# Supplementary Material (ESI) for Journal of Materials Chemistry
# This journal is (c) The Royal Society of Chemistry 2010

 
data_103a 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C20 H6 Cl5 N0 O15 Zn3' 
_chemical_formula_weight          859.61 
 
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' 
 'Cl'  'Cl'   0.1484   0.1585 
 '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                    44.792(3) 
_cell_length_b                    12.3416(7) 
_cell_length_c                    20.7246(10) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  114.539(2) 
_cell_angle_gamma                 90.00 
_cell_volume                      10421.8(10) 
_cell_formula_units_Z             8 
_cell_measurement_temperature     243(2) 
_cell_measurement_reflns_used     ? 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 
 
_exptl_crystal_description        block     
_exptl_crystal_colour             colorless 
_exptl_crystal_size_max           0.20 
_exptl_crystal_size_mid           0.05 
_exptl_crystal_size_min           0.03 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.096 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              3368 
_exptl_absorpt_coefficient_mu     1.665 
_exptl_absorpt_correction_type    'multi-scan(SADABS; Sheldrick,1996)' 
_exptl_absorpt_correction_T_min   0.7318 
_exptl_absorpt_correction_T_max   0.9517 
_exptl_absorpt_process_details    ? 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       243(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   'Bruker X8 APEX II diffractometer'
_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             33382 
_diffrn_reflns_av_R_equivalents   0.1629 
_diffrn_reflns_av_sigmaI/netI     0.1532 
_diffrn_reflns_limit_h_min        -49 
_diffrn_reflns_limit_h_max        49 
_diffrn_reflns_limit_k_min        -13 
_diffrn_reflns_limit_k_max        13 
_diffrn_reflns_limit_l_min        -17 
_diffrn_reflns_limit_l_max        22 
_diffrn_reflns_theta_min          1.00 
_diffrn_reflns_theta_max          23.27 
_reflns_number_total              7367 
_reflns_number_gt                 3827 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        'Bruker APEX2'               
_computing_cell_refinement        'Bruker SAINT+'              
_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 F^2^ against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F^2^, conventional R-factors R are based 
 on F, with F set to zero for negative F^2^. The threshold expression of 
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F^2^ are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 

# SQUEEZE RESULTS (APPEND TO CIF)                        
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,     
# Recovered number of Electrons in the Void and          
# Details about the Squeezed Material                    
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  0.079 -0.037  0.368      5364      1918 ' '        

Checkcif output:

PLAT220_ALERT_2_A Large Non-Solvent  O Ueq(max)/Ueq(min) 9.31 Ratio

The four coordinated solvent O atoms is disordered.

PLAT602_ALERT_2_A VERY LARGE Solvent Accessible VOID(S) in Structure !

The squeeze program is employed. 

After the refinement, there is no larger residual than 1.00. The highest 
peak (0.98) is not a real atom, which is located 1.18 amstrong from a 
coordinated Oxygen (O13) atom, while the deepest hole (-0.63) is 1.12 
amstrong from Zn3 atom.
; 
 
_refine_ls_structure_factor_coef  Fsqd  
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc  
_refine_ls_weighting_details 
 'calc w=1/[\s^2^(Fo^2^)+(0.0313P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/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          7367 
_refine_ls_number_parameters      421 
_refine_ls_number_restraints      327 
_refine_ls_R_factor_all           0.1013 
_refine_ls_R_factor_gt            0.0616 
_refine_ls_wR_factor_ref          0.1368 
_refine_ls_wR_factor_gt           0.1296 
_refine_ls_goodness_of_fit_ref    1.041 
_refine_ls_restrained_S_all       1.025 
_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 0.11487(2) 0.37409(7) 0.19349(4) 0.0324(3) Uani 1 1 d U . . 
Zn2 Zn 0.12733(2) 0.13618(7) 0.14001(4) 0.0286(3) Uani 1 1 d U . . 
Zn3 Zn 0.16227(2) 0.18442(7) 0.31525(4) 0.0290(3) Uani 1 1 d U . . 
Cl1A Cl 0.1150(6) 0.7031(8) -0.0311(7) 0.097(4) Uani 0.75(6) 1 d PU A 1 
Cl2A Cl 0.1387(6) 0.2199(8) -0.0670(7) 0.069(4) Uani 0.75(6) 1 d PU A 1 
Cl1B Cl 0.1060(12) 0.707(3) -0.041(2) 0.095(10) Uani 0.25(6) 1 d PU A 2 
Cl2B Cl 0.1530(18) 0.216(3) -0.049(4) 0.084(10) Uani 0.25(6) 1 d PU A 2 
Cl3A Cl 0.18445(16) -0.2006(5) 0.1463(4) 0.084(2) Uani 0.50 1 d PU . . 
Cl3B Cl 0.18819(14) -0.1492(5) 0.1108(3) 0.0598(16) Uani 0.50 1 d PU . . 
Cl4A Cl 0.31030(14) 0.0104(5) 0.3771(4) 0.0857(19) Uani 0.50 1 d PU . . 
Cl4B Cl 0.30653(12) 0.0779(5) 0.3284(3) 0.0779(17) Uani 0.50 1 d PU . . 
Cl5 Cl 0.01437(6) -0.0849(2) 0.15178(12) 0.0673(8) Uani 1 1 d U . . 
C1 C 0.1200(2) 0.3133(7) 0.0552(4) 0.045(2) Uani 1 1 d U . . 
C2 C 0.1254(2) 0.3888(6) 0.0032(4) 0.044(2) Uani 1 1 d U . . 
C3 C 0.1188(2) 0.4964(7) 0.0077(4) 0.060(3) Uani 1 1 d U A . 
H3A H 0.1121 0.5213 0.0425 0.072 Uiso 1 1 calc R . . 
C4 C 0.1223(2) 0.5686(6) -0.0417(4) 0.051(2) Uani 1 1 d U . . 
C5 C 0.13227(19) 0.5343(6) -0.0932(4) 0.0390(19) Uani 1 1 d U A . 
C6 C 0.1385(2) 0.4254(6) -0.0952(4) 0.046(2) Uani 1 1 d U . . 
H6A H 0.1450 0.3997 -0.1301 0.055 Uiso 1 1 calc R A . 
C7 C 0.1356(2) 0.3558(6) -0.0495(5) 0.050(2) Uani 1 1 d U A . 
C8 C 0.13555(19) 0.6100(7) -0.1482(4) 0.038(2) Uani 1 1 d U . . 
C9 C 0.1850(2) 0.0241(7) 0.2245(5) 0.051(2) Uani 1 1 d U . . 
C10 C 0.2172(2) -0.0271(7) 0.2316(4) 0.046(2) Uani 1 1 d U . . 
C11 C 0.2210(2) -0.1091(8) 0.1907(5) 0.065(3) Uani 1 1 d U . . 
C12 C 0.2518(2) -0.1497(7) 0.2023(5) 0.065(3) Uani 1 1 d U . . 
H12A H 0.2531 -0.2113 0.1769 0.079 Uiso 1 1 calc R . . 
C13 C 0.2791(2) -0.1048(7) 0.2477(5) 0.050(2) Uani 1 1 d U . . 
C14 C 0.2748(2) -0.0148(8) 0.2846(5) 0.077(3) Uani 1 1 d U . . 
C15 C 0.2442(2) 0.0158(7) 0.2789(6) 0.076(3) Uani 1 1 d U . . 
H15A H 0.2426 0.0689 0.3099 0.091 Uiso 1 1 calc R . . 
C16 C 0.3100(2) -0.1456(8) 0.2498(6) 0.062(3) Uani 1 1 d U . . 
C17 C 0.0648(2) 0.0541(7) 0.1119(5) 0.043(2) Uani 1 1 d U . . 
C18 C 0.03122(18) 0.0234(6) 0.0545(4) 0.0381(19) Uani 1 1 d U . . 
C19 C 0.02300(19) 0.0578(6) -0.0129(4) 0.040(2) Uani 1 1 d U . . 
H19A H 0.0382 0.0991 -0.0227 0.048 Uiso 1 1 calc R . . 
C20 C 0.0072(2) -0.0340(7) 0.0679(4) 0.045(2) Uani 1 1 d U . . 
O1 O 0.10193(13) 0.3452(4) 0.0834(3) 0.0431(14) Uani 1 1 d U . . 
O2 O 0.13577(14) 0.2247(4) 0.0708(3) 0.0474(15) Uani 1 1 d U . . 
O3 O 0.12181(13) 0.5752(4) -0.2084(3) 0.0425(14) Uani 1 1 d U . . 
O4 O 0.14949(15) 0.6985(5) -0.1293(3) 0.0635(19) Uani 1 1 d U . . 
O5 O 0.16372(13) 0.0356(4) 0.1603(3) 0.0500(15) Uani 1 1 d U . . 
O6 O 0.18142(14) 0.0469(5) 0.2788(3) 0.0655(19) Uani 1 1 d U . . 
O7 O 0.33702(14) -0.1043(4) 0.2913(3) 0.0518(16) Uani 1 1 d U . . 
O8 O 0.30730(15) -0.2244(6) 0.2067(4) 0.095(3) Uani 1 1 d U . . 
O9 O 0.06819(13) 0.0750(5) 0.1716(3) 0.0572(17) Uani 1 1 d U . . 
O10 O 0.08591(13) 0.0586(4) 0.0873(3) 0.0460(15) Uani 1 1 d U . . 
O11 O 0.12363(10) 0.2094(3) 0.2199(2) 0.0248(11) Uani 1 1 d U . . 
H11A H 0.1038 0.1803 0.2238 0.030 Uiso 1 1 calc R . . 
O12 O 0.10542(13) 0.5404(5) 0.1604(3) 0.0102(15) Uiso 0.68 1 d PU . . 
O12A O 0.1204(3) 0.6063(10) 0.1973(6) 0.010(3) Uiso 0.32 1 d PU . . 
O13 O 0.13228(14) 0.0743(5) 0.3388(3) 0.0222(16) Uiso 0.70 1 d PU . . 
O13A O 0.1297(3) 0.0656(10) 0.3878(7) 0.013(3) Uiso 0.30 1 d PU . . 
O14 O 0.06508(15) 0.3501(5) 0.1709(3) 0.0187(16) Uiso 0.70 1 d PU . . 
O14A O 0.0463(4) 0.3495(12) 0.1207(9) 0.031(4) Uiso 0.30 1 d PU . . 
O15 O 0.2004(2) 0.1400(7) 0.4161(4) 0.034(2) Uiso 0.60 1 d PU . . 
O15A O 0.2195(4) 0.1377(13) 0.4182(8) 0.067(5) Uiso 0.40 1 d PU . . 
 
loop_ 
 _atom_site_aniso_label 
 _atom_site_aniso_U_11 
 _atom_site_aniso_U_22 
 _atom_site_aniso_U_33 
 _atom_site_aniso_U_23 
 _atom_site_aniso_U_13 
 _atom_site_aniso_U_12 
Zn1 0.0465(6) 0.0215(5) 0.0258(5) 0.0023(4) 0.0117(5) 0.0013(5) 
Zn2 0.0357(6) 0.0230(5) 0.0216(5) -0.0003(4) 0.0065(4) 0.0022(5) 
Zn3 0.0318(5) 0.0239(5) 0.0264(5) 0.0012(4) 0.0073(4) -0.0020(4) 
Cl1A 0.197(10) 0.020(3) 0.079(5) 0.007(3) 0.061(6) 0.021(4) 
Cl2A 0.140(10) 0.021(3) 0.054(4) 0.007(2) 0.050(6) 0.012(4) 
Cl1B 0.150(19) 0.062(11) 0.15(3) 0.055(14) 0.13(2) 0.064(13) 
Cl2B 0.13(3) 0.051(9) 0.11(3) 0.028(12) 0.09(2) 0.035(14) 
Cl3A 0.068(4) 0.066(5) 0.125(6) -0.032(4) 0.046(4) 0.000(3) 
Cl3B 0.057(3) 0.061(4) 0.059(4) -0.035(3) 0.022(3) -0.002(3) 
Cl4A 0.069(4) 0.071(5) 0.099(5) -0.036(3) 0.016(3) 0.004(3) 
Cl4B 0.054(3) 0.095(5) 0.075(4) -0.049(3) 0.017(3) 0.010(3) 
Cl5 0.0578(16) 0.081(2) 0.0452(15) 0.0089(13) 0.0034(12) -0.0203(14) 
C1 0.065(6) 0.044(5) 0.022(4) 0.009(4) 0.014(4) 0.004(5) 
C2 0.071(6) 0.030(4) 0.020(4) 0.004(3) 0.008(4) 0.000(4) 
C3 0.105(8) 0.033(4) 0.035(5) 0.006(4) 0.022(5) 0.009(5) 
C4 0.090(7) 0.024(4) 0.039(5) 0.010(4) 0.025(5) 0.012(5) 
C5 0.048(5) 0.034(4) 0.030(4) -0.004(4) 0.011(4) -0.004(4) 
C6 0.077(6) 0.028(4) 0.028(5) -0.002(4) 0.016(4) -0.012(5) 
C7 0.085(7) 0.026(4) 0.046(5) -0.008(4) 0.033(5) -0.006(5) 
C8 0.042(5) 0.035(5) 0.031(5) 0.005(4) 0.010(4) -0.008(4) 
C9 0.051(5) 0.044(6) 0.050(5) 0.005(5) 0.014(4) 0.031(4) 
C10 0.041(4) 0.050(6) 0.047(5) -0.003(4) 0.019(4) 0.018(4) 
C11 0.053(5) 0.069(7) 0.053(6) -0.030(5) 0.002(4) 0.018(4) 
C12 0.060(4) 0.047(6) 0.076(7) -0.028(5) 0.015(5) 0.024(5) 
C13 0.051(4) 0.043(6) 0.060(6) -0.011(4) 0.029(4) 0.011(4) 
C14 0.045(5) 0.084(7) 0.097(7) -0.048(6) 0.023(5) 0.005(5) 
C15 0.056(4) 0.057(7) 0.108(8) -0.055(6) 0.026(5) 0.007(5) 
C16 0.052(5) 0.051(7) 0.084(8) -0.004(5) 0.030(5) 0.013(5) 
C17 0.040(5) 0.036(6) 0.038(5) -0.005(4) 0.002(4) -0.011(4) 
C18 0.031(4) 0.043(5) 0.026(4) -0.011(4) -0.002(3) 0.002(4) 
C19 0.036(5) 0.035(5) 0.040(5) -0.004(4) 0.007(4) -0.008(4) 
C20 0.038(5) 0.045(6) 0.030(5) 0.000(4) -0.006(4) -0.008(4) 
O1 0.064(4) 0.034(4) 0.027(3) 0.004(2) 0.016(3) 0.006(3) 
O2 0.077(4) 0.029(3) 0.046(4) 0.012(3) 0.035(3) 0.007(3) 
O3 0.066(4) 0.031(3) 0.025(3) 0.001(3) 0.013(3) -0.005(3) 
O4 0.080(5) 0.049(4) 0.035(4) 0.007(3) -0.003(3) -0.031(3) 
O5 0.053(4) 0.056(4) 0.039(3) 0.005(3) 0.017(3) 0.030(3) 
O6 0.074(4) 0.081(5) 0.033(3) 0.002(3) 0.015(3) 0.047(4) 
O7 0.051(4) 0.047(4) 0.060(4) -0.013(3) 0.027(3) 0.015(3) 
O8 0.051(4) 0.113(6) 0.124(6) -0.058(5) 0.038(4) 0.003(4) 
O9 0.044(4) 0.067(4) 0.041(4) -0.018(3) -0.002(3) -0.020(3) 
O10 0.035(3) 0.044(4) 0.049(4) -0.014(3) 0.008(3) -0.009(3) 
O11 0.027(3) 0.019(3) 0.028(3) -0.002(2) 0.011(2) -0.008(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 O3 2.023(5) 6_566 ? 
Zn1 O7 2.062(6) 4 ? 
Zn1 O11 2.100(4) . ? 
Zn1 O14 2.101(6) . ? 
Zn1 O1 2.138(5) . ? 
Zn1 O12 2.150(6) . ? 
Zn2 O5 1.950(5) . ? 
Zn2 O11 1.953(4) . ? 
Zn2 O2 1.960(5) . ? 
Zn2 O10 1.967(5) . ? 
Zn3 O8 1.961(6) 4 ? 
Zn3 O11 2.038(4) . ? 
Zn3 O4 2.069(6) 6_566 ? 
Zn3 O13 2.106(6) . ? 
Zn3 O15 2.150(8) . ? 
Zn3 O6 2.174(6) . ? 
Cl1A C4 1.724(13) . ? 
Cl2A C7 1.734(13) . ? 
Cl1B C4 1.86(3) . ? 
Cl2B C7 1.89(4) . ? 
Cl3A Cl3B 1.036(7) . ? 
Cl3A C11 1.884(11) . ? 
Cl3B C11 1.768(10) . ? 
Cl4A Cl4B 1.264(8) . ? 
Cl4A C14 1.940(11) . ? 
Cl4B C14 1.755(10) . ? 
Cl5 C20 1.747(8) . ? 
C1 O1 1.242(9) . ? 
C1 O2 1.269(9) . ? 
C1 C2 1.517(11) . ? 
C2 C3 1.371(10) . ? 
C2 C7 1.409(11) . ? 
C3 C4 1.415(11) . ? 
C4 C5 1.382(10) . ? 
C5 C6 1.376(10) . ? 
C5 C8 1.527(10) . ? 
C6 C7 1.323(10) . ? 
C8 O3 1.218(8) . ? 
C8 O4 1.238(8) . ? 
C9 O6 1.233(9) . ? 
C9 O5 1.284(9) . ? 
C9 C10 1.522(10) . ? 
C10 C15 1.312(11) . ? 
C10 C11 1.376(11) . ? 
C11 C12 1.392(11) . ? 
C12 C13 1.318(11) . ? 
C13 C14 1.405(11) . ? 
C13 C16 1.457(11) . ? 
C14 C15 1.381(11) . ? 
C16 O7 1.265(10) . ? 
C16 O8 1.292(10) . ? 
C17 O9 1.211(9) . ? 
C17 O10 1.247(9) . ? 
C17 C18 1.528(10) . ? 
C18 C19 1.357(10) . ? 
C18 C20 1.411(10) . ? 
C19 C20 1.390(10) 5 ? 
C20 C19 1.390(10) 5 ? 
O3 Zn1 2.023(5) 6_565 ? 
O4 Zn3 2.069(6) 6_565 ? 
O7 Zn1 2.062(6) 4_545 ? 
O8 Zn3 1.961(6) 4_545 ? 
O12 O12A 1.127(12) . ? 
O13 O13A 1.072(12) . ? 
O14 O14A 1.031(15) . ? 
O15 O15A 0.837(15) . ? 
 
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 O7 95.2(2) 6_566 4 ? 
O3 Zn1 O11 95.92(18) 6_566 . ? 
O7 Zn1 O11 90.88(19) 4 . ? 
O3 Zn1 O14 88.5(2) 6_566 . ? 
O7 Zn1 O14 176.2(2) 4 . ? 
O11 Zn1 O14 89.3(2) . . ? 
O3 Zn1 O1 169.8(2) 6_566 . ? 
O7 Zn1 O1 89.3(2) 4 . ? 
O11 Zn1 O1 93.16(17) . . ? 
O14 Zn1 O1 86.9(2) . . ? 
O3 Zn1 O12 87.3(2) 6_566 . ? 
O7 Zn1 O12 88.8(2) 4 . ? 
O11 Zn1 O12 176.76(19) . . ? 
O14 Zn1 O12 90.8(2) . . ? 
O1 Zn1 O12 83.6(2) . . ? 
O5 Zn2 O11 118.0(2) . . ? 
O5 Zn2 O2 96.6(2) . . ? 
O11 Zn2 O2 118.2(2) . . ? 
O5 Zn2 O10 108.7(2) . . ? 
O11 Zn2 O10 107.7(2) . . ? 
O2 Zn2 O10 106.8(2) . . ? 
O8 Zn3 O11 94.6(2) 4 . ? 
O8 Zn3 O4 96.2(3) 4 6_566 ? 
O11 Zn3 O4 96.50(19) . 6_566 ? 
O8 Zn3 O13 174.8(3) 4 . ? 
O11 Zn3 O13 87.5(2) . . ? 
O4 Zn3 O13 88.4(2) 6_566 . ? 
O8 Zn3 O15 91.3(3) 4 . ? 
O11 Zn3 O15 173.3(3) . . ? 
O4 Zn3 O15 86.0(3) 6_566 . ? 
O13 Zn3 O15 86.3(3) . . ? 
O8 Zn3 O6 87.4(3) 4 . ? 
O11 Zn3 O6 94.58(19) . . ? 
O4 Zn3 O6 168.0(2) 6_566 . ? 
O13 Zn3 O6 87.6(2) . . ? 
O15 Zn3 O6 82.5(3) . . ? 
Cl3B Cl3A C11 67.5(6) . . ? 
Cl3A Cl3B C11 79.8(7) . . ? 
Cl4B Cl4A C14 62.3(5) . . ? 
Cl4A Cl4B C14 78.1(6) . . ? 
O1 C1 O2 123.7(7) . . ? 
O1 C1 C2 117.8(8) . . ? 
O2 C1 C2 118.3(8) . . ? 
C3 C2 C7 118.7(7) . . ? 
C3 C2 C1 116.4(8) . . ? 
C7 C2 C1 124.9(8) . . ? 
C2 C3 C4 118.0(8) . . ? 
C5 C4 C3 122.3(8) . . ? 
C5 C4 Cl1A 122.2(7) . . ? 
C3 C4 Cl1A 115.5(8) . . ? 
C5 C4 Cl1B 122.6(11) . . ? 
C3 C4 Cl1B 114.3(11) . . ? 
Cl1A C4 Cl1B 11.2(17) . . ? 
C6 C5 C4 117.1(7) . . ? 
C6 C5 C8 119.5(7) . . ? 
C4 C5 C8 123.4(7) . . ? 
C7 C6 C5 122.1(8) . . ? 
C6 C7 C2 121.8(8) . . ? 
C6 C7 Cl2A 116.0(8) . . ? 
C2 C7 Cl2A 121.5(8) . . ? 
C6 C7 Cl2B 115.6(16) . . ? 
C2 C7 Cl2B 121.8(17) . . ? 
Cl2A C7 Cl2B 18.2(18) . . ? 
O3 C8 O4 127.4(7) . . ? 
O3 C8 C5 112.7(7) . . ? 
O4 C8 C5 119.8(7) . . ? 
O6 C9 O5 126.7(8) . . ? 
O6 C9 C10 118.9(8) . . ? 
O5 C9 C10 114.3(8) . . ? 
C15 C10 C11 116.4(8) . . ? 
C15 C10 C9 116.5(8) . . ? 
C11 C10 C9 126.9(8) . . ? 
C10 C11 C12 121.8(8) . . ? 
C10 C11 Cl3B 121.1(7) . . ? 
C12 C11 Cl3B 116.0(7) . . ? 
C10 C11 Cl3A 115.9(7) . . ? 
C12 C11 Cl3A 117.7(7) . . ? 
Cl3B C11 Cl3A 32.8(3) . . ? 
C13 C12 C11 122.1(8) . . ? 
C12 C13 C14 115.2(8) . . ? 
C12 C13 C16 117.7(9) . . ? 
C14 C13 C16 126.8(9) . . ? 
C15 C14 C13 121.6(9) . . ? 
C15 C14 Cl4B 115.3(7) . . ? 
C13 C14 Cl4B 122.3(7) . . ? 
C15 C14 Cl4A 114.7(7) . . ? 
C13 C14 Cl4A 115.1(7) . . ? 
Cl4B C14 Cl4A 39.6(3) . . ? 
C10 C15 C14 122.0(8) . . ? 
O7 C16 O8 124.2(9) . . ? 
O7 C16 C13 120.7(9) . . ? 
O8 C16 C13 115.1(9) . . ? 
O9 C17 O10 127.9(8) . . ? 
O9 C17 C18 120.8(8) . . ? 
O10 C17 C18 111.2(8) . . ? 
C19 C18 C20 117.2(7) . . ? 
C19 C18 C17 118.9(8) . . ? 
C20 C18 C17 123.8(7) . . ? 
C18 C19 C20 122.4(7) . 5 ? 
C19 C20 C18 120.4(7) 5 . ? 
C19 C20 Cl5 117.1(7) 5 . ? 
C18 C20 Cl5 122.4(6) . . ? 
C1 O1 Zn1 127.9(5) . . ? 
C1 O2 Zn2 114.3(5) . . ? 
C8 O3 Zn1 136.3(5) . 6_565 ? 
C8 O4 Zn3 131.4(5) . 6_565 ? 
C9 O5 Zn2 119.3(5) . . ? 
C9 O6 Zn3 135.6(6) . . ? 
C16 O7 Zn1 134.1(6) . 4_545 ? 
C16 O8 Zn3 135.9(6) . 4_545 ? 
C17 O10 Zn2 119.7(5) . . ? 
Zn2 O11 Zn3 114.5(2) . . ? 
Zn2 O11 Zn1 107.40(19) . . ? 
Zn3 O11 Zn1 113.00(19) . . ? 
O12A O12 Zn1 119.4(7) . . ? 
O13A O13 Zn3 127.8(8) . . ? 
O14A O14 Zn1 124.9(10) . . ? 
O15A O15 Zn3 116.2(14) . . ? 
 
_diffrn_measured_fraction_theta_max    0.982 
_diffrn_reflns_theta_full              23.27 
_diffrn_measured_fraction_theta_full   0.982 
_refine_diff_density_max    0.982 
_refine_diff_density_min   -0.626 
_refine_diff_density_rms    0.122