# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Zn-PDA2
_database_code_depnum_ccdc_archive 'CCDC 1527602'
_audit_update_record             
;
2017-01-16 deposited with the CCDC.
2017-03-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        Zn-PDA2
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C72 H60 N6 O20 Zn4'
_chemical_formula_weight         1590.74

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   'P2(1)/n  '

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

_cell_length_a                   14.7811(5)
_cell_length_b                   38.2896(13)
_cell_length_c                   16.6609(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.001(2)
_cell_angle_gamma                90.00
_cell_volume                     9406.5(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    66401
_cell_measurement_theta_min      0.990328
_cell_measurement_theta_max      27.9867

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.123
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3256
_exptl_absorpt_coefficient_mu    1.066
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.7764
_exptl_absorpt_correction_T_max  0.7993
_exptl_absorpt_process_details   ?

_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 ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            124736
_diffrn_reflns_av_R_equivalents  0.0880
_diffrn_reflns_av_sigmaI/netI    0.0653
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.34
_diffrn_reflns_theta_max         25.00
_reflns_number_total             16565
_reflns_number_gt                12205
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_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)+(0.1352P)²+32.3960P] 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         16565
_refine_ls_number_parameters     912
_refine_ls_number_restraints     44
_refine_ls_R_factor_all          0.0967
_refine_ls_R_factor_gt           0.0733
_refine_ls_wR_factor_ref         0.2288
_refine_ls_wR_factor_gt          0.2149
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_restrained_S_all      0.968
_refine_ls_shift/su_max          0.055
_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
Zn1 Zn -0.13992(4) 0.362315(13) 0.71501(3) 0.03068(13) Uani 1 1 d . . .
Zn2 Zn 0.02888(4) 0.385973(14) 0.60628(3) 0.03509(14) Uani 1 1 d . . .
Zn3 Zn -0.11998(4) 0.329715(14) 0.54386(3) 0.03086(13) Uani 1 1 d . . .
Zn4 Zn 0.01733(4) 0.310118(14) 0.68652(3) 0.03209(13) Uani 1 1 d . . .
O20 O -0.0548(2) 0.34764(8) 0.63929(17) 0.0321(7) Uani 1 1 d . . .
O6 O 0.2340(2) 0.14767(10) 1.1761(2) 0.0486(10) Uani 1 1 d . . .
O12 O 0.1219(3) 0.59143(9) 0.2398(2) 0.0463(9) Uani 1 1 d . . .
O4 O 0.1341(2) 0.32367(9) 0.7365(2) 0.0481(10) Uani 1 1 d . . .
O11 O 0.0393(3) 0.57361(9) 0.3394(2) 0.0499(10) Uani 1 1 d . . .
O8 O -0.1331(3) 0.33193(9) 0.8115(2) 0.0483(10) Uani 1 1 d . . .
O10 O -0.1077(3) 0.34852(10) 0.4382(2) 0.0494(10) Uani 1 1 d . A .
O2 O 0.5310(2) 0.23084(9) 1.1179(2) 0.0440(9) Uani 1 1 d . . .
O3 O 0.1241(3) 0.38014(9) 0.7062(2) 0.0508(10) Uani 1 1 d . A .
O9 O -0.0558(3) 0.39711(9) 0.4973(2) 0.0513(10) Uani 1 1 d . A .
O7 O -0.0376(3) 0.28917(9) 0.7813(2) 0.0472(9) Uani 1 1 d . . .
O1 O 0.4090(2) 0.22077(9) 1.0336(2) 0.0428(9) Uani 1 1 d . . .
C2 C 0.4213(3) 0.28579(13) 0.9642(3) 0.0370(12) Uani 1 1 d . A .
H2A H 0.3713 0.2719 0.9495 0.044 Uiso 1 1 calc R . .
O5 O 0.2497(2) 0.17352(10) 1.0571(2) 0.0453(9) Uani 1 1 d . . .
C35 C -0.1649(3) 0.25436(14) 1.2004(3) 0.0396(12) Uani 1 1 d . . .
C11 C 0.2901(3) 0.33359(12) 0.8328(3) 0.0351(11) Uani 1 1 d . A .
H11A H 0.2601 0.3124 0.8376 0.042 Uiso 1 1 calc R . .
C13 C 0.4754(3) 0.23918(13) 1.0600(3) 0.0363(12) Uani 1 1 d . A .
C46 C -0.0146(4) 0.41783(14) 0.2063(3) 0.0476(14) Uani 1 1 d . . .
C32 C -0.0486(3) 0.24861(14) 1.0136(3) 0.0396(12) Uani 1 1 d . . .
N2 N -0.1141(3) 0.24468(13) 1.1337(2) 0.0486(12) Uani 1 1 d . . .
C30 C -0.0996(3) 0.28802(14) 0.9085(3) 0.0392(12) Uani 1 1 d . . .
C51 C 0.0345(4) 0.50590(13) 0.2818(3) 0.0427(13) Uani 1 1 d . . .
H51A H 0.0243 0.5088 0.3359 0.051 Uiso 1 1 calc R . .
C31 C -0.0404(3) 0.26178(13) 0.9375(3) 0.0396(12) Uani 1 1 d . A .
H31A H 0.0041 0.2533 0.9058 0.047 Uiso 1 1 calc R . .
C7 C 0.4193(4) 0.37146(14) 0.8655(3) 0.0476(14) Uani 1 1 d . A .
C48 C 0.0627(4) 0.49730(14) 0.1167(3) 0.0504(15) Uani 1 1 d . . .
H48A H 0.0718 0.4946 0.0624 0.060 Uiso 1 1 calc R . .
C12 C 0.3741(3) 0.33922(13) 0.8739(3) 0.0365(12) Uani 1 1 d . A .
C10 C 0.2518(4) 0.35997(14) 0.7846(3) 0.0414(13) Uani 1 1 d . . .
C42 C -0.0302(4) 0.42795(13) 0.3480(3) 0.0418(13) Uani 1 1 d . . .
H42A H -0.0264 0.4426 0.3926 0.050 Uiso 1 1 calc R . .
C21 C 0.0021(3) 0.22324(14) 1.0640(3) 0.0413(13) Uani 1 1 d . . .
C27 C -0.1180(3) 0.26153(14) 1.0591(3) 0.0426(13) Uani 1 1 d . A .
C26 C -0.0410(3) 0.22166(15) 1.1377(3) 0.0462(14) Uani 1 1 d . . .
C8 C 0.3822(4) 0.39731(15) 0.8171(4) 0.0593(17) Uani 1 1 d . . .
H8A H 0.4130 0.4182 0.8109 0.071 Uiso 1 1 calc R A .
C50 C 0.0633(4) 0.53357(12) 0.2366(3) 0.0396(12) Uani 1 1 d . . .
C23 C 0.1156(3) 0.18375(14) 1.1208(3) 0.0421(13) Uani 1 1 d . . .
C15 C 0.5682(4) 0.39743(15) 0.9151(4) 0.0552(16) Uani 1 1 d . A .
C22 C 0.0800(3) 0.20404(14) 1.0566(3) 0.0415(13) Uani 1 1 d . . .
H22A H 0.1089 0.2046 1.0088 0.050 Uiso 1 1 calc R . .
C41 C -0.0093(4) 0.44027(13) 0.2728(3) 0.0444(13) Uani 1 1 d . . .
N1 N 0.5005(3) 0.37024(12) 0.9111(3) 0.0546(13) Uani 1 1 d . . .
N3 N 0.0128(4) 0.43579(11) 0.1393(2) 0.0508(13) Uani 1 1 d . . .
C1 C 0.4303(3) 0.31832(13) 0.9296(3) 0.0372(12) Uani 1 1 d . . .
C6 C 0.5094(4) 0.33841(14) 0.9512(3) 0.0456(14) Uani 1 1 d . A .
C5 C 0.5757(4) 0.32628(15) 1.0073(4) 0.0566(16) Uani 1 1 d . . .
H5A H 0.6275 0.3394 1.0205 0.068 Uiso 1 1 calc R A .
C29 C -0.1656(4) 0.30063(15) 0.9565(3) 0.0509(15) Uani 1 1 d . A .
H29A H -0.2037 0.3184 0.9366 0.061 Uiso 1 1 calc R . .
C52 C 0.0213(4) 0.47366(13) 0.2446(3) 0.0423(13) Uani 1 1 d . . .
C28 C -0.1767(4) 0.28792(15) 1.0316(3) 0.0528(15) Uani 1 1 d . . .
H28A H -0.2213 0.2965 1.0630 0.063 Uiso 1 1 calc R A .
C44 C -0.0635(4) 0.37149(15) 0.2871(3) 0.0549(16) Uani 1 1 d . . .
H44A H -0.0833 0.3486 0.2927 0.066 Uiso 1 1 calc R . .
C25 C -0.0087(4) 0.20049(17) 1.2016(3) 0.0598(17) Uani 1 1 d . . .
H25A H -0.0387 0.1988 1.2487 0.072 Uiso 1 1 calc R . .
C40 C -0.2569(3) 0.24817(15) 1.1972(3) 0.0436(13) Uani 1 1 d . . .
H40A H -0.2853 0.2375 1.1522 0.052 Uiso 1 1 calc R . .
C4 C 0.5632(4) 0.29457(15) 1.0428(3) 0.0498(15) Uani 1 1 d . A .
H4A H 0.6061 0.2866 1.0821 0.060 Uiso 1 1 calc R . .
C24 C 0.0701(3) 0.18217(16) 1.1912(3) 0.0518(15) Uani 1 1 d . . .
H24A H 0.0938 0.1681 1.2331 0.062 Uiso 1 1 calc R . .
C45 C -0.0415(5) 0.38274(14) 0.2126(3) 0.0602(18) Uani 1 1 d . . .
H45A H -0.0443 0.3679 0.1684 0.072 Uiso 1 1 calc R . .
C47 C 0.0351(4) 0.46956(14) 0.1621(3) 0.0458(14) Uani 1 1 d . . .
C3 C 0.4880(3) 0.27397(13) 1.0215(3) 0.0399(12) Uani 1 1 d . . .
C55 C 0.0247(5) 0.41985(14) 0.0627(3) 0.0522(16) Uani 1 1 d . . .
C43 C -0.0570(4) 0.39335(14) 0.3552(3) 0.0479(14) Uani 1 1 d . A .
C54 C 0.0747(4) 0.56891(12) 0.2756(3) 0.0375(12) Uani 1 1 d . . .
C9 C 0.2983(4) 0.39187(14) 0.7776(3) 0.0521(15) Uani 1 1 d . A .
H9A H 0.2718 0.4096 0.7458 0.063 Uiso 1 1 calc R . .
C14 C 0.1628(3) 0.35478(14) 0.7389(3) 0.0389(12) Uani 1 1 d . A .
C60 C -0.0453(5) 0.40285(15) 0.0223(3) 0.0605(18) Uani 1 1 d . . .
H60A H -0.1010 0.4021 0.0450 0.073 Uiso 1 1 calc R . .
C33 C 0.2063(3) 0.16699(13) 1.1172(3) 0.0412(13) Uani 1 1 d . . .
C49 C 0.0761(4) 0.52905(14) 0.1545(3) 0.0454(14) Uani 1 1 d . . .
H49A H 0.0942 0.5481 0.1248 0.054 Uiso 1 1 calc R . .
C34 C -0.0885(3) 0.30431(13) 0.8276(3) 0.0378(12) Uani 1 1 d . A .
C39 C -0.3069(4) 0.25769(16) 1.2604(4) 0.0562(16) Uani 1 1 d . . .
H39A H -0.3694 0.2542 1.2576 0.067 Uiso 1 1 calc R . .
C59 C -0.0374(6) 0.38653(17) -0.0514(4) 0.074(2) Uani 1 1 d . . .
H59A H -0.0859 0.3750 -0.0782 0.088 Uiso 1 1 calc R . .
C53 C -0.0735(4) 0.37896(13) 0.4359(3) 0.0404(13) Uani 1 1 d . . .
C36 C -0.1209(4) 0.26956(16) 1.2677(3) 0.0550(16) Uani 1 1 d . . .
H36A H -0.0588 0.2736 1.2705 0.066 Uiso 1 1 calc R . .
C56 C 0.1071(5) 0.42139(19) 0.0309(4) 0.073(2) Uani 1 1 d . . .
H56A H 0.1559 0.4323 0.0589 0.087 Uiso 1 1 calc R . .
C38 C -0.2629(5) 0.27253(17) 1.3281(4) 0.0679(19) Uani 1 1 d . . .
H38A H -0.2955 0.2784 1.3719 0.081 Uiso 1 1 calc R . .
C37 C -0.1726(5) 0.27846(17) 1.3307(4) 0.0657(19) Uani 1 1 d . . .
H37A H -0.1443 0.2889 1.3762 0.079 Uiso 1 1 calc R . .
C16 C 0.5458(6) 0.4290(2) 0.9411(7) 0.104(3) Uani 1 1 d . . .
H16A H 0.4880 0.4335 0.9574 0.125 Uiso 1 1 calc R A .
C58 C 0.0462(7) 0.3884(2) -0.0826(4) 0.093(3) Uani 1 1 d . . .
H58A H 0.0546 0.3772 -0.1310 0.111 Uiso 1 1 calc R . .
C57 C 0.1171(7) 0.4061(3) -0.0453(5) 0.105(3) Uani 1 1 d . . .
H57A H 0.1716 0.4081 -0.0696 0.126 Uiso 1 1 calc R . .
O100 O 0.0916(3) 0.34452(11) 0.5383(3) 0.0632(11) Uiso 1 1 d D A 1
C206 C 0.2549(6) 0.3459(2) 0.5608(6) 0.101(3) Uiso 1 1 d . A 2
H20E H 0.2433 0.3616 0.6038 0.152 Uiso 1 1 calc R A 2
H20F H 0.2919 0.3574 0.5237 0.152 Uiso 1 1 calc R A 2
H20G H 0.2860 0.3256 0.5824 0.152 Uiso 1 1 calc R A 2
O2W O 0.1151(3) 0.42298(13) 0.5625(3) 0.0798(15) Uani 1 1 d . A .
N100 N 0.1712(4) 0.31278(18) 0.4554(4) 0.092(2) Uani 1 1 d D A .
C102 C 0.1681(5) 0.33529(19) 0.5185(4) 0.075(2) Uani 1 1 d D . .
C20 C 0.6509(5) 0.3915(2) 0.8863(5) 0.088(3) Uani 1 1 d . . .
H20A H 0.6641 0.3695 0.8666 0.106 Uiso 1 1 calc R A .
N200 N 0.1597(6) 0.2965(2) 1.1070(5) 0.150(4) Uani 1 1 d D . .
C19 C 0.7145(5) 0.4171(3) 0.8859(6) 0.105(3) Uani 1 1 d . A .
H19A H 0.7704 0.4130 0.8653 0.126 Uiso 1 1 calc R . .
C101 C 0.0827(5) 0.3013(2) 0.4062(5) 0.104(3) Uani 1 1 d D . .
H10B H 0.0313 0.3118 0.4290 0.156 Uiso 1 1 calc R A .
H10C H 0.0773 0.2764 0.4079 0.156 Uiso 1 1 calc R . .
H10D H 0.0850 0.3088 0.3514 0.156 Uiso 1 1 calc R . .
C100 C 0.2615(6) 0.2990(3) 0.4248(6) 0.156(5) Uani 1 1 d D . .
H10E H 0.3116 0.3077 0.4588 0.234 Uiso 1 1 calc R A .
H10F H 0.2670 0.3068 0.3706 0.234 Uiso 1 1 calc R . .
H10G H 0.2617 0.2739 0.4261 0.234 Uiso 1 1 calc R . .
C18 C 0.6941(6) 0.4491(3) 0.9167(8) 0.127(4) Uani 1 1 d . . .
H18A H 0.7377 0.4666 0.9190 0.152 Uiso 1 1 calc R A .
C202 C 0.1816(9) 0.2781(3) 1.1808(6) 0.196(6) Uani 1 1 d D . .
C201 C 0.0775(8) 0.3223(3) 1.0947(9) 0.195(7) Uani 1 1 d D . .
H20H H 0.0507 0.3257 1.1450 0.293 Uiso 1 1 calc R . .
H20I H 0.0331 0.3127 1.0560 0.293 Uiso 1 1 calc R . .
H20J H 0.0983 0.3444 1.0755 0.293 Uiso 1 1 calc R . .
C17 C 0.6130(8) 0.4554(3) 0.9431(8) 0.142(5) Uani 1 1 d . A .
H17A H 0.6001 0.4774 0.9631 0.171 Uiso 1 1 calc R . .
O200 O 0.1278(11) 0.2878(5) 1.2297(6) 0.323(9) Uani 1 1 d D . .
C200 C 0.2078(9) 0.2891(5) 1.0294(7) 0.215(8) Uani 1 1 d D . .
H20K H 0.2564 0.2728 1.0410 0.323 Uiso 1 1 calc R . .
H20L H 0.2318 0.3104 1.0096 0.323 Uiso 1 1 calc R . .
H20M H 0.1651 0.2793 0.9895 0.323 Uiso 1 1 calc R . .
O4W O 0.0843(17) 0.4890(3) 0.5271(10) 0.190(9) Uani 0.50 1 d P . .
O300 O 0.1947(14) 0.4022(4) 0.4175(9) 0.383(11) Uani 1 1 d D . .
C302 C 0.2168(19) 0.4271(4) 0.3734(8) 0.342(9) Uani 1 1 d DU . .
N300 N 0.2314(10) 0.4159(4) 0.2945(7) 0.62(3) Uani 1 1 d D . .
C301 C 0.222(3) 0.3767(4) 0.2622(16) 0.71(5) Uiso 1 1 d D . .
H30A H 0.2037 0.3618 0.3043 1.064 Uiso 1 1 calc R . .
H30B H 0.2798 0.3690 0.2454 1.064 Uiso 1 1 calc R . .
H30C H 0.1779 0.3758 0.2173 1.064 Uiso 1 1 calc R . .
C300 C 0.2646(14) 0.4425(6) 0.2277(11) 0.67(3) Uani 1 1 d D . .
H30D H 0.2751 0.4651 0.2515 1.009 Uiso 1 1 calc R . .
H30E H 0.2187 0.4442 0.1842 1.009 Uiso 1 1 calc R . .
H30F H 0.3198 0.4339 0.2076 1.009 Uiso 1 1 calc R . .
O7W O -0.629(3) 0.3781(10) 1.110(2) 0.346(18) Uiso 0.50 1 d P . .
O6W O 0.3482(17) 0.4440(7) 0.0645(15) 0.226(10) Uiso 0.50 1 d P . .
C205 C 0.2632(11) 0.2547(5) 1.1852(15) 0.313(12) Uani 1 1 d . . .
H20N H 0.2675 0.2427 1.2359 0.470 Uiso 1 1 calc R . .
H20O H 0.3168 0.2685 1.1804 0.470 Uiso 1 1 calc R . .
H20P H 0.2575 0.2380 1.1422 0.470 Uiso 1 1 calc R . .
C207 C 0.239(2) 0.4655(5) 0.3910(15) 0.432(10) Uani 1 1 d DU . .
H20B H 0.2282 0.4706 0.4460 0.648 Uiso 1 1 calc R . .
H20C H 0.2003 0.4800 0.3561 0.648 Uiso 1 1 calc R . .
H20D H 0.3010 0.4700 0.3820 0.648 Uiso 1 1 calc R . .
O10W O 0.1932(13) 0.5419(4) 0.4859(11) 0.165(7) Uani 0.50 1 d P . .
O9W O -0.276(2) 0.4037(9) 0.173(2) 0.568(10) Uani 1 1 d U . .


_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 O20 1.926(3) . ?
Zn1 O12 1.935(3) 3_566 ?
Zn1 O6 1.968(3) 4_565 ?
Zn1 O8 1.981(3) . ?
Zn1 Zn4 3.1267(8) . ?
Zn1 Zn3 3.1453(7) . ?
Zn2 O20 2.021(3) . ?
Zn2 O2W 2.072(5) . ?
Zn2 O11 2.088(4) 3_566 ?
Zn2 O3 2.116(3) . ?
Zn2 O9 2.174(4) . ?
Zn2 O100 2.193(4) . ?
Zn3 O10 1.922(3) . ?
Zn3 O20 1.927(3) . ?
Zn3 O5 1.958(3) 4_565 ?
Zn3 O1 1.990(3) 4_565 ?
Zn3 Zn4 3.1078(7) . ?
Zn4 O20 1.925(3) . ?
Zn4 O4 1.934(3) . ?
Zn4 O2 1.960(3) 4_565 ?
Zn4 O7 1.994(3) . ?
O6 C33 1.273(6) . ?
O6 Zn1 1.968(3) 4_666 ?
O12 C54 1.281(6) . ?
O12 Zn1 1.935(3) 3_566 ?
O4 C14 1.264(6) . ?
O11 C54 1.230(6) . ?
O11 Zn2 2.088(4) 3_566 ?
O8 C34 1.265(6) . ?
O10 C53 1.272(6) . ?
O2 C13 1.264(6) . ?
O2 Zn4 1.960(3) 4_666 ?
O3 C14 1.234(6) . ?
O9 C53 1.249(6) . ?
O7 C34 1.257(6) . ?
O1 C13 1.262(6) . ?
O1 Zn3 1.990(3) 4_666 ?
C2 C1 1.383(7) . ?
C2 C3 1.399(7) . ?
O5 C33 1.251(6) . ?
O5 Zn3 1.958(3) 4_666 ?
C35 C40 1.377(7) . ?
C35 C36 1.384(8) . ?
C35 N2 1.434(6) . ?
C11 C10 1.386(7) . ?
C11 C12 1.392(6) . ?
C13 C3 1.496(7) . ?
C46 N3 1.396(6) . ?
C46 C41 1.400(7) . ?
C46 C45 1.407(7) . ?
C32 C31 1.378(7) . ?
C32 C27 1.407(7) . ?
C32 C21 1.457(7) . ?
N2 C26 1.392(7) . ?
N2 C27 1.398(6) . ?
C30 C29 1.390(7) . ?
C30 C31 1.396(7) . ?
C30 C34 1.504(7) . ?
C51 C50 1.385(7) . ?
C51 C52 1.389(7) . ?
C7 C8 1.368(8) . ?
C7 N1 1.377(7) . ?
C7 C12 1.415(7) . ?
C48 C49 1.377(7) . ?
C48 C47 1.382(7) . ?
C12 C1 1.445(7) . ?
C10 C9 1.410(7) . ?
C10 C14 1.487(7) . ?
C42 C43 1.390(7) . ?
C42 C41 1.393(7) . ?
C21 C22 1.379(7) . ?
C21 C26 1.423(7) . ?
C27 C28 1.388(7) . ?
C26 C25 1.395(7) . ?
C8 C9 1.378(8) . ?
C50 C49 1.404(7) . ?
C50 C54 1.505(7) . ?
C23 C22 1.394(7) . ?
C23 C24 1.395(8) . ?
C23 C33 1.492(7) . ?
C15 C16 1.332(10) . ?
C15 C20 1.363(10) . ?
C15 N1 1.442(7) . ?
C41 C52 1.445(7) . ?
N1 C6 1.392(7) . ?
N3 C47 1.381(7) . ?
N3 C55 1.436(6) . ?
C1 C6 1.424(7) . ?
C6 C5 1.386(7) . ?
C5 C4 1.368(8) . ?
C29 C28 1.364(7) . ?
C52 C47 1.413(7) . ?
C44 C45 1.373(8) . ?
C44 C43 1.407(7) . ?
C25 C24 1.381(8) . ?
C40 C39 1.377(8) . ?
C4 C3 1.389(7) . ?
C55 C60 1.361(9) . ?
C55 C56 1.362(9) . ?
C43 C53 1.489(7) . ?
C60 C59 1.390(8) . ?
C39 C38 1.385(9) . ?
C59 C58 1.375(12) . ?
C36 C37 1.382(9) . ?
C56 C57 1.416(10) . ?
C38 C37 1.352(10) . ?
C16 C17 1.416(12) . ?
C58 C57 1.360(13) . ?
O100 C102 1.250(7) . ?
C206 C102 1.478(11) . ?
N100 C102 1.362(8) . ?
N100 C100 1.554(9) . ?
N100 C101 1.557(9) . ?
C20 C19 1.358(11) . ?
N200 C202 1.435(11) . ?
N200 C200 1.544(11) . ?
N200 C201 1.569(11) . ?
C19 C18 1.369(13) . ?
C18 C17 1.329(14) . ?
C202 O200 1.236(13) . ?
C202 C205 1.499(18) . ?
O300 C302 1.261(14) . ?
C302 N300 1.414(13) . ?
C302 C207 1.529(16) . ?
N300 C301 1.596(15) . ?
N300 C300 1.610(14) . ?

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
O20 Zn1 O12 116.29(15) . 3_566 ?
O20 Zn1 O6 111.97(14) . 4_565 ?
O12 Zn1 O6 114.06(16) 3_566 4_565 ?
O20 Zn1 O8 111.18(14) . . ?
O12 Zn1 O8 102.96(15) 3_566 . ?
O6 Zn1 O8 98.45(16) 4_565 . ?
O20 Zn1 Zn4 35.69(9) . . ?
O12 Zn1 Zn4 124.06(11) 3_566 . ?
O6 Zn1 Zn4 121.52(11) 4_565 . ?
O8 Zn1 Zn4 75.60(11) . . ?
O20 Zn1 Zn3 35.29(9) . . ?
O12 Zn1 Zn3 134.14(11) 3_566 . ?
O6 Zn1 Zn3 76.74(11) 4_565 . ?
O8 Zn1 Zn3 119.98(11) . . ?
Zn4 Zn1 Zn3 59.405(16) . . ?
O20 Zn2 O2W 174.79(17) . . ?
O20 Zn2 O11 95.56(14) . 3_566 ?
O2W Zn2 O11 88.47(18) . 3_566 ?
O20 Zn2 O3 95.49(13) . . ?
O2W Zn2 O3 87.58(17) . . ?
O11 Zn2 O3 92.97(15) 3_566 . ?
O20 Zn2 O9 92.40(13) . . ?
O2W Zn2 O9 84.50(17) . . ?
O11 Zn2 O9 87.09(14) 3_566 . ?
O3 Zn2 O9 172.07(15) . . ?
O20 Zn2 O100 84.48(15) . . ?
O2W Zn2 O100 91.17(19) . . ?
O11 Zn2 O100 174.24(15) 3_566 . ?
O3 Zn2 O100 92.75(15) . . ?
O9 Zn2 O100 87.16(15) . . ?
O10 Zn3 O20 123.27(14) . . ?
O10 Zn3 O5 106.48(16) . 4_565 ?
O20 Zn3 O5 111.61(14) . 4_565 ?
O10 Zn3 O1 104.52(16) . 4_565 ?
O20 Zn3 O1 108.59(13) . 4_565 ?
O5 Zn3 O1 99.63(15) 4_565 4_565 ?
O10 Zn3 Zn4 133.83(12) . . ?
O20 Zn3 Zn4 36.18(9) . . ?
O5 Zn3 Zn4 119.56(10) 4_565 . ?
O1 Zn3 Zn4 72.43(10) 4_565 . ?
O10 Zn3 Zn1 134.62(11) . . ?
O20 Zn3 Zn1 35.28(10) . . ?
O5 Zn3 Zn1 76.56(10) 4_565 . ?
O1 Zn3 Zn1 119.85(10) 4_565 . ?
Zn4 Zn3 Zn1 60.000(17) . . ?
O20 Zn4 O4 115.36(14) . . ?
O20 Zn4 O2 115.82(13) . 4_565 ?
O4 Zn4 O2 109.95(15) . 4_565 ?
O20 Zn4 O7 112.31(14) . . ?
O4 Zn4 O7 99.59(16) . . ?
O2 Zn4 O7 101.80(15) 4_565 . ?
O20 Zn4 Zn3 36.23(9) . . ?
O4 Zn4 Zn3 141.28(11) . . ?
O2 Zn4 Zn3 80.52(10) 4_565 . ?
O7 Zn4 Zn3 115.02(11) . . ?
O20 Zn4 Zn1 35.73(9) . . ?
O4 Zn4 Zn1 114.42(11) . . ?
O2 Zn4 Zn1 135.07(10) 4_565 . ?
O7 Zn4 Zn1 77.82(11) . . ?
Zn3 Zn4 Zn1 60.595(16) . . ?
Zn4 O20 Zn1 108.58(14) . . ?
Zn4 O20 Zn3 107.60(15) . . ?
Zn1 O20 Zn3 109.44(15) . . ?
Zn4 O20 Zn2 108.73(15) . . ?
Zn1 O20 Zn2 113.99(15) . . ?
Zn3 O20 Zn2 108.33(14) . . ?
C33 O6 Zn1 127.8(3) . 4_666 ?
C54 O12 Zn1 120.0(3) . 3_566 ?
C14 O4 Zn4 123.6(3) . . ?
C54 O11 Zn2 136.9(3) . 3_566 ?
C34 O8 Zn1 131.3(3) . . ?
C53 O10 Zn3 115.7(3) . . ?
C13 O2 Zn4 124.0(3) . 4_666 ?
C14 O3 Zn2 133.8(3) . . ?
C53 O9 Zn2 130.5(3) . . ?
C34 O7 Zn4 126.5(3) . . ?
C13 O1 Zn3 132.8(3) . 4_666 ?
C1 C2 C3 119.5(4) . . ?
C33 O5 Zn3 129.9(3) . 4_666 ?
C40 C35 C36 120.6(5) . . ?
C40 C35 N2 119.7(5) . . ?
C36 C35 N2 119.7(5) . . ?
C10 C11 C12 119.1(4) . . ?
O1 C13 O2 125.0(5) . . ?
O1 C13 C3 117.7(4) . . ?
O2 C13 C3 117.3(4) . . ?
N3 C46 C41 109.1(4) . . ?
N3 C46 C45 129.0(5) . . ?
C41 C46 C45 121.8(5) . . ?
C31 C32 C27 118.8(5) . . ?
C31 C32 C21 134.4(5) . . ?
C27 C32 C21 106.8(4) . . ?
C26 N2 C27 108.6(4) . . ?
C26 N2 C35 125.0(4) . . ?
C27 N2 C35 125.4(4) . . ?
C29 C30 C31 119.9(4) . . ?
C29 C30 C34 119.7(4) . . ?
C31 C30 C34 120.3(5) . . ?
C50 C51 C52 118.5(5) . . ?
C32 C31 C30 119.2(5) . . ?
C8 C7 N1 130.4(5) . . ?
C8 C7 C12 121.1(5) . . ?
N1 C7 C12 108.4(4) . . ?
C49 C48 C47 117.8(5) . . ?
C11 C12 C7 119.9(4) . . ?
C11 C12 C1 133.2(5) . . ?
C7 C12 C1 107.0(4) . . ?
C11 C10 C9 119.8(5) . . ?
C11 C10 C14 120.7(5) . . ?
C9 C10 C14 119.5(4) . . ?
C43 C42 C41 118.8(4) . . ?
C22 C21 C26 118.8(5) . . ?
C22 C21 C32 134.7(5) . . ?
C26 C21 C32 106.4(4) . . ?
C28 C27 N2 128.0(5) . . ?
C28 C27 C32 122.7(5) . . ?
N2 C27 C32 109.3(4) . . ?
N2 C26 C25 128.9(5) . . ?
N2 C26 C21 108.9(4) . . ?
C25 C26 C21 122.2(5) . . ?
C7 C8 C9 118.8(5) . . ?
C51 C50 C49 120.2(4) . . ?
C51 C50 C54 118.8(4) . . ?
C49 C50 C54 120.8(4) . . ?
C22 C23 C24 119.4(5) . . ?
C22 C23 C33 120.1(5) . . ?
C24 C23 C33 120.2(4) . . ?
C16 C15 C20 121.0(6) . . ?
C16 C15 N1 118.7(6) . . ?
C20 C15 N1 120.0(6) . . ?
C21 C22 C23 120.1(5) . . ?
C42 C41 C46 120.0(5) . . ?
C42 C41 C52 133.3(5) . . ?
C46 C41 C52 106.7(4) . . ?
C7 N1 C6 110.1(4) . . ?
C7 N1 C15 125.2(5) . . ?
C6 N1 C15 124.6(4) . . ?
C47 N3 C46 108.5(4) . . ?
C47 N3 C55 126.9(4) . . ?
C46 N3 C55 124.2(4) . . ?
C2 C1 C6 118.8(4) . . ?
C2 C1 C12 134.3(4) . . ?
C6 C1 C12 106.8(4) . . ?
C5 C6 N1 131.0(5) . . ?
C5 C6 C1 121.2(5) . . ?
N1 C6 C1 107.7(4) . . ?
C4 C5 C6 118.6(5) . . ?
C28 C29 C30 122.6(5) . . ?
C51 C52 C47 120.5(5) . . ?
C51 C52 C41 132.8(5) . . ?
C47 C52 C41 106.7(4) . . ?
C29 C28 C27 116.7(5) . . ?
C45 C44 C43 122.3(5) . . ?
C24 C25 C26 116.5(5) . . ?
C39 C40 C35 120.5(5) . . ?
C5 C4 C3 121.5(5) . . ?
C25 C24 C23 122.9(5) . . ?
C44 C45 C46 116.9(5) . . ?
N3 C47 C48 130.0(4) . . ?
N3 C47 C52 108.9(4) . . ?
C48 C47 C52 121.0(5) . . ?
C4 C3 C2 120.3(5) . . ?
C4 C3 C13 121.2(4) . . ?
C2 C3 C13 118.5(4) . . ?
C60 C55 C56 119.9(6) . . ?
C60 C55 N3 120.4(6) . . ?
C56 C55 N3 119.7(6) . . ?
C42 C43 C44 120.1(5) . . ?
C42 C43 C53 119.7(4) . . ?
C44 C43 C53 120.1(5) . . ?
O11 C54 O12 125.5(4) . . ?
O11 C54 C50 117.6(4) . . ?
O12 C54 C50 116.9(4) . . ?
C8 C9 C10 121.2(5) . . ?
O3 C14 O4 125.7(5) . . ?
O3 C14 C10 119.1(5) . . ?
O4 C14 C10 115.2(4) . . ?
C55 C60 C59 123.0(7) . . ?
O5 C33 O6 125.3(5) . . ?
O5 C33 C23 117.3(4) . . ?
O6 C33 C23 117.4(5) . . ?
C48 C49 C50 122.0(5) . . ?
O7 C34 O8 125.5(4) . . ?
O7 C34 C30 117.7(4) . . ?
O8 C34 C30 116.7(5) . . ?
C40 C39 C38 118.9(6) . . ?
C58 C59 C60 116.3(7) . . ?
O9 C53 O10 123.1(4) . . ?
O9 C53 C43 119.7(5) . . ?
O10 C53 C43 117.2(4) . . ?
C37 C36 C35 117.7(6) . . ?
C55 C56 C57 118.9(7) . . ?
C37 C38 C39 120.1(6) . . ?
C38 C37 C36 122.1(6) . . ?
C15 C16 C17 117.7(8) . . ?
C57 C58 C59 122.5(7) . . ?
C58 C57 C56 119.3(8) . . ?
C102 O100 Zn2 139.8(4) . . ?
C102 N100 C100 123.0(7) . . ?
C102 N100 C101 120.8(6) . . ?
C100 N100 C101 116.2(6) . . ?
O100 C102 N100 117.6(6) . . ?
O100 C102 C206 124.6(7) . . ?
N100 C102 C206 117.8(6) . . ?
C19 C20 C15 121.2(8) . . ?
C202 N200 C200 122.4(9) . . ?
C202 N200 C201 123.2(8) . . ?
C200 N200 C201 113.9(9) . . ?
C20 C19 C18 118.3(8) . . ?
C17 C18 C19 120.9(8) . . ?
O200 C202 N200 107.4(11) . . ?
O200 C202 C205 134.5(14) . . ?
N200 C202 C205 117.9(13) . . ?
C18 C17 C16 120.7(10) . . ?
O300 C302 N300 112.0(12) . . ?
O300 C302 C207 132.5(16) . . ?
N300 C302 C207 115.3(13) . . ?
C302 N300 C301 125.8(13) . . ?
C302 N300 C300 121.6(12) . . ?
C301 N300 C300 112.5(12) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.842
_refine_diff_density_min         -1.040
_refine_diff_density_rms         0.159

# 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 0.000 0.000 0.000 1320 196 ' '
2 0.146 0.216 0.352 20 7 ' '
3 0.500 0.500 0.500 1320 196 ' '
4 0.354 0.716 0.148 20 7 ' '
5 0.646 0.284 0.852 20 7 ' '
6 0.854 0.784 0.648 20 7 ' '
_platon_squeeze_details          ?

