# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_JLU_Liu5

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C63 H69 In3 N9 O30.50'
_chemical_formula_sum            'C63 H69 In3 N9 O30.50'
_chemical_formula_weight         1784.73

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'
In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Fdd2

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'

_cell_length_a                   33.493(5)
_cell_length_b                   53.707(8)
_cell_length_c                   22.036(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     39639(10)
_cell_formula_units_Z            16
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    14946
_cell_measurement_theta_min      1.17
_cell_measurement_theta_max      25.00

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             14416
_exptl_absorpt_coefficient_mu    0.760
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.7357
_exptl_absorpt_correction_T_max  0.7518
_exptl_absorpt_process_details   SADABS

_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 9.00cm
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            42211
_diffrn_reflns_av_R_equivalents  0.0660
_diffrn_reflns_av_unetI/netI     0.0612
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_k_min       -63
_diffrn_reflns_limit_k_max       63
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.17
_diffrn_reflns_theta_max         25.00
_reflns_number_total             14946
_reflns_number_gt                12213
_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    SHELXP-97
_computing_publication_material  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. To improve the parameters
chemical more reasonable, ultimately restrain instructions ISOR (o22 o23 c20 c20' o4 o4'), EADP (c20 c20' o4 o4'), and OMIT(0 50) were applied in the refinement.
;

_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)+(0.1081P)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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.04(3)
_refine_ls_number_reflns         14946
_refine_ls_number_parameters     645
_refine_ls_number_restraints     37
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0603
_refine_ls_wR_factor_ref         0.1742
_refine_ls_wR_factor_gt          0.1676
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.088
_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
In1 In -0.27908(2) -0.278682(12) 0.56868(3) 0.05502(19) Uani 1 1 d . . .
In2 In -0.292284(18) -0.445528(11) 0.71191(2) 0.04182(16) Uani 1 1 d . . .
In3 In -0.327148(16) -0.119456(10) 0.29403(2) 0.03581(14) Uani 1 1 d . . .
O1 O -0.0984(2) -0.30746(13) 0.9034(3) 0.0591(17) Uani 1 1 d . . .
O2 O -0.09979(19) -0.31904(13) 0.9977(3) 0.0606(17) Uani 1 1 d . . .
O3 O -0.2656(3) -0.30980(13) 0.6235(3) 0.069(2) Uani 1 1 d . . .
O4 O -0.2577(5) -0.2855(3) 0.7020(7) 0.086(3) Uani 0.60 1 d PU A 1
O4' O -0.2282(7) -0.2883(4) 0.6890(11) 0.086(3) Uani 0.40 1 d PU B 2
O5 O -0.2862(3) -0.40169(15) 0.6703(4) 0.084(3) Uani 1 1 d . . .
O6 O -0.2627(2) -0.41505(12) 0.7542(4) 0.0698(19) Uani 1 1 d . . .
O7 O -0.23327(18) -0.37606(12) 1.2474(3) 0.0509(15) Uani 1 1 d . . .
O8 O -0.17895(18) -0.37683(11) 1.1935(3) 0.0483(15) Uani 1 1 d . . .
O9 O -0.36111(19) -0.36152(14) 1.0312(4) 0.073(2) Uani 1 1 d . . .
O10 O -0.3653(2) -0.37242(19) 1.1274(4) 0.083(3) Uani 1 1 d . . .
O11 O -0.5168(2) -0.29488(13) 0.3740(3) 0.0642(18) Uani 1 1 d . . .
O12 O -0.4781(2) -0.28667(15) 0.4506(3) 0.0681(19) Uani 1 1 d . . .
O13 O -0.2994(3) -0.25164(14) 0.5026(4) 0.090(3) Uani 1 1 d . . .
O14 O -0.2711(2) -0.21494(14) 0.5097(3) 0.072(2) Uani 1 1 d . . .
O15 O -0.30698(17) -0.14931(10) 0.3598(3) 0.0454(14) Uani 1 1 d . . .
O16 O -0.3462(2) -0.15962(10) 0.2846(3) 0.0540(15) Uani 1 1 d . . .
O17 O -0.4406(2) -0.23537(11) -0.0180(3) 0.0552(16) Uani 1 1 d . . .
O18 O -0.46193(19) -0.21200(10) 0.0568(3) 0.0496(15) Uani 1 1 d . . .
O19 O -0.4308(2) -0.32706(12) 0.0203(3) 0.0630(18) Uani 1 1 d . . .
O20 O -0.4423(2) -0.34170(10) 0.1109(3) 0.0526(15) Uani 1 1 d . . .
O21 O -0.2500 -0.2500 0.6121(4) 0.075(3) Uani 1 2 d S . .
O22 O -0.3110(3) -0.3049(2) 0.5140(5) 0.117(3) Uani 1 1 d U . .
O23 O -0.3341(4) -0.2716(3) 0.6167(6) 0.142(4) Uani 1 1 d U . .
C1 C -0.1573(3) -0.32709(18) 0.9384(4) 0.058(2) Uani 1 1 d . . .
C2 C -0.1735(3) -0.32946(19) 0.8805(4) 0.060(3) Uani 1 1 d . . .
H2 H -0.1599 -0.3230 0.8473 0.072 Uiso 1 1 calc R . .
C3 C -0.2098(3) -0.3414(2) 0.8722(4) 0.058(3) Uani 1 1 d . . .
C4 C -0.2302(3) -0.3504(2) 0.9234(5) 0.064(3) Uani 1 1 d . . .
H4 H -0.2545 -0.3584 0.9179 0.076 Uiso 1 1 calc R . .
C5 C -0.2154(3) -0.34760(19) 0.9822(4) 0.057(2) Uani 1 1 d . . .
C6 C -0.1789(3) -0.33586(19) 0.9892(4) 0.053(2) Uani 1 1 d . . .
H6 H -0.1685 -0.3337 1.0280 0.064 Uiso 1 1 calc R . .
C7 C -0.2264(3) -0.34555(18) 0.8102(4) 0.058(2) Uani 1 1 d . . .
C8 C -0.2303(4) -0.3251(2) 0.7706(5) 0.084(4) Uani 1 1 d . . .
H8 H -0.2210 -0.3095 0.7820 0.100 Uiso 1 1 calc R . .
C9 C -0.2478(4) -0.32849(18) 0.7152(5) 0.075(3) Uani 1 1 d . . .
C10 C -0.2594(3) -0.35171(19) 0.6955(4) 0.063(3) Uani 1 1 d . . .
H10 H -0.2694 -0.3539 0.6565 0.076 Uiso 1 1 calc R . .
C11 C -0.2556(3) -0.37210(15) 0.7353(4) 0.050(2) Uani 1 1 d . . .
C12 C -0.2398(3) -0.36860(16) 0.7929(4) 0.050(2) Uani 1 1 d . . .
H12 H -0.2383 -0.3819 0.8198 0.060 Uiso 1 1 calc R . .
C13 C -0.2379(3) -0.35583(18) 1.0366(4) 0.053(2) Uani 1 1 d . . .
C14 C -0.2187(3) -0.36194(17) 1.0881(4) 0.051(2) Uani 1 1 d . . .
H14 H -0.1909 -0.3614 1.0890 0.061 Uiso 1 1 calc R . .
C15 C -0.2392(3) -0.36893(16) 1.1396(4) 0.047(2) Uani 1 1 d . . .
C16 C -0.2807(3) -0.36972(18) 1.1395(5) 0.053(2) Uani 1 1 d . . .
H16 H -0.2948 -0.3739 1.1744 0.064 Uiso 1 1 calc R . .
C17 C -0.3007(3) -0.36404(19) 1.0858(5) 0.054(2) Uani 1 1 d . . .
C18 C -0.2797(3) -0.35713(18) 1.0352(5) 0.056(2) Uani 1 1 d . . .
H18 H -0.2933 -0.3533 0.9996 0.067 Uiso 1 1 calc R . .
C19 C -0.1160(3) -0.31724(18) 0.9467(4) 0.055(2) Uani 1 1 d . . .
C20 C -0.2588(7) -0.3062(5) 0.6789(13) 0.086(3) Uani 0.60 1 d PU A 1
C20' C -0.2441(11) -0.3080(8) 0.6719(19) 0.086(3) Uani 0.40 1 d PU B 2
C21 C -0.2690(3) -0.39763(18) 0.7175(5) 0.056(2) Uani 1 1 d . A .
C22 C -0.2161(2) -0.37421(16) 1.1971(4) 0.043(2) Uani 1 1 d . . .
C23 C -0.3454(3) -0.36654(19) 1.0835(6) 0.066(3) Uani 1 1 d . . .
C24 C -0.4561(3) -0.27372(16) 0.3521(4) 0.050(2) Uani 1 1 d . . .
C25 C -0.4261(3) -0.25885(15) 0.3738(4) 0.047(2) Uani 1 1 d . . .
H25 H -0.4223 -0.2574 0.4154 0.056 Uiso 1 1 calc R . .
C26 C -0.4014(3) -0.24601(15) 0.3343(4) 0.045(2) Uani 1 1 d . . .
C27 C -0.4070(3) -0.24876(15) 0.2727(4) 0.046(2) Uani 1 1 d . . .
H27 H -0.3908 -0.2400 0.2459 0.055 Uiso 1 1 calc R . .
C28 C -0.4365(3) -0.26430(15) 0.2500(4) 0.0441(19) Uani 1 1 d . . .
C29 C -0.4614(3) -0.27712(16) 0.2895(4) 0.047(2) Uani 1 1 d . . .
H29 H -0.4811 -0.2877 0.2748 0.057 Uiso 1 1 calc R . .
C30 C -0.3694(3) -0.22922(16) 0.3600(4) 0.048(2) Uani 1 1 d . . .
C31 C -0.3473(3) -0.23652(17) 0.4094(4) 0.055(2) Uani 1 1 d . A .
H31 H -0.3519 -0.2521 0.4265 0.066 Uiso 1 1 calc R . .
C32 C -0.3185(3) -0.22148(16) 0.4343(4) 0.053(2) Uani 1 1 d . . .
C33 C -0.3119(3) -0.19797(16) 0.4090(4) 0.050(2) Uani 1 1 d . A .
H33 H -0.2928 -0.1874 0.4254 0.060 Uiso 1 1 calc R . .
C34 C -0.3340(3) -0.19068(15) 0.3595(4) 0.046(2) Uani 1 1 d . . .
C35 C -0.3620(3) -0.20645(15) 0.3346(4) 0.047(2) Uani 1 1 d . A .
H35 H -0.3761 -0.2015 0.3002 0.056 Uiso 1 1 calc R . .
C36 C -0.4399(3) -0.26929(15) 0.1831(4) 0.0421(19) Uani 1 1 d . . .
C37 C -0.4430(3) -0.24926(15) 0.1417(4) 0.045(2) Uani 1 1 d . . .
H37 H -0.4436 -0.2330 0.1559 0.055 Uiso 1 1 calc R . .
C38 C -0.4451(3) -0.25385(15) 0.0808(4) 0.0422(19) Uani 1 1 d . . .
C39 C -0.4429(3) -0.27759(16) 0.0591(4) 0.048(2) Uani 1 1 d . . .
H39 H -0.4426 -0.2804 0.0175 0.058 Uiso 1 1 calc R . .
C40 C -0.4411(3) -0.29784(15) 0.0990(4) 0.0428(19) Uani 1 1 d . . .
C41 C -0.4404(3) -0.29323(15) 0.1611(4) 0.0448(19) Uani 1 1 d . . .
H41 H -0.4402 -0.3065 0.1881 0.054 Uiso 1 1 calc R . .
C42 C -0.4849(3) -0.28578(17) 0.3953(4) 0.053(2) Uani 1 1 d . . .
C43 C -0.2951(3) -0.23012(18) 0.4867(5) 0.059(3) Uani 1 1 d . A .
C44 C -0.3287(2) -0.16519(15) 0.3328(4) 0.0430(19) Uani 1 1 d . A .
C45 C -0.4499(3) -0.23252(16) 0.0383(4) 0.047(2) Uani 1 1 d . . .
C46 C -0.4379(3) -0.32330(16) 0.0754(5) 0.051(2) 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
In1 O21 2.059(5) . ?
In1 O3 2.111(6) . ?
In1 O22 2.139(12) . ?
In1 O14 2.152(7) 14_445 ?
In1 O23 2.160(14) . ?
In1 O13 2.167(7) . ?
In2 O6 2.128(7) . ?
In2 O11 2.179(7) 3_545 ?
In2 O2 2.224(6) 11_444 ?
In2 O17 2.259(6) 8_445 ?
In2 O18 2.274(6) 8_445 ?
In2 O1 2.285(7) 11_444 ?
In2 O12 2.366(7) 3_545 ?
In2 O5 2.535(8) . ?
In2 C19 2.586(9) 11_444 ?
In2 C45 2.617(8) 8_445 ?
In2 C42 2.619(9) 3_545 ?
In2 C21 2.691(10) . ?
In3 O9 2.130(7) 4_454 ?
In3 O20 2.195(6) 4_455 ?
In3 O8 2.234(6) 14_444 ?
In3 O16 2.259(6) . ?
In3 O15 2.265(6) . ?
In3 O7 2.283(6) 14_444 ?
In3 O19 2.351(7) 4_455 ?
In3 C44 2.601(8) . ?
In3 C22 2.602(8) 14_444 ?
In3 C46 2.623(9) 4_455 ?
O1 C19 1.238(11) . ?
O1 In2 2.285(7) 3_545 ?
O2 C19 1.254(11) . ?
O2 In2 2.224(6) 3_545 ?
O3 C20 1.26(3) . ?
O3 C20' 1.29(4) . ?
O4 C20 1.22(3) . ?
O4' C20' 1.24(4) . ?
O5 C21 1.208(12) . ?
O6 C21 1.255(12) . ?
O7 C22 1.252(11) . ?
O7 In3 2.283(6) 14_446 ?
O8 C22 1.254(10) . ?
O8 In3 2.234(6) 14_446 ?
O9 C23 1.295(13) . ?
O9 In3 2.130(7) 8_445 ?
O10 C23 1.216(15) . ?
O11 C42 1.264(12) . ?
O11 In2 2.179(7) 11_444 ?
O12 C42 1.242(11) . ?
O12 In2 2.366(7) 11_444 ?
O13 C43 1.216(12) . ?
O14 C43 1.253(12) . ?
O14 In1 2.152(7) 14_445 ?
O15 C44 1.270(10) . ?
O16 C44 1.248(11) . ?
O17 C45 1.288(11) . ?
O17 In2 2.259(6) 4_454 ?
O18 C45 1.242(10) . ?
O18 In2 2.274(6) 4_454 ?
O19 C46 1.253(11) . ?
O19 In3 2.351(7) 8_444 ?
O20 C46 1.269(11) . ?
O20 In3 2.195(6) 8_444 ?
O21 In1 2.059(5) 14_445 ?
C1 C2 1.390(13) . ?
C1 C6 1.414(13) . ?
C1 C19 1.492(13) . ?
C2 C3 1.388(13) . ?
C2 H2 0.9300 . ?
C3 C4 1.403(14) . ?
C3 C7 1.491(13) . ?
C4 C5 1.396(13) . ?
C4 H4 0.9300 . ?
C5 C6 1.384(13) . ?
C5 C13 1.482(13) . ?
C6 H6 0.9300 . ?
C7 C12 1.371(13) . ?
C7 C8 1.407(14) . ?
C8 C9 1.366(14) . ?
C8 H8 0.9300 . ?
C9 C10 1.376(14) . ?
C9 C20' 1.46(4) . ?
C9 C20 1.49(3) . ?
C10 C11 1.409(13) . ?
C10 H10 0.9300 . ?
C11 C12 1.387(13) . ?
C11 C21 1.495(13) . ?
C12 H12 0.9300 . ?
C13 C14 1.346(13) . ?
C13 C18 1.404(13) . ?
C14 C15 1.379(13) . ?
C14 H14 0.9300 . ?
C15 C16 1.390(12) . ?
C15 C22 1.513(12) . ?
C16 C17 1.392(13) . ?
C16 H16 0.9300 . ?
C17 C18 1.369(14) . ?
C17 C23 1.506(14) . ?
C18 H18 0.9300 . ?
C19 In2 2.586(9) 3_545 ?
C22 In3 2.602(8) 14_446 ?
C24 C25 1.369(12) . ?
C24 C29 1.404(12) . ?
C24 C42 1.503(12) . ?
C25 C26 1.385(12) . ?
C25 H25 0.9300 . ?
C26 C27 1.379(12) . ?
C26 C30 1.511(12) . ?
C27 C28 1.386(12) . ?
C27 H27 0.9300 . ?
C28 C29 1.387(12) . ?
C28 C36 1.502(11) . ?
C29 H29 0.9300 . ?
C30 C35 1.368(12) . ?
C30 C31 1.375(13) . ?
C31 C32 1.372(13) . ?
C31 H31 0.9300 . ?
C32 C33 1.398(12) . ?
C32 C43 1.469(13) . ?
C33 C34 1.373(13) . ?
C33 H33 0.9300 . ?
C34 C35 1.380(12) . ?
C34 C44 1.501(12) . ?
C35 H35 0.9300 . ?
C36 C41 1.374(11) . ?
C36 C37 1.415(11) . ?
C37 C38 1.366(12) . ?
C37 H37 0.9300 . ?
C38 C39 1.364(12) . ?
C38 C45 1.488(12) . ?
C39 C40 1.399(12) . ?
C39 H39 0.9300 . ?
C40 C41 1.392(12) . ?
C40 C46 1.467(12) . ?
C41 H41 0.9300 . ?
C42 In2 2.619(9) 11_444 ?
C45 In2 2.617(8) 4_454 ?
C46 In3 2.623(9) 8_444 ?

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
O21 In1 O3 103.0(3) . . ?
O21 In1 O22 172.2(4) . . ?
O3 In1 O22 84.7(4) . . ?
O21 In1 O14 91.7(3) . 14_445 ?
O3 In1 O14 93.0(3) . 14_445 ?
O22 In1 O14 86.9(4) . 14_445 ?
O21 In1 O23 92.6(4) . . ?
O3 In1 O23 92.3(4) . . ?
O22 In1 O23 87.9(5) . . ?
O14 In1 O23 172.2(4) 14_445 . ?
O21 In1 O13 87.7(3) . . ?
O3 In1 O13 169.3(3) . . ?
O22 In1 O13 84.6(4) . . ?
O14 In1 O13 86.9(4) 14_445 . ?
O23 In1 O13 86.8(5) . . ?
O6 In2 O11 112.9(3) . 3_545 ?
O6 In2 O2 88.7(3) . 11_444 ?
O11 In2 O2 137.6(3) 3_545 11_444 ?
O6 In2 O17 139.6(3) . 8_445 ?
O11 In2 O17 92.8(3) 3_545 8_445 ?
O2 In2 O17 92.5(3) 11_444 8_445 ?
O6 In2 O18 82.4(3) . 8_445 ?
O11 In2 O18 134.5(2) 3_545 8_445 ?
O2 In2 O18 82.2(2) 11_444 8_445 ?
O17 In2 O18 57.8(2) 8_445 8_445 ?
O6 In2 O1 125.2(3) . 11_444 ?
O11 In2 O1 80.7(3) 3_545 11_444 ?
O2 In2 O1 57.5(2) 11_444 11_444 ?
O17 In2 O1 88.2(2) 8_445 11_444 ?
O18 In2 O1 126.6(2) 8_445 11_444 ?
O6 In2 O12 86.2(3) . 3_545 ?
O11 In2 O12 57.0(2) 3_545 3_545 ?
O2 In2 O12 165.1(2) 11_444 3_545 ?
O17 In2 O12 82.4(3) 8_445 3_545 ?
O18 In2 O12 83.3(2) 8_445 3_545 ?
O1 In2 O12 135.8(2) 11_444 3_545 ?
O6 In2 O5 53.6(3) . . ?
O11 In2 O5 82.3(3) 3_545 . ?
O2 In2 O5 82.6(3) 11_444 . ?
O17 In2 O5 166.2(3) 8_445 . ?
O18 In2 O5 133.5(2) 8_445 . ?
O1 In2 O5 78.3(3) 11_444 . ?
O12 In2 O5 105.3(3) 3_545 . ?
O6 In2 C19 107.3(3) . 11_444 ?
O11 In2 C19 108.8(3) 3_545 11_444 ?
O2 In2 C19 29.0(3) 11_444 11_444 ?
O17 In2 C19 92.0(3) 8_445 11_444 ?
O18 In2 C19 106.4(3) 8_445 11_444 ?
O1 In2 C19 28.6(3) 11_444 11_444 ?
O12 In2 C19 164.1(3) 3_545 11_444 ?
O5 In2 C19 77.5(3) . 11_444 ?
O6 In2 C45 110.4(3) . 8_445 ?
O11 In2 C45 115.6(3) 3_545 8_445 ?
O2 In2 C45 87.2(3) 11_444 8_445 ?
O17 In2 C45 29.5(3) 8_445 8_445 ?
O18 In2 C45 28.3(2) 8_445 8_445 ?
O1 In2 C45 109.5(3) 11_444 8_445 ?
O12 In2 C45 81.5(3) 3_545 8_445 ?
O5 In2 C45 161.1(3) . 8_445 ?
C19 In2 C45 100.9(3) 11_444 8_445 ?
O6 In2 C42 101.5(3) . 3_545 ?
O11 In2 C42 28.7(3) 3_545 3_545 ?
O2 In2 C42 165.8(3) 11_444 3_545 ?
O17 In2 C42 86.1(3) 8_445 3_545 ?
O18 In2 C42 108.7(3) 8_445 3_545 ?
O1 In2 C42 108.3(3) 11_444 3_545 ?
O12 In2 C42 28.3(3) 3_545 3_545 ?
O5 In2 C42 95.4(3) . 3_545 ?
C19 In2 C42 136.9(3) 11_444 3_545 ?
C45 In2 C42 98.2(3) 8_445 3_545 ?
O6 In2 C21 27.1(3) . . ?
O11 In2 C21 98.8(3) 3_545 . ?
O2 In2 C21 84.2(3) 11_444 . ?
O17 In2 C21 166.0(3) 8_445 . ?
O18 In2 C21 108.2(3) 8_445 . ?
O1 In2 C21 101.4(3) 11_444 . ?
O12 In2 C21 97.4(3) 3_545 . ?
O5 In2 C21 26.5(3) . . ?
C19 In2 C21 91.7(3) 11_444 . ?
C45 In2 C21 136.5(3) 8_445 . ?
C42 In2 C21 100.3(3) 3_545 . ?
O9 In3 O20 103.9(3) 4_454 4_455 ?
O9 In3 O8 88.6(3) 4_454 14_444 ?
O20 In3 O8 134.4(2) 4_455 14_444 ?
O9 In3 O16 84.6(3) 4_454 . ?
O20 In3 O16 142.6(2) 4_455 . ?
O8 In3 O16 81.3(2) 14_444 . ?
O9 In3 O15 121.1(2) 4_454 . ?
O20 In3 O15 87.9(2) 4_455 . ?
O8 In3 O15 123.0(2) 14_444 . ?
O16 In3 O15 57.8(2) . . ?
O9 In3 O7 145.3(3) 4_454 14_444 ?
O20 In3 O7 96.4(2) 4_455 14_444 ?
O8 In3 O7 57.5(2) 14_444 14_444 ?
O16 In3 O7 96.2(2) . 14_444 ?
O15 In3 O7 87.1(2) . 14_444 ?
O9 In3 O19 83.5(3) 4_454 4_455 ?
O20 In3 O19 57.2(2) 4_455 4_455 ?
O8 In3 O19 81.7(2) 14_444 4_455 ?
O16 In3 O19 159.5(2) . 4_455 ?
O15 In3 O19 142.5(2) . 4_455 ?
O7 In3 O19 84.4(2) 14_444 4_455 ?
O9 In3 C44 102.3(3) 4_454 . ?
O20 In3 C44 115.3(2) 4_455 . ?
O8 In3 C44 104.1(3) 14_444 . ?
O16 In3 C44 28.7(2) . . ?
O15 In3 C44 29.2(2) . . ?
O7 In3 C44 93.8(2) 14_444 . ?
O19 In3 C44 171.8(3) 4_455 . ?
O9 In3 C22 117.2(3) 4_454 14_444 ?
O20 In3 C22 118.4(3) 4_455 14_444 ?
O8 In3 C22 28.8(3) 14_444 14_444 ?
O16 In3 C22 87.5(3) . 14_444 ?
O15 In3 C22 105.5(3) . 14_444 ?
O7 In3 C22 28.8(2) 14_444 14_444 ?
O19 In3 C22 83.2(3) 4_455 14_444 ?
C44 In3 C22 99.1(3) . 14_444 ?
O9 In3 C46 91.9(3) 4_454 4_455 ?
O20 In3 C46 28.8(3) 4_455 4_455 ?
O8 In3 C46 109.2(3) 14_444 4_455 ?
O16 In3 C46 168.9(3) . 4_455 ?
O15 In3 C46 116.3(3) . 4_455 ?
O7 In3 C46 92.7(3) 14_444 4_455 ?
O19 In3 C46 28.5(3) 4_455 4_455 ?
C44 In3 C46 144.1(3) . 4_455 ?
C22 In3 C46 103.5(3) 14_444 4_455 ?
C19 O1 In2 89.3(6) . 3_545 ?
C19 O2 In2 91.8(6) . 3_545 ?
C20 O3 C20' 23.7(19) . . ?
C20 O3 In1 118.2(14) . . ?
C20' O3 In1 122(2) . . ?
C21 O5 In2 84.0(6) . . ?
C21 O6 In2 102.3(6) . . ?
C22 O7 In3 90.0(5) . 14_446 ?
C22 O8 In3 92.1(5) . 14_446 ?
C23 O9 In3 103.5(7) . 8_445 ?
C42 O11 In2 95.3(6) . 11_444 ?
C42 O12 In2 87.2(6) . 11_444 ?
C43 O13 In1 142.5(7) . . ?
C43 O14 In1 130.0(7) . 14_445 ?
C44 O15 In3 90.2(5) . . ?
C44 O16 In3 91.1(5) . . ?
C45 O17 In2 90.8(5) . 4_454 ?
C45 O18 In2 91.4(5) . 4_454 ?
C46 O19 In3 87.9(5) . 8_444 ?
C46 O20 In3 94.7(6) . 8_444 ?
In1 O21 In1 124.6(5) . 14_445 ?
C2 C1 C6 119.8(9) . . ?
C2 C1 C19 120.3(9) . . ?
C6 C1 C19 119.7(9) . . ?
C3 C2 C1 120.3(9) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C2 C3 C4 118.6(9) . . ?
C2 C3 C7 121.2(9) . . ?
C4 C3 C7 120.2(8) . . ?
C5 C4 C3 122.5(9) . . ?
C5 C4 H4 118.8 . . ?
C3 C4 H4 118.8 . . ?
C6 C5 C4 117.7(9) . . ?
C6 C5 C13 119.6(8) . . ?
C4 C5 C13 122.6(9) . . ?
C5 C6 C1 121.0(9) . . ?
C5 C6 H6 119.5 . . ?
C1 C6 H6 119.5 . . ?
C12 C7 C8 120.0(9) . . ?
C12 C7 C3 120.7(8) . . ?
C8 C7 C3 119.1(9) . . ?
C9 C8 C7 119.4(9) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C8 C9 C10 121.5(9) . . ?
C8 C9 C20' 116.6(19) . . ?
C10 C9 C20' 120.0(19) . . ?
C8 C9 C20 118.8(14) . . ?
C10 C9 C20 119.3(14) . . ?
C20' C9 C20 20.4(16) . . ?
C9 C10 C11 118.8(9) . . ?
C9 C10 H10 120.6 . . ?
C11 C10 H10 120.6 . . ?
C12 C11 C10 119.9(8) . . ?
C12 C11 C21 118.6(8) . . ?
C10 C11 C21 121.5(9) . . ?
C7 C12 C11 120.1(8) . . ?
C7 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C14 C13 C18 118.9(9) . . ?
C14 C13 C5 120.8(8) . . ?
C18 C13 C5 120.3(8) . . ?
C13 C14 C15 121.5(8) . . ?
C13 C14 H14 119.3 . . ?
C15 C14 H14 119.3 . . ?
C14 C15 C16 120.4(8) . . ?
C14 C15 C22 119.0(8) . . ?
C16 C15 C22 120.5(8) . . ?
C15 C16 C17 118.3(9) . . ?
C15 C16 H16 120.8 . . ?
C17 C16 H16 120.8 . . ?
C18 C17 C16 120.4(8) . . ?
C18 C17 C23 120.4(9) . . ?
C16 C17 C23 119.2(9) . . ?
C17 C18 C13 120.5(9) . . ?
C17 C18 H18 119.8 . . ?
C13 C18 H18 119.8 . . ?
O1 C19 O2 121.1(9) . . ?
O1 C19 C1 119.9(9) . . ?
O2 C19 C1 119.0(9) . . ?
O1 C19 In2 62.1(5) . 3_545 ?
O2 C19 In2 59.3(5) . 3_545 ?
C1 C19 In2 174.6(7) . 3_545 ?
O4 C20 O3 123(3) . . ?
O4 C20 C9 120(2) . . ?
O3 C20 C9 116(2) . . ?
O4' C20' O3 124(4) . . ?
O4' C20' C9 119(3) . . ?
O3 C20' C9 116(3) . . ?
O5 C21 O6 120.0(10) . . ?
O5 C21 C11 122.3(9) . . ?
O6 C21 C11 117.6(9) . . ?
O5 C21 In2 69.5(6) . . ?
O6 C21 In2 50.6(5) . . ?
C11 C21 In2 167.3(7) . . ?
O7 C22 O8 120.2(7) . . ?
O7 C22 C15 121.4(7) . . ?
O8 C22 C15 118.4(8) . . ?
O7 C22 In3 61.3(4) . 14_446 ?
O8 C22 In3 59.1(4) . 14_446 ?
C15 C22 In3 175.8(6) . 14_446 ?
O10 C23 O9 122.7(9) . . ?
O10 C23 C17 122.8(10) . . ?
O9 C23 C17 114.5(11) . . ?
C25 C24 C29 120.8(8) . . ?
C25 C24 C42 120.2(8) . . ?
C29 C24 C42 119.0(8) . . ?
C24 C25 C26 120.6(8) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C27 C26 C25 118.9(8) . . ?
C27 C26 C30 122.0(7) . . ?
C25 C26 C30 119.1(8) . . ?
C26 C27 C28 121.2(8) . . ?
C26 C27 H27 119.4 . . ?
C28 C27 H27 119.4 . . ?
C27 C28 C29 120.0(8) . . ?
C27 C28 C36 121.1(7) . . ?
C29 C28 C36 118.8(8) . . ?
C28 C29 C24 118.5(8) . . ?
C28 C29 H29 120.8 . . ?
C24 C29 H29 120.8 . . ?
C35 C30 C31 118.9(8) . . ?
C35 C30 C26 120.5(8) . . ?
C31 C30 C26 120.6(8) . . ?
C32 C31 C30 121.8(8) . . ?
C32 C31 H31 119.1 . . ?
C30 C31 H31 119.1 . . ?
C31 C32 C33 118.9(8) . . ?
C31 C32 C43 120.2(8) . . ?
C33 C32 C43 121.0(9) . . ?
C34 C33 C32 119.3(8) . . ?
C34 C33 H33 120.4 . . ?
C32 C33 H33 120.4 . . ?
C33 C34 C35 120.6(8) . . ?
C33 C34 C44 120.6(8) . . ?
C35 C34 C44 118.8(8) . . ?
C30 C35 C34 120.5(8) . . ?
C30 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C41 C36 C37 118.9(8) . . ?
C41 C36 C28 120.9(7) . . ?
C37 C36 C28 120.2(7) . . ?
C38 C37 C36 120.0(8) . . ?
C38 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C39 C38 C37 120.6(8) . . ?
C39 C38 C45 120.4(8) . . ?
C37 C38 C45 119.0(7) . . ?
C38 C39 C40 120.6(8) . . ?
C38 C39 H39 119.7 . . ?
C40 C39 H39 119.7 . . ?
C41 C40 C39 118.7(8) . . ?
C41 C40 C46 120.8(8) . . ?
C39 C40 C46 120.4(8) . . ?
C36 C41 C40 120.9(8) . . ?
C36 C41 H41 119.6 . . ?
C40 C41 H41 119.6 . . ?
O12 C42 O11 120.3(8) . . ?
O12 C42 C24 121.3(9) . . ?
O11 C42 C24 118.4(8) . . ?
O12 C42 In2 64.5(5) . 11_444 ?
O11 C42 In2 56.0(4) . 11_444 ?
C24 C42 In2 172.8(8) . 11_444 ?
O13 C43 O14 125.3(10) . . ?
O13 C43 C32 117.6(9) . . ?
O14 C43 C32 117.0(8) . . ?
O16 C44 O15 120.4(7) . . ?
O16 C44 C34 119.9(8) . . ?
O15 C44 C34 119.7(8) . . ?
O16 C44 In3 60.3(4) . . ?
O15 C44 In3 60.6(4) . . ?
C34 C44 In3 173.1(6) . . ?
O18 C45 O17 120.0(8) . . ?
O18 C45 C38 120.8(8) . . ?
O17 C45 C38 119.2(8) . . ?
O18 C45 In2 60.3(4) . 4_454 ?
O17 C45 In2 59.7(4) . 4_454 ?
C38 C45 In2 178.9(7) . 4_454 ?
O19 C46 O20 119.6(8) . . ?
O19 C46 C40 120.5(8) . . ?
O20 C46 C40 120.0(9) . . ?
O19 C46 In3 63.6(5) . 8_444 ?
O20 C46 In3 56.5(4) . 8_444 ?
C40 C46 In3 171.4(6) . 8_444 ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.940
_refine_diff_density_min         -0.834
_refine_diff_density_rms         0.190
_database_code_depnum_ccdc_archive 'CCDC 1000072'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_JLU-Liu6

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C54 H43 N3 O24 Zn5'
_chemical_formula_sum            'C54 H43 N3 O24 Zn5'
_chemical_formula_weight         1444.76

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                   29.372(6)
_cell_length_b                   15.784(3)
_cell_length_c                   19.140(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.16(3)
_cell_angle_gamma                90.00
_cell_volume                     8478(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9621
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      27.46

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.132
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2920
_exptl_absorpt_coefficient_mu    1.452
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6901
_exptl_absorpt_correction_T_max  0.7017
_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            40113
_diffrn_reflns_av_R_equivalents  0.0574
_diffrn_reflns_av_unetI/netI     0.0508
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.00
_diffrn_reflns_theta_max         27.46
_reflns_number_total             9621
_reflns_number_gt                6728
_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    SHELXP-97
_computing_publication_material  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. To improve the parameters
chemical more reasonable, ultimately restrain instructions ISOR (o3' o10 c1) 
were applied in the refinement.PLATON/SQUEEZE was employed to calculate the diffraction contribution of the solvent molecules and, thereby, to produce a set of solvent-free diffraction intensities; structures were then refined again using the generated data.SQUEEZE routine indicated that 77 electrons of the some counterions were masked out.
;

_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)+(0.1590P)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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9621
_refine_ls_number_parameters     424
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0952
_refine_ls_R_factor_gt           0.0715
_refine_ls_wR_factor_ref         0.2436
_refine_ls_wR_factor_gt          0.2301
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.088
_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 0.740473(15) 0.82928(3) 0.53567(2) 0.03097(17) Uani 1 1 d . . .
Zn2 Zn 0.51025(5) 0.70113(6) 0.76106(12) 0.0436(4) Uani 0.50 1 d P . .
Zn3 Zn 0.58477(4) 0.81496(7) 0.79837(7) 0.0528(3) Uani 0.50 1 d P . .
Zn4 Zn 0.51353(4) 0.89549(6) 0.82074(6) 0.0460(3) Uani 0.50 1 d P . .
O1 O 0.5553(4) 0.2888(7) 0.3628(6) 0.074(3) Uani 0.60 1 d P . 1
O1' O 0.5760(7) 0.3050(10) 0.3643(8) 0.075(5) Uani 0.40 1 d P . 2
O2 O 0.5371(3) 0.1680(4) 0.4107(4) 0.0673(18) Uani 0.60 1 d P . 1
O2' O 0.5855(3) 0.1756(5) 0.4096(5) 0.056(2) Uani 0.40 1 d P . 2
O3 O 0.5812(2) 0.7499(3) 0.7038(4) 0.0588(14) Uani 0.70 1 d P A 1
O3' O 0.5605(6) 0.7554(12) 0.6697(10) 0.076(5) Uani 0.30 1 d PU A 2
O4 O 0.53906(13) 0.6346(2) 0.7067(2) 0.0575(9) Uani 1 1 d . . .
O5 O 0.69117(13) 0.7484(2) 0.5544(2) 0.0644(10) Uani 1 1 d . . .
O6 O 0.70541(12) 0.6304(2) 0.5022(2) 0.0571(9) Uani 1 1 d . . .
O7 O 0.71104(12) 0.2682(2) 0.88283(19) 0.0553(9) Uani 1 1 d . . .
O8 O 0.69525(13) 0.1503(2) 0.93461(19) 0.0564(9) Uani 1 1 d . . .
O9 O 0.5637(3) -0.0305(5) 0.8115(4) 0.072(2) Uani 0.55 1 d P . 1
O9' O 0.5900(4) -0.0604(5) 0.7805(5) 0.064(2) Uani 0.45 1 d P . 2
O10 O 0.5159(6) 0.0073(12) 0.7033(10) 0.065(4) Uani 0.25 1 d PU . 1
O10' O 0.5365(2) -0.0245(3) 0.6814(3) 0.0740(18) Uani 0.75 1 d P . 2
O11 O 0.5000 0.8200(3) 0.7500 0.089(2) Uani 1 2 d S . .
O12 O 0.73003(13) 0.9308(2) 0.5893(2) 0.0639(10) Uani 1 1 d . . .
O13 O 0.6587(4) 0.8057(9) 0.8213(9) 0.144(5) Uani 0.50 1 d P A .
C1 C 0.60086(16) 0.4046(3) 0.5704(3) 0.0450(10) Uani 1 1 d U . .
C2 C 0.60594(17) 0.3505(3) 0.6306(3) 0.0456(10) Uani 1 1 d . . .
H2 H 0.6133 0.3734 0.6774 0.055 Uiso 1 1 calc R . .
C3 C 0.60015(18) 0.2635(3) 0.6217(3) 0.0465(10) Uani 1 1 d . . .
C4 C 0.5867(2) 0.2305(3) 0.5502(3) 0.0696(17) Uani 1 1 d . . .
H4 H 0.5820 0.1725 0.5430 0.084 Uiso 1 1 calc R . .
C5 C 0.5803(3) 0.2835(4) 0.4905(3) 0.0755(19) Uani 1 1 d . . .
C6 C 0.5881(2) 0.3704(3) 0.5010(3) 0.0579(13) Uani 1 1 d . . .
H6 H 0.5848 0.4056 0.4608 0.070 Uiso 1 1 calc R . .
C7 C 0.60834(16) 0.4980(3) 0.5827(2) 0.0429(10) Uani 1 1 d . . .
C8 C 0.58642(16) 0.5415(3) 0.6263(3) 0.0439(10) Uani 1 1 d . A .
H8 H 0.5663 0.5126 0.6476 0.053 Uiso 1 1 calc R . .
C9 C 0.59377(17) 0.6281(3) 0.6389(3) 0.0471(11) Uani 1 1 d . . .
C10 C 0.62551(17) 0.6694(3) 0.6102(3) 0.0474(11) Uani 1 1 d . A .
H10 H 0.6314 0.7268 0.6197 0.057 Uiso 1 1 calc R . .
C11 C 0.64878(16) 0.6267(3) 0.5674(3) 0.0455(10) Uani 1 1 d . . .
C12 C 0.63937(16) 0.5406(3) 0.5527(3) 0.0446(10) Uani 1 1 d . A .
H12 H 0.6540 0.5119 0.5227 0.054 Uiso 1 1 calc R . .
C13 C 0.60944(17) 0.2066(3) 0.6870(2) 0.0450(10) Uani 1 1 d . . .
C14 C 0.64271(17) 0.2270(3) 0.7502(3) 0.0453(10) Uani 1 1 d . . .
H14 H 0.6596 0.2774 0.7529 0.054 Uiso 1 1 calc R . .
C15 C 0.65235(17) 0.1746(3) 0.8113(3) 0.0457(10) Uani 1 1 d . . .
C16 C 0.62730(18) 0.1002(3) 0.8073(3) 0.0605(14) Uani 1 1 d . . .
H16 H 0.6338 0.0642 0.8475 0.073 Uiso 1 1 calc R . .
C17 C 0.5927(2) 0.0791(3) 0.7439(3) 0.0703(18) Uani 1 1 d . . .
C18 C 0.5843(2) 0.1312(3) 0.6835(3) 0.0638(15) Uani 1 1 d . . .
H18 H 0.5616 0.1159 0.6401 0.077 Uiso 1 1 calc R . .
C19 C 0.5543(4) 0.2444(6) 0.4142(4) 0.055(2) Uani 0.60 1 d P . 1
C19' C 0.5845(5) 0.2539(9) 0.4185(7) 0.054(4) Uani 0.40 1 d P . 2
C20 C 0.56857(19) 0.6750(3) 0.6847(3) 0.0549(13) Uani 1 1 d . A .
C21 C 0.68485(16) 0.6727(3) 0.5388(3) 0.0445(10) Uani 1 1 d . A .
C22 C 0.68899(16) 0.2003(3) 0.8820(3) 0.0429(10) Uani 1 1 d . . .
C23 C 0.5566(5) 0.0076(9) 0.7512(8) 0.059(3) Uani 0.50 1 d P . 1
C23' C 0.5743(5) -0.0116(8) 0.7318(7) 0.051(3) Uani 0.50 1 d P . 2
C24 C 0.7582(4) 0.9580(9) 0.6366(8) 0.159(5) Uiso 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 O12 1.976(3) . ?
Zn1 O7 2.020(3) 4_656 ?
Zn1 O8 2.023(3) 6_565 ?
Zn1 O6 2.034(3) 7_666 ?
Zn1 O5 2.040(3) . ?
Zn1 Zn1 2.9820(10) 7_666 ?
Zn2 Zn2 0.625(2) 2_656 ?
Zn2 O4 1.850(4) . ?
Zn2 O11 1.902(5) . ?
Zn2 O1 2.012(12) 6_566 ?
Zn2 O4 2.027(4) 2_656 ?
Zn2 O1' 2.322(17) 6_566 ?
Zn2 C20 2.592(5) . ?
Zn2 Zn3 2.7580(18) . ?
Zn3 O9' 2.011(7) 1_565 ?
Zn3 O3 2.057(6) . ?
Zn3 O13 2.091(12) . ?
Zn3 O2' 2.129(9) 6_566 ?
Zn3 O1' 2.332(18) 6_566 ?
Zn3 O1 2.362(14) 6_566 ?
Zn3 O11 2.3879(14) . ?
Zn3 C19' 2.545(13) 6_566 ?
Zn3 Zn4 2.5896(17) . ?
Zn4 O11 1.759(4) . ?
Zn4 O10' 1.930(5) 2_666 ?
Zn4 O9 1.930(7) 1_565 ?
Zn4 O2 1.935(6) 6_566 ?
Zn4 O10 1.960(18) 2_666 ?
Zn4 Zn4 2.587(2) 2_656 ?
O1 C19 1.217(14) . ?
O1 Zn2 2.012(12) 6_565 ?
O1 Zn3 2.362(13) 6_565 ?
O1' C19' 1.28(2) . ?
O1' Zn2 2.322(17) 6_565 ?
O1' Zn3 2.332(18) 6_565 ?
O2 C19 1.301(11) . ?
O2 Zn4 1.935(6) 6_565 ?
O2' C19' 1.248(15) . ?
O2' Zn3 2.129(9) 6_565 ?
O3 C20 1.261(7) . ?
O3' C20 1.306(19) . ?
O4 C20 1.245(6) . ?
O4 Zn2 2.027(4) 2_656 ?
O5 C21 1.232(6) . ?
O6 C21 1.245(6) . ?
O6 Zn1 2.034(3) 7_666 ?
O7 C22 1.250(6) . ?
O7 Zn1 2.020(3) 4_646 ?
O8 C22 1.250(6) . ?
O8 Zn1 2.023(3) 6_566 ?
O9 C23 1.264(15) . ?
O9 Zn4 1.930(7) 1_545 ?
O9' C23' 1.192(15) . ?
O9' Zn3 2.011(7) 1_545 ?
O10 C23 1.27(2) . ?
O10 Zn4 1.959(18) 2_646 ?
O10' C23' 1.254(15) . ?
O10' Zn4 1.930(5) 2_646 ?
O11 Zn4 1.759(4) 2_656 ?
O11 Zn2 1.902(5) 2_656 ?
O11 Zn3 2.3879(14) 2_656 ?
O12 C24 1.116(13) . ?
C1 C6 1.380(7) . ?
C1 C2 1.407(6) . ?
C1 C7 1.499(6) . ?
C2 C3 1.388(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.407(7) . ?
C3 C13 1.498(6) . ?
C4 C5 1.383(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.396(8) . ?
C5 C19' 1.494(14) . ?
C5 C19 1.561(9) . ?
C6 H6 0.9300 . ?
C7 C8 1.377(6) . ?
C7 C12 1.387(6) . ?
C8 C9 1.393(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.378(6) . ?
C9 C20 1.499(6) . ?
C10 C11 1.386(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.399(7) . ?
C11 C21 1.514(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.350(6) . ?
C13 C18 1.392(7) . ?
C14 C15 1.393(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.376(6) . ?
C15 C22 1.514(6) . ?
C16 C17 1.375(7) . ?
C16 H16 0.9300 . ?
C17 C18 1.381(7) . ?
C17 C23' 1.523(13) . ?
C17 C23 1.581(14) . ?
C18 H18 0.9300 . ?
C19' Zn3 2.545(13) 6_565 ?

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
O12 Zn1 O7 99.68(16) . 4_656 ?
O12 Zn1 O8 102.06(15) . 6_565 ?
O7 Zn1 O8 158.23(15) 4_656 6_565 ?
O12 Zn1 O6 100.90(16) . 7_666 ?
O7 Zn1 O6 88.72(15) 4_656 7_666 ?
O8 Zn1 O6 88.33(16) 6_565 7_666 ?
O12 Zn1 O5 100.92(16) . . ?
O7 Zn1 O5 86.61(16) 4_656 . ?
O8 Zn1 O5 88.14(17) 6_565 . ?
O6 Zn1 O5 158.15(15) 7_666 . ?
O12 Zn1 Zn1 176.15(13) . 7_666 ?
O7 Zn1 Zn1 76.58(11) 4_656 7_666 ?
O8 Zn1 Zn1 81.66(10) 6_565 7_666 ?
O6 Zn1 Zn1 80.05(11) 7_666 7_666 ?
O5 Zn1 Zn1 78.10(11) . 7_666 ?
Zn2 Zn2 O4 97.4(4) 2_656 . ?
Zn2 Zn2 O11 80.54(4) 2_656 . ?
O4 Zn2 O11 125.52(17) . . ?
Zn2 Zn2 O1 151.9(6) 2_656 6_566 ?
O4 Zn2 O1 108.0(3) . 6_566 ?
O11 Zn2 O1 93.8(3) . 6_566 ?
Zn2 Zn2 O4 64.8(4) 2_656 2_656 ?
O4 Zn2 O4 111.3(2) . 2_656 ?
O11 Zn2 O4 116.17(14) . 2_656 ?
O1 Zn2 O4 94.1(4) 6_566 2_656 ?
Zn2 Zn2 O1' 165.6(7) 2_656 6_566 ?
O4 Zn2 O1' 93.0(3) . 6_566 ?
O11 Zn2 O1' 101.5(4) . 6_566 ?
O1 Zn2 O1' 15.2(4) 6_566 6_566 ?
O4 Zn2 O1' 102.0(5) 2_656 6_566 ?
Zn2 Zn2 C20 106.4(5) 2_656 . ?
O4 Zn2 C20 26.40(15) . . ?
O11 Zn2 C20 101.74(14) . . ?
O1 Zn2 C20 101.7(4) 6_566 . ?
O4 Zn2 C20 137.72(16) 2_656 . ?
O1' Zn2 C20 87.2(4) 6_566 . ?
Zn2 Zn2 Zn3 135.0(2) 2_656 . ?
O4 Zn2 Zn3 93.19(13) . . ?
O11 Zn2 Zn3 58.24(5) . . ?
O1 Zn2 Zn3 56.8(4) 6_566 . ?
O4 Zn2 Zn3 147.39(15) 2_656 . ?
O1' Zn2 Zn3 53.8(5) 6_566 . ?
C20 Zn2 Zn3 69.11(13) . . ?
O9' Zn3 O3 108.9(3) 1_565 . ?
O9' Zn3 O13 88.6(5) 1_565 . ?
O3 Zn3 O13 85.9(5) . . ?
O9' Zn3 O2' 97.1(4) 1_565 6_566 ?
O3 Zn3 O2' 154.0(3) . 6_566 ?
O13 Zn3 O2' 95.3(6) . 6_566 ?
O9' Zn3 O1' 155.9(5) 1_565 6_566 ?
O3 Zn3 O1' 95.0(4) . 6_566 ?
O13 Zn3 O1' 96.0(6) . 6_566 ?
O2' Zn3 O1' 59.0(4) 6_566 6_566 ?
O9' Zn3 O1 145.7(4) 1_565 6_566 ?
O3 Zn3 O1 100.5(3) . 6_566 ?
O13 Zn3 O1 111.1(5) . 6_566 ?
O2' Zn3 O1 54.8(4) 6_566 6_566 ?
O1' Zn3 O1 15.9(4) 6_566 6_566 ?
O9' Zn3 O11 91.4(3) 1_565 . ?
O3 Zn3 O11 84.2(2) . . ?
O13 Zn3 O11 169.6(5) . . ?
O2' Zn3 O11 95.0(3) 6_566 . ?
O1' Zn3 O11 88.2(5) 6_566 . ?
O1 Zn3 O11 74.0(3) 6_566 . ?
O9' Zn3 C19' 126.3(4) 1_565 6_566 ?
O3 Zn3 C19' 124.7(4) . 6_566 ?
O13 Zn3 C19' 93.5(5) . 6_566 ?
O2' Zn3 C19' 29.3(4) 6_566 6_566 ?
O1' Zn3 C19' 30.0(5) 6_566 6_566 ?
O1 Zn3 C19' 29.9(4) 6_566 6_566 ?
O11 Zn3 C19' 94.8(3) . 6_566 ?
O9' Zn3 Zn4 69.8(3) 1_565 . ?
O3 Zn3 Zn4 123.9(2) . . ?
O13 Zn3 Zn4 147.1(5) . . ?
O2' Zn3 Zn4 64.6(3) 6_566 . ?
O1' Zn3 Zn4 94.9(4) 6_566 . ?
O1 Zn3 Zn4 79.4(2) 6_566 . ?
O11 Zn3 Zn4 41.13(9) . . ?
C19' Zn3 Zn4 80.9(3) 6_566 . ?
O9' Zn3 Zn2 133.5(3) 1_565 . ?
O3 Zn3 Zn2 67.48(17) . . ?
O13 Zn3 Zn2 134.8(4) . . ?
O2' Zn3 Zn2 94.5(3) 6_566 . ?
O1' Zn3 Zn2 53.5(5) 6_566 . ?
O1 Zn3 Zn2 45.5(3) 6_566 . ?
O11 Zn3 Zn2 42.63(13) . . ?
C19' Zn3 Zn2 75.0(4) 6_566 . ?
Zn4 Zn3 Zn2 75.18(6) . . ?
O11 Zn4 O10' 115.45(18) . 2_666 ?
O11 Zn4 O9 110.2(3) . 1_565 ?
O10' Zn4 O9 101.6(4) 2_666 1_565 ?
O11 Zn4 O2 105.9(2) . 6_566 ?
O10' Zn4 O2 115.3(3) 2_666 6_566 ?
O9 Zn4 O2 108.2(3) 1_565 6_566 ?
O11 Zn4 O10 116.4(5) . 2_666 ?
O10' Zn4 O10 28.9(5) 2_666 2_666 ?
O9 Zn4 O10 74.3(6) 1_565 2_666 ?
O2 Zn4 O10 133.9(6) 6_566 2_666 ?
O11 Zn4 Zn4 42.65(13) . 2_656 ?
O10' Zn4 Zn4 88.94(18) 2_666 2_656 ?
O9 Zn4 Zn4 84.9(2) 1_565 2_656 ?
O2 Zn4 Zn4 148.20(19) 6_566 2_656 ?
O10 Zn4 Zn4 77.1(5) 2_666 2_656 ?
O11 Zn4 Zn3 63.27(6) . . ?
O10' Zn4 Zn3 165.0(2) 2_666 . ?
O9 Zn4 Zn3 66.8(3) 1_565 . ?
O2 Zn4 Zn3 78.4(2) 6_566 . ?
O10 Zn4 Zn3 136.5(5) 2_666 . ?
Zn4 Zn4 Zn3 80.83(6) 2_656 . ?
C19 O1 Zn2 131.5(8) . 6_565 ?
C19 O1 Zn3 97.1(9) . 6_565 ?
Zn2 O1 Zn3 77.7(4) 6_565 6_565 ?
C19' O1' Zn2 125.3(10) . 6_565 ?
C19' O1' Zn3 84.3(11) . 6_565 ?
Zn2 O1' Zn3 72.7(4) 6_565 6_565 ?
C19 O2 Zn4 123.9(6) . 6_565 ?
C19' O2' Zn3 94.2(9) . 6_565 ?
C20 O3 Zn3 131.0(5) . . ?
C20 O4 Zn2 112.2(3) . . ?
C20 O4 Zn2 117.9(3) . 2_656 ?
Zn2 O4 Zn2 17.81(8) . 2_656 ?
C21 O5 Zn1 129.0(3) . . ?
C21 O6 Zn1 126.3(3) . 7_666 ?
C22 O7 Zn1 131.6(3) . 4_646 ?
C22 O8 Zn1 124.7(3) . 6_566 ?
C23 O9 Zn4 116.6(8) . 1_545 ?
C23' O9' Zn3 137.2(8) . 1_545 ?
C23 O10 Zn4 115.4(13) . 2_646 ?
C23' O10' Zn4 128.1(7) . 2_646 ?
Zn4 O11 Zn4 94.7(3) . 2_656 ?
Zn4 O11 Zn2 138.27(15) . 2_656 ?
Zn4 O11 Zn2 126.17(12) 2_656 2_656 ?
Zn4 O11 Zn2 126.17(12) . . ?
Zn4 O11 Zn2 138.27(15) 2_656 . ?
Zn2 O11 Zn2 18.92(8) 2_656 . ?
Zn4 O11 Zn3 107.09(12) . 2_656 ?
Zn4 O11 Zn3 75.60(7) 2_656 2_656 ?
Zn2 O11 Zn3 79.12(11) 2_656 2_656 ?
Zn2 O11 Zn3 97.06(15) . 2_656 ?
Zn4 O11 Zn3 75.60(7) . . ?
Zn4 O11 Zn3 107.09(12) 2_656 . ?
Zn2 O11 Zn3 97.06(15) 2_656 . ?
Zn2 O11 Zn3 79.12(11) . . ?
Zn3 O11 Zn3 176.2(3) 2_656 . ?
C24 O12 Zn1 122.8(8) . . ?
C6 C1 C2 118.9(4) . . ?
C6 C1 C7 121.5(4) . . ?
C2 C1 C7 119.5(4) . . ?
C3 C2 C1 121.3(4) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
C2 C3 C4 118.3(4) . . ?
C2 C3 C13 120.3(4) . . ?
C4 C3 C13 121.4(4) . . ?
C5 C4 C3 120.7(5) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C4 C5 C6 119.9(5) . . ?
C4 C5 C19' 123.0(7) . . ?
C6 C5 C19' 112.7(7) . . ?
C4 C5 C19 116.3(6) . . ?
C6 C5 C19 122.5(5) . . ?
C19' C5 C19 33.4(5) . . ?
C1 C6 C5 120.7(5) . . ?
C1 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C8 C7 C12 119.4(4) . . ?
C8 C7 C1 120.9(4) . . ?
C12 C7 C1 119.7(4) . . ?
C7 C8 C9 121.2(4) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 H8 119.4 . . ?
C10 C9 C8 118.9(4) . . ?
C10 C9 C20 120.5(4) . . ?
C8 C9 C20 120.6(4) . . ?
C9 C10 C11 121.0(4) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C10 C11 C12 119.2(4) . . ?
C10 C11 C21 120.1(4) . . ?
C12 C11 C21 120.7(4) . . ?
C7 C12 C11 120.1(4) . . ?
C7 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C14 C13 C18 118.8(4) . . ?
C14 C13 C3 120.7(4) . . ?
C18 C13 C3 120.5(4) . . ?
C13 C14 C15 121.7(4) . . ?
C13 C14 H14 119.2 . . ?
C15 C14 H14 119.2 . . ?
C16 C15 C14 119.2(4) . . ?
C16 C15 C22 120.4(4) . . ?
C14 C15 C22 120.4(4) . . ?
C17 C16 C15 120.0(5) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 119.9(5) . . ?
C16 C17 C23' 119.9(7) . . ?
C18 C17 C23' 117.7(7) . . ?
C16 C17 C23 115.8(7) . . ?
C18 C17 C23 122.7(6) . . ?
C23' C17 C23 29.1(6) . . ?
C17 C18 C13 120.5(5) . . ?
C17 C18 H18 119.8 . . ?
C13 C18 H18 119.8 . . ?
O1 C19 O2 126.4(9) . . ?
O1 C19 C5 114.0(8) . . ?
O2 C19 C5 119.4(7) . . ?
O2' C19' O1' 121.4(13) . . ?
O2' C19' C5 116.5(12) . . ?
O1' C19' C5 120.1(13) . . ?
O2' C19' Zn3 56.5(7) . 6_565 ?
O1' C19' Zn3 65.7(10) . 6_565 ?
C5 C19' Zn3 171.8(9) . 6_565 ?
O4 C20 O3 124.0(5) . . ?
O4 C20 O3' 118.2(9) . . ?
O3 C20 O3' 34.1(7) . . ?
O4 C20 C9 117.2(4) . . ?
O3 C20 C9 118.6(5) . . ?
O3' C20 C9 116.1(9) . . ?
O4 C20 Zn2 41.4(2) . . ?
O3 C20 Zn2 82.9(3) . . ?
O3' C20 Zn2 82.1(8) . . ?
C9 C20 Zn2 158.5(3) . . ?
O5 C21 O6 126.3(4) . . ?
O5 C21 C11 116.7(4) . . ?
O6 C21 C11 117.0(4) . . ?
O7 C22 O8 125.3(4) . . ?
O7 C22 C15 118.1(4) . . ?
O8 C22 C15 116.6(4) . . ?
O9 C23 O10 121.5(15) . . ?
O9 C23 C17 119.1(10) . . ?
O10 C23 C17 116.8(12) . . ?
O9' C23' O10' 123.2(11) . . ?
O9' C23' C17 116.8(11) . . ?
O10' C23' C17 117.6(10) . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        27.46
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         2.865
_refine_diff_density_min         -1.184
_refine_diff_density_rms         0.114

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
1 0.002 -0.024 -0.005 4461.0 77.7

_database_code_depnum_ccdc_archive 'CCDC 1000073'
