn1 1.990(5) . ?
N3 Zn1 2.022(7) 1_565 ?
O1 Zn1 1.962(5) . ?
O3 Zn1 1.936(5) 1_554 ?
Zn1 O3 1.936(5) 1_556 ?
Zn1 N3 2.022(7) 1_545 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 O2 125.2(7) . . ?
O1 C1 C2 116.2(7) . . ?
O2 C1 C2 118.6(7) . . ?
C7 C2 C3 118.8(7) . . ?
C7 C2 C1 122.6(7) . . ?
C3 C2 C1 118.6(7) . . ?
C4 C3 C2 118.9(7) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.6 . . ?
C3 C4 C5 121.5(7) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 H4 119.2 . . ?
C4 C5 C6 118.9(7) . . ?
C4 C5 C8 117.8(7) . . ?
C6 C5 C8 123.2(7) . . ?
C7 C6 C5 120.6(7) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C2 C7 C6 121.2(8) . . ?
C2 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
C9 C8 C11 107.7(7) . . ?
C9 C8 C10 105.8(8) . . ?
C11 C8 C10 114.9(7) . . ?
C9 C8 C5 113.9(7) . . ?
C11 C8 C5 108.6(6) . . ?
C10 C8 C5 106.2(7) . . ?
F1 C9 F2 104.5(8) . . ?
F1 C9 F3 106.6(7) . . ?
F2 C9 F3 104.3(9) . . ?
F1 C9 C8 114.1(8) . . ?
F2 C9 C8 112.0(7) . . ?
F3 C9 C8 114.4(8) . . ?
F4 C10 F6 108.3(9) . . ?
F4 C10 F5 106.2(10) . . ?
F6 C10 F5 103.3(9) . . ?
F4 C10 C8 114.8(9) . . ?
F6 C10 C8 113.4(9) . . ?
F5 C10 C8 109.8(8) . . ?
C16 C11 C12 117.7(7) . . ?
C16 C11 C8 119.6(6) . . ?
C12 C11 C8 122.6(7) . . ?
C13 C12 C11 121.6(8) . . ?
C13 C12 H12 119.2 . . ?
C11 C12 H12 119.2 . . ?
C12 C13 C14 119.9(8) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C15 C14 C13 118.3(8) . . ?
C15 C14 C17 121.4(8) . . ?
C13 C14 C17 120.4(7) . . ?
C14 C15 C16 121.5(8) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 H15 119.3 . . ?
C15 C16 C11 121.1(7) . . ?
C15 C16 H16 119.5 . . ?
C11 C16 H16 119.5 . . ?
O4 C17 O3 125.3(8) . . ?
O4 C17 C14 117.8(8) . . ?
O3 C17 C14 116.8(7) . . ?
C19 C18 N1 112.0(7) . . ?
C19 C18 H18 124.0 . . ?
N1 C18 H18 124.0 . . ?
C18 C19 N2 105.3(6) . . ?
C18 C19 H19 127.3 . . ?
N2 C19 H19 127.3 . . ?
N1 C20 N2 112.8(7) . . ?
N1 C20 H20 123.6 . . ?
N2 C20 H20 123.6 . . ?
C26 C21 N2 119.7(7) . . ?
C26 C21 C22 120.1(7) . . ?
N2 C21 C22 120.2(6) . . ?
C23 C22 C21 121.1(7) . . ?
C23 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
C22 C23 C24 119.4(8) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 H23 120.3 . . ?
C25 C24 C23 119.5(7) . . ?
C25 C24 S1 114.3(5) . . ?
C23 C24 S1 126.2(6) . . ?
C26 C25 C24 122.7(6) . . ?
C26 C25 C27 127.8(7) . . ?
C24 C25 C27 109.4(6) . . ?
C25 C26 C21 117.2(7) . . ?
C25 C26 H26 121.4 . . ?
C21 C26 H26 121.4 . . ?
C28 C27 C32 122.7(6) . . ?
C28 C27 C25 110.1(6) . . ?
C32 C27 C25 127.2(7) . . ?
C27 C28 C29 119.3(7) . . ?
C27 C28 S1 115.0(5) . . ?
C29 C28 S1 125.7(6) . . ?
C30 C29 C28 117.0(8) . . ?
C30 C29 H29 121.5 . . ?
C28 C29 H29 121.5 . . ?
C31 C30 C29 122.8(8) . . ?
C31 C30 H30 118.6 . . ?
C29 C30 H30 118.6 . . ?
C32 C31 C30 120.9(8) . . ?
C32 C31 N4 120.9(7) . . ?
C30 C31 N4 118.1(6) . . ?
C31 C32 C27 117.3(7) . . ?
C31 C32 H32 121.4 . . ?
C27 C32 H32 121.4 . . ?
C34 C33 N4 106.0(7) . . ?
C34 C33 H33 127.0 . . ?
N4 C33 H33 127.0 . . ?
C33 C34 N3 108.7(7) . . ?
C33 C34 H34 125.6 . . ?
N3 C34 H34 125.6 . . ?
N3 C35 N4 110.5(7) . . ?
N3 C35 H35 124.8 . . ?
N4 C35 H35 124.8 . . ?
C20 N1 C18 104.7(6) . . ?
C20 N1 Zn1 122.9(5) . . ?
C18 N1 Zn1 132.3(5) . . ?
C20 N2 C19 105.0(6) . . ?
C20 N2 C21 126.7(7) . . ?
C19 N2 C21 128.0(6) . . ?
C35 N3 C34 106.6(7) . . ?
C35 N3 Zn1 128.3(5) . 1_565 ?
C34 N3 Zn1 124.7(5) . 1_565 ?
C35 N4 C33 108.1(6) . . ?
C35 N4 C31 125.6(6) . . ?
C33 N4 C31 126.3(7) . . ?
C1 O1 Zn1 119.8(5) . . ?
C17 O3 Zn1 111.1(5) . 1_554 ?
C28 S1 C24 91.1(4) . . ?
O3 Zn1 O1 105.6(2) 1_556 . ?
O3 Zn1 N1 111.5(2) 1_556 . ?
O1 Zn1 N1 119.4(2) . . ?
O3 Zn1 N3 115.3(2) 1_556 1_545 ?
O1 Zn1 N3 98.6(3) . 1_545 ?
N1 Zn1 N3 106.2(2) . 1_545 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C7 4.5(12) . . . . ?
O2 C1 C2 C7 -174.4(9) . . . . ?
O1 C1 C2 C3 -176.2(7) . . . . ?
O2 C1 C2 C3 4.9(11) . . . . ?
C7 C2 C3 C4 2.3(12) . . . . ?
C1 C2 C3 C4 -177.0(8) . . . . ?
C2 C3 C4 C5 -1.3(12) . . . . ?
C3 C4 C5 C6 1.6(13) . . . . ?
C3 C4 C5 C8 179.3(7) . . . . ?
C4 C5 C6 C7 -2.9(14) . . . . ?
C8 C5 C6 C7 179.5(8) . . . . ?
C3 C2 C7 C6 -3.6(14) . . . . ?
C1 C2 C7 C6 175.7(9) . . . . ?
C5 C6 C7 C2 4.0(15) . . . . ?
C4 C5 C8 C9 -178.7(8) . . . . ?
C6 C5 C8 C9 -1.1(11) . . . . ?
C4 C5 C8 C11 61.4(9) . . . . ?
C6 C5 C8 C11 -121.0(8) . . . . ?
C4 C5 C8 C10 -62.7(9) . . . . ?
C6 C5 C8 C10 114.9(9) . . . . ?
C11 C8 C9 F1 -54.0(10) . . . . ?
C10 C8 C9 F1 69.3(10) . . . . ?
C5 C8 C9 F1 -174.4(8) . . . . ?
C11 C8 C9 F2 64.6(9) . . . . ?
C10 C8 C9 F2 -172.2(7) . . . . ?
C5 C8 C9 F2 -55.9(9) . . . . ?
C11 C8 C9 F3 -177.1(8) . . . . ?
C10 C8 C9 F3 -53.9(10) . . . . ?
C5 C8 C9 F3 62.4(11) . . . . ?
C9 C8 C10 F4 77.5(10) . . . . ?
C11 C8 C10 F4 -163.9(8) . . . . ?
C5 C8 C10 F4 -43.9(11) . . . . ?
C9 C8 C10 F6 -47.8(11) . . . . ?
C11 C8 C10 F6 70.8(11) . . . . ?
C5 C8 C10 F6 -169.2(8) . . . . ?
C9 C8 C10 F5 -162.9(7) . . . . ?
C11 C8 C10 F5 -44.3(10) . . . . ?
C5 C8 C10 F5 75.8(8) . . . . ?
C9 C8 C11 C16 -88.9(9) . . . . ?
C10 C8 C11 C16 153.6(8) . . . . ?
C5 C8 C11 C16 34.8(10) . . . . ?
C9 C8 C11 C12 88.0(10) . . . . ?
C10 C8 C11 C12 -29.5(11) . . . . ?
C5 C8 C11 C12 -148.2(8) . . . . ?
C16 C11 C12 C13 -0.6(13) . . . . ?
C8 C11 C12 C13 -177.6(8) . . . . ?
C11 C12 C13 C14 0.4(14) . . . . ?
C12 C13 C14 C15 0.0(13) . . . . ?
C12 C13 C14 C17 179.9(8) . . . . ?
C13 C14 C15 C16 -0.3(12) . . . . ?
C17 C14 C15 C16 179.8(7) . . . . ?
C14 C15 C16 C11 0.1(13) . . . . ?
C12 C11 C16 C15 0.3(12) . . . . ?
C8 C11 C16 C15 177.4(7) . . . . ?
C15 C14 C17 O4 -18.8(11) . . . . ?
C13 C14 C17 O4 161.3(8) . . . . ?
C15 C14 C17 O3 164.6(7) . . . . ?
C13 C14 C17 O3 -15.3(11) . . . . ?
N1 C18 C19 N2 1.3(9) . . . . ?
C26 C21 C22 C23 1.6(11) . . . . ?
N2 C21 C22 C23 -176.0(7) . . . . ?
C21 C22 C23 C24 -0.3(12) . . . . ?
C22 C23 C24 C25 -1.0(11) . . . . ?
C22 C23 C24 S1 178.8(6) . . . . ?
C23 C24 C25 C26 1.1(11) . . . . ?
S1 C24 C25 C26 -178.7(5) . . . . ?
C23 C24 C25 C27 179.2(6) . . . . ?
S1 C24 C25 C27 -0.6(8) . . . . ?
C24 C25 C26 C21 0.2(10) . . . . ?
C27 C25 C26 C21 -177.6(6) . . . . ?
N2 C21 C26 C25 176.1(6) . . . . ?
C22 C21 C26 C25 -1.5(10) . . . . ?
C26 C25 C27 C28 177.6(6) . . . . ?
C24 C25 C27 C28 -0.4(8) . . . . ?
C26 C25 C27 C32 -1.2(11) . . . . ?
C24 C25 C27 C32 -179.2(7) . . . . ?
C32 C27 C28 C29 -0.2(11) . . . . ?
C25 C27 C28 C29 -179.0(6) . . . . ?
C32 C27 C28 S1 -179.9(5) . . . . ?
C25 C27 C28 S1 1.3(7) . . . . ?
C27 C28 C29 C30 -2.6(12) . . . . ?
S1 C28 C29 C30 177.1(6) . . . . ?
C28 C29 C30 C31 3.8(13) . . . . ?
C29 C30 C31 C32 -2.2(13) . . . . ?
C29 C30 C31 N4 -179.4(8) . . . . ?
C30 C31 C32 C27 -0.7(11) . . . . ?
N4 C31 C32 C27 176.4(6) . . . . ?
C28 C27 C32 C31 1.9(10) . . . . ?
C25 C27 C32 C31 -179.5(6) . . . . ?
N4 C33 C34 N3 0.1(9) . . . . ?
N2 C20 N1 C18 0.0(9) . . . . ?
N2 C20 N1 Zn1 178.2(5) . . . . ?
C19 C18 N1 C20 -0.8(9) . . . . ?
C19 C18 N1 Zn1 -178.8(5) . . . . ?
N1 C20 N2 C19 0.8(8) . . . . ?
N1 C20 N2 C21 175.9(6) . . . . ?
C18 C19 N2 C20 -1.2(8) . . . . ?
C18 C19 N2 C21 -176.2(7) . . . . ?
C26 C21 N2 C20 172.1(7) . . . . ?
C22 C21 N2 C20 -10.3(11) . . . . ?
C26 C21 N2 C19 -13.9(11) . . . . ?
C22 C21 N2 C19 163.7(7) . . . . ?
N4 C35 N3 C34 -1.0(8) . . . . ?
N4 C35 N3 Zn1 172.4(5) . . . 1_565 ?
C33 C34 N3 C35 0.5(9) . . . . ?
C33 C34 N3 Zn1 -173.1(5) . . . 1_565 ?
N3 C35 N4 C33 1.1(8) . . . . ?
N3 C35 N4 C31 -178.1(6) . . . . ?
C34 C33 N4 C35 -0.7(9) . . . . ?
C34 C33 N4 C31 178.4(7) . . . . ?
C32 C31 N4 C35 -64.9(11) . . . . ?
C30 C31 N4 C35 112.3(9) . . . . ?
C32 C31 N4 C33 116.1(8) . . . . ?
C30 C31 N4 C33 -66.7(11) . . . . ?
O2 C1 O1 Zn1 -0.7(12) . . . . ?
C2 C1 O1 Zn1 -179.5(5) . . . . ?
O4 C17 O3 Zn1 2.7(10) . . . 1_554 ?
C14 C17 O3 Zn1 179.1(5) . . . 1_554 ?
C27 C28 S1 C24 -1.4(6) . . . . ?
C29 C28 S1 C24 178.9(7) . . . . ?
C25 C24 S1 C28 1.1(6) . . . . ?
C23 C24 S1 C28 -178.7(7) . . . . ?
C1 O1 Zn1 O3 111.4(6) . . . 1_556 ?
C1 O1 Zn1 N1 -15.0(7) . . . . ?
C1 O1 Zn1 N3 -129.1(6) . . . 1_545 ?
C20 N1 Zn1 O3 -177.3(6) . . . 1_556 ?
C18 N1 Zn1 O3 0.4(8) . . . 1_556 ?
C20 N1 Zn1 O1 -53.6(7) . . . . ?
C18 N1 Zn1 O1 124.1(7) . . . . ?
C20 N1 Zn1 N3 56.3(6) . . . 1_545 ?
C18 N1 Zn1 N3 -126.0(7) . . . 1_545 ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.028 0.028 1.000 721 205 ' '

_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 0.981
_refine_diff_density_max         0.582
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.103
_database_code_depnum_ccdc_archive 'CCDC 999354'
#######################################################################
#
#                 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         'C26 H18 N4 Ni O5 S'
_chemical_formula_sum            'C26 H18 N4 Ni O5 S'
_chemical_formula_weight         557.21

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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   10.1634(8)
_cell_length_b                   11.7309(11)
_cell_length_c                   13.7734(11)
_cell_angle_alpha                108.5470(10)
_cell_angle_beta                 97.0040(10)
_cell_angle_gamma                107.9800(10)
_cell_volume                     1436.0(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3162
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      28.05

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             572
_exptl_absorpt_coefficient_mu    0.787
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8215
_exptl_absorpt_correction_T_max  0.9114
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7912
_diffrn_reflns_av_R_equivalents  0.0165
_diffrn_reflns_av_sigmaI/netI    0.0325
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.61
_diffrn_reflns_theta_max         25.05
_reflns_number_total             5060
_reflns_number_gt                3984
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    '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)+(0.0574P)²+0.0905P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5060
_refine_ls_number_parameters     334
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0355
_refine_ls_wR_factor_ref         0.0971
_refine_ls_wR_factor_gt          0.0926
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_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
C1 C 0.7068(2) 1.1682(2) 0.29622(19) 0.0362(5) Uani 1 1 d . . .
C2 C 0.8576(2) 1.2252(2) 0.36352(18) 0.0336(5) Uani 1 1 d . . .
C3 C 0.8904(3) 1.3098(3) 0.4681(2) 0.0483(7) Uani 1 1 d . . .
H3 H 0.8188 1.3309 0.4966 0.058 Uiso 1 1 calc R . .
C4 C 1.0277(3) 1.3625(3) 0.5298(2) 0.0601(8) Uani 1 1 d . . .
H4 H 1.0479 1.4177 0.5999 0.072 Uiso 1 1 calc R . .
C5 C 1.1360(3) 1.3334(3) 0.4876(2) 0.0510(7) Uani 1 1 d . . .
H5 H 1.2288 1.3694 0.5293 0.061 Uiso 1 1 calc R . .
C6 C 1.1055(2) 1.2507(2) 0.38356(18) 0.0350(5) Uani 1 1 d . . .
C7 C 0.9674(2) 1.1966(2) 0.32247(19) 0.0344(5) Uani 1 1 d . . .
H7 H 0.9472 1.1402 0.2528 0.041 Uiso 1 1 calc R . .
C8 C 1.2219(2) 1.2199(2) 0.33742(19) 0.0368(5) Uani 1 1 d . . .
C9 C 0.4158(3) 0.9640(3) 0.3673(2) 0.0693(9) Uani 1 1 d . . .
H9 H 0.4985 1.0200 0.4195 0.083 Uiso 1 1 calc R . .
C10 C 0.3447(3) 0.8414(3) 0.3553(3) 0.0701(9) Uani 1 1 d . . .
H10 H 0.3680 0.7978 0.3964 0.084 Uiso 1 1 calc R . .
C11 C 0.2418(3) 0.8904(2) 0.2353(2) 0.0430(6) Uani 1 1 d . . .
H11 H 0.1788 0.8833 0.1767 0.052 Uiso 1 1 calc R . .
C12 C 0.1270(3) 0.6649(2) 0.22278(19) 0.0423(6) Uani 1 1 d . . .
C13 C 0.1503(3) 0.5656(3) 0.2489(2) 0.0490(7) Uani 1 1 d . . .
H13 H 0.2326 0.5842 0.2984 0.059 Uiso 1 1 calc R . .
C14 C 0.0529(3) 0.4412(3) 0.2022(2) 0.0529(7) Uani 1 1 d . . .
H14 H 0.0681 0.3756 0.2204 0.063 Uiso 1 1 calc R . .
C15 C -0.0688(3) 0.4140(3) 0.1272(2) 0.0460(6) Uani 1 1 d . . .
C16 C -0.0943(3) 0.5120(2) 0.10024(19) 0.0403(6) Uani 1 1 d . . .
C17 C 0.0044(3) 0.6390(2) 0.14969(19) 0.0423(6) Uani 1 1 d . . .
H17 H -0.0120 0.7055 0.1337 0.051 Uiso 1 1 calc R . .
C18 C -0.2258(3) 0.4629(2) 0.0197(2) 0.0404(6) Uani 1 1 d . . .
C19 C -0.2951(3) 0.3284(2) -0.0124(2) 0.0447(6) Uani 1 1 d . . .
C20 C -0.4219(3) 0.2616(3) -0.0891(2) 0.0525(7) Uani 1 1 d . . .
H20 H -0.4685 0.1731 -0.1077 0.063 Uiso 1 1 calc R . .
C21 C -0.4778(3) 0.3282(3) -0.1373(2) 0.0505(7) Uani 1 1 d . . .
H21 H -0.5614 0.2841 -0.1907 0.061 Uiso 1 1 calc R . .
C22 C -0.4098(3) 0.4620(2) -0.1065(2) 0.0413(6) Uani 1 1 d . . .
C23 C -0.2858(3) 0.5289(2) -0.02816(19) 0.0414(6) Uani 1 1 d . . .
H23 H -0.2422 0.6181 -0.0074 0.050 Uiso 1 1 calc R . .
C24 C -0.6071(3) 0.4899(3) -0.2151(2) 0.0501(7) Uani 1 1 d . . .
H24 H -0.6837 0.4167 -0.2225 0.060 Uiso 1 1 calc R . .
C25 C -0.6103(3) 0.5798(3) -0.2551(2) 0.0466(6) Uani 1 1 d . . .
H25 H -0.6915 0.5790 -0.2950 0.056 Uiso 1 1 calc R . .
C26 C -0.3941(3) 0.6387(2) -0.1720(2) 0.0427(6) Uani 1 1 d . . .
H26 H -0.2969 0.6849 -0.1430 0.051 Uiso 1 1 calc R . .
N1 N 0.3509(2) 0.9954(2) 0.29297(16) 0.0432(5) Uani 1 1 d . . .
N2 N 0.2301(2) 0.7929(2) 0.26987(16) 0.0423(5) Uani 1 1 d . . .
N3 N -0.4765(2) 0.67299(19) -0.22870(16) 0.0404(5) Uani 1 1 d . . .
N4 N -0.4681(2) 0.52730(19) -0.16075(16) 0.0397(5) Uani 1 1 d . . .
Ni1 Ni 0.41422(3) 1.16368(3) 0.26444(2) 0.03499(11) Uani 1 1 d . . .
O1 O 0.61828(16) 1.20816(17) 0.33788(14) 0.0446(4) Uani 1 1 d . . .
O2 O 0.67941(18) 1.0866(2) 0.20493(14) 0.0548(5) Uani 1 1 d . . .
O3 O 1.19719(16) 1.15427(17) 0.23985(13) 0.0409(4) Uani 1 1 d . . .
O4 O 1.34587(16) 1.26116(18) 0.39678(13) 0.0485(5) Uani 1 1 d . . .
O5 O 0.41533(18) 1.05290(16) 0.11255(13) 0.0468(4) Uani 1 1 d . . .
H5B H 0.4740 1.0155 0.1171 0.070 Uiso 1 1 d R . .
H5C H 0.3323 0.9963 0.0810 0.070 Uiso 1 1 d R . .
S1 S -0.20260(8) 0.26169(7) 0.05574(6) 0.0566(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 O2 1.249(3) 1 ?
C1 O2 1.249(3) . ?
C1 O1 1.254(3) . ?
C1 C2 1.511(3) . ?
C2 C3 1.393(3) . ?
C2 C7 1.393(3) . ?
C3 C4 1.376(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.388(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.383(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.380(3) . ?
C6 C8 1.495(3) . ?
C7 H7 0.9300 . ?
C8 O3 1.266(3) . ?
C8 O4 1.269(3) . ?
C8 Ni1 2.474(2) 1_655 ?
C9 C10 1.341(4) . ?
C9 N1 1.359(3) . ?
C9 H9 0.9300 . ?
C10 N2 1.377(3) . ?
C10 H10 0.9300 . ?
C11 N1 1.303(3) . ?
C11 N2 1.351(3) . ?
C11 H11 0.9300 . ?
C12 C17 1.387(3) . ?
C12 C13 1.399(3) . ?
C12 N2 1.420(3) . ?
C13 C14 1.371(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.390(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.400(3) . ?
C15 S1 1.751(3) . ?
C16 C17 1.398(3) . ?
C16 C18 1.450(3) . ?
C17 H17 0.9300 . ?
C18 C23 1.388(3) . ?
C18 C19 1.405(3) . ?
C19 C20 1.382(4) . ?
C19 S1 1.756(3) . ?
C20 C21 1.374(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.398(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.374(3) . ?
C22 N4 1.426(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.343(4) . ?
C24 N4 1.378(3) . ?
C24 H24 0.9300 . ?
C25 N3 1.373(3) . ?
C25 H25 0.9300 . ?
C26 N3 1.313(3) . ?
C26 N4 1.359(3) . ?
C26 H26 0.9300 . ?
N1 Ni1 2.058(2) . ?
N3 Ni1 2.059(2) 2_575 ?
Ni1 O1 2.0202(15) . ?
Ni1 N3 2.059(2) 2_575 ?
Ni1 O5 2.0859(16) . ?
Ni1 O4 2.1415(17) 1_455 ?
Ni1 O3 2.1532(15) 1_455 ?
Ni1 C8 2.474(2) 1_455 ?
O3 Ni1 2.1532(15) 1_655 ?
O4 Ni1 2.1415(17) 1_655 ?
O5 H5B 0.8500 . ?
O5 H5C 0.8500 . ?

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 C1 O1 125.1(2) 1 . ?
O2 C1 O1 125.1(2) . . ?
O2 C1 C2 118.7(2) 1 . ?
O2 C1 C2 118.7(2) . . ?
O1 C1 C2 116.2(2) . . ?
C3 C2 C7 118.4(2) . . ?
C3 C2 C1 120.4(2) . . ?
C7 C2 C1 121.1(2) . . ?
C4 C3 C2 120.8(2) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C4 C5 120.1(3) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C6 C5 C4 119.8(2) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C7 C6 C5 119.8(2) . . ?
C7 C6 C8 120.1(2) . . ?
C5 C6 C8 120.1(2) . . ?
C6 C7 C2 121.0(2) . . ?
C6 C7 H7 119.5 . . ?
C2 C7 H7 119.5 . . ?
O3 C8 O4 120.4(2) . . ?
O3 C8 C6 120.2(2) . . ?
O4 C8 C6 119.4(2) . . ?
O3 C8 Ni1 60.49(11) . 1_655 ?
O4 C8 Ni1 59.95(12) . 1_655 ?
C6 C8 Ni1 177.99(18) . 1_655 ?
C10 C9 N1 110.8(3) . . ?
C10 C9 H9 124.6 . . ?
N1 C9 H9 124.6 . . ?
C9 C10 N2 106.2(3) . . ?
C9 C10 H10 126.9 . . ?
N2 C10 H10 126.9 . . ?
N1 C11 N2 112.6(2) . . ?
N1 C11 H11 123.7 . . ?
N2 C11 H11 123.7 . . ?
C17 C12 C13 120.4(2) . . ?
C17 C12 N2 119.4(2) . . ?
C13 C12 N2 120.1(2) . . ?
C14 C13 C12 120.6(3) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C13 C14 C15 119.3(2) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
C14 C15 C16 121.0(3) . . ?
C14 C15 S1 126.4(2) . . ?
C16 C15 S1 112.5(2) . . ?
C17 C16 C15 119.2(2) . . ?
C17 C16 C18 128.6(2) . . ?
C15 C16 C18 112.2(2) . . ?
C12 C17 C16 119.4(2) . . ?
C12 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
C23 C18 C19 118.9(2) . . ?
C23 C18 C16 129.2(2) . . ?
C19 C18 C16 111.9(2) . . ?
C20 C19 C18 121.5(2) . . ?
C20 C19 S1 126.2(2) . . ?
C18 C19 S1 112.3(2) . . ?
C21 C20 C19 118.8(2) . . ?
C21 C20 H20 120.6 . . ?
C19 C20 H20 120.6 . . ?
C20 C21 C22 120.4(3) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C23 C22 C21 120.8(2) . . ?
C23 C22 N4 120.3(2) . . ?
C21 C22 N4 118.9(2) . . ?
C22 C23 C18 119.7(2) . . ?
C22 C23 H23 120.2 . . ?
C18 C23 H23 120.2 . . ?
C25 C24 N4 106.5(2) . . ?
C25 C24 H24 126.7 . . ?
N4 C24 H24 126.7 . . ?
C24 C25 N3 110.3(2) . . ?
C24 C25 H25 124.8 . . ?
N3 C25 H25 124.8 . . ?
N3 C26 N4 111.8(2) . . ?
N3 C26 H26 124.1 . . ?
N4 C26 H26 124.1 . . ?
C11 N1 C9 104.9(2) . . ?
C11 N1 Ni1 125.53(17) . . ?
C9 N1 Ni1 129.33(19) . . ?
C11 N2 C10 105.5(2) . . ?
C11 N2 C12 126.9(2) . . ?
C10 N2 C12 127.5(2) . . ?
C26 N3 C25 105.3(2) . . ?
C26 N3 Ni1 126.07(16) . 2_575 ?
C25 N3 Ni1 128.59(17) . 2_575 ?
C26 N4 C24 106.0(2) . . ?
C26 N4 C22 126.0(2) . . ?
C24 N4 C22 127.9(2) . . ?
O1 Ni1 N1 90.69(8) . . ?
O1 Ni1 N3 90.02(7) . 2_575 ?
N1 Ni1 N3 177.35(8) . 2_575 ?
O1 Ni1 O5 98.84(7) . . ?
N1 Ni1 O5 87.75(8) . . ?
N3 Ni1 O5 89.62(7) 2_575 . ?
O1 Ni1 O4 98.86(6) . 1_455 ?
N1 Ni1 O4 91.46(8) . 1_455 ?
N3 Ni1 O4 90.95(8) 2_575 1_455 ?
O5 Ni1 O4 162.29(6) . 1_455 ?
O1 Ni1 O3 160.47(7) . 1_455 ?
N1 Ni1 O3 89.76(7) . 1_455 ?
N3 Ni1 O3 90.42(7) 2_575 1_455 ?
O5 Ni1 O3 100.69(6) . 1_455 ?
O4 Ni1 O3 61.61(6) 1_455 1_455 ?
O1 Ni1 C8 129.71(7) . 1_455 ?
N1 Ni1 C8 89.85(8) . 1_455 ?
N3 Ni1 C8 91.66(8) 2_575 1_455 ?
O5 Ni1 C8 131.42(7) . 1_455 ?
O4 Ni1 C8 30.87(7) 1_455 1_455 ?
O3 Ni1 C8 30.76(7) 1_455 1_455 ?
C1 O1 Ni1 125.63(16) . . ?
C8 O3 Ni1 88.75(12) . 1_655 ?
C8 O4 Ni1 89.18(14) . 1_655 ?
Ni1 O5 H5B 108.9 . . ?
Ni1 O5 H5C 109.4 . . ?
H5B O5 H5C 109.5 . . ?
C15 S1 C19 91.05(12) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O5 H5B O2 0.85 2.05 2.678(2) 130.6 1
O5 H5C S1 0.85 2.78 3.4751(18) 139.6 2_565

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.001 -0.001 0.019 353 94 ' '

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.362
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.050
_database_code_depnum_ccdc_archive 'CCDC 999355'
#######################################################################
#
#                 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         'C52 H28 Co2 F12 N4 O8 S'
_chemical_formula_sum            'C52 H28 Co2 F12 N4 O8 S'
_chemical_formula_weight         1214.70

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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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           Monoclinic
_symmetry_space_group_name_H-M   'P 2/c'
_symmetry_space_group_name_Hall  '-P 2yc'

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

_cell_length_a                   16.3754(8)
_cell_length_b                   7.4218(4)
_cell_length_c                   23.9485(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 116.683(3)
_cell_angle_gamma                90.00
_cell_volume                     2600.6(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6719
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      27.74

_exptl_crystal_description       block
_exptl_crystal_colour            dark-green
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1220
_exptl_absorpt_coefficient_mu    0.779
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8115
_exptl_absorpt_correction_T_max  0.8922
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18953
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_av_sigmaI/netI    0.0548
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.39
_diffrn_reflns_theta_max         25.05
_reflns_number_total             4599
_reflns_number_gt                4093
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 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)+(0.0660P)²+0.0300P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4599
_refine_ls_number_parameters     357
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0319
_refine_ls_wR_factor_ref         0.1026
_refine_ls_wR_factor_gt          0.0991
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.558471(15) 0.65636(3) 0.515713(11) 0.02243(11) Uani 1 1 d . . .
S1 S 1.0000 1.60350(10) 0.7500 0.0490(2) Uani 1 2 d S . .
F1 F 0.91144(10) -0.0086(2) 0.80856(8) 0.0641(4) Uani 1 1 d . . .
F2 F 0.82644(10) -0.2248(2) 0.80893(7) 0.0579(4) Uani 1 1 d . . .
F3 F 0.94364(10) -0.1506(2) 0.89336(8) 0.0647(5) Uani 1 1 d . . .
F4 F 0.94287(9) 0.2501(2) 0.89445(7) 0.0647(5) Uani 1 1 d . . .
F5 F 0.83019(11) 0.31955(19) 0.91308(7) 0.0547(4) Uani 1 1 d . . .
F6 F 0.91880(10) 0.1037(2) 0.96260(6) 0.0638(4) Uani 1 1 d . . .
O1 O 0.61304(9) 0.51773(18) 0.59907(6) 0.0346(3) Uani 1 1 d . . .
O2 O 0.52326(10) 0.2745(2) 0.57357(6) 0.0368(3) Uani 1 1 d . . .
O3 O 0.60915(10) -0.4440(2) 0.98070(7) 0.0412(4) Uani 1 1 d . . .
O4 O 0.51709(10) -0.2044(2) 0.95164(7) 0.0408(4) Uani 1 1 d . . .
N1 N 0.67357(10) 0.8104(2) 0.53961(7) 0.0261(4) Uani 1 1 d . . .
N2 N 0.78200(10) 1.0069(2) 0.58977(7) 0.0293(4) Uani 1 1 d . . .
C1 C 0.58916(13) 0.3679(3) 0.61130(9) 0.0280(4) Uani 1 1 d . . .
C2 C 0.64486(13) 0.2922(3) 0.67534(9) 0.0295(4) Uani 1 1 d . . .
C3 C 0.62767(14) 0.1211(3) 0.69040(10) 0.0338(5) Uani 1 1 d . . .
H3 H 0.5797 0.0539 0.6610 0.041 Uiso 1 1 calc R . .
C4 C 0.68097(14) 0.0493(3) 0.74869(9) 0.0348(5) Uani 1 1 d . . .
H4 H 0.6679 -0.0655 0.7580 0.042 Uiso 1 1 calc R . .
C5 C 0.75350(14) 0.1442(3) 0.79362(9) 0.0301(5) Uani 1 1 d . . .
C6 C 0.77075(15) 0.3171(3) 0.77840(10) 0.0390(5) Uani 1 1 d . . .
H6 H 0.8189 0.3844 0.8076 0.047 Uiso 1 1 calc R . .
C7 C 0.71636(15) 0.3881(3) 0.72008(10) 0.0377(5) Uani 1 1 d . . .
H7 H 0.7283 0.5038 0.7107 0.045 Uiso 1 1 calc R . .
C8 C 0.81397(13) 0.0500(3) 0.85602(9) 0.0324(5) Uani 1 1 d . . .
C9 C 0.87384(15) -0.0851(4) 0.84179(11) 0.0449(6) Uani 1 1 d . . .
C10 C 0.87694(15) 0.1802(3) 0.90643(11) 0.0446(6) Uani 1 1 d . . .
C11 C 0.75517(13) -0.0446(3) 0.88301(9) 0.0314(5) Uani 1 1 d . . .
C12 C 0.77734(16) -0.2114(3) 0.91208(13) 0.0483(6) Uani 1 1 d . . .
H12 H 0.8294 -0.2713 0.9157 0.058 Uiso 1 1 calc R . .
C13 C 0.72291(17) -0.2889(3) 0.93564(13) 0.0492(6) Uani 1 1 d . . .
H13 H 0.7380 -0.4020 0.9542 0.059 Uiso 1 1 calc R . .
C14 C 0.64635(13) -0.2019(3) 0.93229(9) 0.0316(4) Uani 1 1 d . . .
C15 C 0.62612(13) -0.0328(3) 0.90540(9) 0.0306(4) Uani 1 1 d . . .
H15 H 0.5762 0.0302 0.9040 0.037 Uiso 1 1 calc R . .
C16 C 0.67961(14) 0.0433(3) 0.88053(10) 0.0325(5) Uani 1 1 d . . .
H16 H 0.6642 0.1561 0.8618 0.039 Uiso 1 1 calc R . .
C17 C 0.58608(14) -0.2899(3) 0.95652(9) 0.0324(5) Uani 1 1 d . . .
C18 C 0.74506(13) 0.7792(3) 0.52621(10) 0.0334(5) Uani 1 1 d . . .
H18 H 0.7469 0.6888 0.4999 0.040 Uiso 1 1 calc R . .
C19 C 0.81241(14) 0.8987(3) 0.55662(10) 0.0370(5) Uani 1 1 d . . .
H19 H 0.8683 0.9062 0.5554 0.044 Uiso 1 1 calc R . .
C20 C 0.69774(13) 0.9491(3) 0.57695(9) 0.0323(5) Uani 1 1 d . . .
H20 H 0.6610 1.0018 0.5928 0.039 Uiso 1 1 calc R . .
C21 C 0.83188(13) 1.1550(3) 0.62921(10) 0.0294(4) Uani 1 1 d . . .
C22 C 0.80209(15) 1.3290(3) 0.60979(10) 0.0389(5) Uani 1 1 d . . .
H22 H 0.7496 1.3482 0.5726 0.047 Uiso 1 1 calc R . .
C23 C 0.84966(15) 1.4724(3) 0.64523(10) 0.0420(5) Uani 1 1 d . . .
H23 H 0.8296 1.5897 0.6330 0.050 Uiso 1 1 calc R . .
C24 C 0.92865(14) 1.4391(3) 0.69991(9) 0.0335(5) Uani 1 1 d . . .
C25 C 0.95851(12) 1.2645(3) 0.72048(9) 0.0266(4) Uani 1 1 d . . .
C26 C 0.90852(12) 1.1200(3) 0.68413(9) 0.0269(4) Uani 1 1 d . . .
H26 H 0.9266 1.0020 0.6968 0.032 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O2 2.0140(14) 3_666 ?
Co1 O4 2.0196(14) 2_666 ?
Co1 N1 2.0539(15) . ?
Co1 O1 2.0592(13) . ?
Co1 O3 2.1216(14) 4 ?
Co1 Co1 2.8855(5) 3_666 ?
S1 C24 1.742(2) . ?
S1 C24 1.742(2) 2_756 ?
F1 C9 1.332(2) . ?
F2 C9 1.322(3) . ?
F3 C9 1.342(3) . ?
F4 C10 1.340(3) . ?
F5 C10 1.338(3) . ?
F6 C10 1.332(3) . ?
O1 C1 1.256(2) . ?
O2 C1 1.259(2) . ?
O2 Co1 2.0140(14) 3_666 ?
O3 C17 1.260(3) . ?
O3 Co1 2.1215(14) 4_556 ?
O4 C17 1.255(3) . ?
O4 Co1 2.0196(14) 2_646 ?
N1 C20 1.303(2) . ?
N1 C18 1.365(2) . ?
N2 C20 1.342(2) . ?
N2 C19 1.371(3) . ?
N2 C21 1.440(2) . ?
C1 C2 1.498(3) . ?
C2 C7 1.378(3) . ?
C2 C3 1.383(3) . ?
C3 C4 1.379(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.385(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.397(3) . ?
C5 C8 1.541(3) . ?
C6 C7 1.380(3) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C10 1.528(3) . ?
C8 C9 1.543(3) . ?
C8 C11 1.548(3) . ?
C11 C16 1.376(3) . ?
C11 C12 1.386(3) . ?
C12 C13 1.377(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.380(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.381(3) . ?
C14 C17 1.501(3) . ?
C15 C16 1.382(3) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C18 C19 1.346(3) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C26 1.375(3) . ?
C21 C22 1.385(3) . ?
C22 C23 1.366(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.389(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.394(3) . ?
C25 C26 1.392(3) . ?
C25 C25 1.456(4) 2_756 ?
C26 H26 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 Co1 O4 92.86(6) 3_666 2_666 ?
O2 Co1 N1 104.07(6) 3_666 . ?
O4 Co1 N1 104.62(7) 2_666 . ?
O2 Co1 O1 161.57(6) 3_666 . ?
O4 Co1 O1 87.42(6) 2_666 . ?
N1 Co1 O1 93.65(6) . . ?
O2 Co1 O3 87.78(6) 3_666 4 ?
O4 Co1 O3 161.72(7) 2_666 4 ?
N1 Co1 O3 92.91(6) . 4 ?
O1 Co1 O3 86.30(6) . 4 ?
O2 Co1 Co1 83.18(4) 3_666 3_666 ?
O4 Co1 Co1 93.58(5) 2_666 3_666 ?
N1 Co1 Co1 159.87(5) . 3_666 ?
O1 Co1 Co1 78.42(4) . 3_666 ?
O3 Co1 Co1 68.34(4) 4 3_666 ?
C24 S1 C24 91.07(14) . 2_756 ?
C1 O1 Co1 128.56(13) . . ?
C1 O2 Co1 124.64(13) . 3_666 ?
C17 O3 Co1 139.97(13) . 4_556 ?
C17 O4 Co1 112.79(14) . 2_646 ?
C20 N1 C18 105.48(16) . . ?
C20 N1 Co1 126.07(13) . . ?
C18 N1 Co1 128.06(13) . . ?
C20 N2 C19 106.47(16) . . ?
C20 N2 C21 128.02(17) . . ?
C19 N2 C21 125.50(16) . . ?
O1 C1 O2 125.18(18) . . ?
O1 C1 C2 117.42(18) . . ?
O2 C1 C2 117.38(17) . . ?
C7 C2 C3 118.22(19) . . ?
C7 C2 C1 121.09(18) . . ?
C3 C2 C1 120.65(18) . . ?
C4 C3 C2 120.58(19) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 121.48(19) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 H4 119.3 . . ?
C4 C5 C6 117.91(18) . . ?
C4 C5 C8 118.42(17) . . ?
C6 C5 C8 123.57(18) . . ?
C7 C6 C5 120.0(2) . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C2 C7 C6 121.8(2) . . ?
C2 C7 H7 119.1 . . ?
C6 C7 H7 119.1 . . ?
C10 C8 C5 113.00(17) . . ?
C10 C8 C9 108.35(18) . . ?
C5 C8 C9 106.03(17) . . ?
C10 C8 C11 106.40(17) . . ?
C5 C8 C11 111.19(15) . . ?
C9 C8 C11 111.94(17) . . ?
F2 C9 F1 106.5(2) . . ?
F2 C9 F3 107.1(2) . . ?
F1 C9 F3 105.85(18) . . ?
F2 C9 C8 112.29(18) . . ?
F1 C9 C8 111.4(2) . . ?
F3 C9 C8 113.3(2) . . ?
F6 C10 F5 105.8(2) . . ?
F6 C10 F4 106.42(18) . . ?
F5 C10 F4 106.5(2) . . ?
F6 C10 C8 112.78(19) . . ?
F5 C10 C8 111.32(18) . . ?
F4 C10 C8 113.5(2) . . ?
C16 C11 C12 118.19(18) . . ?
C16 C11 C8 118.88(17) . . ?
C12 C11 C8 122.87(18) . . ?
C13 C12 C11 120.5(2) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C12 C13 C14 121.3(2) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C13 C14 C15 118.26(19) . . ?
C13 C14 C17 120.80(19) . . ?
C15 C14 C17 120.94(18) . . ?
C14 C15 C16 120.43(18) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C11 C16 C15 121.30(19) . . ?
C11 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
O4 C17 O3 124.98(18) . . ?
O4 C17 C14 117.69(19) . . ?
O3 C17 C14 117.33(18) . . ?
C19 C18 N1 110.00(18) . . ?
C19 C18 H18 125.0 . . ?
N1 C18 H18 125.0 . . ?
C18 C19 N2 106.08(17) . . ?
C18 C19 H19 127.0 . . ?
N2 C19 H19 127.0 . . ?
N1 C20 N2 111.94(18) . . ?
N1 C20 H20 124.0 . . ?
N2 C20 H20 124.0 . . ?
C26 C21 C22 122.02(19) . . ?
C26 C21 N2 119.23(17) . . ?
C22 C21 N2 118.73(18) . . ?
C23 C22 C21 120.08(19) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C23 C24 118.50(19) . . ?
C22 C23 H23 120.7 . . ?
C24 C23 H23 120.7 . . ?
C23 C24 C25 121.93(19) . . ?
C23 C24 S1 125.28(16) . . ?
C25 C24 S1 112.78(15) . . ?
C26 C25 C24 118.73(17) . . ?
C26 C25 C25 129.60(11) . 2_756 ?
C24 C25 C25 111.67(11) . 2_756 ?
C21 C26 C25 118.70(18) . . ?
C21 C26 H26 120.7 . . ?
C25 C26 H26 120.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Co1 O1 C1 4.7(3) 3_666 . . . ?
O4 Co1 O1 C1 96.02(16) 2_666 . . . ?
N1 Co1 O1 C1 -159.49(16) . . . . ?
O3 Co1 O1 C1 -66.80(17) 4 . . . ?
Co1 Co1 O1 C1 1.83(15) 3_666 . . . ?
O2 Co1 N1 C20 107.55(17) 3_666 . . . ?
O4 Co1 N1 C20 10.73(18) 2_666 . . . ?
O1 Co1 N1 C20 -77.55(17) . . . . ?
O3 Co1 N1 C20 -164.02(17) 4 . . . ?
Co1 Co1 N1 C20 -143.29(15) 3_666 . . . ?
O2 Co1 N1 C18 -80.57(18) 3_666 . . . ?
O4 Co1 N1 C18 -177.39(16) 2_666 . . . ?
O1 Co1 N1 C18 94.33(17) . . . . ?
O3 Co1 N1 C18 7.86(17) 4 . . . ?
Co1 Co1 N1 C18 28.6(3) 3_666 . . . ?
Co1 O1 C1 O2 -2.1(3) . . . . ?
Co1 O1 C1 C2 176.28(12) . . . . ?
Co1 O2 C1 O1 0.6(3) 3_666 . . . ?
Co1 O2 C1 C2 -177.79(13) 3_666 . . . ?
O1 C1 C2 C7 3.5(3) . . . . ?
O2 C1 C2 C7 -177.94(19) . . . . ?
O1 C1 C2 C3 -174.29(19) . . . . ?
O2 C1 C2 C3 4.2(3) . . . . ?
C7 C2 C3 C4 -0.1(3) . . . . ?
C1 C2 C3 C4 177.80(19) . . . . ?
C2 C3 C4 C5 -0.6(3) . . . . ?
C3 C4 C5 C6 0.7(3) . . . . ?
C3 C4 C5 C8 -175.8(2) . . . . ?
C4 C5 C6 C7 -0.1(3) . . . . ?
C8 C5 C6 C7 176.2(2) . . . . ?
C3 C2 C7 C6 0.7(3) . . . . ?
C1 C2 C7 C6 -177.2(2) . . . . ?
C5 C6 C7 C2 -0.6(4) . . . . ?
C4 C5 C8 C10 -166.92(19) . . . . ?
C6 C5 C8 C10 16.8(3) . . . . ?
C4 C5 C8 C9 74.5(2) . . . . ?
C6 C5 C8 C9 -101.8(2) . . . . ?
C4 C5 C8 C11 -47.3(3) . . . . ?
C6 C5 C8 C11 136.3(2) . . . . ?
C10 C8 C9 F2 166.49(17) . . . . ?
C5 C8 C9 F2 -71.9(2) . . . . ?
C11 C8 C9 F2 49.5(2) . . . . ?
C10 C8 C9 F1 -74.2(2) . . . . ?
C5 C8 C9 F1 47.4(2) . . . . ?
C11 C8 C9 F1 168.82(18) . . . . ?
C10 C8 C9 F3 45.1(2) . . . . ?
C5 C8 C9 F3 166.63(18) . . . . ?
C11 C8 C9 F3 -72.0(2) . . . . ?
C5 C8 C10 F6 170.48(19) . . . . ?
C9 C8 C10 F6 -72.3(2) . . . . ?
C11 C8 C10 F6 48.2(2) . . . . ?
C5 C8 C10 F5 51.8(2) . . . . ?
C9 C8 C10 F5 168.96(17) . . . . ?
C11 C8 C10 F5 -70.5(2) . . . . ?
C5 C8 C10 F4 -68.4(2) . . . . ?
C9 C8 C10 F4 48.8(2) . . . . ?
C11 C8 C10 F4 169.30(18) . . . . ?
C10 C8 C11 C16 81.3(2) . . . . ?
C5 C8 C11 C16 -42.1(3) . . . . ?
C9 C8 C11 C16 -160.5(2) . . . . ?
C10 C8 C11 C12 -95.9(3) . . . . ?
C5 C8 C11 C12 140.7(2) . . . . ?
C9 C8 C11 C12 22.3(3) . . . . ?
C16 C11 C12 C13 2.4(4) . . . . ?
C8 C11 C12 C13 179.6(2) . . . . ?
C11 C12 C13 C14 -1.4(4) . . . . ?
C12 C13 C14 C15 -1.0(4) . . . . ?
C12 C13 C14 C17 178.3(2) . . . . ?
C13 C14 C15 C16 2.4(3) . . . . ?
C17 C14 C15 C16 -176.87(19) . . . . ?
C12 C11 C16 C15 -0.9(3) . . . . ?
C8 C11 C16 C15 -178.27(18) . . . . ?
C14 C15 C16 C11 -1.4(3) . . . . ?
Co1 O4 C17 O3 -2.1(3) 2_646 . . . ?
Co1 O4 C17 C14 178.49(14) 2_646 . . . ?
Co1 O3 C17 O4 8.0(4) 4_556 . . . ?
Co1 O3 C17 C14 -172.61(15) 4_556 . . . ?
C13 C14 C17 O4 -179.4(2) . . . . ?
C15 C14 C17 O4 -0.2(3) . . . . ?
C13 C14 C17 O3 1.1(3) . . . . ?
C15 C14 C17 O3 -179.68(19) . . . . ?
C20 N1 C18 C19 0.9(2) . . . . ?
Co1 N1 C18 C19 -172.25(15) . . . . ?
N1 C18 C19 N2 0.0(2) . . . . ?
C20 N2 C19 C18 -0.9(2) . . . . ?
C21 N2 C19 C18 -179.75(19) . . . . ?
C18 N1 C20 N2 -1.5(2) . . . . ?
Co1 N1 C20 N2 171.82(13) . . . . ?
C19 N2 C20 N1 1.6(2) . . . . ?
C21 N2 C20 N1 -179.61(18) . . . . ?
C20 N2 C21 C26 112.3(2) . . . . ?
C19 N2 C21 C26 -69.1(3) . . . . ?
C20 N2 C21 C22 -69.2(3) . . . . ?
C19 N2 C21 C22 109.5(2) . . . . ?
C26 C21 C22 C23 0.6(4) . . . . ?
N2 C21 C22 C23 -177.9(2) . . . . ?
C21 C22 C23 C24 1.2(4) . . . . ?
C22 C23 C24 C25 -2.3(4) . . . . ?
C22 C23 C24 S1 178.15(18) . . . . ?
C24 S1 C24 C23 179.2(3) 2_756 . . . ?
C24 S1 C24 C25 -0.35(10) 2_756 . . . ?
C23 C24 C25 C26 1.6(3) . . . . ?
S1 C24 C25 C26 -178.86(15) . . . . ?
C23 C24 C25 C25 -178.7(2) . . . 2_756 ?
S1 C24 C25 C25 0.9(3) . . . 2_756 ?
C22 C21 C26 C25 -1.4(3) . . . . ?
N2 C21 C26 C25 177.13(17) . . . . ?
C24 C25 C26 C21 0.3(3) . . . . ?
C25 C25 C26 C21 -179.5(2) 2_756 . . . ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.250 -0.139 0.750 137 24 ' '
2 0.750 0.008 0.250 137 24 ' '
3 0.000 0.500 0.000 52 2 ' '
4 0.500 0.500 0.500 52 2 ' '

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.344
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.057
_database_code_depnum_ccdc_archive 'CCDC 999356'
#######################################################################
#
#                 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         'C26 H16 Co N4 O4 S'
_chemical_formula_sum            'C26 H16 Co N4 O4 S'
_chemical_formula_weight         539.42

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   '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                   6.8708(4)
_cell_length_b                   17.1947(10)
_cell_length_c                   19.5093(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.5160(10)
_cell_angle_gamma                90.00
_cell_volume                     2290.0(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4103
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      25.72

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1100
_exptl_absorpt_coefficient_mu    0.884
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8093
_exptl_absorpt_correction_T_max  0.8715
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12784
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_av_sigmaI/netI    0.0264
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.58
_diffrn_reflns_theta_max         25.05
_reflns_number_total             4046
_reflns_number_gt                3440
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    '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)+(0.0600P)²+0.0305P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4046
_refine_ls_number_parameters     325
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0306
_refine_ls_wR_factor_ref         0.0955
_refine_ls_wR_factor_gt          0.0910
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.1448(4) 0.33557(14) 0.26510(13) 0.0405(6) Uani 1 1 d . . .
C2 C 1.2866(3) 0.26987(13) 0.28213(11) 0.0338(5) Uani 1 1 d . . .
C3 C 1.2473(3) 0.20803(14) 0.32400(12) 0.0381(5) Uani 1 1 d . . .
H3 H 1.1295 0.2064 0.3432 0.046 Uiso 1 1 calc R . .
C4 C 1.3822(3) 0.14878(13) 0.33731(11) 0.0374(5) Uani 1 1 d . . .
H4 H 1.3562 0.1085 0.3667 0.045 Uiso 1 1 calc R . .
C5 C 1.5566(3) 0.14860(12) 0.30728(11) 0.0322(5) Uani 1 1 d . . .
C6 C 1.5949(4) 0.21022(15) 0.26522(14) 0.0480(6) Uani 1 1 d . . .
H6 H 1.7105 0.2111 0.2446 0.058 Uiso 1 1 calc R . .
C7 C 1.4626(3) 0.27016(15) 0.25378(15) 0.0515(7) Uani 1 1 d . . .
H7 H 1.4920 0.3119 0.2264 0.062 Uiso 1 1 calc R . .
C8 C 1.6968(3) 0.08173(13) 0.31657(12) 0.0356(5) Uani 1 1 d . . .
C9 C 0.7982(3) 0.57603(13) 0.31739(11) 0.0373(5) Uani 1 1 d . . .
H9 H 0.8604 0.6221 0.3076 0.045 Uiso 1 1 calc R . .
C10 C 0.6549(3) 0.56948(13) 0.35917(11) 0.0383(5) Uani 1 1 d . . .
H10 H 0.6011 0.6095 0.3830 0.046 Uiso 1 1 calc R . .
C11 C 0.7183(3) 0.45457(14) 0.31818(11) 0.0336(5) Uani 1 1 d . . .
H11 H 0.7135 0.4014 0.3095 0.040 Uiso 1 1 calc R . .
C12 C 0.4574(3) 0.45695(13) 0.39599(11) 0.0317(5) Uani 1 1 d . . .
C13 C 0.2801(3) 0.49656(14) 0.39881(12) 0.0366(5) Uani 1 1 d . . .
H13 H 0.2609 0.5452 0.3782 0.044 Uiso 1 1 calc R . .
C14 C 0.1351(3) 0.46340(14) 0.43199(12) 0.0361(5) Uani 1 1 d . . .
H14 H 0.0172 0.4894 0.4343 0.043 Uiso 1 1 calc R . .
C15 C 0.1663(3) 0.39084(13) 0.46207(10) 0.0317(5) Uani 1 1 d . . .
C16 C 0.3440(3) 0.35106(13) 0.46022(10) 0.0304(5) Uani 1 1 d . . .
C17 C 0.4902(3) 0.38503(13) 0.42631(11) 0.0323(5) Uani 1 1 d . . .
H17 H 0.6087 0.3595 0.4241 0.039 Uiso 1 1 calc R . .
C18 C 0.3470(3) 0.27751(13) 0.49708(10) 0.0300(5) Uani 1 1 d . . .
C19 C 0.1710(3) 0.26408(14) 0.52518(11) 0.0353(5) Uani 1 1 d . . .
C20 C 0.1441(3) 0.19887(15) 0.56493(13) 0.0448(6) Uani 1 1 d . . .
H20 H 0.0268 0.1911 0.5835 0.054 Uiso 1 1 calc R . .
C21 C 0.2949(3) 0.14586(14) 0.57634(13) 0.0431(6) Uani 1 1 d . . .
H21 H 0.2793 0.1013 0.6022 0.052 Uiso 1 1 calc R . .
C22 C 0.4694(3) 0.15912(13) 0.54921(11) 0.0328(5) Uani 1 1 d . . .
C23 C 0.4985(3) 0.22333(13) 0.50933(10) 0.0330(5) Uani 1 1 d . . .
H23 H 0.6164 0.2304 0.4910 0.040 Uiso 1 1 calc R . .
C24 C 0.7191(3) 0.05596(15) 0.52574(12) 0.0416(6) Uani 1 1 d . . .
H24 H 0.6905 0.0496 0.4783 0.050 Uiso 1 1 calc R . .
C25 C 0.8569(4) 0.01839(14) 0.56739(12) 0.0400(6) Uani 1 1 d . . .
H25 H 0.9410 -0.0191 0.5530 0.048 Uiso 1 1 calc R . .
C26 C 0.7160(4) 0.09532(15) 0.63169(12) 0.0452(6) Uani 1 1 d . . .
H26 H 0.6814 0.1219 0.6700 0.054 Uiso 1 1 calc R . .
Co1 Co 1.03087(4) 0.480819(17) 0.222155(14) 0.02857(12) Uani 1 1 d . . .
N1 N 0.8377(3) 0.50372(11) 0.29155(9) 0.0314(4) Uani 1 1 d . . .
N2 N 0.6044(3) 0.49197(11) 0.35962(9) 0.0318(4) Uani 1 1 d . . .
N3 N 0.6286(3) 0.10576(11) 0.56744(9) 0.0329(4) Uani 1 1 d . . .
N4 N 0.8562(3) 0.04309(11) 0.63422(9) 0.0337(4) Uani 1 1 d . . .
O1 O 1.2204(2) 0.39871(10) 0.24660(9) 0.0473(4) Uani 1 1 d . . .
O2 O 0.9687(3) 0.32645(12) 0.26783(11) 0.0667(6) Uani 1 1 d . . .
O3 O 1.8255(2) 0.07869(9) 0.27394(9) 0.0440(4) Uani 1 1 d . . .
O4 O 1.6827(3) 0.03257(10) 0.36190(9) 0.0533(5) Uani 1 1 d . . .
S1 S 0.00087(8) 0.33895(4) 0.50641(3) 0.04083(17) 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 O2 1.227(3) . ?
C1 O1 1.273(3) . ?
C1 C2 1.504(3) . ?
C2 C3 1.386(3) . ?
C2 C7 1.386(3) . ?
C3 C4 1.382(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.392(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.384(3) . ?
C5 C8 1.498(3) . ?
C6 C7 1.375(3) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 O4 1.235(3) . ?
C8 O3 1.282(3) . ?
C9 C10 1.352(3) . ?
C9 N1 1.380(3) . ?
C9 H9 0.9300 . ?
C10 N2 1.377(3) . ?
C10 H10 0.9300 . ?
C11 N1 1.324(3) . ?
C11 N2 1.350(3) . ?
C11 H11 0.9300 . ?
C12 C17 1.378(3) . ?
C12 C13 1.402(3) . ?
C12 N2 1.432(3) . ?
C13 C14 1.373(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.385(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.403(3) . ?
C15 S1 1.749(2) . ?
C16 C17 1.393(3) . ?
C16 C18 1.454(3) . ?
C17 H17 0.9300 . ?
C18 C23 1.397(3) . ?
C18 C19 1.403(3) . ?
C19 C20 1.387(3) . ?
C19 S1 1.749(2) . ?
C20 C21 1.379(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.383(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.378(3) . ?
C22 N3 1.441(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.341(3) . ?
C24 N3 1.377(3) . ?
C24 H24 0.9300 . ?
C25 N4 1.372(3) . ?
C25 H25 0.9300 . ?
C26 N4 1.314(3) . ?
C26 N3 1.339(3) . ?
C26 H26 0.9300 . ?
Co1 O1 1.9432(16) . ?
Co1 O3 1.9479(16) 2_855 ?
Co1 N4 2.0212(18) 4_565 ?
Co1 N1 2.0390(18) . ?
N4 Co1 2.0212(18) 4_566 ?
O3 Co1 1.9478(16) 2_845 ?

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 C1 O1 123.9(2) . . ?
O2 C1 C2 120.8(2) . . ?
O1 C1 C2 115.3(2) . . ?
C3 C2 C7 118.4(2) . . ?
C3 C2 C1 122.8(2) . . ?
C7 C2 C1 118.8(2) . . ?
C4 C3 C2 120.3(2) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 120.9(2) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C6 C5 C4 118.6(2) . . ?
C6 C5 C8 119.8(2) . . ?
C4 C5 C8 121.6(2) . . ?
C7 C6 C5 120.2(2) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C6 C7 C2 121.5(2) . . ?
C6 C7 H7 119.2 . . ?
C2 C7 H7 119.2 . . ?
O4 C8 O3 123.5(2) . . ?
O4 C8 C5 120.7(2) . . ?
O3 C8 C5 115.8(2) . . ?
C10 C9 N1 109.4(2) . . ?
C10 C9 H9 125.3 . . ?
N1 C9 H9 125.3 . . ?
C9 C10 N2 106.6(2) . . ?
C9 C10 H10 126.7 . . ?
N2 C10 H10 126.7 . . ?
N1 C11 N2 111.0(2) . . ?
N1 C11 H11 124.5 . . ?
N2 C11 H11 124.5 . . ?
C17 C12 C13 121.3(2) . . ?
C17 C12 N2 119.97(19) . . ?
C13 C12 N2 118.7(2) . . ?
C14 C13 C12 119.8(2) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C13 C14 C15 119.2(2) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
C14 C15 C16 121.4(2) . . ?
C14 C15 S1 126.22(17) . . ?
C16 C15 S1 112.34(16) . . ?
C17 C16 C15 119.0(2) . . ?
C17 C16 C18 128.99(19) . . ?
C15 C16 C18 112.02(18) . . ?
C12 C17 C16 119.2(2) . . ?
C12 C17 H17 120.4 . . ?
C16 C17 H17 120.4 . . ?
C23 C18 C19 118.82(19) . . ?
C23 C18 C16 129.29(19) . . ?
C19 C18 C16 111.84(19) . . ?
C20 C19 C18 121.8(2) . . ?
C20 C19 S1 125.69(17) . . ?
C18 C19 S1 112.47(16) . . ?
C21 C20 C19 118.6(2) . . ?
C21 C20 H20 120.7 . . ?
C19 C20 H20 120.7 . . ?
C20 C21 C22 119.8(2) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C23 C22 C21 122.4(2) . . ?
C23 C22 N3 119.62(19) . . ?
C21 C22 N3 117.86(19) . . ?
C22 C23 C18 118.51(19) . . ?
C22 C23 H23 120.7 . . ?
C18 C23 H23 120.7 . . ?
C25 C24 N3 106.1(2) . . ?
C25 C24 H24 127.0 . . ?
N3 C24 H24 127.0 . . ?
C24 C25 N4 110.4(2) . . ?
C24 C25 H25 124.8 . . ?
N4 C25 H25 124.8 . . ?
N4 C26 N3 112.1(2) . . ?
N4 C26 H26 124.0 . . ?
N3 C26 H26 124.0 . . ?
O1 Co1 O3 107.20(7) . 2_855 ?
O1 Co1 N4 112.18(8) . 4_565 ?
O3 Co1 N4 117.27(7) 2_855 4_565 ?
O1 Co1 N1 116.49(7) . . ?
O3 Co1 N1 99.92(7) 2_855 . ?
N4 Co1 N1 103.55(7) 4_565 . ?
C11 N1 C9 105.99(18) . . ?
C11 N1 Co1 128.03(16) . . ?
C9 N1 Co1 125.89(15) . . ?
C11 N2 C10 107.07(18) . . ?
C11 N2 C12 125.9(2) . . ?
C10 N2 C12 127.06(19) . . ?
C26 N3 C24 106.57(19) . . ?
C26 N3 C22 124.29(18) . . ?
C24 N3 C22 129.14(19) . . ?
C26 N4 C25 104.94(19) . . ?
C26 N4 Co1 122.21(15) . 4_566 ?
C25 N4 Co1 132.68(15) . 4_566 ?
C1 O1 Co1 113.90(15) . . ?
C8 O3 Co1 113.18(14) . 2_845 ?
C15 S1 C19 91.30(10) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 C1 C2 C3 -24.0(4) . . . . ?
O1 C1 C2 C3 157.6(2) . . . . ?
O2 C1 C2 C7 154.7(3) . . . . ?
O1 C1 C2 C7 -23.7(3) . . . . ?
C7 C2 C3 C4 0.6(3) . . . . ?
C1 C2 C3 C4 179.3(2) . . . . ?
C2 C3 C4 C5 -2.2(3) . . . . ?
C3 C4 C5 C6 1.8(3) . . . . ?
C3 C4 C5 C8 -175.0(2) . . . . ?
C4 C5 C6 C7 0.1(4) . . . . ?
C8 C5 C6 C7 177.0(2) . . . . ?
C5 C6 C7 C2 -1.7(4) . . . . ?
C3 C2 C7 C6 1.4(4) . . . . ?
C1 C2 C7 C6 -177.4(2) . . . . ?
C6 C5 C8 O4 168.3(2) . . . . ?
C4 C5 C8 O4 -14.9(3) . . . . ?
C6 C5 C8 O3 -13.3(3) . . . . ?
C4 C5 C8 O3 163.5(2) . . . . ?
N1 C9 C10 N2 0.1(3) . . . . ?
C17 C12 C13 C14 -0.3(3) . . . . ?
N2 C12 C13 C14 178.5(2) . . . . ?
C12 C13 C14 C15 -0.2(3) . . . . ?
C13 C14 C15 C16 1.0(3) . . . . ?
C13 C14 C15 S1 -179.94(18) . . . . ?
C14 C15 C16 C17 -1.1(3) . . . . ?
S1 C15 C16 C17 179.69(17) . . . . ?
C14 C15 C16 C18 177.9(2) . . . . ?
S1 C15 C16 C18 -1.3(2) . . . . ?
C13 C12 C17 C16 0.2(3) . . . . ?
N2 C12 C17 C16 -178.6(2) . . . . ?
C15 C16 C17 C12 0.5(3) . . . . ?
C18 C16 C17 C12 -178.3(2) . . . . ?
C17 C16 C18 C23 1.8(4) . . . . ?
C15 C16 C18 C23 -177.0(2) . . . . ?
C17 C16 C18 C19 179.2(2) . . . . ?
C15 C16 C18 C19 0.3(3) . . . . ?
C23 C18 C19 C20 0.3(3) . . . . ?
C16 C18 C19 C20 -177.3(2) . . . . ?
C23 C18 C19 S1 178.48(16) . . . . ?
C16 C18 C19 S1 0.8(2) . . . . ?
C18 C19 C20 C21 -0.5(4) . . . . ?
S1 C19 C20 C21 -178.43(19) . . . . ?
C19 C20 C21 C22 1.0(4) . . . . ?
C20 C21 C22 C23 -1.4(4) . . . . ?
C20 C21 C22 N3 174.7(2) . . . . ?
C21 C22 C23 C18 1.2(3) . . . . ?
N3 C22 C23 C18 -174.83(19) . . . . ?
C19 C18 C23 C22 -0.6(3) . . . . ?
C16 C18 C23 C22 176.6(2) . . . . ?
N3 C24 C25 N4 -0.1(3) . . . . ?
N2 C11 N1 C9 0.1(3) . . . . ?
N2 C11 N1 Co1 -176.64(13) . . . . ?
C10 C9 N1 C11 -0.2(3) . . . . ?
C10 C9 N1 Co1 176.68(15) . . . . ?
O1 Co1 N1 C11 -54.7(2) . . . . ?
O3 Co1 N1 C11 -169.74(18) 2_855 . . . ?
N4 Co1 N1 C11 68.89(19) 4_565 . . . ?
O1 Co1 N1 C9 129.12(18) . . . . ?
O3 Co1 N1 C9 14.12(19) 2_855 . . . ?
N4 Co1 N1 C9 -107.25(18) 4_565 . . . ?
N1 C11 N2 C10 0.0(3) . . . . ?
N1 C11 N2 C12 179.13(18) . . . . ?
C9 C10 N2 C11 -0.1(2) . . . . ?
C9 C10 N2 C12 -179.2(2) . . . . ?
C17 C12 N2 C11 39.6(3) . . . . ?
C13 C12 N2 C11 -139.3(2) . . . . ?
C17 C12 N2 C10 -141.4(2) . . . . ?
C13 C12 N2 C10 39.7(3) . . . . ?
N4 C26 N3 C24 0.4(3) . . . . ?
N4 C26 N3 C22 179.7(2) . . . . ?
C25 C24 N3 C26 -0.2(3) . . . . ?
C25 C24 N3 C22 -179.4(2) . . . . ?
C23 C22 N3 C26 112.9(3) . . . . ?
C21 C22 N3 C26 -63.3(3) . . . . ?
C23 C22 N3 C24 -68.1(3) . . . . ?
C21 C22 N3 C24 115.7(3) . . . . ?
N3 C26 N4 C25 -0.5(3) . . . . ?
N3 C26 N4 Co1 175.33(15) . . . 4_566 ?
C24 C25 N4 C26 0.3(3) . . . . ?
C24 C25 N4 Co1 -174.85(18) . . . 4_566 ?
O2 C1 O1 Co1 -0.3(3) . . . . ?
C2 C1 O1 Co1 178.05(15) . . . . ?
O3 Co1 O1 C1 161.23(16) 2_855 . . . ?
N4 Co1 O1 C1 -68.67(18) 4_565 . . . ?
N1 Co1 O1 C1 50.40(18) . . . . ?
O4 C8 O3 Co1 9.3(3) . . . 2_845 ?
C5 C8 O3 Co1 -169.06(14) . . . 2_845 ?
C14 C15 S1 C19 -177.6(2) . . . . ?
C16 C15 S1 C19 1.53(17) . . . . ?
C20 C19 S1 C15 176.7(2) . . . . ?
C18 C19 S1 C15 -1.33(18) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C24 H24 O4 0.93 2.28 3.203(3) 169.2 1_455

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.291
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.047
_database_code_depnum_ccdc_archive 'CCDC 999357'
#######################################################################
#
#                 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
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# 
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#  data retrieval see:
#                         www.ccdc.cam.ac.uk
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#  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         'C32 H20 N4 O6 S2 Zn'
_chemical_formula_sum            'C32 H20 N4 O6 S2 Zn'
_chemical_formula_weight         686.01

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           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                   25.388(5)
_cell_length_b                   10.4704(19)
_cell_length_c                   25.786(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 119.116(5)
_cell_angle_gamma                90.00
_cell_volume                     5988(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9976
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      28.26

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2800
_exptl_absorpt_coefficient_mu    1.012
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7647
_exptl_absorpt_correction_T_max  0.8630
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            20793
_diffrn_reflns_av_R_equivalents  0.0824
_diffrn_reflns_av_sigmaI/netI    0.0679
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.81
_diffrn_reflns_theta_max         25.05
_reflns_number_total             5312
_reflns_number_gt                4561
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 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)+(0.1080P)²+0.0510P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5312
_refine_ls_number_parameters     406
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0515
_refine_ls_wR_factor_ref         0.1545
_refine_ls_wR_factor_gt          0.1477
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.072
_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
C1 C 0.48697(15) 0.3281(3) 0.54438(14) 0.0451(8) Uani 1 1 d . . .
C2 C 0.52703(13) 0.2937(3) 0.60835(13) 0.0370(7) Uani 1 1 d . . .
C3 C 0.52205(14) 0.3583(3) 0.65312(13) 0.0397(7) Uani 1 1 d . . .
H3 H 0.4946 0.4248 0.6434 0.048 Uiso 1 1 calc R . .
C4 C 0.55803(14) 0.3235(3) 0.71228(13) 0.0411(7) Uani 1 1 d . . .
H4 H 0.5545 0.3658 0.7422 0.049 Uiso 1 1 calc R . .
C5 C 0.59896(14) 0.2255(3) 0.72596(14) 0.0370(7) Uani 1 1 d . . .
C6 C 0.60381(14) 0.1597(3) 0.68210(14) 0.0422(7) Uani 1 1 d . . .
H6 H 0.6309 0.0923 0.6919 0.051 Uiso 1 1 calc R . .
C7 C 0.56806(15) 0.1948(3) 0.62350(15) 0.0437(7) Uani 1 1 d . . .
H7 H 0.5716 0.1514 0.5939 0.052 Uiso 1 1 calc R . .
C8 C 0.60614(12) 0.0781(3) 0.81992(12) 0.0361(6) Uani 1 1 d . . .
C9 C 0.58252(16) 0.1182(3) 0.85472(15) 0.0497(8) Uani 1 1 d . . .
H9 H 0.5887 0.2013 0.8693 0.060 Uiso 1 1 calc R . .
C10 C 0.54870(16) 0.0313(4) 0.86803(16) 0.0563(10) Uani 1 1 d . . .
H10 H 0.5327 0.0565 0.8921 0.068 Uiso 1 1 calc R . .
C11 C 0.53897(13) -0.0918(3) 0.84555(14) 0.0449(8) Uani 1 1 d . . .
C12 C 0.56354(13) -0.1301(3) 0.81100(13) 0.0437(7) Uani 1 1 d . . .
H12 H 0.5573 -0.2131 0.7963 0.052 Uiso 1 1 calc R . .
C13 C 0.59703(14) -0.0471(3) 0.79810(14) 0.0431(7) Uani 1 1 d . . .
H13 H 0.6138 -0.0736 0.7749 0.052 Uiso 1 1 calc R . .
C14 C 0.50046(15) -0.1879(4) 0.85870(15) 0.0508(8) Uani 1 1 d . . .
C15 C 0.36615(14) 0.4349(4) 0.31952(13) 0.0469(8) Uani 1 1 d . . .
H15 H 0.3764 0.3959 0.2933 0.056 Uiso 1 1 calc R . .
C16 C 0.32263(15) 0.5211(4) 0.30462(13) 0.0487(8) Uani 1 1 d . . .
H16 H 0.2977 0.5535 0.2668 0.058 Uiso 1 1 calc R . .
C17 C 0.36533(13) 0.4857(3) 0.39948(13) 0.0373(6) Uani 1 1 d . . .
H17 H 0.3746 0.4904 0.4391 0.045 Uiso 1 1 calc R . .
C18 C 0.28105(12) 0.6396(3) 0.36122(12) 0.0344(6) Uani 1 1 d . . .
C19 C 0.26460(15) 0.7527(3) 0.32744(14) 0.0418(8) Uani 1 1 d . . .
H19 H 0.2793 0.7691 0.3013 0.050 Uiso 1 1 calc R . .
C20 C 0.22682(14) 0.8388(3) 0.33307(13) 0.0429(7) Uani 1 1 d . . .
H20 H 0.2164 0.9146 0.3116 0.051 Uiso 1 1 calc R . .
C21 C 0.20457(12) 0.8106(3) 0.37126(13) 0.0372(7) Uani 1 1 d . . .
C22 C 0.22049(12) 0.6970(3) 0.40479(12) 0.0318(6) Uani 1 1 d . . .
C23 C 0.25870(11) 0.6115(3) 0.39891(11) 0.0314(6) Uani 1 1 d . . .
H23 H 0.2692 0.5355 0.4203 0.038 Uiso 1 1 calc R . .
C24 C 0.19123(11) 0.6887(3) 0.44063(12) 0.0307(6) Uani 1 1 d . . .
C25 C 0.15539(12) 0.7956(3) 0.43447(12) 0.0334(6) Uani 1 1 d . . .
C26 C 0.12232(12) 0.8053(3) 0.46402(13) 0.0359(6) Uani 1 1 d . . .
H26 H 0.0993 0.8776 0.4600 0.043 Uiso 1 1 calc R . .
C27 C 0.12443(12) 0.7048(3) 0.49963(12) 0.0348(6) Uani 1 1 d . . .
H27 H 0.1028 0.7093 0.5202 0.042 Uiso 1 1 calc R . .
C28 C 0.15852(12) 0.5974(3) 0.50496(12) 0.0321(6) Uani 1 1 d . . .
C29 C 0.19261(11) 0.5869(3) 0.47648(12) 0.0308(6) Uani 1 1 d . . .
H29 H 0.2157 0.5145 0.4810 0.037 Uiso 1 1 calc R . .
C30 C 0.20310(13) 0.4135(3) 0.57668(14) 0.0419(7) Uani 1 1 d . . .
H30 H 0.2432 0.4193 0.5855 0.050 Uiso 1 1 calc R . .
C31 C 0.17976(14) 0.3274(3) 0.59834(14) 0.0432(7) Uani 1 1 d . . .
H31 H 0.2013 0.2630 0.6252 0.052 Uiso 1 1 calc R . .
C32 C 0.10647(13) 0.4488(3) 0.53905(13) 0.0381(7) Uani 1 1 d . . .
H32 H 0.0684 0.4849 0.5170 0.046 Uiso 1 1 calc R . .
N1 N 0.39351(11) 0.4122(2) 0.37943(11) 0.0384(6) Uani 1 1 d . . .
N2 N 0.32146(11) 0.5531(2) 0.35542(10) 0.0362(5) Uani 1 1 d . . .
N3 N 0.11847(11) 0.3495(2) 0.57428(11) 0.0403(6) Uani 1 1 d . . .
N4 N 0.15666(10) 0.4916(2) 0.53905(11) 0.0347(5) Uani 1 1 d . . .
O1 O 0.44140(14) 0.3927(3) 0.52992(11) 0.0735(8) Uani 1 1 d . . .
O2 O 0.50270(11) 0.2814(3) 0.50837(10) 0.0504(6) Uani 1 1 d . . .
O3 O 0.48647(12) -0.1472(3) 0.89631(12) 0.0651(7) Uani 1 1 d . . .
O4 O 0.48666(16) -0.2888(3) 0.83308(16) 0.0794(9) Uani 1 1 d . . .
O5 O 0.65936(12) 0.2987(3) 0.83627(11) 0.0622(7) Uani 1 1 d . . .
O6 O 0.69824(10) 0.1187(3) 0.80286(12) 0.0602(7) Uani 1 1 d . . .
S1 S 0.15605(3) 0.90700(8) 0.38467(3) 0.0417(2) Uani 1 1 d . . .
S2 S 0.64791(3) 0.18502(8) 0.80093(3) 0.0426(2) Uani 1 1 d . . .
Zn1 Zn 0.445506(14) 0.26430(3) 0.423611(14) 0.03509(17) 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 O1 1.231(4) . ?
C1 O2 1.274(4) . ?
C1 C2 1.501(4) . ?
C2 C7 1.383(5) . ?
C2 C3 1.396(4) . ?
C3 C4 1.392(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.378(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.380(5) . ?
C5 S2 1.767(3) . ?
C6 C7 1.381(5) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.366(4) . ?
C8 C13 1.401(4) . ?
C8 S2 1.767(3) . ?
C9 C10 1.404(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.384(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.373(5) . ?
C11 C14 1.551(5) . ?
C12 C13 1.365(4) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 O4 1.204(5) . ?
C14 O3 1.258(4) . ?
C15 C16 1.331(5) . ?
C15 N1 1.372(4) . ?
C15 H15 0.9300 . ?
C16 N2 1.366(4) . ?
C16 H16 0.9300 . ?
C17 N1 1.316(4) . ?
C17 N2 1.341(4) . ?
C17 H17 0.9300 . ?
C18 C23 1.375(4) . ?
C18 C19 1.407(4) . ?
C18 N2 1.430(4) . ?
C19 C20 1.375(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.385(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.409(4) . ?
C21 S1 1.752(3) . ?
C22 C23 1.381(4) . ?
C22 C24 1.443(4) . ?
C23 H23 0.9300 . ?
C24 C29 1.400(4) . ?
C24 C25 1.402(4) . ?
C25 C26 1.385(4) . ?
C25 S1 1.741(3) . ?
C26 C27 1.380(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.385(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.385(4) . ?
C28 N4 1.429(4) . ?
C29 H29 0.9300 . ?
C30 C31 1.341(4) . ?
C30 N4 1.374(4) . ?
C30 H30 0.9300 . ?
C31 N3 1.386(4) . ?
C31 H31 0.9300 . ?
C32 N3 1.315(4) . ?
C32 N4 1.351(4) . ?
C32 H32 0.9300 . ?
N1 Zn1 1.994(3) . ?
N3 Zn1 2.037(2) 7_556 ?
O2 Zn1 1.957(2) . ?
O3 Zn1 1.948(2) 6_556 ?
O5 S2 1.441(3) . ?
O6 S2 1.433(3) . ?
Zn1 O3 1.948(2) 6 ?
Zn1 N3 2.037(2) 7_556 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 O2 124.9(3) . . ?
O1 C1 C2 119.9(3) . . ?
O2 C1 C2 115.1(3) . . ?
C7 C2 C3 119.2(3) . . ?
C7 C2 C1 120.3(3) . . ?
C3 C2 C1 120.5(3) . . ?
C4 C3 C2 120.3(3) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C5 C4 C3 119.1(3) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C4 C5 C6 121.3(3) . . ?
C4 C5 S2 120.0(2) . . ?
C6 C5 S2 118.7(2) . . ?
C5 C6 C7 119.4(3) . . ?
C5 C6 H6 120.3 . . ?
C7 C6 H6 120.3 . . ?
C6 C7 C2 120.8(3) . . ?
C6 C7 H7 119.6 . . ?
C2 C7 H7 119.6 . . ?
C9 C8 C13 120.8(3) . . ?
C9 C8 S2 120.1(3) . . ?
C13 C8 S2 119.1(2) . . ?
C8 C9 C10 118.5(3) . . ?
C8 C9 H9 120.7 . . ?
C10 C9 H9 120.7 . . ?
C11 C10 C9 120.5(3) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C12 C11 C10 119.9(3) . . ?
C12 C11 C14 119.1(3) . . ?
C10 C11 C14 121.0(3) . . ?
C13 C12 C11 120.4(3) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C12 C13 C8 119.9(3) . . ?
C12 C13 H13 120.0 . . ?
C8 C13 H13 120.0 . . ?
O4 C14 O3 127.2(4) . . ?
O4 C14 C11 119.7(3) . . ?
O3 C14 C11 113.1(3) . . ?
C16 C15 N1 109.7(3) . . ?
C16 C15 H15 125.2 . . ?
N1 C15 H15 125.2 . . ?
C15 C16 N2 107.0(3) . . ?
C15 C16 H16 126.5 . . ?
N2 C16 H16 126.5 . . ?
N1 C17 N2 111.2(2) . . ?
N1 C17 H17 124.4 . . ?
N2 C17 H17 124.4 . . ?
C23 C18 C19 121.2(3) . . ?
C23 C18 N2 120.1(3) . . ?
C19 C18 N2 118.7(2) . . ?
C20 C19 C18 119.9(3) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C19 C20 C21 118.9(3) . . ?
C19 C20 H20 120.6 . . ?
C21 C20 H20 120.6 . . ?
C20 C21 C22 121.4(3) . . ?
C20 C21 S1 126.0(2) . . ?
C22 C21 S1 112.6(2) . . ?
C23 C22 C21 119.1(3) . . ?
C23 C22 C24 129.7(3) . . ?
C21 C22 C24 111.2(3) . . ?
C18 C23 C22 119.5(3) . . ?
C18 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
C29 C24 C25 119.3(3) . . ?
C29 C24 C22 127.9(3) . . ?
C25 C24 C22 112.8(3) . . ?
C26 C25 C24 122.0(3) . . ?
C26 C25 S1 125.6(2) . . ?
C24 C25 S1 112.3(2) . . ?
C27 C26 C25 118.2(3) . . ?
C27 C26 H26 120.9 . . ?
C25 C26 H26 120.9 . . ?
C26 C27 C28 120.3(3) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C27 C28 C29 122.2(3) . . ?
C27 C28 N4 119.0(2) . . ?
C29 C28 N4 118.7(2) . . ?
C28 C29 C24 118.0(3) . . ?
C28 C29 H29 121.0 . . ?
C24 C29 H29 121.0 . . ?
C31 C30 N4 107.0(3) . . ?
C31 C30 H30 126.5 . . ?
N4 C30 H30 126.5 . . ?
C30 C31 N3 109.2(3) . . ?
C30 C31 H31 125.4 . . ?
N3 C31 H31 125.4 . . ?
N3 C32 N4 111.1(3) . . ?
N3 C32 H32 124.4 . . ?
N4 C32 H32 124.4 . . ?
C17 N1 C15 105.5(3) . . ?
C17 N1 Zn1 124.43(19) . . ?
C15 N1 Zn1 127.6(2) . . ?
C17 N2 C16 106.7(3) . . ?
C17 N2 C18 126.0(2) . . ?
C16 N2 C18 127.4(3) . . ?
C32 N3 C31 105.9(2) . . ?
C32 N3 Zn1 124.2(2) . 7_556 ?
C31 N3 Zn1 128.8(2) . 7_556 ?
C32 N4 C30 106.7(2) . . ?
C32 N4 C28 124.8(2) . . ?
C30 N4 C28 128.5(2) . . ?
C1 O2 Zn1 121.6(2) . . ?
C14 O3 Zn1 117.8(3) . 6_556 ?
C25 S1 C21 91.13(14) . . ?
O6 S2 O5 118.44(17) . . ?
O6 S2 C8 109.19(15) . . ?
O5 S2 C8 108.16(16) . . ?
O6 S2 C5 107.15(16) . . ?
O5 S2 C5 108.15(15) . . ?
C8 S2 C5 104.93(14) . . ?
O3 Zn1 O2 102.99(11) 6 . ?
O3 Zn1 N1 127.16(11) 6 . ?
O2 Zn1 N1 119.50(11) . . ?
O3 Zn1 N3 102.37(11) 6 7_556 ?
O2 Zn1 N3 101.05(10) . 7_556 ?
N1 Zn1 N3 98.91(10) . 7_556 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C7 162.3(3) . . . . ?
O2 C1 C2 C7 -14.9(4) . . . . ?
O1 C1 C2 C3 -15.7(5) . . . . ?
O2 C1 C2 C3 167.1(3) . . . . ?
C7 C2 C3 C4 0.1(5) . . . . ?
C1 C2 C3 C4 178.0(3) . . . . ?
C2 C3 C4 C5 0.7(5) . . . . ?
C3 C4 C5 C6 -1.6(5) . . . . ?
C3 C4 C5 S2 176.7(2) . . . . ?
C4 C5 C6 C7 1.7(5) . . . . ?
S2 C5 C6 C7 -176.6(2) . . . . ?
C5 C6 C7 C2 -0.9(5) . . . . ?
C3 C2 C7 C6 0.1(5) . . . . ?
C1 C2 C7 C6 -177.9(3) . . . . ?
C13 C8 C9 C10 -0.2(5) . . . . ?
S2 C8 C9 C10 178.9(2) . . . . ?
C8 C9 C10 C11 -0.9(5) . . . . ?
C9 C10 C11 C12 1.4(5) . . . . ?
C9 C10 C11 C14 -178.6(3) . . . . ?
C10 C11 C12 C13 -0.7(5) . . . . ?
C14 C11 C12 C13 179.2(3) . . . . ?
C11 C12 C13 C8 -0.3(4) . . . . ?
C9 C8 C13 C12 0.8(4) . . . . ?
S2 C8 C13 C12 -178.3(2) . . . . ?
C12 C11 C14 O4 -8.8(5) . . . . ?
C10 C11 C14 O4 171.2(4) . . . . ?
C12 C11 C14 O3 172.0(3) . . . . ?
C10 C11 C14 O3 -8.0(4) . . . . ?
N1 C15 C16 N2 -0.8(4) . . . . ?
C23 C18 C19 C20 1.8(4) . . . . ?
N2 C18 C19 C20 -178.7(3) . . . . ?
C18 C19 C20 C21 -1.4(5) . . . . ?
C19 C20 C21 C22 0.8(4) . . . . ?
C19 C20 C21 S1 -180.0(2) . . . . ?
C20 C21 C22 C23 -0.6(4) . . . . ?
S1 C21 C22 C23 -179.9(2) . . . . ?
C20 C21 C22 C24 -179.4(3) . . . . ?
S1 C21 C22 C24 1.3(3) . . . . ?
C19 C18 C23 C22 -1.5(4) . . . . ?
N2 C18 C23 C22 178.9(2) . . . . ?
C21 C22 C23 C18 0.9(4) . . . . ?
C24 C22 C23 C18 179.4(3) . . . . ?
C23 C22 C24 C29 -3.3(4) . . . . ?
C21 C22 C24 C29 175.3(3) . . . . ?
C23 C22 C24 C25 -179.8(3) . . . . ?
C21 C22 C24 C25 -1.2(3) . . . . ?
C29 C24 C25 C26 1.7(4) . . . . ?
C22 C24 C25 C26 178.5(2) . . . . ?
C29 C24 C25 S1 -176.3(2) . . . . ?
C22 C24 C25 S1 0.6(3) . . . . ?
C24 C25 C26 C27 -1.1(4) . . . . ?
S1 C25 C26 C27 176.5(2) . . . . ?
C25 C26 C27 C28 -0.4(4) . . . . ?
C26 C27 C28 C29 1.5(4) . . . . ?
C26 C27 C28 N4 -176.0(2) . . . . ?
C27 C28 C29 C24 -0.9(4) . . . . ?
N4 C28 C29 C24 176.5(2) . . . . ?
C25 C24 C29 C28 -0.6(4) . . . . ?
C22 C24 C29 C28 -176.9(2) . . . . ?
N4 C30 C31 N3 0.5(4) . . . . ?
N2 C17 N1 C15 0.3(3) . . . . ?
N2 C17 N1 Zn1 -162.79(19) . . . . ?
C16 C15 N1 C17 0.3(4) . . . . ?
C16 C15 N1 Zn1 162.7(2) . . . . ?
N1 C17 N2 C16 -0.8(3) . . . . ?
N1 C17 N2 C18 178.3(2) . . . . ?
C15 C16 N2 C17 0.9(4) . . . . ?
C15 C16 N2 C18 -178.1(3) . . . . ?
C23 C18 N2 C17 -38.5(4) . . . . ?
C19 C18 N2 C17 142.0(3) . . . . ?
C23 C18 N2 C16 140.4(3) . . . . ?
C19 C18 N2 C16 -39.2(4) . . . . ?
N4 C32 N3 C31 0.1(3) . . . . ?
N4 C32 N3 Zn1 -168.46(19) . . . 7_556 ?
C30 C31 N3 C32 -0.4(4) . . . . ?
C30 C31 N3 Zn1 167.5(2) . . . 7_556 ?
N3 C32 N4 C30 0.2(3) . . . . ?
N3 C32 N4 C28 179.4(2) . . . . ?
C31 C30 N4 C32 -0.4(3) . . . . ?
C31 C30 N4 C28 -179.6(3) . . . . ?
C27 C28 N4 C32 39.9(4) . . . . ?
C29 C28 N4 C32 -137.6(3) . . . . ?
C27 C28 N4 C30 -141.0(3) . . . . ?
C29 C28 N4 C30 41.4(4) . . . . ?
O1 C1 O2 Zn1 -17.9(5) . . . . ?
C2 C1 O2 Zn1 159.2(2) . . . . ?
O4 C14 O3 Zn1 7.3(5) . . . 6_556 ?
C11 C14 O3 Zn1 -173.60(19) . . . 6_556 ?
C26 C25 S1 C21 -177.7(3) . . . . ?
C24 C25 S1 C21 0.1(2) . . . . ?
C20 C21 S1 C25 179.9(3) . . . . ?
C22 C21 S1 C25 -0.9(2) . . . . ?
C9 C8 S2 O6 140.5(3) . . . . ?
C13 C8 S2 O6 -40.4(3) . . . . ?
C9 C8 S2 O5 10.3(3) . . . . ?
C13 C8 S2 O5 -170.6(2) . . . . ?
C9 C8 S2 C5 -105.0(3) . . . . ?
C13 C8 S2 C5 74.2(3) . . . . ?
C4 C5 S2 O6 -158.5(3) . . . . ?
C6 C5 S2 O6 19.8(3) . . . . ?
C4 C5 S2 O5 -29.8(3) . . . . ?
C6 C5 S2 O5 148.5(3) . . . . ?
C4 C5 S2 C8 85.5(3) . . . . ?
C6 C5 S2 C8 -96.2(3) . . . . ?
C1 O2 Zn1 O3 -164.5(3) . . . 6 ?
C1 O2 Zn1 N1 48.1(3) . . . . ?
C1 O2 Zn1 N3 -58.8(3) . . . 7_556 ?
C17 N1 Zn1 O3 177.7(2) . . . 6 ?
C15 N1 Zn1 O3 18.4(3) . . . 6 ?
C17 N1 Zn1 O2 -43.5(3) . . . . ?
C15 N1 Zn1 O2 157.2(2) . . . . ?
C17 N1 Zn1 N3 64.7(3) . . . 7_556 ?
C15 N1 Zn1 N3 -94.7(3) . . . 7_556 ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.062 0.750 10 7 ' '
2 0.250 0.250 0.500 71 17 ' '
3 0.750 0.250 0.000 71 17 ' '
4 0.326 0.132 0.283 13 1 ' '
5 0.674 0.132 0.217 13 1 ' '
6 0.174 0.368 0.717 13 1 ' '
7 0.826 0.368 0.783 13 1 ' '
8 0.500 0.437 0.250 10 7 ' '
9 0.500 0.562 0.750 10 7 ' '
10 0.250 0.750 0.000 71 17 ' '
11 0.750 0.750 0.500 71 17 ' '
12 0.174 0.632 0.217 13 1 ' '
13 0.826 0.632 0.283 13 1 ' '
14 0.326 0.868 0.783 13 1 ' '
15 0.674 0.868 0.717 13 1 ' '
16 0.000 0.937 0.250 10 7 ' '

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.027
_refine_diff_density_min         -0.716
_refine_diff_density_rms         0.106
_database_code_depnum_ccdc_archive 'CCDC 999358'
