# Electronic Supplementary Material (ESI) for Catalysis Science & Technology.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_t
_database_code_depnum_ccdc_archive 'CCDC 1571241'
_audit_update_record             
;
2017-08-29 deposited with the CCDC.
2017-11-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H44 N6 O12 S2 Zn2'
_chemical_formula_weight         875.57

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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           114
_space_group_name_H-M_alt        'P -4 21 c'
_space_group_name_Hall           'P -4 2n'

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

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

_cell_length_a                   20.46930(10)
_cell_length_b                   20.46930(10)
_cell_length_c                   19.1467(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8022.32(15)
_cell_formula_units_Z            8
_cell_measurement_temperature    173.0(1)
_cell_measurement_reflns_used    18546
_cell_measurement_theta_min      3.2760
_cell_measurement_theta_max      29.2360

_exptl_crystal_description       cube
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_F_000             3632
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    1.363
_shelx_estimated_absorpt_T_min   0.854
_shelx_estimated_absorpt_T_max   0.854
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.84823
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173.0(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            59996
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.913
_diffrn_reflns_theta_max         25.493
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7453
_reflns_number_gt                6898
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.835
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0207P)²+15.6137P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.454(17)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         7453
_refine_ls_number_parameters     478
_refine_ls_number_restraints     44
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0337
_refine_ls_wR_factor_ref         0.0768
_refine_ls_wR_factor_gt          0.0741
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.26479(2) 0.27151(2) 0.17831(2) 0.01323(12) Uani 1 1 d . . . . .
Zn2 Zn 0.23472(2) 0.24501(2) 0.32991(2) 0.01332(12) Uani 1 1 d . . . . .
S2 S -0.00128(6) 0.27727(6) 0.28011(6) 0.0232(3) Uani 1 1 d . . . . .
N1 N 0.26444(18) 0.27201(18) 0.07144(17) 0.0146(7) Uani 1 1 d . . . . .
O2 O 0.26331(19) 0.34110(15) 0.31716(19) 0.0286(8) Uani 1 1 d . . . . .
O6 O 0.14261(16) 0.26967(19) 0.30141(17) 0.0259(8) Uani 1 1 d . . . . .
O5 O 0.16983(16) 0.30146(18) 0.19351(18) 0.0239(8) Uani 1 1 d . . . . .
C1 C 0.2796(2) 0.3788(2) 0.2688(3) 0.0200(10) Uani 1 1 d . . . . .
C8 C 0.0596(2) 0.2931(3) 0.2211(3) 0.0208(10) Uani 1 1 d . . . . .
O1 O 0.29032(18) 0.36334(17) 0.20628(19) 0.0259(8) Uani 1 1 d . . . . .
C11 C -0.0598(2) 0.2858(2) 0.2165(3) 0.0197(10) Uani 1 1 d . . . . .
C10 C -0.0329(3) 0.3000(3) 0.1534(3) 0.0274(13) Uani 1 1 d . . . . .
H10 H -0.0571 0.3061 0.1128 0.033 Uiso 1 1 calc R U . . .
C7 C 0.1298(2) 0.2874(2) 0.2403(3) 0.0193(11) Uani 1 1 d . . . . .
C13 C 0.2657(4) 0.3389(2) 0.0429(3) 0.0338(14) Uani 1 1 d . . . . .
H13A H 0.3072 0.3593 0.0538 0.041 Uiso 1 1 calc R U . . .
H13B H 0.2313 0.3647 0.0641 0.041 Uiso 1 1 calc R U . . .
C16 C 0.2033(3) 0.2400(4) 0.0470(3) 0.0431(17) Uani 1 1 d . . . . .
H16A H 0.1659 0.2660 0.0609 0.052 Uiso 1 1 calc R U . . .
H16B H 0.1993 0.1973 0.0683 0.052 Uiso 1 1 calc R U . . .
C17 C 0.3204(3) 0.2366(3) 0.0425(3) 0.0327(14) Uani 1 1 d . . . . .
H17A H 0.3184 0.1911 0.0567 0.039 Uiso 1 1 calc R U . . .
H17B H 0.3606 0.2550 0.0607 0.039 Uiso 1 1 calc R U . . .
C9 C 0.0353(2) 0.3043(3) 0.1562(3) 0.0280(13) Uani 1 1 d . . . . .
H9 H 0.0612 0.3139 0.1176 0.034 Uiso 1 1 calc R U . . .
S1 S 0.28924(6) 0.50666(6) 0.22212(6) 0.0219(3) Uani 1 1 d . . . . .
C2 C 0.2856(3) 0.4486(2) 0.2867(3) 0.0220(11) Uani 1 1 d . . . . .
N6 N -0.0030(3) 0.1095(3) 0.3896(3) 0.0530(14) Uani 1 1 d . . . . .
C3 C 0.2832(3) 0.4765(3) 0.3513(3) 0.0315(14) Uani 1 1 d . . . . .
H3 H 0.2816 0.4528 0.3927 0.038 Uiso 1 1 calc R U . . .
C30 C -0.0097(5) 0.1276(5) 0.4568(5) 0.077(3) Uani 1 1 d . . . . .
H30 H 0.0278 0.1294 0.4840 0.092 Uiso 1 1 calc R U . . .
C29 C 0.0617(4) 0.0983(5) 0.3608(6) 0.079(3) Uani 1 1 d . . . . .
H29A H 0.0758 0.1366 0.3361 0.119 Uiso 1 1 calc R U . . .
H29B H 0.0603 0.0619 0.3293 0.119 Uiso 1 1 calc R U . . .
H29C H 0.0917 0.0891 0.3981 0.119 Uiso 1 1 calc R U . . .
N5 N -0.0008(4) 0.1308(4) 0.0977(4) 0.0788(19) Uani 1 1 d . U . . .
O9 O 0.1143(3) 0.3965(3) 0.0323(3) 0.0729(16) Uani 1 1 d . . . . .
N3 N 0.1359(4) 0.4984(4) 0.0704(4) 0.086(2) Uani 1 1 d . . . . .
N4 N 0.3777(4) 0.0146(4) 0.1089(4) 0.075(2) Uani 1 1 d . . . . .
O10 O 0.3375(4) 0.0767(3) 0.0205(3) 0.099(2) Uani 1 1 d . . . . .
C24 C 0.3507(6) 0.0230(5) 0.0467(5) 0.090(3) Uani 1 1 d . . . . .
H24 H 0.3410 -0.0141 0.0208 0.107 Uiso 1 1 calc R U . . .
O11 O 0.0662(4) 0.1754(5) 0.0170(4) 0.136(3) Uani 1 1 d . U . . .
C25 C 0.0529(6) 0.1227(7) 0.1466(6) 0.110(4) Uani 1 1 d . U . . .
H25A H 0.0583 0.0771 0.1570 0.165 Uiso 1 1 calc R U . . .
H25B H 0.0434 0.1461 0.1888 0.165 Uiso 1 1 calc R U . . .
H25C H 0.0923 0.1394 0.1262 0.165 Uiso 1 1 calc R U . . .
C22 C 0.3904(5) 0.0708(5) 0.1528(6) 0.091(3) Uani 1 1 d . . . . .
H22A H 0.4176 0.1012 0.1281 0.136 Uiso 1 1 calc R U . . .
H22B H 0.4122 0.0569 0.1947 0.136 Uiso 1 1 calc R U . . .
H22C H 0.3498 0.0915 0.1648 0.136 Uiso 1 1 calc R U . . .
C27 C 0.0093(7) 0.1625(7) 0.0408(6) 0.117(3) Uani 1 1 d . U . . .
H27 H -0.0267 0.1769 0.0156 0.140 Uiso 1 1 calc R U . . .
C21 C 0.1124(5) 0.4397(4) 0.0756(6) 0.084(3) Uani 1 1 d . . . . .
H21 H 0.0916 0.4296 0.1174 0.101 Uiso 1 1 calc R U . . .
C12 C -0.1300(2) 0.2737(2) 0.2323(3) 0.0206(10) Uani 1 1 d . . . . .
O8 O -0.16842(15) 0.27858(19) 0.18198(19) 0.0262(8) Uani 1 1 d . . . . .
O7 O -0.14464(16) 0.25987(19) 0.29471(18) 0.0257(8) Uani 1 1 d . . . . .
C5 C 0.2859(2) 0.5685(2) 0.2824(3) 0.0213(11) Uani 1 1 d . . . . .
C6 C 0.2804(2) 0.6376(2) 0.2605(3) 0.0205(11) Uani 1 1 d . . . . .
C4 C 0.2832(3) 0.5451(3) 0.3485(3) 0.0336(14) Uani 1 1 d . . . . .
H4 H 0.2816 0.5717 0.3878 0.040 Uiso 1 1 calc R U . . .
O3 O 0.2695(2) 0.67792(16) 0.30786(19) 0.0301(9) Uani 1 1 d . . . . .
O4 O 0.28515(18) 0.65015(16) 0.19635(18) 0.0256(8) Uani 1 1 d . . . . .
C14 C 0.2562(4) 0.3369(2) -0.0366(3) 0.0395(17) Uani 1 1 d . . . . .
H14A H 0.2141 0.3555 -0.0484 0.047 Uiso 1 1 calc R U . . .
H14B H 0.2898 0.3631 -0.0589 0.047 Uiso 1 1 calc R U . . .
C18 C 0.3208(3) 0.2407(4) -0.0375(3) 0.0416(17) Uani 1 1 d . . . . .
H18A H 0.3575 0.2671 -0.0527 0.050 Uiso 1 1 calc R U . . .
H18B H 0.3260 0.1973 -0.0570 0.050 Uiso 1 1 calc R U . . .
C15 C 0.2043(3) 0.2331(4) -0.0322(3) 0.0463(18) Uani 1 1 d . . . . .
H15A H 0.2080 0.1872 -0.0444 0.056 Uiso 1 1 calc R U . . .
H15B H 0.1637 0.2495 -0.0513 0.056 Uiso 1 1 calc R U . . .
N2 N 0.25974(18) 0.26952(18) -0.06296(16) 0.0152(7) Uani 1 1 d . . . . .
C23 C 0.3883(6) -0.0490(5) 0.1397(7) 0.106(4) Uani 1 1 d . . . . .
H23A H 0.3747 -0.0823 0.1075 0.159 Uiso 1 1 calc R U . . .
H23B H 0.3634 -0.0525 0.1820 0.159 Uiso 1 1 calc R U . . .
H23C H 0.4339 -0.0543 0.1501 0.159 Uiso 1 1 calc R U . . .
C26 C -0.0649(5) 0.1187(6) 0.1245(7) 0.106(3) Uani 1 1 d . U . . .
H26A H -0.0691 0.0733 0.1362 0.158 Uiso 1 1 calc R U . . .
H26B H -0.0968 0.1299 0.0896 0.158 Uiso 1 1 calc R U . . .
H26C H -0.0720 0.1448 0.1654 0.158 Uiso 1 1 calc R U . . .
C28 C -0.0594(4) 0.1075(5) 0.3454(5) 0.071(3) Uani 1 1 d . . . . .
H28A H -0.0630 0.0650 0.3246 0.106 Uiso 1 1 calc R U . . .
H28B H -0.0552 0.1399 0.3094 0.106 Uiso 1 1 calc R U . . .
H28C H -0.0977 0.1164 0.3727 0.106 Uiso 1 1 calc R U . . .
O12 O -0.0614(3) 0.1420(4) 0.4846(4) 0.100(2) Uani 1 1 d . . . . .
C19 C 0.1777(7) 0.5147(6) 0.0096(8) 0.157(6) Uani 1 1 d . . . . .
H19A H 0.2222 0.5194 0.0248 0.236 Uiso 1 1 calc R U . . .
H19B H 0.1631 0.5549 -0.0109 0.236 Uiso 1 1 calc R U . . .
H19C H 0.1751 0.4803 -0.0243 0.236 Uiso 1 1 calc R U . . .
C20 C 0.1282(7) 0.5502(5) 0.1246(7) 0.129(5) Uani 1 1 d . . . . .
H20A H 0.1027 0.5855 0.1059 0.194 Uiso 1 1 calc R U . . .
H20B H 0.1705 0.5662 0.1381 0.194 Uiso 1 1 calc R U . . .
H20C H 0.1064 0.5323 0.1647 0.194 Uiso 1 1 calc R U . . .


_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 O1 2.023(3) . ?
Zn1 O7 2.029(3) 6 ?
Zn1 N1 2.046(3) . ?
Zn1 O3 2.058(3) 5_545 ?
Zn1 O5 2.059(3) . ?
Zn1 Zn2 3.0165(6) . ?
Zn2 O6 2.027(3) . ?
Zn2 O4 2.047(3) 5_545 ?
Zn2 O8 2.053(3) 6 ?
Zn2 N2 2.055(3) 7 ?
Zn2 O2 2.067(3) . ?
S2 C8 1.714(5) . ?
S2 C11 1.717(5) . ?
N1 C17 1.466(6) . ?
N1 C13 1.474(6) . ?
N1 C16 1.488(6) . ?
O2 C1 1.252(6) . ?
O6 C7 1.253(6) . ?
O5 C7 1.248(6) . ?
C1 O1 1.257(6) . ?
C1 C2 1.474(7) . ?
C8 C9 1.359(7) . ?
C8 C7 1.486(7) . ?
C11 C10 1.359(7) . ?
C11 C12 1.489(6) . ?
C10 C9 1.399(7) . ?
C13 C14 1.535(7) . ?
C16 C15 1.522(7) . ?
C17 C18 1.533(7) . ?
S1 C2 1.717(5) . ?
S1 C5 1.715(5) . ?
C2 C3 1.363(7) . ?
N6 C30 1.347(10) . ?
N6 C28 1.431(10) . ?
N6 C29 1.451(10) . ?
C3 C4 1.405(7) . ?
C30 O12 1.220(10) . ?
N5 C27 1.285(12) . ?
N5 C26 1.431(12) . ?
N5 C25 1.452(13) . ?
O9 C21 1.213(10) . ?
N3 C21 1.299(11) . ?
N3 C20 1.493(13) . ?
N3 C19 1.482(13) . ?
N4 C24 1.323(12) . ?
N4 C22 1.449(11) . ?
N4 C23 1.445(12) . ?
O10 C24 1.237(11) . ?
O11 C27 1.278(13) . ?
C12 O8 1.247(6) . ?
C12 O7 1.265(6) . ?
O8 Zn2 2.053(3) 6_455 ?
O7 Zn1 2.029(3) 6_455 ?
C5 C4 1.353(7) . ?
C5 C6 1.478(7) . ?
C6 O3 1.246(6) . ?
C6 O4 1.260(6) . ?
O3 Zn1 2.058(3) 5 ?
O4 Zn2 2.046(3) 5 ?
C14 N2 1.470(6) . ?
C18 N2 1.466(6) . ?
C15 N2 1.480(6) . ?
N2 Zn2 2.055(3) 7_554 ?

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 Zn1 O7 89.47(16) . 6 ?
O1 Zn1 N1 105.12(15) . . ?
O7 Zn1 N1 105.04(14) 6 . ?
O1 Zn1 O3 156.80(15) . 5_545 ?
O7 Zn1 O3 89.11(16) 6 5_545 ?
N1 Zn1 O3 97.60(15) . 5_545 ?
O1 Zn1 O5 85.97(15) . . ?
O7 Zn1 O5 157.06(14) 6 . ?
N1 Zn1 O5 97.85(14) . . ?
O3 Zn1 O5 86.37(16) 5_545 . ?
O1 Zn1 Zn2 88.00(10) . . ?
O7 Zn1 Zn2 83.37(10) 6 . ?
N1 Zn1 Zn2 164.26(11) . . ?
O3 Zn1 Zn2 68.84(10) 5_545 . ?
O5 Zn1 Zn2 74.03(9) . . ?
O6 Zn2 O4 89.16(15) . 5_545 ?
O6 Zn2 O8 157.98(14) . 6 ?
O4 Zn2 O8 86.65(15) 5_545 6 ?
O6 Zn2 N2 103.96(14) . 7 ?
O4 Zn2 N2 101.07(14) 5_545 7 ?
O8 Zn2 N2 98.06(15) 6 7 ?
O6 Zn2 O2 89.69(16) . . ?
O4 Zn2 O2 158.47(14) 5_545 . ?
O8 Zn2 O2 86.40(15) 6 . ?
N2 Zn2 O2 100.07(14) 7 . ?
O6 Zn2 Zn1 83.45(10) . . ?
O4 Zn2 Zn1 88.55(10) 5_545 . ?
O8 Zn2 Zn1 74.84(10) 6 . ?
N2 Zn2 Zn1 167.82(10) 7 . ?
O2 Zn2 Zn1 69.97(10) . . ?
C8 S2 C11 91.2(2) . . ?
C17 N1 C13 107.8(4) . . ?
C17 N1 C16 108.7(4) . . ?
C13 N1 C16 107.9(5) . . ?
C17 N1 Zn1 111.9(3) . . ?
C13 N1 Zn1 112.1(3) . . ?
C16 N1 Zn1 108.4(3) . . ?
C1 O2 Zn2 138.6(3) . . ?
C7 O6 Zn2 121.3(3) . . ?
C7 O5 Zn1 130.8(3) . . ?
O2 C1 O1 126.5(4) . . ?
O2 C1 C2 116.6(4) . . ?
O1 C1 C2 116.9(4) . . ?
C9 C8 C7 126.5(5) . . ?
C9 C8 S2 111.6(4) . . ?
C7 C8 S2 121.6(4) . . ?
C1 O1 Zn1 116.2(3) . . ?
C10 C11 C12 127.4(5) . . ?
C10 C11 S2 111.7(4) . . ?
C12 C11 S2 120.8(4) . . ?
C11 C10 C9 112.6(5) . . ?
O6 C7 O5 126.8(4) . . ?
O6 C7 C8 117.2(4) . . ?
O5 C7 C8 116.0(4) . . ?
N1 C13 C14 109.9(4) . . ?
N1 C16 C15 110.0(4) . . ?
N1 C17 C18 110.8(4) . . ?
C8 C9 C10 112.9(5) . . ?
C2 S1 C5 91.4(2) . . ?
C3 C2 C1 127.9(5) . . ?
C3 C2 S1 111.4(4) . . ?
C1 C2 S1 120.4(4) . . ?
C30 N6 C28 119.3(7) . . ?
C30 N6 C29 120.0(8) . . ?
C28 N6 C29 120.5(7) . . ?
C2 C3 C4 112.6(5) . . ?
O12 C30 N6 124.9(9) . . ?
C27 N5 C26 122.6(10) . . ?
C27 N5 C25 118.8(10) . . ?
C26 N5 C25 116.4(8) . . ?
C21 N3 C20 124.4(9) . . ?
C21 N3 C19 118.9(9) . . ?
C20 N3 C19 116.6(9) . . ?
C24 N4 C22 119.5(9) . . ?
C24 N4 C23 123.3(9) . . ?
C22 N4 C23 116.8(9) . . ?
O10 C24 N4 124.9(10) . . ?
O11 C27 N5 123.7(13) . . ?
O9 C21 N3 127.5(10) . . ?
O8 C12 O7 126.7(4) . . ?
O8 C12 C11 116.0(4) . . ?
O7 C12 C11 117.2(4) . . ?
C12 O8 Zn2 132.5(3) . 6_455 ?
C12 O7 Zn1 121.9(3) . 6_455 ?
C4 C5 C6 126.9(5) . . ?
C4 C5 S1 111.7(4) . . ?
C6 C5 S1 121.2(4) . . ?
O3 C6 O4 126.0(4) . . ?
O3 C6 C5 116.2(4) . . ?
O4 C6 C5 117.8(4) . . ?
C5 C4 C3 113.0(5) . . ?
C6 O3 Zn1 140.5(3) . 5 ?
C6 O4 Zn2 114.7(3) . 5 ?
N2 C14 C13 111.0(4) . . ?
N2 C18 C17 110.5(4) . . ?
N2 C15 C16 111.1(5) . . ?
C18 N2 C14 107.8(5) . . ?
C18 N2 C15 108.5(4) . . ?
C14 N2 C15 107.4(5) . . ?
C18 N2 Zn2 110.8(3) . 7_554 ?
C14 N2 Zn2 112.3(3) . 7_554 ?
C15 N2 Zn2 109.9(3) . 7_554 ?

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
Zn2 O2 C1 O1 -8.8(9) . . . . ?
Zn2 O2 C1 C2 170.1(4) . . . . ?
C11 S2 C8 C9 0.1(4) . . . . ?
C11 S2 C8 C7 -174.0(5) . . . . ?
O2 C1 O1 Zn1 10.5(7) . . . . ?
C2 C1 O1 Zn1 -168.4(3) . . . . ?
C8 S2 C11 C10 0.1(4) . . . . ?
C8 S2 C11 C12 176.3(4) . . . . ?
C12 C11 C10 C9 -176.1(5) . . . . ?
S2 C11 C10 C9 -0.3(7) . . . . ?
Zn2 O6 C7 O5 -11.2(7) . . . . ?
Zn2 O6 C7 C8 169.4(3) . . . . ?
Zn1 O5 C7 O6 26.2(8) . . . . ?
Zn1 O5 C7 C8 -154.3(4) . . . . ?
C9 C8 C7 O6 -172.1(6) . . . . ?
S2 C8 C7 O6 1.0(7) . . . . ?
C9 C8 C7 O5 8.3(8) . . . . ?
S2 C8 C7 O5 -178.5(4) . . . . ?
C17 N1 C13 C14 63.9(7) . . . . ?
C16 N1 C13 C14 -53.3(7) . . . . ?
Zn1 N1 C13 C14 -172.5(5) . . . . ?
C17 N1 C16 C15 -52.3(7) . . . . ?
C13 N1 C16 C15 64.3(7) . . . . ?
Zn1 N1 C16 C15 -174.2(5) . . . . ?
C13 N1 C17 C18 -53.5(7) . . . . ?
C16 N1 C17 C18 63.2(6) . . . . ?
Zn1 N1 C17 C18 -177.1(5) . . . . ?
C7 C8 C9 C10 173.5(5) . . . . ?
S2 C8 C9 C10 -0.3(7) . . . . ?
C11 C10 C9 C8 0.3(8) . . . . ?
O2 C1 C2 C3 8.4(8) . . . . ?
O1 C1 C2 C3 -172.6(6) . . . . ?
O2 C1 C2 S1 -165.2(4) . . . . ?
O1 C1 C2 S1 13.8(7) . . . . ?
C5 S1 C2 C3 -1.1(5) . . . . ?
C5 S1 C2 C1 173.5(4) . . . . ?
C1 C2 C3 C4 -173.2(5) . . . . ?
S1 C2 C3 C4 0.9(7) . . . . ?
C28 N6 C30 O12 1.3(14) . . . . ?
C29 N6 C30 O12 175.3(9) . . . . ?
C22 N4 C24 O10 3.4(17) . . . . ?
C23 N4 C24 O10 175.6(11) . . . . ?
C26 N5 C27 O11 178.0(11) . . . . ?
C25 N5 C27 O11 15.6(19) . . . . ?
C20 N3 C21 O9 176.4(11) . . . . ?
C19 N3 C21 O9 -8.8(18) . . . . ?
C10 C11 C12 O8 -1.6(8) . . . . ?
S2 C11 C12 O8 -177.2(4) . . . . ?
C10 C11 C12 O7 178.5(5) . . . . ?
S2 C11 C12 O7 3.0(7) . . . . ?
O7 C12 O8 Zn2 -10.4(8) . . . 6_455 ?
C11 C12 O8 Zn2 169.8(3) . . . 6_455 ?
O8 C12 O7 Zn1 9.8(8) . . . 6_455 ?
C11 C12 O7 Zn1 -170.3(3) . . . 6_455 ?
C2 S1 C5 C4 1.0(5) . . . . ?
C2 S1 C5 C6 -173.7(5) . . . . ?
C4 C5 C6 O3 -3.1(9) . . . . ?
S1 C5 C6 O3 170.8(4) . . . . ?
C4 C5 C6 O4 178.8(6) . . . . ?
S1 C5 C6 O4 -7.3(7) . . . . ?
C6 C5 C4 C3 173.7(5) . . . . ?
S1 C5 C4 C3 -0.7(8) . . . . ?
C2 C3 C4 C5 -0.2(9) . . . . ?
O4 C6 O3 Zn1 17.1(9) . . . 5 ?
C5 C6 O3 Zn1 -160.8(4) . . . 5 ?
O3 C6 O4 Zn2 -5.4(7) . . . 5 ?
C5 C6 O4 Zn2 172.5(3) . . . 5 ?
N1 C13 C14 N2 -9.6(8) . . . . ?
N1 C17 C18 N2 -9.2(8) . . . . ?
N1 C16 C15 N2 -9.5(9) . . . . ?
C17 C18 N2 C14 63.5(7) . . . . ?
C17 C18 N2 C15 -52.5(7) . . . . ?
C17 C18 N2 Zn2 -173.2(5) . . . 7_554 ?
C13 C14 N2 C18 -52.8(7) . . . . ?
C13 C14 N2 C15 63.9(7) . . . . ?
C13 C14 N2 Zn2 -175.2(5) . . . 7_554 ?
C16 C15 N2 C18 63.4(8) . . . . ?
C16 C15 N2 C14 -52.8(8) . . . . ?
C16 C15 N2 Zn2 -175.3(5) . . . 7_554 ?

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
C13 H13B O9 0.97 2.55 3.322(9) 136.1 .
C16 H16A O5 0.97 2.64 3.150(7) 113.0 .
C16 H16B O3 0.97 2.49 3.106(7) 121.6 5_545
C17 H17A O10 0.97 2.47 3.318(9) 145.3 .
C9 H9 O9 0.93 2.59 3.436(8) 151.3 .
C3 H3 O11 0.93 2.57 3.398(10) 149.0 7
C29 H29C O12 0.96 2.54 3.470(13) 164.1 3_556
C24 H24 O9 0.93 2.56 3.327(11) 140.7 3
C18 H18B O8 0.97 2.65 3.254(7) 120.8 3
C15 H15B O2 0.97 2.53 3.032(7) 111.9 7_554

_refine_diff_density_max         0.533
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.068

_shelxl_version_number           2014-1

