# Electronic Supplementary Material (ESI) for RSC Advances.
# 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_compound1
_database_code_depnum_ccdc_archive 'CCDC 987769'
_audit_update_record             
;
2014-02-19 deposited with the CCDC.
2015-08-24 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 H30 Cd O8'
_chemical_formula_weight         751.04

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'
Cd Cd -0.8075 1.2024 '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                   53.310(5)
_cell_length_b                   5.4433(5)
_cell_length_c                   11.0524(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.600(6)
_cell_angle_gamma                90.00
_cell_volume                     3179.1(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       rectangular
_exptl_crystal_colour            'light yellow'
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1528
_exptl_absorpt_coefficient_mu    0.745
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.9029
_exptl_absorpt_correction_T_max  0.9637
_exptl_absorpt_process_details   SADABS

_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            15293
_diffrn_reflns_av_R_equivalents  0.0969
_diffrn_reflns_av_sigmaI/netI    0.0865
_diffrn_reflns_limit_h_min       -70
_diffrn_reflns_limit_h_max       69
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.54
_diffrn_reflns_theta_max         27.92
_reflns_number_total             3811
_reflns_number_gt                2791
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'SMART (Bruker,2000)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker,2000)'
_computing_structure_solution    'SIR-92 (Altomare et al. 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Mercury 1.4.1'
_computing_publication_material  'PLATON (Spek, 2003)'

_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 > 2σ(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)+(0.1462P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3811
_refine_ls_number_parameters     230
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0954
_refine_ls_R_factor_gt           0.0661
_refine_ls_wR_factor_ref         0.2170
_refine_ls_wR_factor_gt          0.1828
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_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
Cd1 Cd 1.0000 0.33427(10) 0.2500 0.0272(2) Uani 1 2 d S . .
O1 O 1.02856(8) 0.0189(7) 0.2317(3) 0.0311(9) Uani 1 1 d . . .
O3 O 1.08537(12) 0.1419(9) 0.1769(6) 0.0591(16) Uani 1 1 d . . .
C5 C 1.10757(14) -0.2041(12) 0.2692(6) 0.0388(15) Uani 1 1 d . . .
O2 O 1.01915(9) 0.2572(8) 0.0736(3) 0.0343(10) Uani 1 1 d . . .
O4 O 0.97303(9) 0.5959(8) 0.1485(3) 0.0303(9) Uani 1 1 d . . .
C15 C 1.19795(16) -0.3687(13) 0.3906(7) 0.0474(18) Uani 1 1 d . . .
C17 C 1.22298(18) -0.3110(17) 0.3806(8) 0.061(2) Uani 1 1 d . . .
H17 H 1.2359 -0.4039 0.4233 0.073 Uiso 1 1 calc R . .
C8 C 1.14636(14) -0.4756(13) 0.4076(5) 0.0410(16) Uani 1 1 d . . .
C14 C 1.17846(14) -0.2239(13) 0.3262(6) 0.0415(16) Uani 1 1 d . . .
C10 C 1.13305(13) -0.1365(11) 0.2642(6) 0.0346(14) Uani 1 1 d . . .
C9 C 1.15250(13) -0.2757(12) 0.3333(5) 0.0360(14) Uani 1 1 d . . .
C6 C 1.10215(15) -0.4003(13) 0.3423(6) 0.0418(15) Uani 1 1 d . . .
H6 H 1.0854 -0.4460 0.3434 0.050 Uiso 1 1 calc R . .
C2 C 1.03087(12) 0.0730(10) 0.1218(5) 0.0280(12) Uani 1 1 d . . .
C015 C 1.16645(17) -0.6162(14) 0.4736(7) 0.0507(19) Uani 1 1 d . . .
H015 H 1.1625 -0.7454 0.5228 0.061 Uiso 1 1 calc R . .
C18 C 1.22906(19) -0.1188(17) 0.3089(9) 0.062(2) Uani 1 1 d . . .
H18 H 1.2460 -0.0837 0.3048 0.074 Uiso 1 1 calc R . .
C3 C 1.06610(13) -0.2421(12) 0.1225(5) 0.0341(13) Uani 1 1 d . . .
H3A H 1.0737 -0.3517 0.0686 0.041 Uiso 1 1 calc R . .
H3B H 1.0586 -0.3419 0.1809 0.041 Uiso 1 1 calc R . .
C11 C 1.14051(15) 0.0638(13) 0.1910(6) 0.0450(17) Uani 1 1 d . . .
H11 H 1.1281 0.1590 0.1463 0.054 Uiso 1 1 calc R . .
C13 C 1.18498(15) -0.0274(13) 0.2511(6) 0.0453(16) Uani 1 1 d . . .
C4 C 1.08646(13) -0.0792(12) 0.1900(6) 0.0379(14) Uani 1 1 d . . .
C12 C 1.16500(16) 0.1159(13) 0.1858(7) 0.0467(17) Uani 1 1 d . . .
H12 H 1.1691 0.2479 0.1387 0.056 Uiso 1 1 calc R . .
C1 C 1.04558(14) -0.0923(12) 0.0483(5) 0.0376(15) Uani 1 1 d . . .
H1A H 1.0533 0.0075 -0.0094 0.045 Uiso 1 1 calc R . .
H1B H 1.0339 -0.2040 0.0016 0.045 Uiso 1 1 calc R . .
C7 C 1.12094(15) -0.5285(14) 0.4131(6) 0.0457(17) Uani 1 1 d . . .
H7 H 1.1166 -0.6516 0.4650 0.055 Uiso 1 1 calc R . .
C16 C 1.19078(17) -0.5654(15) 0.4657(6) 0.0520(19) Uani 1 1 d . . .
H16 H 1.2033 -0.6598 0.5100 0.062 Uiso 1 1 calc R . .
C19 C 1.21069(16) 0.0225(16) 0.2431(7) 0.0542(19) Uani 1 1 d . . .
H19 H 1.2152 0.1495 0.1939 0.065 Uiso 1 1 calc R . .
H2B H 0.9776(13) 0.646(10) 0.075(6) 0.024(16) Uiso 1 1 d . . .
H2A H 0.9700(12) 0.734(13) 0.184(6) 0.026(16) Uiso 1 1 d . . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
Cd1 O4 2.220(4) 2_755 ?
Cd1 O4 2.220(4) . ?
Cd1 O1 2.321(4) 2_755 ?
Cd1 O1 2.321(4) . ?
Cd1 O2 2.355(4) . ?
Cd1 O2 2.355(4) 2_755 ?
Cd1 C2 2.712(6) . ?
Cd1 C2 2.712(6) 2_755 ?
O1 C2 1.271(6) . ?
O3 C4 1.213(8) . ?
C5 C6 1.393(10) . ?
C5 C10 1.416(10) . ?
C5 C4 1.495(9) . ?
O2 C2 1.261(7) . ?
C15 C17 1.389(13) . ?
C15 C14 1.418(10) . ?
C15 C16 1.437(11) . ?
C17 C18 1.378(14) . ?
C8 C7 1.394(11) . ?
C8 C9 1.428(10) . ?
C8 C015 1.435(10) . ?
C14 C9 1.424(10) . ?
C14 C13 1.425(11) . ?
C10 C9 1.422(9) . ?
C10 C11 1.444(9) . ?
C6 C7 1.377(10) . ?
C2 C1 1.501(8) . ?
C015 C16 1.340(13) . ?
C18 C19 1.375(12) . ?
C3 C1 1.516(9) . ?
C3 C4 1.519(9) . ?
C11 C12 1.345(11) . ?
C13 C19 1.411(12) . ?
C13 C12 1.436(11) . ?

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
O4 Cd1 O4 100.2(2) 2_755 . ?
O4 Cd1 O1 144.99(13) 2_755 2_755 ?
O4 Cd1 O1 97.46(16) . 2_755 ?
O4 Cd1 O1 97.46(16) 2_755 . ?
O4 Cd1 O1 144.99(13) . . ?
O1 Cd1 O1 84.6(2) 2_755 . ?
O4 Cd1 O2 102.11(16) 2_755 . ?
O4 Cd1 O2 91.08(15) . . ?
O1 Cd1 O2 107.55(14) 2_755 . ?
O1 Cd1 O2 55.59(13) . . ?
O4 Cd1 O2 91.08(15) 2_755 2_755 ?
O4 Cd1 O2 102.11(16) . 2_755 ?
O1 Cd1 O2 55.59(13) 2_755 2_755 ?
O1 Cd1 O2 107.55(14) . 2_755 ?
O2 Cd1 O2 159.5(2) . 2_755 ?
O4 Cd1 C2 101.71(17) 2_755 . ?
O4 Cd1 C2 118.03(15) . . ?
O1 Cd1 C2 96.21(16) 2_755 . ?
O1 Cd1 C2 27.90(14) . . ?
O2 Cd1 C2 27.70(15) . . ?
O2 Cd1 C2 134.31(16) 2_755 . ?
O4 Cd1 C2 118.03(15) 2_755 2_755 ?
O4 Cd1 C2 101.71(17) . 2_755 ?
O1 Cd1 C2 27.90(14) 2_755 2_755 ?
O1 Cd1 C2 96.21(16) . 2_755 ?
O2 Cd1 C2 134.31(16) . 2_755 ?
O2 Cd1 C2 27.70(15) 2_755 2_755 ?
C2 Cd1 C2 116.7(2) . 2_755 ?
C2 O1 Cd1 93.4(3) . . ?
C6 C5 C10 119.7(6) . . ?
C6 C5 C4 119.4(7) . . ?
C10 C5 C4 120.7(6) . . ?
C2 O2 Cd1 92.1(3) . . ?
C17 C15 C14 118.8(8) . . ?
C17 C15 C16 123.1(7) . . ?
C14 C15 C16 118.1(8) . . ?
C18 C17 C15 121.3(8) . . ?
C7 C8 C9 118.7(6) . . ?
C7 C8 C015 122.2(7) . . ?
C9 C8 C015 119.1(7) . . ?
C15 C14 C9 121.0(7) . . ?
C15 C14 C13 119.4(7) . . ?
C9 C14 C13 119.6(6) . . ?
C5 C10 C9 118.4(6) . . ?
C5 C10 C11 123.7(6) . . ?
C9 C10 C11 117.9(6) . . ?
C10 C9 C14 120.6(6) . . ?
C10 C9 C8 120.6(6) . . ?
C14 C9 C8 118.7(6) . . ?
C7 C6 C5 121.8(7) . . ?
O2 C2 O1 118.9(5) . . ?
O2 C2 C1 120.8(5) . . ?
O1 C2 C1 120.1(5) . . ?
O2 C2 Cd1 60.2(3) . . ?
O1 C2 Cd1 58.7(3) . . ?
C1 C2 Cd1 173.5(5) . . ?
C16 C015 C8 121.4(7) . . ?
C19 C18 C17 121.6(9) . . ?
C1 C3 C4 111.7(5) . . ?
C12 C11 C10 121.6(7) . . ?
C19 C13 C14 119.7(7) . . ?
C19 C13 C12 121.7(7) . . ?
C14 C13 C12 118.6(7) . . ?
O3 C4 C5 122.8(6) . . ?
O3 C4 C3 120.0(6) . . ?
C5 C4 C3 117.1(6) . . ?
C11 C12 C13 121.6(7) . . ?
C2 C1 C3 114.9(5) . . ?
C6 C7 C8 120.6(7) . . ?
C015 C16 C15 121.6(7) . . ?
C18 C19 C13 119.3(8) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.92
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         2.394
_refine_diff_density_min         -2.295
_refine_diff_density_rms         0.200
####################################################################### 
# 
# 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_compound2
_database_code_depnum_ccdc_archive 'CCDC 987770'
_audit_update_record             
;
2014-02-19 deposited with the CCDC.
2015-08-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H34 N2 O10 Zn'
_chemical_formula_weight         888.16

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'

_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                   30.904(5)
_cell_length_b                   16.245(5)
_cell_length_c                   8.387(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.170(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     4211(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       rectangular
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1832
_exptl_absorpt_coefficient_mu    0.648
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.8813
_exptl_absorpt_correction_T_max  0.9683
_exptl_absorpt_process_details   SADABS

_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            24178
_diffrn_reflns_av_R_equivalents  0.0896
_diffrn_reflns_av_sigmaI/netI    0.0949
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.64
_diffrn_reflns_theta_max         28.38
_reflns_number_total             5111
_reflns_number_gt                2529
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'SMART (Bruker,2000)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker,2000)'
_computing_structure_solution    'SIR-92 (Altomare et al. 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Mercury 1.4.1'
_computing_publication_material  'PLATON (Spek, 2003)'

_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 > 2σ(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)+(0.0917P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5111
_refine_ls_number_parameters     294
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1156
_refine_ls_R_factor_gt           0.0571
_refine_ls_wR_factor_ref         0.1680
_refine_ls_wR_factor_gt          0.1479
_refine_ls_goodness_of_fit_ref   0.853
_refine_ls_restrained_S_all      0.853
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.001

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 0.06139(12) 0.2714(2) 0.3849(4) 0.0540(9) Uani 1 1 d . . .
C2 C 0.09317(11) 0.3068(2) 0.5052(4) 0.0537(8) Uani 1 1 d . . .
H2A H 0.0822 0.3593 0.5425 0.064 Uiso 1 1 calc R . .
H2B H 0.0947 0.2701 0.5962 0.064 Uiso 1 1 calc R . .
C3 C 0.13839(11) 0.3196(2) 0.4410(4) 0.0535(8) Uani 1 1 d . . .
H3A H 0.1370 0.3580 0.3527 0.064 Uiso 1 1 calc R . .
H3B H 0.1560 0.3445 0.5238 0.064 Uiso 1 1 calc R . .
C4 C 0.16050(11) 0.24183(19) 0.3848(4) 0.0452(7) Uani 1 1 d . . .
C5 C 0.20462(10) 0.24801(18) 0.3133(3) 0.0416(7) Uani 1 1 d . . .
C6 C 0.27230(10) 0.32415(18) 0.3029(4) 0.0444(8) Uani 1 1 d . . .
H6 H 0.2880 0.3707 0.3316 0.053 Uiso 1 1 calc R . .
C7 C 0.22957(11) 0.31696(18) 0.3494(4) 0.0440(7) Uani 1 1 d . . .
H7 H 0.2170 0.3597 0.4068 0.053 Uiso 1 1 calc R . .
C8 C 0.29192(10) 0.26302(18) 0.2144(3) 0.0406(7) Uani 1 1 d . . .
C9 C 0.26672(10) 0.19347(17) 0.1673(3) 0.0391(7) Uani 1 1 d . . .
C10 C 0.28648(10) 0.13215(18) 0.0693(3) 0.0418(7) Uani 1 1 d . . .
C11 C 0.26152(10) 0.06366(18) 0.0150(3) 0.0430(7) Uani 1 1 d . . .
C12 C 0.21749(11) 0.05902(18) 0.0605(4) 0.0465(8) Uani 1 1 d . . .
H12 H 0.2008 0.0157 0.0219 0.056 Uiso 1 1 calc R . .
C13 C 0.19885(10) 0.11474(18) 0.1573(4) 0.0434(7) Uani 1 1 d . . .
H13 H 0.1701 0.1077 0.1871 0.052 Uiso 1 1 calc R . .
C14 C 0.28124(13) 0.00494(19) -0.0841(4) 0.0522(9) Uani 1 1 d . . .
H14 H 0.2651 -0.0390 -0.1232 0.063 Uiso 1 1 calc R . .
C15 C 0.32454(13) 0.0119(2) -0.1240(4) 0.0583(9) Uani 1 1 d . . .
H15 H 0.3371 -0.0272 -0.1902 0.070 Uiso 1 1 calc R . .
C16 C 0.34923(12) 0.0763(2) -0.0666(4) 0.0545(9) Uani 1 1 d . . .
H16 H 0.3785 0.0787 -0.0912 0.065 Uiso 1 1 calc R . .
C17 C 0.33101(11) 0.13768(19) 0.0271(4) 0.0458(8) Uani 1 1 d . . .
C18 C 0.35555(11) 0.2077(2) 0.0813(4) 0.0500(8) Uani 1 1 d . . .
H18 H 0.3847 0.2120 0.0557 0.060 Uiso 1 1 calc R . .
C19 C 0.33670(11) 0.2667(2) 0.1682(4) 0.0487(8) Uani 1 1 d . . .
H19 H 0.3532 0.3118 0.1999 0.058 Uiso 1 1 calc R . .
C20 C -0.07267(11) 0.0969(3) 0.4190(4) 0.0616(10) Uani 1 1 d . . .
H20 H -0.0840 0.1486 0.4414 0.074 Uiso 1 1 calc R . .
C021 C 0.22283(9) 0.18576(17) 0.2161(3) 0.0381(7) Uani 1 1 d . . .
C21 C -0.09381(12) 0.0271(3) 0.4756(5) 0.0695(11) Uani 1 1 d . . .
H21 H -0.1191 0.0319 0.5348 0.083 Uiso 1 1 calc R . .
C22 C -0.07665(13) -0.0486(3) 0.4425(5) 0.0683(11) Uani 1 1 d . . .
H22 H -0.0902 -0.0959 0.4799 0.082 Uiso 1 1 calc R . .
C23 C -0.03941(12) -0.0546(3) 0.3539(4) 0.0601(9) Uani 1 1 d . . .
H23 H -0.0274 -0.1058 0.3310 0.072 Uiso 1 1 calc R . .
C24 C -0.02008(10) 0.0170(2) 0.2994(4) 0.0489(8) Uani 1 1 d . . .
N1 N -0.03653(8) 0.09102(18) 0.3331(3) 0.0506(7) Uani 1 1 d . . .
O1 O 0.02833(8) 0.23401(16) 0.4436(3) 0.0615(7) Uani 1 1 d . . .
O2 O 0.06643(9) 0.27828(18) 0.2407(3) 0.0705(7) Uani 1 1 d . . .
O1W O 0.0266(3) 0.2569(6) 0.8013(8) 0.121(3) Uani 0.50 1 d P . .
O3 O 0.14289(8) 0.17530(14) 0.4060(3) 0.0610(7) Uani 1 1 d . . .
O2W O 0.0334(3) 0.4375(6) 1.1198(12) 0.151(4) Uani 0.50 1 d P . .
Zn1 Zn 0.0000 0.19056(4) 0.2500 0.0540(2) Uani 1 2 d S . .
O3W O 0.0517(4) 0.4535(12) 0.8417(19) 0.452(10) Uani 1 1 d . . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 1.225(4) . ?
C1 O1 1.288(5) . ?
C1 C2 1.519(5) . ?
C1 Zn1 2.567(4) . ?
C2 C3 1.513(5) . ?
C3 C4 1.512(5) . ?
C4 O3 1.223(4) . ?
C4 C5 1.495(5) . ?
C5 C7 1.393(4) . ?
C5 C021 1.416(4) . ?
C6 C8 1.381(5) . ?
C6 C7 1.383(5) . ?
C8 C9 1.427(4) . ?
C8 C19 1.439(5) . ?
C9 C021 1.423(4) . ?
C9 C10 1.430(4) . ?
C10 C17 1.424(4) . ?
C10 C11 1.427(4) . ?
C11 C14 1.405(5) . ?
C11 C12 1.416(4) . ?
C12 C13 1.346(4) . ?
C13 C021 1.457(4) . ?
C14 C15 1.385(5) . ?
C15 C16 1.380(5) . ?
C16 C17 1.390(5) . ?
C17 C18 1.441(5) . ?
C18 C19 1.339(5) . ?
C20 N1 1.334(5) . ?
C20 C21 1.392(5) . ?
C21 C22 1.368(6) . ?
C22 C23 1.375(6) . ?
C23 C24 1.386(5) . ?
C24 N1 1.336(4) . ?
C24 C24 1.494(7) 2 ?
N1 Zn1 2.093(3) . ?
O1 Zn1 1.973(3) . ?
Zn1 O1 1.973(3) 2 ?
Zn1 N1 2.093(3) 2 ?
Zn1 C1 2.567(4) 2 ?

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 121.6(3) . . ?
O2 C1 C2 122.5(4) . . ?
O1 C1 C2 115.9(3) . . ?
O2 C1 Zn1 73.0(2) . . ?
O1 C1 Zn1 48.78(16) . . ?
C2 C1 Zn1 164.1(3) . . ?
C3 C2 C1 114.3(3) . . ?
C4 C3 C2 114.5(3) . . ?
O3 C4 C5 121.6(3) . . ?
O3 C4 C3 119.4(3) . . ?
C5 C4 C3 118.9(3) . . ?
C7 C5 C021 118.6(3) . . ?
C7 C5 C4 118.2(3) . . ?
C021 C5 C4 123.2(3) . . ?
C8 C6 C7 120.8(3) . . ?
C6 C7 C5 122.4(3) . . ?
C6 C8 C9 118.5(3) . . ?
C6 C8 C19 122.6(3) . . ?
C9 C8 C19 118.9(3) . . ?
C021 C9 C8 120.6(3) . . ?
C021 C9 C10 120.9(3) . . ?
C8 C9 C10 118.5(3) . . ?
C17 C10 C11 119.4(3) . . ?
C17 C10 C9 120.9(3) . . ?
C11 C10 C9 119.7(3) . . ?
C14 C11 C12 122.8(3) . . ?
C14 C11 C10 118.9(3) . . ?
C12 C11 C10 118.3(3) . . ?
C13 C12 C11 122.7(3) . . ?
C12 C13 C021 121.2(3) . . ?
C15 C14 C11 120.5(3) . . ?
C16 C15 C14 120.8(3) . . ?
C15 C16 C17 121.1(3) . . ?
C16 C17 C10 119.2(3) . . ?
C16 C17 C18 122.1(3) . . ?
C10 C17 C18 118.7(3) . . ?
C19 C18 C17 120.5(3) . . ?
C18 C19 C8 122.5(3) . . ?
N1 C20 C21 121.4(4) . . ?
C5 C021 C9 118.9(3) . . ?
C5 C021 C13 123.9(3) . . ?
C9 C021 C13 117.2(3) . . ?
C22 C21 C20 118.7(4) . . ?
C21 C22 C23 120.0(4) . . ?
C22 C23 C24 118.7(4) . . ?
N1 C24 C23 121.4(3) . . ?
N1 C24 C24 115.75(19) . 2 ?
C23 C24 C24 122.8(2) . 2 ?
C20 N1 C24 119.9(3) . . ?
C20 N1 Zn1 125.3(3) . . ?
C24 N1 Zn1 114.8(2) . . ?
C1 O1 Zn1 101.8(2) . . ?
O1 Zn1 O1 138.08(16) . 2 ?
O1 Zn1 N1 108.18(10) . 2 ?
O1 Zn1 N1 103.94(11) 2 2 ?
O1 Zn1 N1 103.94(11) . . ?
O1 Zn1 N1 108.18(10) 2 . ?
N1 Zn1 N1 78.81(16) 2 . ?
O1 Zn1 C1 29.40(11) . . ?
O1 Zn1 C1 120.34(11) 2 . ?
N1 Zn1 C1 98.25(10) 2 . ?
N1 Zn1 C1 130.33(11) . . ?
O1 Zn1 C1 120.34(11) . 2 ?
O1 Zn1 C1 29.40(11) 2 2 ?
N1 Zn1 C1 130.33(11) 2 2 ?
N1 Zn1 C1 98.25(10) . 2 ?
C1 Zn1 C1 118.46(15) . 2 ?

_diffrn_measured_fraction_theta_max 0.970
_diffrn_reflns_theta_full        28.38
_diffrn_measured_fraction_theta_full 0.970
_refine_diff_density_max         0.928
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.069
