# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_123
_database_code_depnum_ccdc_archive 'CCDC 1035800'
_audit_update_record             
;
2014-11-25 deposited with the CCDC.
2015-04-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H15 N O4 S Zn'
_chemical_formula_sum            'C26 H15 N O4 S Zn'
_chemical_formula_weight         502.82

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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                   7.9902(17)
_cell_length_b                   11.043(2)
_cell_length_c                   13.430(4)
_cell_angle_alpha                105.463(6)
_cell_angle_beta                 102.922(6)
_cell_angle_gamma                107.508(4)
_cell_volume                     1028.0(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1283
_cell_measurement_theta_min      2.77
_cell_measurement_theta_max      24.50

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             512
_exptl_absorpt_coefficient_mu    1.333
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7581
_exptl_absorpt_correction_T_max  0.8251
_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            5395
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_sigmaI/netI    0.0603
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.07
_diffrn_reflns_theta_max         25.05
_reflns_number_total             3559
_reflns_number_gt                2758
_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)+(0.0700P)²+0.0700P] 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         3559
_refine_ls_number_parameters     298
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0446
_refine_ls_wR_factor_ref         0.1249
_refine_ls_wR_factor_gt          0.1089
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_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
C42 C 1.3431(5) 0.4941(4) 0.4223(3) 0.0275(9) Uani 1 1 d . . .
C39 C 1.1796(5) 0.4877(4) 0.3395(3) 0.0278(9) Uani 1 1 d . . .
C38 C 1.0003(6) 0.4089(5) 0.3271(4) 0.0372(11) Uani 1 1 d . . .
H38 H 0.9796 0.3580 0.3714 0.045 Uiso 1 1 calc R . .
C40 C 1.2002(6) 0.5582(5) 0.2689(3) 0.0334(10) Uani 1 1 d . . .
H40 H 1.3186 0.6117 0.2736 0.040 Uiso 1 1 calc R . .
C37 C 0.8503(6) 0.4054(5) 0.2484(4) 0.0369(11) Uani 1 1 d . . .
H37 H 0.7302 0.3533 0.2422 0.044 Uiso 1 1 calc R . .
C41 C 1.0461(6) 0.5498(4) 0.1914(3) 0.0310(10) Uani 1 1 d . . .
H41 H 1.0636 0.5982 0.1450 0.037 Uiso 1 1 calc R . .
N1 N 0.8739(4) 0.4750(4) 0.1812(3) 0.0282(8) Uani 1 1 d . . .
Zn1 Zn 0.64758(6) 0.47621(5) 0.07247(4) 0.02589(17) Uani 1 1 d . . .
S1 S 0.20425(18) 0.13803(12) 0.40113(9) 0.0428(3) Uani 1 1 d . . .
O1 O 0.2162(4) 0.3899(3) -0.0081(2) 0.0382(8) Uani 1 1 d . . .
O2 O 0.4343(4) 0.3552(3) 0.1044(3) 0.0401(8) Uani 1 1 d . . .
C1 C 0.2665(6) 0.3356(4) 0.0581(3) 0.0277(9) Uani 1 1 d . . .
C2 C 0.1205(6) 0.2394(4) 0.0824(3) 0.0288(9) Uani 1 1 d . . .
C3 C 0.1675(6) 0.1846(4) 0.1615(4) 0.0330(10) Uani 1 1 d . . .
H3 H 0.2919 0.2115 0.2019 0.040 Uiso 1 1 calc R . .
C4 C 0.0298(6) 0.0892(5) 0.1812(4) 0.0354(10) Uani 1 1 d . . .
C5 C -0.1532(7) 0.0485(6) 0.1199(4) 0.0528(14) Uani 1 1 d . . .
H5 H -0.2449 -0.0174 0.1305 0.063 Uiso 1 1 calc R . .
C6 C -0.2027(7) 0.1043(6) 0.0428(5) 0.0605(17) Uani 1 1 d . . .
H6 H -0.3274 0.0773 0.0031 0.073 Uiso 1 1 calc R . .
C7 C -0.0665(7) 0.2009(5) 0.0242(4) 0.0462(13) Uani 1 1 d . . .
H7 H -0.1004 0.2394 -0.0268 0.055 Uiso 1 1 calc R . .
C8 C 0.0774(6) 0.0328(5) 0.2670(4) 0.0372(11) Uani 1 1 d . . .
C9 C 0.0300(7) -0.0995(5) 0.2569(4) 0.0419(12) Uani 1 1 d . . .
H9 H -0.0392 -0.1717 0.1909 0.050 Uiso 1 1 calc R . .
C10 C 0.0968(7) -0.1166(5) 0.3570(4) 0.0420(12) Uani 1 1 d . . .
H10 H 0.0750 -0.2015 0.3632 0.050 Uiso 1 1 calc R . .
C11 C 0.1961(6) 0.0026(5) 0.4434(4) 0.0371(11) Uani 1 1 d . . .
C12 C 0.2938(6) 0.0236(5) 0.5567(4) 0.0348(10) Uani 1 1 d . . .
C13 C 0.3359(6) 0.1423(5) 0.6425(3) 0.0342(10) Uani 1 1 d . . .
H13 H 0.2952 0.2085 0.6285 0.041 Uiso 1 1 calc R . .
C14 C 0.4376(6) 0.1653(4) 0.7491(3) 0.0309(10) Uani 1 1 d . . .
C15 C 0.4973(6) 0.0669(5) 0.7704(4) 0.0423(12) Uani 1 1 d . . .
H15 H 0.5684 0.0820 0.8408 0.051 Uiso 1 1 calc R . .
C16 C 0.4505(8) -0.0546(5) 0.6858(4) 0.0487(13) Uani 1 1 d . . .
H16 H 0.4864 -0.1223 0.7007 0.058 Uiso 1 1 calc R . .
C17 C 0.3521(7) -0.0762(5) 0.5807(4) 0.0459(12) Uani 1 1 d . . .
H17 H 0.3239 -0.1577 0.5248 0.055 Uiso 1 1 calc R . .
C43 C 1.6607(6) 0.5070(5) 0.4750(3) 0.0344(10) Uani 1 1 d . . .
C44 C 1.5083(6) 0.5011(4) 0.3977(3) 0.0314(10) Uani 1 1 d . . .
H44 H 1.5144 0.5018 0.3295 0.038 Uiso 1 1 calc R . .
C18 C 0.4715(6) 0.2920(5) 0.8418(3) 0.0340(10) Uani 1 1 d . . .
O3 O 0.3789(4) 0.3624(3) 0.8225(2) 0.0397(8) Uani 1 1 d . . .
O4 O 0.5881(5) 0.3179(3) 0.9328(2) 0.0461(9) 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
C42 C43 1.389(6) 2_866 ?
C42 C44 1.416(6) . ?
C42 C39 1.484(5) . ?
C39 C38 1.380(6) . ?
C39 C40 1.385(6) . ?
C38 C37 1.393(6) . ?
C38 H38 0.9300 . ?
C40 C41 1.383(5) . ?
C40 H40 0.9300 . ?
C37 N1 1.342(6) . ?
C37 H37 0.9300 . ?
C41 N1 1.329(5) . ?
C41 H41 0.9300 . ?
N1 Zn1 2.061(3) . ?
Zn1 O2 2.034(3) . ?
Zn1 O4 2.038(3) 1_554 ?
Zn1 O3 2.057(3) 2_666 ?
Zn1 O1 2.063(3) 2_665 ?
Zn1 Zn1 2.9775(10) 2_665 ?
S1 C11 1.725(5) . ?
S1 C8 1.726(5) . ?
O1 C1 1.257(5) . ?
O1 Zn1 2.063(3) 2_665 ?
O2 C1 1.269(5) . ?
C1 C2 1.485(6) . ?
C2 C3 1.392(6) . ?
C2 C7 1.393(6) . ?
C3 C4 1.404(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.373(6) . ?
C4 C8 1.480(6) . ?
C5 C6 1.383(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.397(7) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.355(7) . ?
C9 C10 1.416(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.362(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.466(6) . ?
C12 C13 1.384(6) . ?
C12 C17 1.402(7) . ?
C13 C14 1.392(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.380(6) . ?
C14 C18 1.507(6) . ?
C15 C16 1.388(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.371(7) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C43 C44 1.384(5) . ?
C43 C42 1.389(6) 2_866 ?
C44 H44 0.9300 . ?
C18 O4 1.260(5) . ?
C18 O3 1.260(5) . ?
O3 Zn1 2.057(3) 2_666 ?
O4 Zn1 2.038(3) 1_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
C43 C42 C44 118.2(3) 2_866 . ?
C43 C42 C39 121.7(4) 2_866 . ?
C44 C42 C39 120.1(4) . . ?
C38 C39 C40 116.7(4) . . ?
C38 C39 C42 121.8(4) . . ?
C40 C39 C42 121.5(4) . . ?
C39 C38 C37 120.2(4) . . ?
C39 C38 H38 119.9 . . ?
C37 C38 H38 119.9 . . ?
C41 C40 C39 120.6(4) . . ?
C41 C40 H40 119.7 . . ?
C39 C40 H40 119.7 . . ?
N1 C37 C38 121.9(4) . . ?
N1 C37 H37 119.1 . . ?
C38 C37 H37 119.1 . . ?
N1 C41 C40 122.2(4) . . ?
N1 C41 H41 118.9 . . ?
C40 C41 H41 118.9 . . ?
C41 N1 C37 118.4(3) . . ?
C41 N1 Zn1 121.0(3) . . ?
C37 N1 Zn1 120.5(3) . . ?
O2 Zn1 O4 88.39(14) . 1_554 ?
O2 Zn1 O3 86.31(13) . 2_666 ?
O4 Zn1 O3 158.78(12) 1_554 2_666 ?
O2 Zn1 N1 101.19(13) . . ?
O4 Zn1 N1 104.31(13) 1_554 . ?
O3 Zn1 N1 96.88(13) 2_666 . ?
O2 Zn1 O1 159.06(12) . 2_665 ?
O4 Zn1 O1 89.95(14) 1_554 2_665 ?
O3 Zn1 O1 87.74(13) 2_666 2_665 ?
N1 Zn1 O1 99.45(13) . 2_665 ?
O2 Zn1 Zn1 84.94(9) . 2_665 ?
O4 Zn1 Zn1 81.98(9) 1_554 2_665 ?
O3 Zn1 Zn1 77.10(9) 2_666 2_665 ?
N1 Zn1 Zn1 171.22(10) . 2_665 ?
O1 Zn1 Zn1 74.16(8) 2_665 2_665 ?
C11 S1 C8 92.7(2) . . ?
C1 O1 Zn1 134.8(3) . 2_665 ?
C1 O2 Zn1 121.6(3) . . ?
O1 C1 O2 124.5(4) . . ?
O1 C1 C2 118.2(4) . . ?
O2 C1 C2 117.3(4) . . ?
C3 C2 C7 119.1(4) . . ?
C3 C2 C1 120.9(4) . . ?
C7 C2 C1 120.0(4) . . ?
C2 C3 C4 120.9(4) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C5 C4 C3 119.1(4) . . ?
C5 C4 C8 119.4(4) . . ?
C3 C4 C8 121.5(4) . . ?
C4 C5 C6 120.7(5) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C5 C6 C7 120.4(5) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C2 C7 C6 119.8(4) . . ?
C2 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
C9 C8 C4 128.2(4) . . ?
C9 C8 S1 110.6(3) . . ?
C4 C8 S1 121.2(3) . . ?
C8 C9 C10 113.1(4) . . ?
C8 C9 H9 123.5 . . ?
C10 C9 H9 123.5 . . ?
C11 C10 C9 113.8(4) . . ?
C11 C10 H10 123.1 . . ?
C9 C10 H10 123.1 . . ?
C10 C11 C12 128.6(4) . . ?
C10 C11 S1 109.9(3) . . ?
C12 C11 S1 121.4(3) . . ?
C13 C12 C17 117.9(4) . . ?
C13 C12 C11 121.8(4) . . ?
C17 C12 C11 120.3(4) . . ?
C12 C13 C14 121.7(4) . . ?
C12 C13 H13 119.1 . . ?
C14 C13 H13 119.1 . . ?
C15 C14 C13 119.3(4) . . ?
C15 C14 C18 120.1(4) . . ?
C13 C14 C18 120.4(4) . . ?
C14 C15 C16 119.5(4) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C17 C16 C15 121.0(5) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C16 C17 C12 120.5(5) . . ?
C16 C17 H17 119.8 . . ?
C12 C17 H17 119.8 . . ?
C44 C43 C42 121.7(4) . 2_866 ?
C43 C44 C42 120.1(4) . . ?
C43 C44 H44 119.9 . . ?
C42 C44 H44 119.9 . . ?
O4 C18 O3 125.2(4) . . ?
O4 C18 C14 117.4(4) . . ?
O3 C18 C14 117.4(4) . . ?
C18 O3 Zn1 130.3(3) . 2_666 ?
C18 O4 Zn1 124.9(3) . 1_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
C43 C42 C39 C38 -37.4(6) 2_866 . . . ?
C44 C42 C39 C38 142.4(5) . . . . ?
C43 C42 C39 C40 144.2(5) 2_866 . . . ?
C44 C42 C39 C40 -36.0(6) . . . . ?
C40 C39 C38 C37 -1.5(7) . . . . ?
C42 C39 C38 C37 -180.0(4) . . . . ?
C38 C39 C40 C41 0.8(7) . . . . ?
C42 C39 C40 C41 179.3(4) . . . . ?
C39 C38 C37 N1 1.4(7) . . . . ?
C39 C40 C41 N1 0.0(7) . . . . ?
C40 C41 N1 C37 -0.2(7) . . . . ?
C40 C41 N1 Zn1 175.5(3) . . . . ?
C38 C37 N1 C41 -0.5(7) . . . . ?
C38 C37 N1 Zn1 -176.2(4) . . . . ?
C41 N1 Zn1 O2 -176.2(3) . . . . ?
C37 N1 Zn1 O2 -0.6(4) . . . . ?
C41 N1 Zn1 O4 92.6(3) . . . 1_554 ?
C37 N1 Zn1 O4 -91.8(4) . . . 1_554 ?
C41 N1 Zn1 O3 -88.6(3) . . . 2_666 ?
C37 N1 Zn1 O3 87.0(3) . . . 2_666 ?
C41 N1 Zn1 O1 0.2(3) . . . 2_665 ?
C37 N1 Zn1 O1 175.8(3) . . . 2_665 ?
O4 Zn1 O2 C1 -80.0(3) 1_554 . . . ?
O3 Zn1 O2 C1 79.4(3) 2_666 . . . ?
N1 Zn1 O2 C1 175.7(3) . . . . ?
O1 Zn1 O2 C1 5.7(6) 2_665 . . . ?
Zn1 Zn1 O2 C1 2.1(3) 2_665 . . . ?
Zn1 O1 C1 O2 -0.1(7) 2_665 . . . ?
Zn1 O1 C1 C2 -178.7(3) 2_665 . . . ?
Zn1 O2 C1 O1 -2.0(6) . . . . ?
Zn1 O2 C1 C2 176.6(3) . . . . ?
O1 C1 C2 C3 -174.7(4) . . . . ?
O2 C1 C2 C3 6.6(6) . . . . ?
O1 C1 C2 C7 6.5(6) . . . . ?
O2 C1 C2 C7 -172.2(4) . . . . ?
C7 C2 C3 C4 1.6(7) . . . . ?
C1 C2 C3 C4 -177.3(4) . . . . ?
C2 C3 C4 C5 1.0(7) . . . . ?
C2 C3 C4 C8 -178.4(4) . . . . ?
C3 C4 C5 C6 -2.6(8) . . . . ?
C8 C4 C5 C6 176.8(5) . . . . ?
C4 C5 C6 C7 1.5(9) . . . . ?
C3 C2 C7 C6 -2.6(7) . . . . ?
C1 C2 C7 C6 176.2(5) . . . . ?
C5 C6 C7 C2 1.2(9) . . . . ?
C5 C4 C8 C9 54.3(8) . . . . ?
C3 C4 C8 C9 -126.3(6) . . . . ?
C5 C4 C8 S1 -124.0(5) . . . . ?
C3 C4 C8 S1 55.3(6) . . . . ?
C11 S1 C8 C9 0.8(4) . . . . ?
C11 S1 C8 C4 179.4(4) . . . . ?
C4 C8 C9 C10 -178.9(5) . . . . ?
S1 C8 C9 C10 -0.4(6) . . . . ?
C8 C9 C10 C11 -0.4(7) . . . . ?
C9 C10 C11 C12 -176.3(5) . . . . ?
C9 C10 C11 S1 0.9(6) . . . . ?
C8 S1 C11 C10 -1.0(4) . . . . ?
C8 S1 C11 C12 176.5(4) . . . . ?
C10 C11 C12 C13 -158.3(5) . . . . ?
S1 C11 C12 C13 24.8(6) . . . . ?
C10 C11 C12 C17 23.5(8) . . . . ?
S1 C11 C12 C17 -153.4(4) . . . . ?
C17 C12 C13 C14 1.8(7) . . . . ?
C11 C12 C13 C14 -176.4(4) . . . . ?
C12 C13 C14 C15 -0.4(7) . . . . ?
C12 C13 C14 C18 -176.4(4) . . . . ?
C13 C14 C15 C16 -1.9(7) . . . . ?
C18 C14 C15 C16 174.2(5) . . . . ?
C14 C15 C16 C17 2.6(8) . . . . ?
C15 C16 C17 C12 -1.1(9) . . . . ?
C13 C12 C17 C16 -1.1(8) . . . . ?
C11 C12 C17 C16 177.2(5) . . . . ?
C42 C43 C44 C42 0.1(8) 2_866 . . . ?
C43 C42 C44 C43 -0.1(7) 2_866 . . . ?
C39 C42 C44 C43 -180.0(4) . . . . ?
C15 C14 C18 O4 15.1(6) . . . . ?
C13 C14 C18 O4 -169.0(4) . . . . ?
C15 C14 C18 O3 -163.9(4) . . . . ?
C13 C14 C18 O3 12.1(6) . . . . ?
O4 C18 O3 Zn1 -8.7(7) . . . 2_666 ?
C14 C18 O3 Zn1 170.1(3) . . . 2_666 ?
O3 C18 O4 Zn1 2.5(7) . . . 1_556 ?
C14 C18 O4 Zn1 -176.3(3) . . . 1_556 ?

_diffrn_measured_fraction_theta_max 0.975
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 0.975
_refine_diff_density_max         0.539
_refine_diff_density_min         -0.546
_refine_diff_density_rms         0.084
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_123
_database_code_depnum_ccdc_archive 'CCDC 1035802'
_audit_update_record             
;
2014-11-25 deposited with the CCDC.
2015-04-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H24 N4 O4 S Zn'
_chemical_formula_sum            'C36 H24 N4 O4 S Zn'
_chemical_formula_weight         674.02

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           Orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'

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

_cell_length_a                   18.3790(19)
_cell_length_b                   10.6606(11)
_cell_length_c                   31.736(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6218.1(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6646
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      27.27

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2768
_exptl_absorpt_coefficient_mu    0.904
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8190
_exptl_absorpt_correction_T_max  0.8763
_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            32754
_diffrn_reflns_av_R_equivalents  0.0571
_diffrn_reflns_av_sigmaI/netI    0.0422
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         1.28
_diffrn_reflns_theta_max         25.05
_reflns_number_total             5488
_reflns_number_gt                4350
_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)+(0.1200P)²+0.0400P] 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         5488
_refine_ls_number_parameters     415
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0512
_refine_ls_wR_factor_ref         0.1735
_refine_ls_wR_factor_gt          0.1629
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.113
_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 0.38144(19) 0.7475(4) 0.16588(11) 0.0266(8) Uani 1 1 d . . .
C2 C 0.32832(19) 0.7938(3) 0.13340(11) 0.0233(8) Uani 1 1 d . . .
C3 C 0.33190(19) 0.7453(3) 0.09260(11) 0.0231(8) Uani 1 1 d . . .
H3 H 0.3665 0.6845 0.0864 0.028 Uiso 1 1 calc R . .
C4 C 0.28469(19) 0.7859(4) 0.06091(11) 0.0241(8) Uani 1 1 d . . .
C5 C 0.2316(2) 0.8751(4) 0.07231(12) 0.0285(9) Uani 1 1 d . . .
H5 H 0.1987 0.9030 0.0521 0.034 Uiso 1 1 calc R . .
C6 C 0.2271(2) 0.9223(4) 0.11295(12) 0.0311(9) Uani 1 1 d . . .
H6 H 0.1913 0.9803 0.1199 0.037 Uiso 1 1 calc R . .
C7 C 0.2762(2) 0.8827(4) 0.14314(12) 0.0282(9) Uani 1 1 d . . .
H7 H 0.2741 0.9160 0.1702 0.034 Uiso 1 1 calc R . .
C8 C 0.2906(2) 0.7377(4) 0.01816(11) 0.0250(8) Uani 1 1 d . . .
C9 C 0.3365(2) 0.6501(4) 0.00182(12) 0.0294(9) Uani 1 1 d . . .
H9 H 0.3714 0.6090 0.0179 0.035 Uiso 1 1 calc R . .
C10 C 0.3268(2) 0.6266(4) -0.04171(12) 0.0280(9) Uani 1 1 d . . .
H10 H 0.3540 0.5683 -0.0568 0.034 Uiso 1 1 calc R . .
C11 C 0.2730(2) 0.6985(4) -0.05935(11) 0.0262(8) Uani 1 1 d . . .
C12 C 0.2461(2) 0.7028(3) -0.10282(12) 0.0262(8) Uani 1 1 d . . .
C13 C 0.1890(2) 0.7802(3) -0.11392(11) 0.0261(8) Uani 1 1 d . . .
H13 H 0.1683 0.8313 -0.0934 0.031 Uiso 1 1 calc R . .
C14 C 0.1613(2) 0.7847(4) -0.15428(11) 0.0264(8) Uani 1 1 d . . .
C15 C 0.1926(2) 0.7102(4) -0.18557(12) 0.0323(9) Uani 1 1 d . . .
H15 H 0.1748 0.7124 -0.2130 0.039 Uiso 1 1 calc R . .
C16 C 0.2505(2) 0.6330(4) -0.17543(12) 0.0314(9) Uani 1 1 d . . .
H16 H 0.2721 0.5841 -0.1962 0.038 Uiso 1 1 calc R . .
C17 C 0.2768(2) 0.6281(4) -0.13441(12) 0.0309(9) Uani 1 1 d . . .
H17 H 0.3152 0.5747 -0.1279 0.037 Uiso 1 1 calc R . .
C18 C 0.0955(2) 0.8648(4) -0.16231(12) 0.0314(9) Uani 1 1 d . . .
C19 C 0.3839(4) 0.6404(6) 0.27151(15) 0.089(3) Uani 1 1 d U . .
H19 H 0.3596 0.6964 0.2540 0.107 Uiso 1 1 calc R . .
C20 C 0.3729(4) 0.6277(6) 0.31305(16) 0.087(3) Uani 1 1 d . . .
H20 H 0.3390 0.6711 0.3292 0.104 Uiso 1 1 calc R . .
C21 C 0.45670(19) 0.4980(4) 0.29338(10) 0.0220(8) Uani 1 1 d . . .
H21 H 0.4916 0.4348 0.2941 0.026 Uiso 1 1 calc R . .
C22 C 0.42647(18) 0.4990(4) 0.36980(10) 0.0199(7) Uani 1 1 d . . .
C23 C 0.3792(4) 0.5468(6) 0.39857(14) 0.080(2) Uani 1 1 d . . .
H23 H 0.3447 0.6058 0.3904 0.097 Uiso 1 1 calc R . .
C24 C 0.3827(3) 0.5070(7) 0.44008(14) 0.085(2) Uani 1 1 d U . .
H24 H 0.3499 0.5407 0.4593 0.102 Uiso 1 1 calc R . .
C25 C 0.4317(2) 0.4213(4) 0.45390(11) 0.0261(9) Uani 1 1 d . . .
C26 C 0.4775(2) 0.3732(4) 0.42375(13) 0.0384(11) Uani 1 1 d . . .
H26 H 0.5115 0.3128 0.4315 0.046 Uiso 1 1 calc R . .
C27 C 0.4745(3) 0.4120(5) 0.38238(13) 0.0480(13) Uani 1 1 d . . .
H27 H 0.5063 0.3773 0.3628 0.058 Uiso 1 1 calc R . .
C28 C 0.43302(18) 0.3790(4) 0.49823(11) 0.0259(9) Uani 1 1 d . . .
C29 C 0.3868(2) 0.4263(4) 0.52785(12) 0.0342(10) Uani 1 1 d . . .
H29 H 0.3540 0.4884 0.5200 0.041 Uiso 1 1 calc R . .
C30 C 0.3871(2) 0.3849(4) 0.56933(12) 0.0376(10) Uani 1 1 d . . .
H30 H 0.3536 0.4171 0.5885 0.045 Uiso 1 1 calc R . .
C31 C 0.4358(2) 0.2981(4) 0.58193(11) 0.0271(9) Uani 1 1 d . . .
C32 C 0.4861(4) 0.2586(7) 0.55395(16) 0.092(3) Uani 1 1 d U . .
H32 H 0.5227 0.2044 0.5627 0.110 Uiso 1 1 calc R . .
C33 C 0.4839(4) 0.2974(7) 0.51254(16) 0.101(3) Uani 1 1 d U . .
H33 H 0.5185 0.2667 0.4938 0.121 Uiso 1 1 calc R . .
C34 C 0.4645(2) 0.1412(4) 0.63572(12) 0.0298(9) Uani 1 1 d . . .
H34 H 0.4846 0.0839 0.6170 0.036 Uiso 1 1 calc R . .
C35 C 0.4124(2) 0.3092(4) 0.66062(11) 0.0345(10) Uani 1 1 d . . .
H35 H 0.3906 0.3876 0.6628 0.041 Uiso 1 1 calc R . .
C36 C 0.4262(2) 0.2276(4) 0.69216(11) 0.0323(10) Uani 1 1 d . . .
H36 H 0.4148 0.2411 0.7204 0.039 Uiso 1 1 calc R . .
N1 N 0.43646(18) 0.5579(3) 0.25905(9) 0.0276(7) Uani 1 1 d . . .
N2 N 0.42025(17) 0.5404(3) 0.32721(9) 0.0239(7) Uani 1 1 d . . .
N3 N 0.45935(17) 0.1219(3) 0.67664(9) 0.0281(7) Uani 1 1 d . . .
N4 N 0.43759(17) 0.2516(3) 0.62429(8) 0.0260(7) Uani 1 1 d . . .
O1 O 0.40363(14) 0.6361(3) 0.16135(8) 0.0296(6) Uani 1 1 d . . .
O2 O 0.40070(15) 0.8207(3) 0.19445(8) 0.0312(7) Uani 1 1 d . . .
O3 O 0.06831(15) 0.8634(3) -0.19952(7) 0.0345(7) Uani 1 1 d . . .
O4 O 0.06926(16) 0.9270(3) -0.13299(9) 0.0385(7) Uani 1 1 d . . .
S1 S 0.23391(5) 0.79364(9) -0.02131(3) 0.0270(3) Uani 1 1 d . . .
Zn1 Zn 0.47231(2) 0.55288(4) 0.199545(12) 0.02306(19) 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 1.248(5) . ?
C1 O1 1.263(5) . ?
C1 C2 1.503(5) . ?
C2 C7 1.383(5) . ?
C2 C3 1.395(5) . ?
C3 C4 1.397(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.410(5) . ?
C4 C8 1.455(5) . ?
C5 C6 1.387(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.381(5) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.361(5) . ?
C8 S1 1.735(4) . ?
C9 C10 1.415(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.370(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.467(5) . ?
C11 S1 1.733(4) . ?
C12 C13 1.381(5) . ?
C12 C17 1.399(6) . ?
C13 C14 1.379(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.396(6) . ?
C14 C18 1.502(6) . ?
C15 C16 1.383(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.390(5) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 O4 1.240(5) . ?
C18 O3 1.282(4) . ?
C19 C20 1.341(6) . ?
C19 N1 1.365(6) . ?
C19 H19 0.9300 . ?
C20 N2 1.351(6) . ?
C20 H20 0.9300 . ?
C21 N1 1.316(5) . ?
C21 N2 1.344(4) . ?
C21 H21 0.9300 . ?
C22 C27 1.341(6) . ?
C22 C23 1.359(6) . ?
C22 N2 1.427(4) . ?
C23 C24 1.385(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.357(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.373(5) . ?
C25 C28 1.478(5) . ?
C26 C27 1.378(6) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 C33 1.355(6) . ?
C28 C29 1.364(5) . ?
C29 C30 1.388(5) . ?
C29 H29 0.9300 . ?
C30 C31 1.349(6) . ?
C30 H30 0.9300 . ?
C31 C32 1.349(6) . ?
C31 N4 1.433(4) . ?
C32 C33 1.379(6) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 N3 1.318(5) . ?
C34 N4 1.327(5) . ?
C34 H34 0.9300 . ?
C35 C36 1.350(6) . ?
C35 N4 1.385(5) . ?
C35 H35 0.9300 . ?
C36 N3 1.373(5) . ?
C36 H36 0.9300 . ?
N1 Zn1 2.001(3) . ?
N3 Zn1 2.014(3) 7_566 ?
O1 Zn1 1.962(2) . ?
O3 Zn1 1.977(3) 4_465 ?
Zn1 O3 1.977(3) 4_565 ?
Zn1 N3 2.014(3) 7_565 ?

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 125.4(3) . . ?
O2 C1 C2 118.5(4) . . ?
O1 C1 C2 116.1(3) . . ?
C7 C2 C3 119.6(3) . . ?
C7 C2 C1 121.4(3) . . ?
C3 C2 C1 119.0(3) . . ?
C2 C3 C4 121.6(3) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 H3 119.2 . . ?
C3 C4 C5 117.0(3) . . ?
C3 C4 C8 121.0(3) . . ?
C5 C4 C8 122.0(3) . . ?
C6 C5 C4 121.6(3) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C7 C6 C5 119.7(4) . . ?
C7 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C6 C7 C2 120.4(4) . . ?
C6 C7 H7 119.8 . . ?
C2 C7 H7 119.8 . . ?
C9 C8 C4 130.1(3) . . ?
C9 C8 S1 109.4(3) . . ?
C4 C8 S1 120.4(3) . . ?
C8 C9 C10 114.5(3) . . ?
C8 C9 H9 122.7 . . ?
C10 C9 H9 122.7 . . ?
C11 C10 C9 113.0(4) . . ?
C11 C10 H10 123.5 . . ?
C9 C10 H10 123.5 . . ?
C10 C11 C12 130.2(4) . . ?
C10 C11 S1 110.0(3) . . ?
C12 C11 S1 119.8(3) . . ?
C13 C12 C17 117.7(3) . . ?
C13 C12 C11 121.0(3) . . ?
C17 C12 C11 121.3(3) . . ?
C14 C13 C12 122.5(4) . . ?
C14 C13 H13 118.7 . . ?
C12 C13 H13 118.7 . . ?
C13 C14 C15 119.3(4) . . ?
C13 C14 C18 118.3(3) . . ?
C15 C14 C18 122.3(3) . . ?
C16 C15 C14 119.4(4) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
C15 C16 C17 120.5(4) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C16 C17 C12 120.6(4) . . ?
C16 C17 H17 119.7 . . ?
C12 C17 H17 119.7 . . ?
O4 C18 O3 123.0(4) . . ?
O4 C18 C14 119.3(3) . . ?
O3 C18 C14 117.6(4) . . ?
C20 C19 N1 109.0(4) . . ?
C20 C19 H19 125.5 . . ?
N1 C19 H19 125.5 . . ?
C19 C20 N2 107.5(4) . . ?
C19 C20 H20 126.3 . . ?
N2 C20 H20 126.3 . . ?
N1 C21 N2 110.9(3) . . ?
N1 C21 H21 124.5 . . ?
N2 C21 H21 124.5 . . ?
C27 C22 C23 118.7(4) . . ?
C27 C22 N2 123.3(3) . . ?
C23 C22 N2 118.0(3) . . ?
C22 C23 C24 119.7(4) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C25 C24 C23 123.0(4) . . ?
C25 C24 H24 118.5 . . ?
C23 C24 H24 118.5 . . ?
C24 C25 C26 115.7(4) . . ?
C24 C25 C28 121.6(3) . . ?
C26 C25 C28 122.6(4) . . ?
C25 C26 C27 121.8(4) . . ?
C25 C26 H26 119.1 . . ?
C27 C26 H26 119.1 . . ?
C22 C27 C26 121.2(4) . . ?
C22 C27 H27 119.4 . . ?
C26 C27 H27 119.4 . . ?
C33 C28 C29 115.9(4) . . ?
C33 C28 C25 121.7(4) . . ?
C29 C28 C25 122.2(4) . . ?
C28 C29 C30 122.3(4) . . ?
C28 C29 H29 118.9 . . ?
C30 C29 H29 118.9 . . ?
C31 C30 C29 120.1(4) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C32 C31 C30 118.3(4) . . ?
C32 C31 N4 119.6(4) . . ?
C30 C31 N4 122.0(3) . . ?
C31 C32 C33 120.9(5) . . ?
C31 C32 H32 119.5 . . ?
C33 C32 H32 119.5 . . ?
C28 C33 C32 122.1(4) . . ?
C28 C33 H33 118.9 . . ?
C32 C33 H33 118.9 . . ?
N3 C34 N4 112.4(3) . . ?
N3 C34 H34 123.8 . . ?
N4 C34 H34 123.8 . . ?
C36 C35 N4 105.6(4) . . ?
C36 C35 H35 127.2 . . ?
N4 C35 H35 127.2 . . ?
C35 C36 N3 110.2(3) . . ?
C35 C36 H36 124.9 . . ?
N3 C36 H36 124.9 . . ?
C21 N1 C19 105.8(3) . . ?
C21 N1 Zn1 132.5(3) . . ?
C19 N1 Zn1 121.6(3) . . ?
C21 N2 C20 106.7(3) . . ?
C21 N2 C22 127.8(3) . . ?
C20 N2 C22 125.5(3) . . ?
C34 N3 C36 104.9(3) . . ?
C34 N3 Zn1 119.4(3) . 7_566 ?
C36 N3 Zn1 133.0(2) . 7_566 ?
C34 N4 C35 106.8(3) . . ?
C34 N4 C31 124.9(3) . . ?
C35 N4 C31 128.3(3) . . ?
C1 O1 Zn1 124.2(2) . . ?
C18 O3 Zn1 110.1(3) . 4_465 ?
C11 S1 C8 93.00(18) . . ?
O1 Zn1 O3 111.70(12) . 4_565 ?
O1 Zn1 N1 111.04(12) . . ?
O3 Zn1 N1 106.39(12) 4_565 . ?
O1 Zn1 N3 96.85(12) . 7_565 ?
O3 Zn1 N3 121.52(13) 4_565 7_565 ?
N1 Zn1 N3 109.06(13) . 7_565 ?

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 C7 -30.8(5) . . . . ?
O1 C1 C2 C7 150.0(3) . . . . ?
O2 C1 C2 C3 149.3(3) . . . . ?
O1 C1 C2 C3 -29.8(5) . . . . ?
C7 C2 C3 C4 1.1(5) . . . . ?
C1 C2 C3 C4 -179.1(3) . . . . ?
C2 C3 C4 C5 -2.1(5) . . . . ?
C2 C3 C4 C8 177.9(3) . . . . ?
C3 C4 C5 C6 1.2(6) . . . . ?
C8 C4 C5 C6 -178.8(4) . . . . ?
C4 C5 C6 C7 0.7(6) . . . . ?
C5 C6 C7 C2 -1.8(6) . . . . ?
C3 C2 C7 C6 0.9(6) . . . . ?
C1 C2 C7 C6 -178.9(3) . . . . ?
C3 C4 C8 C9 2.0(6) . . . . ?
C5 C4 C8 C9 -178.0(4) . . . . ?
C3 C4 C8 S1 -177.5(3) . . . . ?
C5 C4 C8 S1 2.6(5) . . . . ?
C4 C8 C9 C10 -179.8(4) . . . . ?
S1 C8 C9 C10 -0.3(4) . . . . ?
C8 C9 C10 C11 0.8(5) . . . . ?
C9 C10 C11 C12 -179.8(4) . . . . ?
C9 C10 C11 S1 -0.9(4) . . . . ?
C10 C11 C12 C13 177.8(4) . . . . ?
S1 C11 C12 C13 -1.0(5) . . . . ?
C10 C11 C12 C17 -1.8(6) . . . . ?
S1 C11 C12 C17 179.4(3) . . . . ?
C17 C12 C13 C14 0.9(6) . . . . ?
C11 C12 C13 C14 -178.7(3) . . . . ?
C12 C13 C14 C15 -1.2(6) . . . . ?
C12 C13 C14 C18 175.5(3) . . . . ?
C13 C14 C15 C16 0.3(6) . . . . ?
C18 C14 C15 C16 -176.2(4) . . . . ?
C14 C15 C16 C17 0.9(6) . . . . ?
C15 C16 C17 C12 -1.2(6) . . . . ?
C13 C12 C17 C16 0.3(6) . . . . ?
C11 C12 C17 C16 179.9(3) . . . . ?
C13 C14 C18 O4 2.0(6) . . . . ?
C15 C14 C18 O4 178.5(4) . . . . ?
C13 C14 C18 O3 -176.7(4) . . . . ?
C15 C14 C18 O3 -0.2(6) . . . . ?
N1 C19 C20 N2 2.1(9) . . . . ?
C27 C22 C23 C24 1.4(10) . . . . ?
N2 C22 C23 C24 178.8(6) . . . . ?
C22 C23 C24 C25 0.0(12) . . . . ?
C23 C24 C25 C26 -1.4(10) . . . . ?
C23 C24 C25 C28 -178.7(6) . . . . ?
C24 C25 C26 C27 1.3(8) . . . . ?
C28 C25 C26 C27 178.6(4) . . . . ?
C23 C22 C27 C26 -1.5(8) . . . . ?
N2 C22 C27 C26 -178.7(4) . . . . ?
C25 C26 C27 C22 0.1(8) . . . . ?
C24 C25 C28 C33 -177.1(7) . . . . ?
C26 C25 C28 C33 5.7(8) . . . . ?
C24 C25 C28 C29 -2.1(7) . . . . ?
C26 C25 C28 C29 -179.3(4) . . . . ?
C33 C28 C29 C30 -5.9(8) . . . . ?
C25 C28 C29 C30 178.8(4) . . . . ?
C28 C29 C30 C31 2.3(7) . . . . ?
C29 C30 C31 C32 3.6(8) . . . . ?
C29 C30 C31 N4 -179.3(4) . . . . ?
C30 C31 C32 C33 -5.6(11) . . . . ?
N4 C31 C32 C33 177.2(7) . . . . ?
C29 C28 C33 C32 3.9(11) . . . . ?
C25 C28 C33 C32 179.2(7) . . . . ?
C31 C32 C33 C28 1.8(13) . . . . ?
N4 C35 C36 N3 0.3(5) . . . . ?
N2 C21 N1 C19 -1.1(6) . . . . ?
N2 C21 N1 Zn1 174.7(3) . . . . ?
C20 C19 N1 C21 -0.6(8) . . . . ?
C20 C19 N1 Zn1 -177.0(5) . . . . ?
N1 C21 N2 C20 2.4(6) . . . . ?
N1 C21 N2 C22 179.6(3) . . . . ?
C19 C20 N2 C21 -2.7(8) . . . . ?
C19 C20 N2 C22 -180.0(5) . . . . ?
C27 C22 N2 C21 3.5(6) . . . . ?
C23 C22 N2 C21 -173.8(5) . . . . ?
C27 C22 N2 C20 -179.9(6) . . . . ?
C23 C22 N2 C20 2.8(8) . . . . ?
N4 C34 N3 C36 0.5(4) . . . . ?
N4 C34 N3 Zn1 164.5(3) . . . 7_566 ?
C35 C36 N3 C34 -0.5(5) . . . . ?
C35 C36 N3 Zn1 -161.3(3) . . . 7_566 ?
N3 C34 N4 C35 -0.3(5) . . . . ?
N3 C34 N4 C31 180.0(3) . . . . ?
C36 C35 N4 C34 0.0(4) . . . . ?
C36 C35 N4 C31 179.7(4) . . . . ?
C32 C31 N4 C34 -27.3(7) . . . . ?
C30 C31 N4 C34 155.6(4) . . . . ?
C32 C31 N4 C35 153.1(6) . . . . ?
C30 C31 N4 C35 -24.0(6) . . . . ?
O2 C1 O1 Zn1 1.4(5) . . . . ?
C2 C1 O1 Zn1 -179.5(2) . . . . ?
O4 C18 O3 Zn1 -10.1(5) . . . 4_465 ?
C14 C18 O3 Zn1 168.6(3) . . . 4_465 ?
C10 C11 S1 C8 0.6(3) . . . . ?
C12 C11 S1 C8 179.7(3) . . . . ?
C9 C8 S1 C11 -0.2(3) . . . . ?
C4 C8 S1 C11 179.4(3) . . . . ?
C1 O1 Zn1 O3 -63.4(3) . . . 4_565 ?
C1 O1 Zn1 N1 55.2(3) . . . . ?
C1 O1 Zn1 N3 168.7(3) . . . 7_565 ?
C21 N1 Zn1 O1 166.7(4) . . . . ?
C19 N1 Zn1 O1 -18.1(5) . . . . ?
C21 N1 Zn1 O3 -71.6(4) . . . 4_565 ?
C19 N1 Zn1 O3 103.7(5) . . . 4_565 ?
C21 N1 Zn1 N3 61.1(4) . . . 7_565 ?
C19 N1 Zn1 N3 -123.6(5) . . . 7_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 0.000 0.000 0.000 48 10 ' '
2 0.285 0.101 0.227 38 8 ' '
3 0.785 0.101 0.273 38 8 ' '
4 0.500 0.000 0.500 47 10 ' '
5 0.215 -0.101 0.727 37 8 ' '
6 0.715 -0.101 0.773 37 8 ' '
7 0.285 0.399 0.727 37 8 ' '
8 0.785 0.399 0.773 37 8 ' '
9 1.000 0.500 0.500 47 10 ' '
10 0.500 0.500 1.000 48 10 ' '
11 0.215 0.601 0.227 38 8 ' '
12 0.715 0.601 0.273 38 8 ' '

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.951
_refine_diff_density_min         -0.831
_refine_diff_density_rms         0.090
