# Electronic Supplementary Material (ESI) for ChemComm.
# 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_z
_database_code_depnum_ccdc_archive 'CCDC 1062340'
_audit_update_record             
;
2015-04-29 deposited with the CCDC.
2017-09-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H28 N16 O18 S2 Zn2'
_chemical_formula_weight         1215.64

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'
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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/n

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

_cell_length_a                   8.6739(4)
_cell_length_b                   13.1233(6)
_cell_length_c                   21.5232(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.249(4)
_cell_angle_gamma                90.00
_cell_volume                     2443.26(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5053
_cell_measurement_theta_min      3.7870
_cell_measurement_theta_max      28.7550

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.28
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1232
_exptl_absorpt_coefficient_mu    1.159
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.72639
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_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            20574
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_av_sigmaI/netI    0.0403
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.03
_diffrn_reflns_theta_max         26.37
_reflns_number_total             4995
_reflns_number_gt                3704
_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 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)+(0.0747P)²+6.7910P] where P=(Fo²+2Fc²)/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_number_reflns         4995
_refine_ls_number_parameters     347
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0873
_refine_ls_R_factor_gt           0.0625
_refine_ls_wR_factor_ref         0.1764
_refine_ls_wR_factor_gt          0.1591
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.064
_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 0.50822(7) 0.04813(4) 0.20019(3) 0.0385(2) Uani 1 1 d . . .
S1 S 0.50026(15) 0.05719(10) 0.35051(6) 0.0429(3) Uani 1 1 d . . .
C1 C 0.2042(10) 0.0310(5) -0.0092(3) 0.081(2) Uani 1 1 d . . .
H1A H 0.1504 -0.0296 -0.0051 0.098 Uiso 1 1 calc R . .
C2 C 0.2446(8) 0.0895(5) 0.0428(3) 0.0603(16) Uani 1 1 d . . .
H2A H 0.2156 0.0688 0.0816 0.072 Uiso 1 1 calc R . .
C3 C 0.7699(6) 0.1657(4) 0.1462(3) 0.0563(15) Uani 1 1 d . . .
H3A H 0.8449 0.1254 0.1673 0.068 Uiso 1 1 calc R . .
C4 C 0.1938(6) 0.1600(5) 0.2306(2) 0.0490(13) Uani 1 1 d . . .
H4A H 0.1765 0.1162 0.2634 0.059 Uiso 1 1 calc R . .
C5 C 0.0772(6) 0.1195(4) -0.2583(2) 0.0485(13) Uani 1 1 d . . .
H5A H -0.0142 0.1302 -0.2829 0.058 Uiso 1 1 calc R . .
C6 C 0.7606(6) 0.0919(4) -0.1575(3) 0.0482(13) Uani 1 1 d . . .
H6A H 0.8345 0.0458 -0.1692 0.058 Uiso 1 1 calc R . .
C7 C 0.1156(7) 0.2455(5) 0.2171(2) 0.0546(15) Uani 1 1 d . . .
H7A H 0.0354 0.2720 0.2386 0.066 Uiso 1 1 calc R . .
C8 C 0.3237(5) 0.1507(4) -0.0733(2) 0.0356(10) Uani 1 1 d . . .
C9 C 0.3675(6) 0.2073(4) -0.0208(2) 0.0375(10) Uani 1 1 d . . .
H9A H 0.4251 0.2664 -0.0247 0.045 Uiso 1 1 calc R . .
C10 C 0.7901(7) 0.1828(4) -0.1309(3) 0.0529(14) Uani 1 1 d . . .
H10A H 0.8874 0.2107 -0.1211 0.063 Uiso 1 1 calc R . .
C11 C 0.5414(6) 0.1621(4) -0.1424(2) 0.0381(11) Uani 1 1 d . . .
C12 C 0.2744(6) 0.1396(4) -0.1902(2) 0.0371(10) Uani 1 1 d . . .
C13 C 0.2436(8) 0.0622(5) -0.0673(3) 0.0616(17) Uani 1 1 d . . .
H13A H 0.2155 0.0230 -0.1023 0.074 Uiso 1 1 calc R . .
C14 C 0.3722(6) 0.1866(4) -0.1371(2) 0.0367(10) Uani 1 1 d . . .
C15 C 0.1666(6) 0.0368(4) -0.2587(2) 0.0469(12) Uani 1 1 d . . .
H15A H 0.1485 -0.0198 -0.2842 0.056 Uiso 1 1 calc R . .
C16 C 0.3266(5) 0.1773(4) 0.0376(2) 0.0356(10) Uani 1 1 d . . .
C17 C 0.3790(5) 0.2438(3) 0.0945(2) 0.0360(10) Uani 1 1 d . . .
C18 C 0.5494(6) 0.2252(4) 0.1110(2) 0.0404(11) Uani 1 1 d . . .
C19 C 0.2878(5) 0.2234(4) 0.1500(2) 0.0377(11) Uani 1 1 d . . .
C20 C 0.7973(7) 0.2458(5) 0.1110(4) 0.073(2) Uani 1 1 d . . .
H20A H 0.8936 0.2714 0.1028 0.088 Uiso 1 1 calc R . .
N1 N 0.6553(5) 0.2836(4) 0.0891(3) 0.0572(13) Uani 1 1 d . . .
N2 N 0.6127(5) 0.1520(3) 0.14654(19) 0.0404(9) Uani 1 1 d . . .
N3 N 0.1756(5) 0.2874(4) 0.1654(2) 0.0484(11) Uani 1 1 d . . .
N4 N 0.3043(5) 0.1463(3) 0.18857(18) 0.0407(9) Uani 1 1 d . . .
N5 N 0.6520(5) 0.2269(3) -0.1209(2) 0.0463(10) Uani 1 1 d . . .
N6 N 0.6028(5) 0.0780(3) -0.16470(19) 0.0414(10) Uani 1 1 d . . .
N7 N 0.1442(5) 0.1858(3) -0.21521(19) 0.0446(10) Uani 1 1 d . . .
N8 N 0.2907(5) 0.0491(3) -0.21511(18) 0.0408(9) Uani 1 1 d . . .
O1 O 0.3680(4) 0.3483(3) 0.07871(16) 0.0444(8) Uani 1 1 d . . .
H1B H 0.2819 0.3601 0.0619 0.067 Uiso 1 1 calc R . .
O-W1 O 0.3478(6) -0.4919(4) -0.0548(3) 0.0862(15) Uiso 1 1 d . . .
O-W2 O 0.0790(5) 0.3816(4) 0.0231(2) 0.0767(14) Uani 1 1 d . . .
O2 O 0.3624(5) 0.2946(3) -0.14184(16) 0.0486(9) Uani 1 1 d . . .
H2B H 0.2781 0.3137 -0.1314 0.073 Uiso 1 1 calc R . .
O-W3 O 0.3607(6) -0.4193(4) 0.0636(3) 0.0975(19) Uani 1 1 d . . .
O3 O 0.5383(4) 0.0988(3) 0.28915(16) 0.0460(8) Uani 1 1 d . . .
O4 O 0.5609(8) 0.1329(4) 0.3951(2) 0.0965(19) Uani 1 1 d . . .
O5 O 0.5768(8) -0.0367(4) 0.3644(3) 0.105(2) Uani 1 1 d . . .
O6 O 0.3388(6) 0.0423(7) 0.3519(3) 0.139(3) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O3 2.025(3) . ?
Zn1 N6 2.035(4) 3_655 ?
Zn1 N2 2.041(4) . ?
Zn1 N8 2.165(4) 3_655 ?
Zn1 N4 2.188(4) . ?
S1 O6 1.416(5) . ?
S1 O5 1.421(5) . ?
S1 O4 1.452(5) . ?
S1 O3 1.489(4) . ?
C1 C13 1.382(8) . ?
C1 C2 1.380(8) . ?
C2 C16 1.363(7) . ?
C3 C20 1.327(9) . ?
C3 N2 1.376(7) . ?
C4 C7 1.333(8) . ?
C4 N4 1.377(7) . ?
C5 C15 1.334(7) . ?
C5 N7 1.370(7) . ?
C6 C10 1.339(8) . ?
C6 N6 1.378(7) . ?
C7 N3 1.378(7) . ?
C8 C13 1.365(7) . ?
C8 C9 1.380(6) . ?
C8 C14 1.541(6) . ?
C9 C16 1.389(7) . ?
C10 N5 1.363(7) . ?
C11 N6 1.331(6) . ?
C11 N5 1.339(6) . ?
C11 C14 1.515(7) . ?
C12 N8 1.316(6) . ?
C12 N7 1.357(6) . ?
C12 C14 1.503(7) . ?
C14 O2 1.423(6) . ?
C15 N8 1.385(6) . ?
C16 C17 1.544(6) . ?
C17 O1 1.415(6) . ?
C17 C19 1.504(7) . ?
C17 C18 1.513(7) . ?
C18 N1 1.310(7) . ?
C18 N2 1.322(6) . ?
C19 N4 1.310(6) . ?
C19 N3 1.345(6) . ?
C20 N1 1.379(7) . ?
N6 Zn1 2.035(4) 3_655 ?
N8 Zn1 2.165(4) 3_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
O3 Zn1 N6 130.27(16) . 3_655 ?
O3 Zn1 N2 106.50(16) . . ?
N6 Zn1 N2 123.23(16) 3_655 . ?
O3 Zn1 N8 90.42(15) . 3_655 ?
N6 Zn1 N8 86.00(16) 3_655 3_655 ?
N2 Zn1 N8 95.19(16) . 3_655 ?
O3 Zn1 N4 87.77(15) . . ?
N6 Zn1 N4 94.59(16) 3_655 . ?
N2 Zn1 N4 86.06(16) . . ?
N8 Zn1 N4 178.03(15) 3_655 . ?
O6 S1 O5 108.9(5) . . ?
O6 S1 O4 113.0(5) . . ?
O5 S1 O4 108.3(4) . . ?
O6 S1 O3 110.7(3) . . ?
O5 S1 O3 112.0(3) . . ?
O4 S1 O3 104.0(3) . . ?
C13 C1 C2 120.3(6) . . ?
C16 C2 C1 120.4(5) . . ?
C20 C3 N2 109.0(5) . . ?
C7 C4 N4 109.5(5) . . ?
C15 C5 N7 107.6(5) . . ?
C10 C6 N6 108.9(5) . . ?
C4 C7 N3 107.2(5) . . ?
C13 C8 C9 119.5(5) . . ?
C13 C8 C14 121.2(4) . . ?
C9 C8 C14 119.2(4) . . ?
C8 C9 C16 121.0(5) . . ?
C6 C10 N5 107.7(5) . . ?
N6 C11 N5 110.9(4) . . ?
N6 C11 C14 128.3(4) . . ?
N5 C11 C14 120.8(4) . . ?
N8 C12 N7 110.7(4) . . ?
N8 C12 C14 127.5(4) . . ?
N7 C12 C14 121.6(4) . . ?
C8 C13 C1 119.9(5) . . ?
O2 C14 C12 109.1(4) . . ?
O2 C14 C11 105.0(4) . . ?
C12 C14 C11 110.5(4) . . ?
O2 C14 C8 110.4(4) . . ?
C12 C14 C8 112.1(4) . . ?
C11 C14 C8 109.4(4) . . ?
C5 C15 N8 109.0(5) . . ?
C2 C16 C9 118.9(5) . . ?
C2 C16 C17 122.5(4) . . ?
C9 C16 C17 118.6(4) . . ?
O1 C17 C19 109.4(4) . . ?
O1 C17 C18 105.1(4) . . ?
C19 C17 C18 110.3(4) . . ?
O1 C17 C16 110.2(4) . . ?
C19 C17 C16 112.8(4) . . ?
C18 C17 C16 108.6(4) . . ?
N1 C18 N2 111.2(4) . . ?
N1 C18 C17 121.3(4) . . ?
N2 C18 C17 127.5(5) . . ?
N4 C19 N3 111.9(4) . . ?
N4 C19 C17 126.9(4) . . ?
N3 C19 C17 121.1(4) . . ?
C3 C20 N1 106.7(5) . . ?
C18 N1 C20 107.4(5) . . ?
C18 N2 C3 105.7(4) . . ?
C18 N2 Zn1 129.0(3) . . ?
C3 N2 Zn1 124.9(4) . . ?
C19 N3 C7 105.9(4) . . ?
C19 N4 C4 105.5(4) . . ?
C19 N4 Zn1 125.2(3) . . ?
C4 N4 Zn1 126.7(3) . . ?
C11 N5 C10 106.9(5) . . ?
C11 N6 C6 105.7(4) . . ?
C11 N6 Zn1 128.3(3) . 3_655 ?
C6 N6 Zn1 126.1(4) . 3_655 ?
C12 N7 C5 106.5(4) . . ?
C12 N8 C15 106.2(4) . . ?
C12 N8 Zn1 125.5(3) . 3_655 ?
C15 N8 Zn1 127.6(3) . 3_655 ?
S1 O3 Zn1 134.1(2) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.664
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.090
####################################################################### 
# 
# 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_160125a
_database_code_depnum_ccdc_archive 'CCDC 1560464'
_audit_update_record             
;
2017-07-05 deposited with the CCDC.
2017-09-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H33 N7 O8 Zn'
_chemical_formula_weight         648.97

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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                   25.469(3)
_cell_length_b                   12.0512(10)
_cell_length_c                   21.5230(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 116.159(3)
_cell_angle_gamma                90.00
_cell_volume                     5929.5(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    123(4)
_cell_measurement_reflns_used    2952
_cell_measurement_theta_min      3.8730
_cell_measurement_theta_max      70.6440

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2704
_exptl_absorpt_coefficient_mu    1.671
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7205
_exptl_absorpt_correction_T_max  0.8507
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(4)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\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            11914
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_av_sigmaI/netI    0.0721
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.87
_diffrn_reflns_theta_max         66.04
_reflns_number_total             5174
_reflns_number_gt                3654
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_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)+(0.1079P)²+4.2016P] where P=(Fo²+2Fc²)/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_number_reflns         5174
_refine_ls_number_parameters     481
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0944
_refine_ls_R_factor_gt           0.0664
_refine_ls_wR_factor_ref         0.1988
_refine_ls_wR_factor_gt          0.1769
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.60884(2) 0.52999(6) 0.66868(3) 0.0316(2) Uani 1 1 d . . .
N1 N 0.54689(16) 0.6362(3) 0.66462(18) 0.0311(9) Uani 1 1 d . . .
N2 N 0.45893(18) 0.7020(4) 0.6347(2) 0.0422(10) Uani 1 1 d . . .
H2 H 0.4215 0.7046 0.6191 0.051 Uiso 1 1 calc R . .
N3 N 0.54818(16) 0.4253(3) 0.59688(18) 0.0316(9) Uani 1 1 d . . .
N4 N 0.46026(17) 0.3757(3) 0.52159(18) 0.0359(10) Uani 1 1 d . . .
H4 H 0.4228 0.3707 0.5007 0.043 Uiso 1 1 calc R . .
N5 N 0.6434(15) 0.067(2) 0.7469(16) 0.125(8) Uani 0.592(16) 1 d P A 1
N5' N 0.617(2) 0.027(5) 0.721(3) 0.155(18) Uani 0.408(16) 1 d P A 2
N6 N 0.2622(2) 0.8014(6) 0.6054(3) 0.084(2) Uani 1 1 d . . .
N7 N 0.427(3) 0.032(4) 0.519(3) 0.184(17) Uani 0.523(18) 1 d P B 1
N7' N 0.381(4) 0.052(5) 0.491(3) 0.20(2) Uani 0.477(18) 1 d P B 2
O1 O 0.65962(14) 0.4341(3) 0.74289(16) 0.0430(9) Uani 1 1 d . . .
O2 O 0.63936(15) 0.5057(3) 0.82528(17) 0.0397(8) Uani 1 1 d . . .
O3 O 0.64581(13) 0.5790(3) 0.60567(15) 0.0353(8) Uani 1 1 d . . .
O4 O 0.67941(14) 0.6748(4) 0.70238(16) 0.0477(10) Uani 1 1 d . . .
O5 O 0.40447(13) 0.4988(3) 0.58112(16) 0.0386(8) Uani 1 1 d . . .
H5 H 0.3890 0.5048 0.6073 0.058 Uiso 1 1 calc R . .
O6 O 0.6257(9) 0.1424(18) 0.6492(11) 0.217(11) Uani 0.592(16) 1 d P A 1
O6' O 0.5586(14) 0.0018(18) 0.7659(13) 0.160(10) Uani 0.408(16) 1 d P A 2
O7 O 0.3461(2) 0.7697(5) 0.5957(3) 0.0920(17) Uani 1 1 d . . .
O8 O 0.4706(12) 0.0565(16) 0.6294(12) 0.177(11) Uani 0.523(18) 1 d P B 1
O8' O 0.3893(17) 0.048(3) 0.597(2) 0.239(17) Uani 0.477(18) 1 d P B 2
C1 C 0.49038(19) 0.6113(4) 0.6378(2) 0.0304(10) Uani 1 1 d . . .
C2 C 0.4963(3) 0.7896(5) 0.6604(3) 0.0513(14) Uani 1 1 d . . .
H2A H 0.4863 0.8626 0.6643 0.062 Uiso 1 1 calc R . .
C3 C 0.5511(2) 0.7488(4) 0.6792(3) 0.0438(13) Uani 1 1 d . . .
H3 H 0.5856 0.7897 0.6986 0.053 Uiso 1 1 calc R . .
C4 C 0.4911(2) 0.4361(4) 0.5780(2) 0.0323(11) Uani 1 1 d . . .
C5 C 0.4988(2) 0.3228(4) 0.5026(2) 0.0406(12) Uani 1 1 d . . .
H5A H 0.4895 0.2754 0.4651 0.049 Uiso 1 1 calc R . .
C6 C 0.5529(2) 0.3536(4) 0.5491(2) 0.0372(11) Uani 1 1 d . . .
H6 H 0.5878 0.3305 0.5492 0.045 Uiso 1 1 calc R . .
C7 C 0.4659(2) 0.4947(4) 0.6203(2) 0.0331(11) Uani 1 1 d . . .
C8 C 0.5000 0.4851(6) 0.7500 0.0301(14) Uani 1 2 d S . .
H8 H 0.5000 0.5623 0.7500 0.036 Uiso 1 2 calc SR . .
C9 C 0.4844(2) 0.4296(4) 0.6884(2) 0.0312(10) Uani 1 1 d . . .
C10 C 0.4835(3) 0.3148(5) 0.6885(3) 0.0500(14) Uani 1 1 d . . .
H10 H 0.4718 0.2761 0.6471 0.060 Uiso 1 1 calc R . .
C11 C 0.5000 0.2572(7) 0.7500 0.061(2) Uani 1 2 d S . .
H11 H 0.5000 0.1800 0.7500 0.074 Uiso 1 2 calc SR . .
C12 C 0.66457(19) 0.4386(4) 0.8042(2) 0.0355(11) Uani 1 1 d . . .
C13 C 0.67887(19) 0.6543(5) 0.6454(2) 0.0370(12) Uani 1 1 d . . .
C14 C 0.70666(19) 0.3546(4) 0.8532(2) 0.0357(11) Uani 1 1 d . . .
C15 C 0.7424(2) 0.2948(5) 0.8327(2) 0.0406(13) Uani 1 1 d . . .
H15 H 0.7404 0.3062 0.7889 0.049 Uiso 1 1 calc R . .
C16 C 0.7819(2) 0.2171(4) 0.8774(2) 0.0356(11) Uani 1 1 d . . .
C17 C 0.7846(2) 0.1998(4) 0.9432(2) 0.0351(11) Uani 1 1 d . . .
H17 H 0.8107 0.1478 0.9728 0.042 Uiso 1 1 calc R . .
C18 C 0.7488(2) 0.2594(4) 0.9648(2) 0.0355(11) Uani 1 1 d . . .
C19 C 0.7104(2) 0.3380(5) 0.9195(2) 0.0376(12) Uani 1 1 d . . .
H19 H 0.6870 0.3800 0.9336 0.045 Uiso 1 1 calc R . .
C20 C 0.6145(10) 0.1421(19) 0.6998(10) 0.107(7) Uani 0.592(16) 1 d P A 1
H20 H 0.5880 0.1909 0.7041 0.129 Uiso 0.592(16) 1 calc PR A 1
C21 C 0.6339(13) 0.061(3) 0.8102(15) 0.157(11) Uani 0.592(16) 1 d P A 1
H21A H 0.5997 0.1025 0.8032 0.236 Uiso 0.592(16) 1 calc PR A 1
H21B H 0.6673 0.0906 0.8488 0.236 Uiso 0.592(16) 1 calc PR A 1
H21C H 0.6285 -0.0155 0.8194 0.236 Uiso 0.592(16) 1 calc PR A 1
C22 C 0.6873(13) -0.012(2) 0.7460(14) 0.116(8) Uani 0.592(16) 1 d P A 1
H22A H 0.6834 -0.0817 0.7655 0.175 Uiso 0.592(16) 1 calc PR A 1
H22B H 0.7258 0.0171 0.7728 0.175 Uiso 0.592(16) 1 calc PR A 1
H22C H 0.6812 -0.0236 0.6992 0.175 Uiso 0.592(16) 1 calc PR A 1
C20' C 0.611(3) -0.004(4) 0.777(3) 0.146(15) Uani 0.408(16) 1 d P A 2
H20' H 0.6418 -0.0271 0.8186 0.175 Uiso 0.408(16) 1 calc PR A 2
C21' C 0.563(2) 0.059(3) 0.659(2) 0.19(2) Uani 0.408(16) 1 d P A 2
H21D H 0.5495 0.1291 0.6664 0.291 Uiso 0.408(16) 1 calc PR A 2
H21E H 0.5336 0.0036 0.6491 0.291 Uiso 0.408(16) 1 calc PR A 2
H21F H 0.5723 0.0647 0.6197 0.291 Uiso 0.408(16) 1 calc PR A 2
C22' C 0.671(3) 0.030(5) 0.713(3) 0.18(2) Uani 0.408(16) 1 d P A 2
H22D H 0.6919 0.0964 0.7337 0.276 Uiso 0.408(16) 1 calc PR A 2
H22E H 0.6618 0.0280 0.6649 0.276 Uiso 0.408(16) 1 calc PR A 2
H22F H 0.6944 -0.0336 0.7359 0.276 Uiso 0.408(16) 1 calc PR A 2
C23 C 0.3141(3) 0.7528(7) 0.6234(4) 0.078(2) Uani 1 1 d . . .
H23 H 0.3268 0.7024 0.6598 0.094 Uiso 1 1 calc R . .
C24 C 0.2373(4) 0.8794(7) 0.5491(4) 0.106(3) Uani 1 1 d . . .
H24A H 0.2196 0.9395 0.5623 0.159 Uiso 1 1 calc R . .
H24B H 0.2082 0.8428 0.5091 0.159 Uiso 1 1 calc R . .
H24C H 0.2675 0.9077 0.5383 0.159 Uiso 1 1 calc R . .
C25 C 0.2234(4) 0.7670(10) 0.6373(5) 0.130(4) Uani 1 1 d . . .
H25A H 0.1849 0.7526 0.6015 0.195 Uiso 1 1 calc R . .
H25B H 0.2217 0.8252 0.6668 0.195 Uiso 1 1 calc R . .
H25C H 0.2387 0.7009 0.6642 0.195 Uiso 1 1 calc R . .
C26 C 0.4752(17) 0.063(3) 0.574(2) 0.165(14) Uani 0.523(18) 1 d P B 1
H26 H 0.5089 0.0876 0.5716 0.198 Uiso 0.523(18) 1 calc PR B 1
C27 C 0.375(3) -0.005(5) 0.526(4) 0.21(3) Uani 0.523(18) 1 d P B 1
H27A H 0.3699 -0.0834 0.5175 0.314 Uiso 0.523(18) 1 calc PR B 1
H27B H 0.3414 0.0339 0.4940 0.314 Uiso 0.523(18) 1 calc PR B 1
H27C H 0.3804 0.0096 0.5727 0.314 Uiso 0.523(18) 1 calc PR B 1
C28 C 0.422(3) 0.032(4) 0.449(3) 0.22(2) Uani 0.523(18) 1 d P B 1
H28A H 0.4586 0.0079 0.4496 0.329 Uiso 0.523(18) 1 calc PR B 1
H28B H 0.4138 0.1062 0.4299 0.329 Uiso 0.523(18) 1 calc PR B 1
H28C H 0.3915 -0.0168 0.4199 0.329 Uiso 0.523(18) 1 calc PR B 1
C26' C 0.398(3) 0.098(4) 0.553(3) 0.182(18) Uani 0.477(18) 1 d P B 2
H26' H 0.4168 0.1665 0.5628 0.219 Uiso 0.477(18) 1 calc PR B 2
C27' C 0.392(2) 0.114(3) 0.438(2) 0.179(16) Uani 0.477(18) 1 d P B 2
H27D H 0.4268 0.1575 0.4607 0.269 Uiso 0.477(18) 1 calc PR B 2
H27E H 0.3593 0.1625 0.4134 0.269 Uiso 0.477(18) 1 calc PR B 2
H27F H 0.3961 0.0630 0.4068 0.269 Uiso 0.477(18) 1 calc PR B 2
C28' C 0.351(2) -0.055(4) 0.468(3) 0.24(2) Uani 0.477(18) 1 d P B 2
H28D H 0.3780 -0.1086 0.4659 0.361 Uiso 0.477(18) 1 calc PR B 2
H28E H 0.3191 -0.0457 0.4228 0.361 Uiso 0.477(18) 1 calc PR B 2
H28F H 0.3365 -0.0791 0.4998 0.361 Uiso 0.477(18) 1 calc PR B 2


_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 1.933(3) . ?
Zn1 N1 2.004(4) . ?
Zn1 O3 2.050(3) . ?
Zn1 N3 2.064(4) . ?
Zn1 O4 2.377(4) . ?
N1 C1 1.327(5) . ?
N1 C3 1.386(6) . ?
N2 C1 1.339(6) . ?
N2 C2 1.365(7) . ?
N2 H2 0.8600 . ?
N3 C4 1.333(6) . ?
N3 C6 1.388(6) . ?
N4 C4 1.334(6) . ?
N4 C5 1.375(6) . ?
N4 H4 0.8600 . ?
N5 C20 1.32(4) . ?
N5 C22 1.47(4) . ?
N5 C21 1.49(5) . ?
N5' C20' 1.33(7) . ?
N5' C22' 1.46(9) . ?
N5' C21' 1.48(5) . ?
N6 C23 1.337(8) . ?
N6 C24 1.442(9) . ?
N6 C25 1.489(11) . ?
N7 C26 1.33(5) . ?
N7 C28 1.47(7) . ?
N7 C27 1.47(9) . ?
N7' C26' 1.32(8) . ?
N7' C28' 1.46(8) . ?
N7' C27' 1.49(9) . ?
O1 C12 1.269(5) . ?
O2 C12 1.238(6) . ?
O3 C13 1.276(6) . ?
O4 C13 1.246(5) . ?
O5 C7 1.413(5) . ?
O5 H5 0.8200 . ?
O6 C20 1.24(3) . ?
O6' C20' 1.25(5) . ?
O7 C23 1.220(9) . ?
O8 C26 1.25(4) . ?
O8' C26' 1.22(6) . ?
C1 C7 1.517(7) . ?
C2 C3 1.364(8) . ?
C2 H2A 0.9300 . ?
C3 H3 0.9300 . ?
C4 C7 1.501(7) . ?
C5 C6 1.350(7) . ?
C5 H5A 0.9300 . ?
C6 H6 0.9300 . ?
C7 C9 1.542(6) . ?
C8 C9 1.377(5) . ?
C8 C9 1.377(5) 2_656 ?
C8 H8 0.9300 . ?
C9 C10 1.384(7) . ?
C10 C11 1.386(7) . ?
C10 H10 0.9300 . ?
C11 C10 1.386(7) 2_656 ?
C11 H11 0.9300 . ?
C12 C14 1.513(6) . ?
C13 C16 1.498(6) 4_656 ?
C14 C15 1.377(7) . ?
C14 C19 1.401(6) . ?
C15 C16 1.400(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.404(6) . ?
C16 C13 1.498(6) 4_646 ?
C17 C18 1.392(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.402(6) . ?
C18 C18 1.504(8) 7_657 ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C20' H20' 0.9300 . ?
C21' H21D 0.9600 . ?
C21' H21E 0.9600 . ?
C21' H21F 0.9600 . ?
C22' H22D 0.9600 . ?
C22' H22E 0.9600 . ?
C22' H22F 0.9600 . ?
C23 H23 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C26' H26' 0.9300 . ?
C27' H27D 0.9600 . ?
C27' H27E 0.9600 . ?
C27' H27F 0.9600 . ?
C28' H28D 0.9600 . ?
C28' H28E 0.9600 . ?
C28' H28F 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
O1 Zn1 N1 130.17(14) . . ?
O1 Zn1 O3 112.56(14) . . ?
N1 Zn1 O3 111.70(15) . . ?
O1 Zn1 N3 105.11(17) . . ?
N1 Zn1 N3 92.45(15) . . ?
O3 Zn1 N3 95.24(13) . . ?
O1 Zn1 O4 92.65(15) . . ?
N1 Zn1 O4 91.10(15) . . ?
O3 Zn1 O4 58.95(12) . . ?
N3 Zn1 O4 153.20(13) . . ?
C1 N1 C3 106.4(4) . . ?
C1 N1 Zn1 123.8(3) . . ?
C3 N1 Zn1 129.4(3) . . ?
C1 N2 C2 108.5(4) . . ?
C1 N2 H2 125.8 . . ?
C2 N2 H2 125.8 . . ?
C4 N3 C6 105.9(4) . . ?
C4 N3 Zn1 121.7(3) . . ?
C6 N3 Zn1 130.9(3) . . ?
C4 N4 C5 108.3(4) . . ?
C4 N4 H4 125.9 . . ?
C5 N4 H4 125.9 . . ?
C20 N5 C22 127(3) . . ?
C20 N5 C21 119(3) . . ?
C22 N5 C21 114(2) . . ?
C20' N5' C22' 126(5) . . ?
C20' N5' C21' 118(6) . . ?
C22' N5' C21' 115(6) . . ?
C23 N6 C24 122.8(8) . . ?
C23 N6 C25 121.1(7) . . ?
C24 N6 C25 115.7(6) . . ?
C26 N7 C28 123(6) . . ?
C26 N7 C27 121(6) . . ?
C28 N7 C27 116(5) . . ?
C26' N7' C28' 127(8) . . ?
C26' N7' C27' 118(6) . . ?
C28' N7' C27' 115(5) . . ?
C12 O1 Zn1 123.8(3) . . ?
C13 O3 Zn1 97.0(3) . . ?
C13 O4 Zn1 82.8(3) . . ?
C7 O5 H5 109.5 . . ?
N1 C1 N2 110.3(4) . . ?
N1 C1 C7 124.5(4) . . ?
N2 C1 C7 124.9(4) . . ?
C3 C2 N2 106.3(5) . . ?
C3 C2 H2A 126.8 . . ?
N2 C2 H2A 126.8 . . ?
C2 C3 N1 108.5(5) . . ?
C2 C3 H3 125.7 . . ?
N1 C3 H3 125.7 . . ?
N3 C4 N4 110.4(4) . . ?
N3 C4 C7 124.2(4) . . ?
N4 C4 C7 124.8(4) . . ?
C6 C5 N4 106.3(4) . . ?
C6 C5 H5A 126.8 . . ?
N4 C5 H5A 126.8 . . ?
C5 C6 N3 109.1(4) . . ?
C5 C6 H6 125.5 . . ?
N3 C6 H6 125.5 . . ?
O5 C7 C4 108.2(4) . . ?
O5 C7 C1 110.0(4) . . ?
C4 C7 C1 110.3(4) . . ?
O5 C7 C9 112.3(4) . . ?
C4 C7 C9 107.7(4) . . ?
C1 C7 C9 108.3(4) . . ?
C9 C8 C9 121.9(6) . 2_656 ?
C9 C8 H8 119.0 . . ?
C9 C8 H8 119.0 2_656 . ?
C8 C9 C10 118.8(5) . . ?
C8 C9 C7 120.4(5) . . ?
C10 C9 C7 120.7(4) . . ?
C9 C10 C11 120.2(5) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C10 C11 C10 119.9(8) . 2_656 ?
C10 C11 H11 120.1 . . ?
C10 C11 H11 120.1 2_656 . ?
O2 C12 O1 125.4(4) . . ?
O2 C12 C14 120.3(4) . . ?
O1 C12 C14 114.3(4) . . ?
O4 C13 O3 121.2(4) . . ?
O4 C13 C16 120.2(4) . 4_656 ?
O3 C13 C16 118.6(4) . 4_656 ?
C15 C14 C19 119.6(4) . . ?
C15 C14 C12 119.4(4) . . ?
C19 C14 C12 121.0(4) . . ?
C14 C15 C16 120.3(4) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C15 C16 C17 119.6(4) . . ?
C15 C16 C13 119.6(4) . 4_646 ?
C17 C16 C13 120.8(4) . 4_646 ?
C18 C17 C16 120.8(4) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C17 C18 C19 118.3(4) . . ?
C17 C18 C18 121.0(5) . 7_657 ?
C19 C18 C18 120.6(5) . 7_657 ?
C14 C19 C18 121.3(4) . . ?
C14 C19 H19 119.4 . . ?
C18 C19 H19 119.4 . . ?
O6 C20 N5 114(3) . . ?
O6 C20 H20 122.9 . . ?
N5 C20 H20 122.9 . . ?
N5 C21 H21A 109.5 . . ?
N5 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N5 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N5 C22 H22A 109.5 . . ?
N5 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N5 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O6' C20' N5' 110(5) . . ?
O6' C20' H20' 125.1 . . ?
N5' C20' H20' 125.1 . . ?
N5' C21' H21D 109.5 . . ?
N5' C21' H21E 109.5 . . ?
H21D C21' H21E 109.5 . . ?
N5' C21' H21F 109.5 . . ?
H21D C21' H21F 109.5 . . ?
H21E C21' H21F 109.5 . . ?
N5' C22' H22D 109.5 . . ?
N5' C22' H22E 109.5 . . ?
H22D C22' H22E 109.5 . . ?
N5' C22' H22F 109.5 . . ?
H22D C22' H22F 109.5 . . ?
H22E C22' H22F 109.5 . . ?
O7 C23 N6 125.0(8) . . ?
O7 C23 H23 117.5 . . ?
N6 C23 H23 117.5 . . ?
N6 C24 H24A 109.5 . . ?
N6 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N6 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N6 C25 H25A 109.5 . . ?
N6 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N6 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O8 C26 N7 113(4) . . ?
O8 C26 H26 123.4 . . ?
N7 C26 H26 123.4 . . ?
N7 C27 H27A 109.5 . . ?
N7 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N7 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N7 C28 H28A 109.5 . . ?
N7 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N7 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O8' C26' N7' 119(6) . . ?
O8' C26' H26' 120.6 . . ?
N7' C26' H26' 120.6 . . ?
N7' C27' H27D 109.5 . . ?
N7' C27' H27E 109.5 . . ?
H27D C27' H27E 109.5 . . ?
N7' C27' H27F 109.5 . . ?
H27D C27' H27F 109.5 . . ?
H27E C27' H27F 109.5 . . ?
N7' C28' H28D 109.5 . . ?
N7' C28' H28E 109.5 . . ?
H28D C28' H28E 109.5 . . ?
N7' C28' H28F 109.5 . . ?
H28D C28' H28F 109.5 . . ?
H28E C28' H28F 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
O1 Zn1 N1 C1 -96.0(4) . . . . ?
O3 Zn1 N1 C1 112.8(3) . . . . ?
N3 Zn1 N1 C1 16.1(4) . . . . ?
O4 Zn1 N1 C1 169.6(3) . . . . ?
O1 Zn1 N1 C3 93.1(4) . . . . ?
O3 Zn1 N1 C3 -58.1(4) . . . . ?
N3 Zn1 N1 C3 -154.7(4) . . . . ?
O4 Zn1 N1 C3 -1.3(4) . . . . ?
O1 Zn1 N3 C4 120.4(3) . . . . ?
N1 Zn1 N3 C4 -12.4(4) . . . . ?
O3 Zn1 N3 C4 -124.5(3) . . . . ?
O4 Zn1 N3 C4 -109.7(4) . . . . ?
O1 Zn1 N3 C6 -76.1(4) . . . . ?
N1 Zn1 N3 C6 151.1(4) . . . . ?
O3 Zn1 N3 C6 39.0(4) . . . . ?
O4 Zn1 N3 C6 53.8(6) . . . . ?
N1 Zn1 O1 C12 -9.9(5) . . . . ?
O3 Zn1 O1 C12 141.2(4) . . . . ?
N3 Zn1 O1 C12 -116.5(4) . . . . ?
O4 Zn1 O1 C12 83.8(4) . . . . ?
O1 Zn1 O3 C13 -78.7(3) . . . . ?
N1 Zn1 O3 C13 77.8(3) . . . . ?
N3 Zn1 O3 C13 172.5(3) . . . . ?
O4 Zn1 O3 C13 0.2(3) . . . . ?
O1 Zn1 O4 C13 114.7(3) . . . . ?
N1 Zn1 O4 C13 -115.0(3) . . . . ?
O3 Zn1 O4 C13 -0.2(3) . . . . ?
N3 Zn1 O4 C13 -17.4(5) . . . . ?
C3 N1 C1 N2 0.1(5) . . . . ?
Zn1 N1 C1 N2 -172.5(3) . . . . ?
C3 N1 C1 C7 -174.2(4) . . . . ?
Zn1 N1 C1 C7 13.2(6) . . . . ?
C2 N2 C1 N1 0.0(6) . . . . ?
C2 N2 C1 C7 174.2(4) . . . . ?
C1 N2 C2 C3 -0.1(6) . . . . ?
N2 C2 C3 N1 0.1(6) . . . . ?
C1 N1 C3 C2 -0.2(6) . . . . ?
Zn1 N1 C3 C2 171.9(4) . . . . ?
C6 N3 C4 N4 0.0(5) . . . . ?
Zn1 N3 C4 N4 167.1(3) . . . . ?
C6 N3 C4 C7 171.8(4) . . . . ?
Zn1 N3 C4 C7 -21.1(6) . . . . ?
C5 N4 C4 N3 0.0(5) . . . . ?
C5 N4 C4 C7 -171.7(4) . . . . ?
C4 N4 C5 C6 0.0(5) . . . . ?
N4 C5 C6 N3 -0.1(5) . . . . ?
C4 N3 C6 C5 0.1(5) . . . . ?
Zn1 N3 C6 C5 -165.4(3) . . . . ?
N3 C4 C7 O5 174.4(4) . . . . ?
N4 C4 C7 O5 -14.9(6) . . . . ?
N3 C4 C7 C1 54.1(6) . . . . ?
N4 C4 C7 C1 -135.3(5) . . . . ?
N3 C4 C7 C9 -64.0(6) . . . . ?
N4 C4 C7 C9 106.7(5) . . . . ?
N1 C1 C7 O5 -169.0(4) . . . . ?
N2 C1 C7 O5 17.5(6) . . . . ?
N1 C1 C7 C4 -49.8(6) . . . . ?
N2 C1 C7 C4 136.8(5) . . . . ?
N1 C1 C7 C9 67.9(5) . . . . ?
N2 C1 C7 C9 -105.5(5) . . . . ?
C9 C8 C9 C10 1.1(4) 2_656 . . . ?
C9 C8 C9 C7 178.7(5) 2_656 . . . ?
O5 C7 C9 C8 -100.0(4) . . . . ?
C4 C7 C9 C8 141.0(4) . . . . ?
C1 C7 C9 C8 21.6(5) . . . . ?
O5 C7 C9 C10 77.5(6) . . . . ?
C4 C7 C9 C10 -41.5(6) . . . . ?
C1 C7 C9 C10 -160.8(5) . . . . ?
C8 C9 C10 C11 -2.1(8) . . . . ?
C7 C9 C10 C11 -179.7(4) . . . . ?
C9 C10 C11 C10 1.1(4) . . . 2_656 ?
Zn1 O1 C12 O2 -2.2(7) . . . . ?
Zn1 O1 C12 C14 179.6(3) . . . . ?
Zn1 O4 C13 O3 0.3(5) . . . . ?
Zn1 O4 C13 C16 -178.8(4) . . . 4_656 ?
Zn1 O3 C13 O4 -0.4(5) . . . . ?
Zn1 O3 C13 C16 178.7(4) . . . 4_656 ?
O2 C12 C14 C15 -167.8(5) . . . . ?
O1 C12 C14 C15 10.5(7) . . . . ?
O2 C12 C14 C19 11.1(7) . . . . ?
O1 C12 C14 C19 -170.5(5) . . . . ?
C19 C14 C15 C16 0.7(8) . . . . ?
C12 C14 C15 C16 179.7(5) . . . . ?
C14 C15 C16 C17 0.3(8) . . . . ?
C14 C15 C16 C13 -179.0(5) . . . 4_646 ?
C15 C16 C17 C18 -0.4(8) . . . . ?
C13 C16 C17 C18 179.0(5) 4_646 . . . ?
C16 C17 C18 C19 -0.7(8) . . . . ?
C16 C17 C18 C18 179.6(6) . . . 7_657 ?
C15 C14 C19 C18 -1.8(8) . . . . ?
C12 C14 C19 C18 179.2(5) . . . . ?
C17 C18 C19 C14 1.8(8) . . . . ?
C18 C18 C19 C14 -178.5(6) 7_657 . . . ?
C22 N5 C20 O6 2(5) . . . . ?
C21 N5 C20 O6 179(3) . . . . ?
C22' N5' C20' O6' -179(6) . . . . ?
C21' N5' C20' O6' -1(7) . . . . ?
C24 N6 C23 O7 1.2(13) . . . . ?
C25 N6 C23 O7 173.6(9) . . . . ?
C28 N7 C26 O8 -180(4) . . . . ?
C27 N7 C26 O8 0(7) . . . . ?
C28' N7' C26' O8' 1(12) . . . . ?
C27' N7' C26' O8' 179(5) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        66.04
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.410
_refine_diff_density_min         -0.607
_refine_diff_density_rms         0.088
