# Electronic Supplementary Material (ESI) for CrystEngComm
# This journal is © The Royal Society of Chemistry 2013

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#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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data_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H24 N3 O7.50 S Zn'
_chemical_formula_weight         571.92

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           ?
_symmetry_space_group_name_H-M   ?

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

_cell_length_a                   18.768(9)
_cell_length_b                   28.890(14)
_cell_length_c                   9.479(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5140(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.27
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2360
_exptl_absorpt_coefficient_mu    1.087
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.6904
_exptl_absorpt_correction_T_max  0.7593
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15482
_diffrn_reflns_av_R_equivalents  0.0586
_diffrn_reflns_av_sigmaI/netI    0.0685
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.17
_diffrn_reflns_theta_max         26.00
_reflns_number_total             5045
_reflns_number_gt                4724
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
; 
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F^2^, conventional R-factors R are based 
 on F, with F set to zero for negative F^2^. The threshold expression of 
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F^2^ 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/[\s^2^(Fo^2^)+(0.0581P)^2^+69.6617P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.19(4)
_refine_ls_number_reflns         5045
_refine_ls_number_parameters     314
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0933
_refine_ls_R_factor_gt           0.0900
_refine_ls_wR_factor_ref         0.2358
_refine_ls_wR_factor_gt          0.2343
_refine_ls_goodness_of_fit_ref   1.205
_refine_ls_restrained_S_all      1.205
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn -0.05682(5) -0.23482(3) 0.63948(10) 0.0312(3) Uani 1 1 d . . .
S1 S 0.0741(2) 0.06072(16) 0.1166(5) 0.0909(14) Uani 1 1 d . . .
O1 O 0.0113(4) -0.1861(3) 0.5682(9) 0.051(2) Uani 1 1 d . . .
O2 O 0.0975(4) -0.1857(3) 0.7214(9) 0.055(2) Uani 1 1 d . . .
O3 O 0.4045(5) 0.2166(3) -0.2327(9) 0.060(2) Uani 1 1 d . . .
O4 O 0.4875(5) 0.2152(3) -0.0656(10) 0.071(3) Uani 1 1 d . . .
O5 O -0.1304(4) -0.2421(3) 0.4916(8) 0.058(2) Uani 1 1 d . . .
N1 N 0.0907(5) 0.0163(4) 0.2128(13) 0.069(3) Uani 1 1 d . . .
N2 N 0.1532(6) 0.0783(4) 0.0818(12) 0.069(3) Uani 1 1 d . . .
N3 N -0.1854(7) -0.2495(4) 0.2858(12) 0.076(3) Uani 1 1 d . . .
C1 C 0.0662(5) -0.1714(3) 0.6155(9) 0.033(2) Uani 1 1 d . . .
C2 C 0.1008(5) -0.1321(3) 0.5352(11) 0.036(2) Uani 1 1 d . . .
C3 C 0.0671(6) -0.1131(4) 0.4176(11) 0.047(2) Uani 1 1 d . . .
H3A H 0.0225 -0.1240 0.3912 0.056 Uiso 1 1 calc R . .
C4 C 0.0988(6) -0.0782(4) 0.3392(14) 0.056(3) Uani 1 1 d . . .
H4A H 0.0755 -0.0661 0.2609 0.067 Uiso 1 1 calc R . .
C5 C 0.1663(6) -0.0612(4) 0.3779(12) 0.048(3) Uani 1 1 d . . .
C6 C 0.1988(5) -0.0800(4) 0.4948(13) 0.047(3) Uani 1 1 d . . .
H6A H 0.2433 -0.0689 0.5213 0.056 Uiso 1 1 calc R . .
C7 C 0.1676(5) -0.1152(3) 0.5752(13) 0.045(3) Uani 1 1 d . . .
H7A H 0.1909 -0.1271 0.6538 0.054 Uiso 1 1 calc R . .
C8 C 0.2020(5) -0.0228(3) 0.2975(12) 0.040(2) Uani 1 1 d . . .
C9 C 0.1618(6) 0.0118(4) 0.2199(13) 0.047(3) Uani 1 1 d . . .
C10 C 0.1976(7) 0.0480(4) 0.1435(14) 0.055(3) Uani 1 1 d . . .
C11 C 0.2745(6) 0.0515(3) 0.1449(14) 0.052(3) Uani 1 1 d . . .
C12 C 0.3103(6) 0.0173(4) 0.2188(14) 0.053(3) Uani 1 1 d . . .
H12A H 0.3598 0.0176 0.2215 0.063 Uiso 1 1 calc R . .
C13 C 0.2728(7) -0.0178(4) 0.2900(14) 0.056(3) Uani 1 1 d . . .
H13A H 0.3001 -0.0399 0.3366 0.068 Uiso 1 1 calc R . .
C14 C 0.3130(8) 0.0907(4) 0.0747(13) 0.057(3) Uani 1 1 d . . .
C15 C 0.3772(7) 0.1060(4) 0.1354(16) 0.063(3) Uani 1 1 d . . .
H15A H 0.3955 0.0923 0.2164 0.076 Uiso 1 1 calc R . .
C16 C 0.4120(7) 0.1422(4) 0.0704(13) 0.059(3) Uani 1 1 d . . .
H16A H 0.4548 0.1526 0.1085 0.071 Uiso 1 1 calc R . .
C17 C 0.3864(7) 0.1633(4) -0.0470(12) 0.052(3) Uani 1 1 d . . .
C18 C 0.3246(10) 0.1490(5) -0.1058(16) 0.089(5) Uani 1 1 d . . .
H18A H 0.3062 0.1639 -0.1848 0.107 Uiso 1 1 calc R . .
C19 C 0.2885(8) 0.1112(4) -0.0449(13) 0.065(4) Uani 1 1 d . . .
H19A H 0.2473 0.1000 -0.0874 0.078 Uiso 1 1 calc R . .
C20 C 0.4278(5) 0.2017(3) -0.1192(13) 0.043(3) Uani 1 1 d . . .
C21 C -0.1208(18) -0.1825(11) 0.344(4) 0.200(14) Uiso 1 1 d . . .
H21A H -0.1203 -0.1631 0.4263 0.300 Uiso 1 1 calc R . .
H21B H -0.1524 -0.1695 0.2748 0.300 Uiso 1 1 calc R . .
H21C H -0.0736 -0.1843 0.3055 0.300 Uiso 1 1 calc R . .
C22 C -0.1451(10) -0.2285(7) 0.3822(18) 0.103(6) Uani 1 1 d . . .
C23 C -0.2207(12) -0.2923(8) 0.311(3) 0.161(12) Uani 1 1 d . . .
H23A H -0.2045 -0.3051 0.3992 0.242 Uiso 1 1 calc R . .
H23B H -0.2102 -0.3136 0.2362 0.242 Uiso 1 1 calc R . .
H23C H -0.2712 -0.2872 0.3158 0.242 Uiso 1 1 calc R . .
C24 C -0.1965(16) -0.2344(11) 0.140(2) 0.209(16) Uani 1 1 d . . .
H24A H -0.1953 -0.2012 0.1362 0.314 Uiso 1 1 calc R . .
H24B H -0.2419 -0.2453 0.1077 0.314 Uiso 1 1 calc R . .
H24C H -0.1595 -0.2468 0.0816 0.314 Uiso 1 1 calc R . .
O1W O 0.0450(16) 0.4579(10) 0.901(3) 0.125(9) Uiso 0.50 1 d P . .
O2W O 0.039(2) 0.4311(14) 1.087(4) 0.191(17) Uiso 0.50 1 d P . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zn1 0.0382(5) 0.0228(4) 0.0327(4) -0.0002(4) 0.0093(4) -0.0040(4)
S1 0.061(2) 0.110(3) 0.102(3) 0.059(3) 0.009(2) 0.022(2)
O1 0.036(4) 0.058(4) 0.060(5) 0.011(4) 0.009(4) -0.023(4)
O2 0.051(5) 0.054(5) 0.060(5) 0.019(4) 0.013(4) -0.006(4)
O3 0.089(6) 0.040(4) 0.051(5) 0.019(4) 0.023(4) -0.032(4)
O4 0.079(7) 0.055(5) 0.079(6) 0.033(5) 0.005(5) -0.041(5)
O5 0.050(4) 0.075(6) 0.048(4) 0.007(4) -0.026(3) 0.009(4)
N1 0.030(5) 0.087(8) 0.089(8) 0.033(7) 0.004(5) 0.004(5)
N2 0.069(7) 0.073(7) 0.065(6) 0.039(6) 0.019(6) 0.016(6)
N3 0.089(8) 0.078(8) 0.061(6) -0.014(6) -0.025(6) -0.010(6)
C1 0.030(5) 0.031(4) 0.038(5) 0.012(4) 0.015(4) 0.013(4)
C2 0.024(4) 0.039(5) 0.046(5) 0.011(4) 0.017(4) -0.009(4)
C3 0.037(6) 0.054(6) 0.050(5) 0.016(5) 0.004(5) -0.019(5)
C4 0.039(6) 0.068(7) 0.060(8) 0.028(6) 0.013(5) -0.008(5)
C5 0.053(6) 0.040(5) 0.050(6) 0.010(5) 0.013(5) -0.008(5)
C6 0.017(4) 0.049(6) 0.073(8) 0.016(6) 0.009(5) -0.011(4)
C7 0.023(4) 0.040(5) 0.073(7) 0.026(5) 0.010(5) -0.005(4)
C8 0.024(4) 0.038(5) 0.059(6) 0.016(5) 0.006(4) 0.005(4)
C9 0.039(5) 0.044(6) 0.059(7) 0.022(5) -0.002(5) -0.003(5)
C10 0.073(8) 0.041(5) 0.052(6) 0.017(6) 0.026(7) 0.002(5)
C11 0.057(6) 0.041(5) 0.058(6) 0.025(6) 0.017(6) 0.003(5)
C12 0.037(6) 0.042(6) 0.079(8) 0.013(6) 0.024(6) -0.004(5)
C13 0.064(7) 0.031(5) 0.074(8) 0.016(5) 0.017(6) -0.001(5)
C14 0.092(10) 0.029(5) 0.050(7) 0.006(5) 0.026(7) -0.017(6)
C15 0.068(8) 0.051(6) 0.070(8) 0.029(7) 0.009(8) -0.005(6)
C16 0.063(8) 0.051(6) 0.063(7) 0.020(6) -0.006(6) -0.024(6)
C17 0.070(8) 0.038(5) 0.049(6) 0.008(5) 0.015(6) -0.016(5)
C18 0.133(15) 0.066(8) 0.068(10) 0.019(7) -0.015(9) -0.040(9)
C19 0.085(10) 0.060(7) 0.050(7) 0.019(6) -0.003(7) -0.029(7)
C20 0.041(6) 0.028(4) 0.060(7) -0.003(5) 0.019(5) -0.016(4)
C22 0.128(14) 0.099(12) 0.081(11) 0.017(10) -0.037(10) -0.051(11)
C23 0.093(15) 0.14(2) 0.25(4) -0.03(2) 0.023(19) -0.047(14)
C24 0.27(3) 0.25(3) 0.108(16) 0.10(2) -0.10(2) -0.12(3)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O5 1.979(7) . ?
Zn1 O3 1.992(6) 5_446 ?
Zn1 O1 2.019(7) . ?
Zn1 O4 2.065(7) 8_545 ?
Zn1 O2 2.081(7) 4_556 ?
Zn1 Zn1 2.990(2) 4_556 ?
S1 N2 1.603(12) . ?
S1 N1 1.605(11) . ?
O1 C1 1.201(12) . ?
O2 C1 1.235(12) . ?
O2 Zn1 2.081(7) 4_556 ?
O3 C20 1.238(14) . ?
O3 Zn1 1.992(6) 5_554 ?
O4 C20 1.291(14) . ?
O4 Zn1 2.065(7) 8 ?
O5 C22 1.142(17) . ?
N1 C9 1.343(14) . ?
N2 C10 1.344(15) . ?
N3 C22 1.332(18) . ?
N3 C23 1.43(2) . ?
N3 C24 1.46(2) . ?
C1 C2 1.513(12) . ?
C2 C3 1.394(14) . ?
C2 C7 1.399(14) . ?
C3 C4 1.386(14) . ?
C3 H3A 0.9300 . ?
C4 C5 1.407(16) . ?
C4 H4A 0.9300 . ?
C5 C6 1.377(16) . ?
C5 C8 1.503(13) . ?
C6 C7 1.397(13) . ?
C6 H6A 0.9300 . ?
C7 H7A 0.9300 . ?
C8 C13 1.338(16) . ?
C8 C9 1.452(13) . ?
C9 C10 1.439(14) . ?
C10 C11 1.445(17) . ?
C11 C12 1.385(16) . ?
C11 C14 1.499(13) . ?
C12 C13 1.407(14) . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9300 . ?
C14 C19 1.359(18) . ?
C14 C15 1.407(19) . ?
C15 C16 1.379(15) . ?
C15 H15A 0.9300 . ?
C16 C17 1.356(17) . ?
C16 H16A 0.9300 . ?
C17 C18 1.35(2) . ?
C17 C20 1.520(13) . ?
C18 C19 1.410(17) . ?
C18 H18A 0.9300 . ?
C19 H19A 0.9300 . ?
C21 C22 1.45(3) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Zn1 O3 95.8(4) . 5_446 ?
O5 Zn1 O1 106.2(3) . . ?
O3 Zn1 O1 157.9(4) 5_446 . ?
O5 Zn1 O4 97.2(4) . 8_545 ?
O3 Zn1 O4 86.7(4) 5_446 8_545 ?
O1 Zn1 O4 88.6(3) . 8_545 ?
O5 Zn1 O2 105.4(4) . 4_556 ?
O3 Zn1 O2 87.8(3) 5_446 4_556 ?
O1 Zn1 O2 88.2(4) . 4_556 ?
O4 Zn1 O2 157.2(4) 8_545 4_556 ?
O5 Zn1 Zn1 173.8(3) . 4_556 ?
O3 Zn1 Zn1 80.4(3) 5_446 4_556 ?
O1 Zn1 Zn1 77.5(2) . 4_556 ?
O4 Zn1 Zn1 77.8(3) 8_545 4_556 ?
O2 Zn1 Zn1 79.5(3) 4_556 4_556 ?
N2 S1 N1 101.1(5) . . ?
C1 O1 Zn1 131.7(7) . . ?
C1 O2 Zn1 124.8(7) . 4_556 ?
C20 O3 Zn1 130.1(7) . 5_554 ?
C20 O4 Zn1 128.6(7) . 8 ?
C22 O5 Zn1 140.8(11) . . ?
C9 N1 S1 107.4(8) . . ?
C10 N2 S1 106.1(8) . . ?
C22 N3 C23 122.8(17) . . ?
C22 N3 C24 126.4(16) . . ?
C23 N3 C24 110.7(18) . . ?
O1 C1 O2 126.3(9) . . ?
O1 C1 C2 116.4(8) . . ?
O2 C1 C2 117.2(9) . . ?
C3 C2 C7 119.0(8) . . ?
C3 C2 C1 120.3(8) . . ?
C7 C2 C1 120.7(9) . . ?
C4 C3 C2 121.4(10) . . ?
C4 C3 H3A 119.3 . . ?
C2 C3 H3A 119.3 . . ?
C3 C4 C5 120.0(11) . . ?
C3 C4 H4A 120.0 . . ?
C5 C4 H4A 120.0 . . ?
C6 C5 C4 118.1(9) . . ?
C6 C5 C8 120.2(10) . . ?
C4 C5 C8 121.8(10) . . ?
C5 C6 C7 122.7(10) . . ?
C5 C6 H6A 118.6 . . ?
C7 C6 H6A 118.6 . . ?
C6 C7 C2 118.8(10) . . ?
C6 C7 H7A 120.6 . . ?
C2 C7 H7A 120.6 . . ?
C13 C8 C9 114.5(9) . . ?
C13 C8 C5 123.3(10) . . ?
C9 C8 C5 122.2(9) . . ?
N1 C9 C10 111.7(10) . . ?
N1 C9 C8 127.5(9) . . ?
C10 C9 C8 120.8(10) . . ?
N2 C10 C9 113.8(11) . . ?
N2 C10 C11 125.2(10) . . ?
C9 C10 C11 120.9(10) . . ?
C12 C11 C10 116.0(9) . . ?
C12 C11 C14 121.9(11) . . ?
C10 C11 C14 122.1(10) . . ?
C11 C12 C13 120.9(11) . . ?
C11 C12 H12A 119.5 . . ?
C13 C12 H12A 119.5 . . ?
C8 C13 C12 126.8(11) . . ?
C8 C13 H13A 116.6 . . ?
C12 C13 H13A 116.6 . . ?
C19 C14 C15 119.6(11) . . ?
C19 C14 C11 122.4(13) . . ?
C15 C14 C11 118.0(11) . . ?
C16 C15 C14 117.5(12) . . ?
C16 C15 H15A 121.2 . . ?
C14 C15 H15A 121.2 . . ?
C17 C16 C15 122.6(12) . . ?
C17 C16 H16A 118.7 . . ?
C15 C16 H16A 118.7 . . ?
C18 C17 C16 120.5(11) . . ?
C18 C17 C20 118.4(11) . . ?
C16 C17 C20 121.0(11) . . ?
C17 C18 C19 118.7(14) . . ?
C17 C18 H18A 120.7 . . ?
C19 C18 H18A 120.7 . . ?
C14 C19 C18 121.1(13) . . ?
C14 C19 H19A 119.4 . . ?
C18 C19 H19A 119.4 . . ?
O3 C20 O4 123.0(9) . . ?
O3 C20 C17 117.6(10) . . ?
O4 C20 C17 119.2(11) . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O5 C22 N3 127.2(16) . . ?
O5 C22 C21 118(2) . . ?
N3 C22 C21 115(2) . . ?
N3 C23 H23A 109.5 . . ?
N3 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N3 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N3 C24 H24A 109.5 . . ?
N3 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N3 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O5 Zn1 O1 C1 -175.5(9) . . . . ?
O3 Zn1 O1 C1 -0.6(16) 5_446 . . . ?
O4 Zn1 O1 C1 -78.4(10) 8_545 . . . ?
O2 Zn1 O1 C1 79.0(10) 4_556 . . . ?
Zn1 Zn1 O1 C1 -0.6(9) 4_556 . . . ?
O3 Zn1 O5 C22 -176(2) 5_446 . . . ?
O1 Zn1 O5 C22 2(2) . . . . ?
O4 Zn1 O5 C22 -89(2) 8_545 . . . ?
O2 Zn1 O5 C22 94(2) 4_556 . . . ?
Zn1 Zn1 O5 C22 -124(3) 4_556 . . . ?
N2 S1 N1 C9 -1.8(12) . . . . ?
N1 S1 N2 C10 1.8(11) . . . . ?
Zn1 O1 C1 O2 4.9(16) . . . . ?
Zn1 O1 C1 C2 -176.4(7) . . . . ?
Zn1 O2 C1 O1 -7.4(15) 4_556 . . . ?
Zn1 O2 C1 C2 173.8(6) 4_556 . . . ?
O1 C1 C2 C3 3.4(14) . . . . ?
O2 C1 C2 C3 -177.7(10) . . . . ?
O1 C1 C2 C7 -174.7(10) . . . . ?
O2 C1 C2 C7 4.1(14) . . . . ?
C7 C2 C3 C4 0.6(17) . . . . ?
C1 C2 C3 C4 -177.6(10) . . . . ?
C2 C3 C4 C5 -0.2(19) . . . . ?
C3 C4 C5 C6 -0.3(18) . . . . ?
C3 C4 C5 C8 -178.8(11) . . . . ?
C4 C5 C6 C7 0.2(18) . . . . ?
C8 C5 C6 C7 178.8(11) . . . . ?
C5 C6 C7 C2 0.2(18) . . . . ?
C3 C2 C7 C6 -0.6(16) . . . . ?
C1 C2 C7 C6 177.5(9) . . . . ?
C6 C5 C8 C13 29.4(18) . . . . ?
C4 C5 C8 C13 -152.1(13) . . . . ?
C6 C5 C8 C9 -151.3(12) . . . . ?
C4 C5 C8 C9 27.2(18) . . . . ?
S1 N1 C9 C10 1.3(15) . . . . ?
S1 N1 C9 C8 178.6(11) . . . . ?
C13 C8 C9 N1 -177.5(14) . . . . ?
C5 C8 C9 N1 3(2) . . . . ?
C13 C8 C9 C10 -0.4(18) . . . . ?
C5 C8 C9 C10 -179.7(11) . . . . ?
S1 N2 C10 C9 -1.2(14) . . . . ?
S1 N2 C10 C11 -177.0(12) . . . . ?
N1 C9 C10 N2 0.0(17) . . . . ?
C8 C9 C10 N2 -177.5(12) . . . . ?
N1 C9 C10 C11 175.9(13) . . . . ?
C8 C9 C10 C11 -2(2) . . . . ?
N2 C10 C11 C12 177.8(12) . . . . ?
C9 C10 C11 C12 2(2) . . . . ?
N2 C10 C11 C14 0(2) . . . . ?
C9 C10 C11 C14 -175.7(11) . . . . ?
C10 C11 C12 C13 -1.3(19) . . . . ?
C14 C11 C12 C13 176.8(12) . . . . ?
C9 C8 C13 C12 2(2) . . . . ?
C5 C8 C13 C12 -179.1(12) . . . . ?
C11 C12 C13 C8 -1(2) . . . . ?
C12 C11 C14 C19 148.9(14) . . . . ?
C10 C11 C14 C19 -33.2(19) . . . . ?
C12 C11 C14 C15 -30.5(18) . . . . ?
C10 C11 C14 C15 147.5(14) . . . . ?
C19 C14 C15 C16 1(2) . . . . ?
C11 C14 C15 C16 -179.7(12) . . . . ?
C14 C15 C16 C17 1(2) . . . . ?
C15 C16 C17 C18 0(2) . . . . ?
C15 C16 C17 C20 -177.4(12) . . . . ?
C16 C17 C18 C19 -2(2) . . . . ?
C20 C17 C18 C19 175.5(13) . . . . ?
C15 C14 C19 C18 -3(2) . . . . ?
C11 C14 C19 C18 177.7(14) . . . . ?
C17 C18 C19 C14 3(2) . . . . ?
Zn1 O3 C20 O4 -3.6(17) 5_554 . . . ?
Zn1 O3 C20 C17 -178.8(8) 5_554 . . . ?
Zn1 O4 C20 O3 3.6(17) 8 . . . ?
Zn1 O4 C20 C17 178.7(8) 8 . . . ?
C18 C17 C20 O3 -3.5(18) . . . . ?
C16 C17 C20 O3 173.7(12) . . . . ?
C18 C17 C20 O4 -178.9(13) . . . . ?
C16 C17 C20 O4 -1.7(17) . . . . ?
Zn1 O5 C22 N3 156.7(13) . . . . ?
Zn1 O5 C22 C21 -27(4) . . . . ?
C23 N3 C22 O5 4(3) . . . . ?
C24 N3 C22 O5 -172(2) . . . . ?
C23 N3 C22 C21 -173(2) . . . . ?
C24 N3 C22 C21 11(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.075
_refine_diff_density_min         -1.634
_refine_diff_density_rms         0.136
#End of Crystallographic Information File _database_code_depnum_ccdc_archive 'CCDC 936264'