# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_ECUT30
_database_code_depnum_ccdc_archive 'CCDC 1483504'
_audit_update_record             
;
2016-07-11 deposited with the CCDC.
2016-12-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C53 H32 F6 N6 O8 S2 Zn2'
_chemical_formula_weight         1189.71

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   22.4106(9)
_cell_length_b                   23.6354(9)
_cell_length_c                   15.2117(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 126.403(2)
_cell_angle_gamma                90.00
_cell_volume                     6485.1(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9997
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      27.27

_exptl_crystal_description       Block
_exptl_crystal_colour            Red
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2408
_exptl_absorpt_coefficient_mu    0.870
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8453
_exptl_absorpt_correction_T_max  0.8592
_exptl_absorpt_process_details   ?

_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            25725
_diffrn_reflns_av_R_equivalents  0.0202
_diffrn_reflns_av_sigmaI/netI    0.0189
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.42
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5728
_reflns_number_gt                4923
_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)+(0.0806P)²+3.1972P] 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         5728
_refine_ls_number_parameters     349
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0398
_refine_ls_wR_factor_ref         0.1262
_refine_ls_wR_factor_gt          0.1239
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_restrained_S_all      1.141
_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 0.30206(17) -0.00326(12) 0.3737(3) 0.0433(7) Uani 1 1 d . . .
H1 H 0.3061 -0.0195 0.4327 0.052 Uiso 1 1 calc R . .
C2 C 0.93517(13) 0.43321(10) 1.10448(17) 0.0305(5) Uani 1 1 d . . .
C3 C 0.57262(13) 0.08950(10) 0.39489(18) 0.0324(5) Uani 1 1 d . . .
C4 C 0.89107(13) 0.38735(10) 1.02291(19) 0.0353(6) Uani 1 1 d . . .
C5 C 0.61883(15) 0.13424(11) 0.4797(2) 0.0441(6) Uani 1 1 d . . .
C6 C 0.35865(15) -0.00945(11) 0.3623(2) 0.0387(6) Uani 1 1 d . . .
H6 H 0.4007 -0.0297 0.4154 0.046 Uiso 1 1 calc R . .
C7 C 0.23975(15) 0.02730(13) 0.2967(2) 0.0465(7) Uani 1 1 d . . .
C8 C 0.60479(18) 0.15089(14) 0.5532(2) 0.0616(9) Uani 1 1 d . . .
H8 H 0.5648 0.1356 0.5485 0.074 Uiso 1 1 calc R . .
C9 C 0.29319(14) 0.03995(13) 0.2021(2) 0.0476(7) Uani 1 1 d . . .
H9 H 0.2892 0.0542 0.1419 0.057 Uiso 1 1 calc R . .
C10 C 0.85844(17) 0.33426(13) 0.8662(2) 0.0536(8) Uani 1 1 d . . .
H10 H 0.8652 0.3260 0.8128 0.064 Uiso 1 1 calc R . .
C11 C 0.90263(15) 0.37415(11) 0.9452(2) 0.0403(6) Uani 1 1 d . . .
H11 H 0.9400 0.3921 0.9463 0.048 Uiso 1 1 calc R . .
C12 C 0.83630(16) 0.35885(12) 1.0220(2) 0.0492(7) Uani 1 1 d . . .
H12 H 0.8284 0.3676 1.0739 0.059 Uiso 1 1 calc R . .
C13 C 0.23549(15) 0.04813(14) 0.2083(2) 0.0542(8) Uani 1 1 d . . .
H13 H 0.1935 0.0676 0.1533 0.065 Uiso 1 1 calc R . .
C14 C 0.79411(17) 0.31811(14) 0.9457(3) 0.0594(8) Uani 1 1 d . . .
H14 H 0.7589 0.2984 0.9473 0.071 Uiso 1 1 calc R . .
C15 C 0.80396(16) 0.30638(12) 0.8661(3) 0.0548(8) Uani 1 1 d . . .
C16 C 0.7099(2) 0.21359(14) 0.6407(3) 0.0709(10) Uani 1 1 d . . .
C17 C 0.6505(2) 0.19065(16) 0.6342(3) 0.0749(11) Uani 1 1 d . . .
H17 H 0.6411 0.2017 0.6836 0.090 Uiso 1 1 calc R . .
C18 C 0.18157(17) 0.04053(14) 0.3100(3) 0.0568(8) Uani 1 1 d . . .
C19 C 0.6787(2) 0.15782(15) 0.4882(3) 0.0697(10) Uani 1 1 d . . .
H19 H 0.6886 0.1469 0.4392 0.084 Uiso 1 1 calc R . .
C20 C 0.13427(17) 0.08502(15) 0.2669(3) 0.0664(9) Uani 1 1 d . . .
H20 H 0.1324 0.1109 0.2192 0.080 Uiso 1 1 calc R . .
C21 C 0.0353(2) 0.13577(16) 0.2684(5) 0.0965(15) Uani 1 1 d . . .
C22 C 0.7240(2) 0.19716(17) 0.5678(3) 0.0861(13) Uani 1 1 d . . .
H22 H 0.7639 0.2125 0.5722 0.103 Uiso 1 1 calc R . .
C23 C 0.08753(19) 0.08855(15) 0.3015(4) 0.0758(11) Uani 1 1 d . . .
C24 C 0.0992(2) 0.04626(19) 0.3691(4) 0.0898(13) Uani 1 1 d . . .
C25 C 0.0640(3) 0.1958(2) 0.2860(10) 0.194(4) Uani 1 1 d . . .
C26 C 0.0000 0.2337(3) 0.2500 0.202(7) Uani 1 2 d S . .
C27 C 0.0635(3) 0.0340(3) 0.4262(6) 0.147(3) Uani 1 1 d . . .
H27A H 0.0624 0.0679 0.4599 0.221 Uiso 1 1 calc R . .
H27B H 0.0917 0.0056 0.4811 0.221 Uiso 1 1 calc R . .
H27C H 0.0138 0.0206 0.3738 0.221 Uiso 1 1 calc R . .
F1 F 0.1215(3) 0.20402(19) 0.3887(7) 0.283(4) Uani 1 1 d . . .
F2 F 0.0916(4) 0.20596(16) 0.2336(9) 0.305(5) Uani 1 1 d . . .
F3 F -0.0155(3) 0.2667(2) 0.1727(6) 0.318(5) Uani 1 1 d . . .
N1 N 0.75231(17) 0.26346(13) 0.7878(2) 0.0699(8) Uani 1 1 d . . .
N2 N 0.76261(19) 0.25578(15) 0.7203(3) 0.0805(9) Uani 1 1 d . . .
N3 N 0.35560(11) 0.01218(8) 0.27911(17) 0.0314(5) Uani 1 1 d . . .
O1 O 0.51730(10) 0.07074(8) 0.38659(14) 0.0429(4) Uani 1 1 d . . .
O2 O 0.59456(10) 0.07327(8) 0.34078(14) 0.0450(5) Uani 1 1 d . . .
O3 O 0.91104(10) 0.45251(8) 1.15415(14) 0.0443(5) Uani 1 1 d . . .
O4 O 0.99207(10) 0.45045(8) 1.11492(14) 0.0418(4) Uani 1 1 d . . .
S1 S 0.16854(8) 0.00181(5) 0.39313(12) 0.0858(4) Uani 1 1 d . . .
Zn1 Zn 0.444493(13) 0.010851(11) 0.274198(19) 0.02368(13) 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 C7 1.380(4) . ?
C1 C6 1.386(4) . ?
C1 H1 0.9300 . ?
C2 O3 1.248(3) . ?
C2 O4 1.256(3) . ?
C2 C4 1.495(3) . ?
C3 O2 1.244(3) . ?
C3 O1 1.251(3) . ?
C3 C5 1.507(3) . ?
C4 C11 1.388(3) . ?
C4 C12 1.393(4) . ?
C5 C8 1.385(4) . ?
C5 C19 1.388(4) . ?
C6 N3 1.329(3) . ?
C6 H6 0.9300 . ?
C7 C13 1.380(4) . ?
C7 C18 1.467(4) . ?
C8 C17 1.398(4) . ?
C8 H8 0.9300 . ?
C9 N3 1.347(3) . ?
C9 C13 1.365(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.379(4) . ?
C10 C15 1.387(5) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 C14 1.366(4) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.381(5) . ?
C14 H14 0.9300 . ?
C15 N1 1.467(4) . ?
C16 C22 1.377(5) . ?
C16 C17 1.385(5) . ?
C16 N2 1.469(4) . ?
C17 H17 0.9300 . ?
C18 C20 1.354(4) . ?
C18 S1 1.721(3) . ?
C19 C22 1.379(4) . ?
C19 H19 0.9300 . ?
C20 C23 1.427(4) . ?
C20 H20 0.9300 . ?
C21 C21 1.327(7) 2 ?
C21 C23 1.474(5) . ?
C21 C25 1.515(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.343(5) . ?
C24 C27 1.519(5) . ?
C24 S1 1.725(4) . ?
C25 F2 1.289(12) . ?
C25 F1 1.323(13) . ?
C25 C26 1.494(6) . ?
C26 F3 1.275(6) . ?
C26 F3 1.275(6) 2 ?
C26 C25 1.494(6) 2 ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
N1 N2 1.194(4) . ?
N3 Zn1 2.038(2) . ?
O1 Zn1 2.0682(16) . ?
O2 Zn1 2.0456(17) 2_655 ?
O3 Zn1 2.0428(16) 3_556 ?
O4 Zn1 2.0145(16) 4_656 ?
Zn1 O4 2.0144(16) 4_646 ?
Zn1 O3 2.0428(16) 3_444 ?
Zn1 O2 2.0456(17) 2_655 ?
Zn1 Zn1 2.9842(5) 2_655 ?

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
C7 C1 C6 119.3(3) . . ?
C7 C1 H1 120.4 . . ?
C6 C1 H1 120.4 . . ?
O3 C2 O4 125.3(2) . . ?
O3 C2 C4 117.2(2) . . ?
O4 C2 C4 117.5(2) . . ?
O2 C3 O1 125.6(2) . . ?
O2 C3 C5 116.3(2) . . ?
O1 C3 C5 118.1(2) . . ?
C11 C4 C12 119.5(2) . . ?
C11 C4 C2 120.3(2) . . ?
C12 C4 C2 120.2(2) . . ?
C8 C5 C19 118.8(3) . . ?
C8 C5 C3 121.4(3) . . ?
C19 C5 C3 119.8(2) . . ?
N3 C6 C1 123.0(2) . . ?
N3 C6 H6 118.5 . . ?
C1 C6 H6 118.5 . . ?
C1 C7 C13 117.7(3) . . ?
C1 C7 C18 121.9(3) . . ?
C13 C7 C18 120.3(3) . . ?
C5 C8 C17 120.2(3) . . ?
C5 C8 H8 119.9 . . ?
C17 C8 H8 119.9 . . ?
N3 C9 C13 123.1(2) . . ?
N3 C9 H9 118.4 . . ?
C13 C9 H9 118.4 . . ?
C11 C10 C15 120.1(3) . . ?
C11 C10 H10 119.9 . . ?
C15 C10 H10 119.9 . . ?
C10 C11 C4 119.7(3) . . ?
C10 C11 H11 120.2 . . ?
C4 C11 H11 120.2 . . ?
C14 C12 C4 120.7(3) . . ?
C14 C12 H12 119.6 . . ?
C4 C12 H12 119.6 . . ?
C9 C13 C7 119.7(3) . . ?
C9 C13 H13 120.1 . . ?
C7 C13 H13 120.1 . . ?
C12 C14 C15 119.8(3) . . ?
C12 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C14 C15 C10 120.2(3) . . ?
C14 C15 N1 113.0(3) . . ?
C10 C15 N1 126.8(3) . . ?
C22 C16 C17 120.1(3) . . ?
C22 C16 N2 113.5(3) . . ?
C17 C16 N2 126.4(3) . . ?
C16 C17 C8 119.8(3) . . ?
C16 C17 H17 120.1 . . ?
C8 C17 H17 120.1 . . ?
C20 C18 C7 127.1(3) . . ?
C20 C18 S1 110.1(2) . . ?
C7 C18 S1 122.7(2) . . ?
C22 C19 C5 121.3(3) . . ?
C22 C19 H19 119.4 . . ?
C5 C19 H19 119.4 . . ?
C18 C20 C23 113.7(3) . . ?
C18 C20 H20 123.1 . . ?
C23 C20 H20 123.1 . . ?
C21 C21 C23 130.57(19) 2 . ?
C21 C21 C25 110.5(2) 2 . ?
C23 C21 C25 118.7(3) . . ?
C16 C22 C19 119.8(4) . . ?
C16 C22 H22 120.1 . . ?
C19 C22 H22 120.1 . . ?
C24 C23 C20 112.7(3) . . ?
C24 C23 C21 125.5(3) . . ?
C20 C23 C21 121.8(3) . . ?
C23 C24 C27 130.5(4) . . ?
C23 C24 S1 111.0(3) . . ?
C27 C24 S1 118.4(3) . . ?
F2 C25 F1 102.5(5) . . ?
F2 C25 C26 111.8(8) . . ?
F1 C25 C26 113.2(8) . . ?
F2 C25 C21 112.1(8) . . ?
F1 C25 C21 111.1(8) . . ?
C26 C25 C21 106.4(4) . . ?
F3 C26 F3 104.6(8) . 2 ?
F3 C26 C25 112.5(5) . . ?
F3 C26 C25 110.6(5) 2 . ?
F3 C26 C25 110.6(5) . 2 ?
F3 C26 C25 112.5(5) 2 2 ?
C25 C26 C25 106.2(5) . 2 ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N2 N1 C15 110.0(3) . . ?
N1 N2 C16 110.0(3) . . ?
C6 N3 C9 117.1(2) . . ?
C6 N3 Zn1 122.02(18) . . ?
C9 N3 Zn1 120.60(18) . . ?
C3 O1 Zn1 125.07(15) . . ?
C3 O2 Zn1 130.67(16) . 2_655 ?
C2 O3 Zn1 136.65(16) . 3_556 ?
C2 O4 Zn1 119.66(15) . 4_656 ?
C18 S1 C24 92.54(18) . . ?
O4 Zn1 N3 101.52(8) 4_646 . ?
O4 Zn1 O3 88.42(8) 4_646 3_444 ?
N3 Zn1 O3 101.25(8) . 3_444 ?
O4 Zn1 O2 163.39(8) 4_646 2_655 ?
N3 Zn1 O2 95.09(8) . 2_655 ?
O3 Zn1 O2 88.78(8) 3_444 2_655 ?
O4 Zn1 O1 88.53(8) 4_646 . ?
N3 Zn1 O1 105.54(8) . . ?
O3 Zn1 O1 153.10(8) 3_444 . ?
O2 Zn1 O1 86.59(8) 2_655 . ?
O4 Zn1 Zn1 85.94(5) 4_646 2_655 ?
N3 Zn1 Zn1 170.20(6) . 2_655 ?
O3 Zn1 Zn1 72.35(5) 3_444 2_655 ?
O2 Zn1 Zn1 77.61(5) 2_655 2_655 ?
O1 Zn1 Zn1 80.78(5) . 2_655 ?

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
O3 C2 C4 C11 163.1(2) . . . . ?
O4 C2 C4 C11 -14.7(3) . . . . ?
O3 C2 C4 C12 -14.7(3) . . . . ?
O4 C2 C4 C12 167.5(2) . . . . ?
O2 C3 C5 C8 -172.5(3) . . . . ?
O1 C3 C5 C8 5.5(4) . . . . ?
O2 C3 C5 C19 4.7(4) . . . . ?
O1 C3 C5 C19 -177.2(3) . . . . ?
C7 C1 C6 N3 -0.9(4) . . . . ?
C6 C1 C7 C13 3.0(5) . . . . ?
C6 C1 C7 C18 -173.4(3) . . . . ?
C19 C5 C8 C17 -0.1(5) . . . . ?
C3 C5 C8 C17 177.1(3) . . . . ?
C15 C10 C11 C4 -1.7(4) . . . . ?
C12 C4 C11 C10 1.9(4) . . . . ?
C2 C4 C11 C10 -175.9(2) . . . . ?
C11 C4 C12 C14 0.1(4) . . . . ?
C2 C4 C12 C14 177.9(3) . . . . ?
N3 C9 C13 C7 -0.1(5) . . . . ?
C1 C7 C13 C9 -2.5(5) . . . . ?
C18 C7 C13 C9 173.9(3) . . . . ?
C4 C12 C14 C15 -2.3(5) . . . . ?
C12 C14 C15 C10 2.5(5) . . . . ?
C12 C14 C15 N1 -177.5(3) . . . . ?
C11 C10 C15 C14 -0.5(5) . . . . ?
C11 C10 C15 N1 179.5(3) . . . . ?
C22 C16 C17 C8 -0.2(6) . . . . ?
N2 C16 C17 C8 179.7(3) . . . . ?
C5 C8 C17 C16 0.2(6) . . . . ?
C1 C7 C18 C20 153.5(4) . . . . ?
C13 C7 C18 C20 -22.8(5) . . . . ?
C1 C7 C18 S1 -22.2(5) . . . . ?
C13 C7 C18 S1 161.5(3) . . . . ?
C8 C5 C19 C22 0.0(6) . . . . ?
C3 C5 C19 C22 -177.3(3) . . . . ?
C7 C18 C20 C23 -175.6(3) . . . . ?
S1 C18 C20 C23 0.6(4) . . . . ?
C17 C16 C22 C19 0.1(7) . . . . ?
N2 C16 C22 C19 -179.8(4) . . . . ?
C5 C19 C22 C16 0.0(6) . . . . ?
C18 C20 C23 C24 -0.9(5) . . . . ?
C18 C20 C23 C21 176.5(4) . . . . ?
C21 C21 C23 C24 -48.3(11) 2 . . . ?
C25 C21 C23 C24 125.4(7) . . . . ?
C21 C21 C23 C20 134.6(8) 2 . . . ?
C25 C21 C23 C20 -51.7(9) . . . . ?
C20 C23 C24 C27 178.9(5) . . . . ?
C21 C23 C24 C27 1.6(9) . . . . ?
C20 C23 C24 S1 0.8(5) . . . . ?
C21 C23 C24 S1 -176.5(4) . . . . ?
C21 C21 C25 F2 -124.9(8) 2 . . . ?
C23 C21 C25 F2 60.2(12) . . . . ?
C21 C21 C25 F1 121.2(7) 2 . . . ?
C23 C21 C25 F1 -53.7(10) . . . . ?
C21 C21 C25 C26 -2.5(11) 2 . . . ?
C23 C21 C25 C26 -177.4(5) . . . . ?
F2 C25 C26 F3 2.3(11) . . . . ?
F1 C25 C26 F3 117.4(9) . . . . ?
C21 C25 C26 F3 -120.3(7) . . . . ?
F2 C25 C26 F3 -114.3(10) . . . 2 ?
F1 C25 C26 F3 0.8(8) . . . 2 ?
C21 C25 C26 F3 123.1(8) . . . 2 ?
F2 C25 C26 C25 123.4(12) . . . 2 ?
F1 C25 C26 C25 -121.5(10) . . . 2 ?
C21 C25 C26 C25 0.8(4) . . . 2 ?
C14 C15 N1 N2 178.9(3) . . . . ?
C10 C15 N1 N2 -1.1(5) . . . . ?
C15 N1 N2 C16 -178.9(3) . . . . ?
C22 C16 N2 N1 -172.4(4) . . . . ?
C17 C16 N2 N1 7.7(6) . . . . ?
C1 C6 N3 C9 -1.7(4) . . . . ?
C1 C6 N3 Zn1 172.2(2) . . . . ?
C13 C9 N3 C6 2.3(4) . . . . ?
C13 C9 N3 Zn1 -171.8(2) . . . . ?
O2 C3 O1 Zn1 -3.7(4) . . . . ?
C5 C3 O1 Zn1 178.48(16) . . . . ?
O1 C3 O2 Zn1 -2.5(4) . . . 2_655 ?
C5 C3 O2 Zn1 175.37(17) . . . 2_655 ?
O4 C2 O3 Zn1 -5.0(4) . . . 3_556 ?
C4 C2 O3 Zn1 177.45(17) . . . 3_556 ?
O3 C2 O4 Zn1 3.9(3) . . . 4_656 ?
C4 C2 O4 Zn1 -178.55(15) . . . 4_656 ?
C20 C18 S1 C24 -0.1(3) . . . . ?
C7 C18 S1 C24 176.2(3) . . . . ?
C23 C24 S1 C18 -0.4(4) . . . . ?
C27 C24 S1 C18 -178.8(5) . . . . ?
C6 N3 Zn1 O4 18.4(2) . . . 4_646 ?
C9 N3 Zn1 O4 -167.8(2) . . . 4_646 ?
C6 N3 Zn1 O3 109.1(2) . . . 3_444 ?
C9 N3 Zn1 O3 -77.1(2) . . . 3_444 ?
C6 N3 Zn1 O2 -161.1(2) . . . 2_655 ?
C9 N3 Zn1 O2 12.7(2) . . . 2_655 ?
C6 N3 Zn1 O1 -73.2(2) . . . . ?
C9 N3 Zn1 O1 100.5(2) . . . . ?
C6 N3 Zn1 Zn1 157.5(2) . . . 2_655 ?
C9 N3 Zn1 Zn1 -28.7(5) . . . 2_655 ?
C3 O1 Zn1 O4 91.2(2) . . . 4_646 ?
C3 O1 Zn1 N3 -167.28(19) . . . . ?
C3 O1 Zn1 O3 7.6(3) . . . 3_444 ?
C3 O1 Zn1 O2 -72.9(2) . . . 2_655 ?
C3 O1 Zn1 Zn1 5.05(19) . . . 2_655 ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.819
_refine_diff_density_min         -0.470
_refine_diff_density_rms         0.108

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 0.156 -0.250 516 173 ' '
2 0.000 0.844 0.250 516 174 ' '
3 0.500 0.344 0.250 516 174 ' '
4 0.500 0.656 -0.250 516 173 ' '
_platon_squeeze_details          
;
;

