# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1063009'
_audit_update_record             
;
2015-05-04 deposited with the CCDC.
2015-07-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          'not measured'
_chemical_formula_moiety         '2(C60 H36 O13 Zn4), O'
_chemical_formula_sum            'C120 H72 O27 Zn8'
_chemical_formula_weight         2468.90

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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Trigonal
_symmetry_space_group_name_H-M   R3c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, z+1/2'
'-x+y, y, z+1/2'
'x, x-y, z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'-y+2/3, -x+1/3, z+5/6'
'-x+y+2/3, y+1/3, z+5/6'
'x+2/3, x-y+1/3, z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-y+1/3, -x+2/3, z+7/6'
'-x+y+1/3, y+2/3, z+7/6'
'x+1/3, x-y+2/3, z+7/6'

_cell_length_a                   23.452(4)
_cell_length_b                   23.452(4)
_cell_length_c                   79.27(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     37754(18)
_cell_formula_units_Z            6
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9975
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      23.30

_exptl_crystal_description       Block
_exptl_crystal_colour            Courless
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.651
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7488
_exptl_absorpt_coefficient_mu    0.782
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.768
_exptl_absorpt_correction_T_max  0.822
_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         '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            73788
_diffrn_reflns_av_R_equivalents  0.0611
_diffrn_reflns_av_sigmaI/netI    0.0557
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -83
_diffrn_reflns_limit_l_max       92
_diffrn_reflns_theta_min         1.13
_diffrn_reflns_theta_max         24.63
_reflns_number_total             14203
_reflns_number_gt                8579
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0420P)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    constr
_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   0.00
_refine_ls_number_reflns         13690
_refine_ls_number_parameters     466
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_gt           0.0384
_refine_ls_wR_factor_ref         0.0840
_refine_ls_wR_factor_gt          0.0779
_refine_ls_goodness_of_fit_ref   0.860
_refine_ls_restrained_S_all      0.860
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1316(3) 0.1236(4) 0.18000(10) 0.177(4) Uani 1 1 d . . .
C2 C 0.1893(2) 0.1770(2) 0.19070(7) 0.125(2) Uani 1 1 d . . .
C3 C 0.2465(3) 0.2180(3) 0.18463(7) 0.141(2) Uani 1 1 d . . .
H3 H 0.2536 0.2150 0.1732 0.170 Uiso 1 1 calc R . .
C4 C 0.2962(2) 0.2642(3) 0.19359(8) 0.190(4) Uani 1 1 d . . .
H4 H 0.3355 0.2917 0.1880 0.228 Uiso 1 1 calc R . .
C5 C 0.2930(2) 0.2732(3) 0.21017(7) 0.138(2) Uani 1 1 d . . .
C6 C 0.2333(3) 0.2249(3) 0.21814(7) 0.146(2) Uani 1 1 d . . .
H6 H 0.2281 0.2239 0.2298 0.176 Uiso 1 1 calc R . .
C7 C 0.1832(3) 0.1793(2) 0.20767(7) 0.149(2) Uani 1 1 d . . .
H7 H 0.1436 0.1488 0.2126 0.179 Uiso 1 1 calc R . .
C8 C 0.3464(3) 0.3207(3) 0.22053(7) 0.152(3) Uani 1 1 d . . .
C9 C 0.4111(3) 0.3361(4) 0.21752(10) 0.268(6) Uani 1 1 d . . .
H9 H 0.4201 0.3101 0.2103 0.322 Uiso 1 1 calc R . .
C10 C 0.4582(3) 0.3866(4) 0.22480(11) 0.274(6) Uani 1 1 d . . .
H10 H 0.5007 0.3979 0.2216 0.328 Uiso 1 1 calc R . .
C11 C 0.4526(3) 0.4279(5) 0.23745(10) 0.295(7) Uani 1 1 d . . .
H11 H 0.4888 0.4656 0.2417 0.354 Uiso 1 1 calc R . .
C12 C 0.3876(2) 0.4064(3) 0.24282(8) 0.176(3) Uani 1 1 d . . .
C13 C 0.3355(2) 0.3553(2) 0.23356(6) 0.126(2) Uani 1 1 d . . .
H13 H 0.2924 0.3440 0.2362 0.151 Uiso 1 1 calc R . .
C14 C 0.3757(2) 0.4459(3) 0.25601(8) 0.144(2) Uani 1 1 d . . .
C15 C 0.4221(3) 0.5068(3) 0.25919(11) 0.245(5) Uani 1 1 d . . .
H15 H 0.4596 0.5270 0.2525 0.294 Uiso 1 1 calc R . .
C16 C 0.4150(3) 0.5395(3) 0.27206(9) 0.233(5) Uani 1 1 d . . .
H16 H 0.4495 0.5812 0.2748 0.280 Uiso 1 1 calc R . .
C17 C 0.3560(2) 0.5123(3) 0.28179(7) 0.127(2) Uani 1 1 d . . .
C18 C 0.3086(2) 0.4476(2) 0.27951(6) 0.0983(15) Uani 1 1 d . . .
H18 H 0.2704 0.4272 0.2860 0.118 Uiso 1 1 calc R . .
C19 C 0.3220(2) 0.4145(2) 0.26680(7) 0.1229(19) Uani 1 1 d . . .
H19 H 0.2937 0.3695 0.2655 0.148 Uiso 1 1 calc R . .
C20 C 0.1108(2) -0.0135(2) 0.12833(5) 0.0790(12) Uani 1 1 d . . .
C21 C 0.53905(17) 0.31353(19) 0.18857(5) 0.0621(10) Uani 1 1 d . . .
C22 C 0.48913(18) 0.30522(18) 0.17589(5) 0.0697(11) Uani 1 1 d . . .
C23 C 0.4477(2) 0.24578(19) 0.16883(6) 0.1007(16) Uani 1 1 d . . .
H23 H 0.4509 0.2096 0.1724 0.121 Uiso 1 1 calc R . .
C24 C 0.4009(2) 0.23566(19) 0.15665(6) 0.1037(16) Uani 1 1 d . . .
H24 H 0.3756 0.1943 0.1518 0.124 Uiso 1 1 calc R . .
C25 C 0.39228(17) 0.28716(17) 0.15174(5) 0.0673(10) Uani 1 1 d . . .
C26 C 0.42875(18) 0.34539(18) 0.15968(5) 0.0782(12) Uani 1 1 d . . .
H26 H 0.4211 0.3799 0.1575 0.094 Uiso 1 1 calc R . .
C27 C 0.47734(16) 0.35454(16) 0.17106(5) 0.0706(11) Uani 1 1 d . . .
H27 H 0.5033 0.3962 0.1757 0.085 Uiso 1 1 calc R . .
C28 C 0.34151(18) 0.27625(16) 0.13889(5) 0.0681(11) Uani 1 1 d . . .
C29 C 0.28751(18) 0.21447(19) 0.13590(5) 0.0882(13) Uani 1 1 d . . .
H29 H 0.2809 0.1788 0.1425 0.106 Uiso 1 1 calc R . .
C30 C 0.24319(18) 0.20574(18) 0.12311(6) 0.0934(15) Uani 1 1 d . . .
H30 H 0.2070 0.1641 0.1214 0.112 Uiso 1 1 calc R . .
C31 C 0.25126(18) 0.25681(19) 0.11295(5) 0.0879(13) Uani 1 1 d . . .
H31 H 0.2226 0.2487 0.1040 0.105 Uiso 1 1 calc R . .
C32 C 0.30206(17) 0.32041(17) 0.11606(5) 0.0718(11) Uani 1 1 d . . .
C33 C 0.34655(16) 0.32929(17) 0.12920(5) 0.0676(10) Uani 1 1 d . . .
H33 H 0.3805 0.3717 0.1316 0.081 Uiso 1 1 calc R . .
C34 C 0.30875(18) 0.3766(2) 0.10572(6) 0.0887(14) Uani 1 1 d . . .
C35 C 0.29352(19) 0.3695(2) 0.08861(6) 0.0904(13) Uani 1 1 d . . .
H35 H 0.2830 0.3303 0.0831 0.108 Uiso 1 1 calc R . .
C36 C 0.2940(2) 0.4193(2) 0.07992(6) 0.0993(16) Uani 1 1 d . . .
H36 H 0.2809 0.4125 0.0687 0.119 Uiso 1 1 calc R . .
C37 C 0.3130(2) 0.4794(2) 0.08703(6) 0.0940(15) Uani 1 1 d . . .
C38 C 0.3307(2) 0.4901(2) 0.10457(6) 0.1062(16) Uani 1 1 d . . .
H38 H 0.3416 0.5298 0.1098 0.127 Uiso 1 1 calc R . .
C39 C 0.3311(2) 0.4387(2) 0.11351(6) 0.0996(15) Uani 1 1 d . . .
H39 H 0.3460 0.4453 0.1246 0.120 Uiso 1 1 calc R . .
C40 C 0.5529(3) 0.2012(2) 0.24419(7) 0.0992(17) Uani 1 1 d . . .
O1 O 0.14249(13) 0.13046(14) 0.16362(5) 0.0976(10) Uani 1 1 d . . .
O2 O 0.0800(2) 0.0856(2) 0.18651(6) 0.202(3) Uani 1 1 d . . .
O3 O 0.13348(12) 0.04127(13) 0.13449(3) 0.0774(8) Uani 1 1 d . . .
O4 O 0.06305(14) 0.11645(18) 0.13048(4) 0.1339(15) Uani 1 1 d . . .
O5 O 0.0000 0.0000 0.15756(5) 0.0635(10) Uani 1 3 d S . .
O6 O 0.57342(11) 0.37173(13) 0.19486(4) 0.0803(8) Uani 1 1 d . . .
O7 O 0.54074(15) 0.26420(14) 0.19308(4) 0.1112(11) Uani 1 1 d . . .
O8 O 0.59134(15) 0.25621(16) 0.25182(5) 0.1132(12) Uani 1 1 d . . .
O9 O 0.63981(17) 0.44767(17) 0.22786(5) 0.1312(15) Uani 1 1 d . . .
O10 O 0.6667 0.3333 0.21723(5) 0.0435(8) Uani 1 3 d S . .
O11 O 0.0000 0.0000 0.2268(3) 0.454(13) Uani 1 3 d S . .
Zn1 Zn 0.082577(19) 0.07007(2) 0.148300(5) 0.06290(19) Uani 1 1 d . . .
Zn2 Zn 0.653563(18) 0.404387(19) 0.209095(4) 0.05713(17) Uani 1 1 d . . .
Zn3 Zn 0.0000 0.0000 0.182394(11) 0.0883(3) Uani 1 3 d S . .
Zn4 Zn 0.6667 0.3333 0.241888(9) 0.0542(2) Uani 1 3 d S . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O2 1.202(7) . ?
C1 O1 1.317(8) . ?
C1 C2 1.557(7) . ?
C2 C3 1.291(6) . ?
C2 C7 1.357(6) . ?
C3 C4 1.331(6) . ?
C4 C5 1.340(7) . ?
C5 C6 1.435(7) . ?
C5 C8 1.445(6) . ?
C6 C7 1.398(6) . ?
C8 C9 1.395(6) . ?
C8 C13 1.413(6) . ?
C9 C10 1.284(7) . ?
C10 C11 1.445(7) . ?
C11 C12 1.411(7) . ?
C12 C13 1.415(5) . ?
C12 C14 1.512(6) . ?
C14 C15 1.316(6) . ?
C14 C19 1.391(6) . ?
C15 C16 1.336(7) . ?
C16 C17 1.426(6) . ?
C17 C18 1.374(6) . ?
C17 C20 1.549(5) 16_554 ?
C18 C19 1.399(6) . ?
C20 O3 1.220(4) . ?
C20 O4 1.276(5) 3 ?
C20 C17 1.549(5) 10_554 ?
C21 O7 1.230(4) . ?
C21 O6 1.289(4) . ?
C21 C22 1.480(5) . ?
C22 C23 1.359(5) . ?
C22 C27 1.372(4) . ?
C23 C24 1.390(5) . ?
C24 C25 1.377(4) . ?
C25 C26 1.351(5) . ?
C25 C28 1.488(4) . ?
C26 C27 1.383(4) . ?
C28 C29 1.387(5) . ?
C28 C33 1.416(4) . ?
C29 C30 1.392(5) . ?
C30 C31 1.376(5) . ?
C31 C32 1.388(4) . ?
C32 C33 1.414(4) . ?
C32 C34 1.491(5) . ?
C34 C35 1.391(6) . ?
C34 C39 1.419(6) . ?
C35 C36 1.353(5) . ?
C36 C37 1.369(6) . ?
C37 C38 1.437(6) . ?
C37 C40 1.476(5) 11_554 ?
C38 C39 1.403(5) . ?
C40 O8 1.296(6) . ?
C40 O9 1.311(6) 2_655 ?
C40 C37 1.476(6) 17_544 ?
O1 Zn1 1.861(3) . ?
O2 Zn3 1.972(4) . ?
O3 Zn1 1.971(3) . ?
O4 C20 1.276(5) 2 ?
O4 Zn1 1.972(3) . ?
O5 Zn1 1.9510(16) 2 ?
O5 Zn1 1.9511(16) . ?
O5 Zn1 1.9513(16) 3 ?
O5 Zn3 1.969(4) . ?
O6 Zn2 1.988(2) . ?
O7 Zn2 1.961(2) 2_655 ?
O8 Zn4 1.954(3) . ?
O9 C40 1.311(6) 3_665 ?
O9 Zn2 1.917(3) . ?
O10 Zn2 1.9490(13) 3_665 ?
O10 Zn2 1.9490(13) . ?
O10 Zn2 1.9491(13) 2_655 ?
O10 Zn4 1.955(4) . ?
Zn1 Zn1 3.1312(9) 2 ?
Zn1 Zn1 3.1314(9) 3 ?
Zn2 O7 1.961(2) 3_665 ?
Zn3 O2 1.972(4) 3 ?
Zn3 O2 1.972(4) 2 ?
Zn4 O8 1.954(3) 3_665 ?
Zn4 O8 1.954(3) 2_655 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 C1 O1 125.1(6) . . ?
O2 C1 C2 120.7(6) . . ?
O1 C1 C2 113.6(6) . . ?
C3 C2 C7 115.5(4) . . ?
C3 C2 C1 123.9(5) . . ?
C7 C2 C1 120.4(5) . . ?
C2 C3 C4 124.7(5) . . ?
C3 C4 C5 123.8(5) . . ?
C4 C5 C6 114.7(4) . . ?
C4 C5 C8 125.7(5) . . ?
C6 C5 C8 119.1(5) . . ?
C7 C6 C5 117.2(5) . . ?
C2 C7 C6 123.7(5) . . ?
C9 C8 C13 117.6(4) . . ?
C9 C8 C5 120.9(5) . . ?
C13 C8 C5 121.5(5) . . ?
C10 C9 C8 118.9(6) . . ?
C9 C10 C11 127.4(6) . . ?
C12 C11 C10 114.4(5) . . ?
C11 C12 C13 117.9(4) . . ?
C11 C12 C14 119.0(4) . . ?
C13 C12 C14 122.2(4) . . ?
C8 C13 C12 122.6(4) . . ?
C15 C14 C19 119.7(5) . . ?
C15 C14 C12 119.5(5) . . ?
C19 C14 C12 119.7(5) . . ?
C14 C15 C16 119.8(6) . . ?
C15 C16 C17 121.9(5) . . ?
C18 C17 C16 119.4(4) . . ?
C18 C17 C20 121.0(4) . 16_554 ?
C16 C17 C20 119.6(5) . 16_554 ?
C17 C18 C19 115.2(4) . . ?
C14 C19 C18 123.0(4) . . ?
O3 C20 O4 127.6(4) . 3 ?
O3 C20 C17 116.5(4) . 10_554 ?
O4 C20 C17 115.6(4) 3 10_554 ?
O7 C21 O6 125.9(3) . . ?
O7 C21 C22 118.0(3) . . ?
O6 C21 C22 115.9(3) . . ?
C23 C22 C27 114.1(3) . . ?
C23 C22 C21 121.8(3) . . ?
C27 C22 C21 124.0(3) . . ?
C22 C23 C24 124.0(3) . . ?
C25 C24 C23 119.8(4) . . ?
C26 C25 C24 117.3(3) . . ?
C26 C25 C28 122.7(3) . . ?
C24 C25 C28 119.9(3) . . ?
C25 C26 C27 121.1(3) . . ?
C22 C27 C26 123.3(3) . . ?
C29 C28 C33 117.2(3) . . ?
C29 C28 C25 122.0(3) . . ?
C33 C28 C25 120.8(3) . . ?
C28 C29 C30 120.2(3) . . ?
C31 C30 C29 122.1(3) . . ?
C30 C31 C32 120.1(4) . . ?
C31 C32 C33 117.6(3) . . ?
C31 C32 C34 120.4(3) . . ?
C33 C32 C34 122.1(3) . . ?
C32 C33 C28 122.6(3) . . ?
C35 C34 C39 119.2(4) . . ?
C35 C34 C32 121.5(4) . . ?
C39 C34 C32 119.3(4) . . ?
C36 C35 C34 120.2(4) . . ?
C35 C36 C37 122.5(4) . . ?
C36 C37 C38 119.6(4) . . ?
C36 C37 C40 122.9(5) . 11_554 ?
C38 C37 C40 117.5(5) . 11_554 ?
C39 C38 C37 117.7(4) . . ?
C38 C39 C34 120.3(4) . . ?
O8 C40 O9 124.6(4) . 2_655 ?
O8 C40 C37 119.8(5) . 17_544 ?
O9 C40 C37 115.2(5) 2_655 17_544 ?
C1 O1 Zn1 121.6(3) . . ?
C1 O2 Zn3 140.9(4) . . ?
C20 O3 Zn1 124.3(2) . . ?
C20 O4 Zn1 130.9(3) 2 . ?
Zn1 O5 Zn1 106.73(12) 2 . ?
Zn1 O5 Zn1 106.72(12) 2 3 ?
Zn1 O5 Zn1 106.73(12) . 3 ?
Zn1 O5 Zn3 112.10(11) 2 . ?
Zn1 O5 Zn3 112.09(11) . . ?
Zn1 O5 Zn3 112.10(11) 3 . ?
C21 O6 Zn2 126.7(2) . . ?
C21 O7 Zn2 133.6(3) . 2_655 ?
C40 O8 Zn4 126.2(3) . . ?
C40 O9 Zn2 134.0(3) 3_665 . ?
Zn2 O10 Zn2 109.63(10) 3_665 . ?
Zn2 O10 Zn2 109.63(10) 3_665 2_655 ?
Zn2 O10 Zn2 109.63(10) . 2_655 ?
Zn2 O10 Zn4 109.31(10) 3_665 . ?
Zn2 O10 Zn4 109.32(10) . . ?
Zn2 O10 Zn4 109.31(10) 2_655 . ?
O1 Zn1 O5 116.69(16) . . ?
O1 Zn1 O3 105.49(12) . . ?
O5 Zn1 O3 115.87(9) . . ?
O1 Zn1 O4 110.06(16) . . ?
O5 Zn1 O4 109.13(11) . . ?
O3 Zn1 O4 97.97(14) . . ?
O1 Zn1 Zn1 126.40(10) . 2 ?
O5 Zn1 Zn1 36.64(6) . 2 ?
O3 Zn1 Zn1 127.58(8) . 2 ?
O4 Zn1 Zn1 72.96(8) . 2 ?
O1 Zn1 Zn1 134.83(11) . 3 ?
O5 Zn1 Zn1 36.64(6) . 3 ?
O3 Zn1 Zn1 79.35(8) . 3 ?
O4 Zn1 Zn1 113.68(11) . 3 ?
Zn1 Zn1 Zn1 60.0 2 3 ?
O9 Zn2 O10 109.65(16) . . ?
O9 Zn2 O7 117.50(17) . 3_665 ?
O10 Zn2 O7 109.74(11) . 3_665 ?
O9 Zn2 O6 105.52(12) . . ?
O10 Zn2 O6 112.41(9) . . ?
O7 Zn2 O6 101.78(13) 3_665 . ?
O5 Zn3 O2 99.51(14) . 3 ?
O5 Zn3 O2 99.52(14) . . ?
O2 Zn3 O2 117.33(8) 3 . ?
O5 Zn3 O2 99.51(14) . 2 ?
O2 Zn3 O2 117.32(8) 3 2 ?
O2 Zn3 O2 117.32(8) . 2 ?
O8 Zn4 O8 104.86(14) 3_665 . ?
O8 Zn4 O8 104.86(14) 3_665 2_655 ?
O8 Zn4 O8 104.85(14) . 2_655 ?
O8 Zn4 O10 113.77(12) 3_665 . ?
O8 Zn4 O10 113.77(12) . . ?
O8 Zn4 O10 113.76(12) 2_655 . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        24.63
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.373
_refine_diff_density_min         -0.284
_refine_diff_density_rms         0.030
# 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 -0.029 -0.027 -0.009 25660 7422 ' '
_platon_squeeze_details          
;
;

