# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_FJI-6
_database_code_depnum_ccdc_archive 'CCDC 1021731'
_audit_update_record             
;
2014-08-29 deposited with the CCDC.
2016-12-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H15 N3 O15 Zn3'
_chemical_formula_weight         781.50

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           trigonal
_symmetry_space_group_name_H-M   P-3

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'

_cell_length_a                   23.0687(14)
_cell_length_b                   23.0687(14)
_cell_length_c                   20.7587(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     9567.0(11)
_cell_formula_units_Z            6
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    28847
_cell_measurement_theta_min      2.6400
_cell_measurement_theta_max      27.3584

_exptl_crystal_description       Prism
_exptl_crystal_colour            Orange
_exptl_crystal_size_max          0.3200
_exptl_crystal_size_mid          0.2800
_exptl_crystal_size_min          0.2200
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.814
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2340
_exptl_absorpt_coefficient_mu    1.155
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8545
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            74047
_diffrn_reflns_av_R_equivalents  0.0883
_diffrn_reflns_av_sigmaI/netI    0.0674
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.02
_diffrn_reflns_theta_max         27.26
_reflns_number_total             14242
_reflns_number_gt                9133
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.1976P)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         14242
_refine_ls_number_parameters     406
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.1378
_refine_ls_R_factor_gt           0.1126
_refine_ls_wR_factor_ref         0.3127
_refine_ls_wR_factor_gt          0.2952
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.029
_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 0.18444(3) 0.40745(3) 0.18072(3) 0.0535(2) Uani 1 1 d . . .
Zn2 Zn 0.11137(4) 0.25928(4) 0.15279(4) 0.0735(2) Uani 1 1 d U . .
Zn3 Zn 0.07413(4) 0.53033(6) 0.48560(5) 0.1012(4) Uani 1 1 d . . .
C1 C 0.0014(3) 0.3036(5) 0.2969(4) 0.105(3) Uani 1 1 d . . .
C2 C 0.0128(4) 0.3551(5) 0.3324(3) 0.102(3) Uani 1 1 d . . .
H2A H 0.0547 0.3955 0.3314 0.122 Uiso 1 1 d R . .
C3 C -0.0382(4) 0.3507(5) 0.3758(5) 0.112(3) Uani 1 1 d . . .
C4 C -0.1008(4) 0.2877(5) 0.3764(5) 0.115(3) Uani 1 1 d . . .
H4A H -0.1352 0.2819 0.4053 0.138 Uiso 1 1 calc R . .
C5 C -0.1108(3) 0.2390(5) 0.3380(5) 0.109(3) Uani 1 1 d . . .
C6 C -0.0617(4) 0.2400(5) 0.2927(4) 0.117(3) Uani 1 1 d . . .
H6A H -0.0696 0.2044 0.2644 0.140 Uiso 1 1 calc R . .
C7 C 0.0562(3) 0.3088(4) 0.2446(4) 0.098(2) Uani 1 1 d . . .
C8 C -0.3243(5) -0.0465(4) 0.2919(4) 0.117(3) Uani 1 1 d . . .
C9 C -0.2616(5) 0.0175(4) 0.2878(4) 0.113(3) Uani 1 1 d . . .
H9A H -0.2267 0.0236 0.2594 0.136 Uiso 1 1 calc R . .
C10 C -0.2553(5) 0.0694(5) 0.3279(5) 0.130(4) Uani 1 1 d . . .
C11 C -0.3000(5) 0.0648(5) 0.3647(4) 0.115(3) Uani 1 1 d . . .
H11A H -0.2910 0.1018 0.3914 0.138 Uiso 1 1 calc R . .
C12 C -0.3659(5) 0.0043(4) 0.3685(3) 0.105(3) Uani 1 1 d . . .
C13 C -0.3767(6) -0.0486(4) 0.3281(4) 0.138(4) Uani 1 1 d . . .
H13A H -0.4203 -0.0866 0.3251 0.165 Uiso 1 1 calc R . .
C14 C -0.3283(5) -0.1001(5) 0.2514(5) 0.108(3) Uani 1 1 d . . .
C15 C -0.4204(5) 0.0015(4) 0.4049(2) 0.107(3) Uani 1 1 d . . .
C16 C 0.3014(6) 0.3667(6) 0.0449(3) 0.122(4) Uani 1 1 d . . .
C17 C 0.3606(5) 0.4238(5) 0.0486(4) 0.112(3) Uani 1 1 d . . .
H17A H 0.3657 0.4575 0.0780 0.134 Uiso 1 1 calc R . .
C18 C 0.4158(5) 0.4348(5) 0.0095(4) 0.119(3) Uani 1 1 d . . .
C19 C 0.4115(6) 0.3818(6) -0.0277(4) 0.135(4) Uani 1 1 d . . .
H19A H 0.4500 0.3854 -0.0482 0.162 Uiso 1 1 calc R . .
C20 C 0.3507(6) 0.3250(5) -0.0335(4) 0.113(3) Uani 1 1 d . . .
C21 C 0.2940(5) 0.3148(5) 0.0053(3) 0.116(3) Uani 1 1 d . . .
H21A H 0.2528 0.2737 0.0036 0.139 Uiso 1 1 calc R . .
C22 C 0.3322(6) 0.2623(6) -0.0821(3) 0.108(3) Uani 1 1 d . . .
C23 C 0.2382(4) 0.3494(4) 0.0898(3) 0.085(2) Uani 1 1 d . . .
C24 C -0.0327(5) 0.4032(5) 0.4167(3) 0.115(3) Uani 1 1 d . . .
O1 O 0.1062(2) 0.3713(3) 0.2426(2) 0.0919(15) Uani 1 1 d . . .
O2 O 0.0526(3) 0.2598(3) 0.2248(3) 0.114(2) Uani 1 1 d U . .
O3 O 0.0287(3) 0.4509(3) 0.4245(4) 0.134(3) Uani 1 1 d . . .
O4 O -0.0806(3) 0.3997(3) 0.4501(3) 0.126(2) Uani 1 1 d . . .
O5 O -0.4145(3) 0.0478(2) 0.4445(3) 0.116(2) Uani 1 1 d . . .
O6 O -0.4748(4) -0.0600(3) 0.4157(4) 0.136(3) Uani 1 1 d . . .
O7 O -0.3893(3) -0.1520(2) 0.2465(2) 0.0914(14) Uani 1 1 d . . .
O8 O -0.2810(3) -0.0939(3) 0.2234(3) 0.1096(19) Uani 1 1 d . . .
O9 O 0.1919(4) 0.2941(4) 0.0916(3) 0.1125(18) Uani 1 1 d U . .
O10 O 0.2471(3) 0.4052(3) 0.1160(2) 0.1066(19) Uani 1 1 d . . .
O11 O 0.3927(4) 0.2770(3) -0.1070(2) 0.118(2) Uani 1 1 d . . .
O12 O 0.2792(4) 0.2158(4) -0.0869(3) 0.122(2) Uani 1 1 d . . .
O13 O 0.2190(3) 0.5051(3) 0.1889(2) 0.1076(18) Uani 1 1 d . . .
H13B H 0.2559 0.5235 0.2093 0.161 Uiso 1 1 d R . .
H13D H 0.1904 0.5107 0.2095 0.161 Uiso 1 1 d R . .
O14 O 0.0651(6) 0.1614(4) 0.1380(4) 0.227(4) Uani 1 1 d U . .
H14A H 0.0652 0.1537 0.0980 0.340 Uiso 1 1 d R . .
H14C H 0.0250 0.1447 0.1511 0.340 Uiso 1 1 d R . .
O15 O 0.1686(3) 0.5485(3) 0.4731(4) 0.141(3) Uani 1 1 d . . .
H15A H 0.1765 0.5227 0.4461 0.170 Uiso 1 1 d R . .
H15B H 0.2028 0.5823 0.4944 0.170 Uiso 1 1 d R . .
N1 N -0.1802(7) 0.1764(6) 0.3471(4) 0.169(4) Uani 1 1 d . . .
N2 N -0.1798(4) 0.1356(4) 0.3174(4) 0.115(3) Uani 1 1 d . . .
N3 N 0.4761(4) 0.4946(4) 0.0211(3) 0.121(3) 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
Zn1 O13 1.985(5) . ?
Zn1 O10 1.992(4) . ?
Zn1 O7 2.009(5) 3 ?
Zn1 O1 2.025(4) . ?
Zn1 O11 2.105(4) 6 ?
Zn1 Zn2 3.0165(9) . ?
Zn2 O12 1.954(6) 6 ?
Zn2 O14 1.980(7) . ?
Zn2 O2 2.021(5) . ?
Zn2 O9 2.054(6) . ?
Zn2 O8 2.139(5) 3 ?
Zn3 O5 1.996(6) 5_556 ?
Zn3 O3 2.035(6) . ?
Zn3 O15 2.021(6) . ?
Zn3 O4 2.042(6) 4_566 ?
Zn3 O6 2.056(7) 2_565 ?
Zn3 Zn3 3.0376(15) 4_566 ?
C1 C2 1.309(12) . ?
C1 C6 1.463(12) . ?
C1 C7 1.625(11) . ?
C2 C3 1.444(10) . ?
C2 H2A 0.9503 . ?
C3 C24 1.433(13) . ?
C3 C4 1.448(11) . ?
C4 C5 1.302(13) . ?
C4 H4A 0.9500 . ?
C5 C6 1.464(11) . ?
C5 N1 1.540(13) . ?
C6 H6A 0.9500 . ?
C7 O2 1.167(10) . ?
C7 O1 1.323(9) . ?
C8 C13 1.405(14) . ?
C8 C14 1.459(11) . ?
C8 C9 1.464(11) . ?
C9 C10 1.406(11) . ?
C9 H9A 0.9500 . ?
C10 C11 1.244(12) . ?
C10 N2 1.660(12) . ?
C11 C12 1.464(12) . ?
C11 H11A 0.9500 . ?
C12 C13 1.396(9) . ?
C12 C15 1.440(12) . ?
C13 H13A 0.9500 . ?
C14 O8 1.181(9) . ?
C14 O7 1.319(10) . ?
C15 O5 1.300(7) . ?
C15 O6 1.363(10) . ?
C16 C17 1.344(14) . ?
C16 C21 1.390(10) . ?
C16 C23 1.604(11) . ?
C17 C18 1.421(9) . ?
C17 H17A 0.9500 . ?
C18 N3 1.406(12) . ?
C18 C19 1.406(9) . ?
C19 C20 1.364(14) . ?
C19 H19A 0.9500 . ?
C20 C21 1.452(12) . ?
C20 C22 1.636(11) . ?
C21 H21A 0.9500 . ?
C22 O12 1.160(12) . ?
C22 O11 1.362(11) . ?
C23 O9 1.186(10) . ?
C23 O10 1.316(9) . ?
C24 O4 1.271(9) . ?
C24 O3 1.298(11) . ?
O4 Zn3 2.042(6) 4_566 ?
O5 Zn3 1.996(6) 6_556 ?
O6 Zn3 2.056(7) 3_455 ?
O7 Zn1 2.009(5) 2 ?
O8 Zn2 2.139(5) 2 ?
O11 Zn1 2.105(4) 5 ?
O12 Zn2 1.954(6) 5 ?
O13 H13B 0.8501 . ?
O13 H13D 0.8501 . ?
O14 H14A 0.8501 . ?
O14 H14C 0.8499 . ?
O15 H15A 0.9001 . ?
O15 H15B 0.8999 . ?
N1 N2 1.131(11) . ?
N3 N3 1.331(11) 4_665 ?

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
O13 Zn1 O10 101.6(2) . . ?
O13 Zn1 O7 103.7(2) . 3 ?
O10 Zn1 O7 85.9(2) . 3 ?
O13 Zn1 O1 100.5(2) . . ?
O10 Zn1 O1 157.8(2) . . ?
O7 Zn1 O1 89.5(2) 3 . ?
O13 Zn1 O11 95.1(3) . 6 ?
O10 Zn1 O11 90.2(2) . 6 ?
O7 Zn1 O11 161.2(3) 3 6 ?
O1 Zn1 O11 87.1(2) . 6 ?
O13 Zn1 Zn2 169.06(18) . . ?
O10 Zn1 Zn2 80.96(18) . . ?
O7 Zn1 Zn2 87.00(17) 3 . ?
O1 Zn1 Zn2 77.12(17) . . ?
O11 Zn1 Zn2 74.2(2) 6 . ?
O12 Zn2 O14 96.5(4) 6 . ?
O12 Zn2 O2 93.2(3) 6 . ?
O14 Zn2 O2 98.0(4) . . ?
O12 Zn2 O9 89.1(3) 6 . ?
O14 Zn2 O9 102.5(4) . . ?
O2 Zn2 O9 158.9(3) . . ?
O12 Zn2 O8 156.6(3) 6 3 ?
O14 Zn2 O8 106.5(4) . 3 ?
O2 Zn2 O8 87.9(3) . 3 ?
O9 Zn2 O8 81.9(3) . 3 ?
O12 Zn2 Zn1 86.0(2) 6 . ?
O14 Zn2 Zn1 177.4(3) . . ?
O2 Zn2 Zn1 81.25(18) . . ?
O9 Zn2 Zn1 78.0(2) . . ?
O8 Zn2 Zn1 71.03(17) 3 . ?
O5 Zn3 O3 85.8(3) 5_556 . ?
O5 Zn3 O15 97.4(3) 5_556 . ?
O3 Zn3 O15 97.1(3) . . ?
O5 Zn3 O4 91.2(3) 5_556 4_566 ?
O3 Zn3 O4 156.9(2) . 4_566 ?
O15 Zn3 O4 106.0(3) . 4_566 ?
O5 Zn3 O6 156.6(2) 5_556 2_565 ?
O3 Zn3 O6 86.9(3) . 2_565 ?
O15 Zn3 O6 105.6(3) . 2_565 ?
O4 Zn3 O6 86.9(3) 4_566 2_565 ?
O5 Zn3 Zn3 70.41(16) 5_556 4_566 ?
O3 Zn3 Zn3 75.71(15) . 4_566 ?
O15 Zn3 Zn3 166.0(2) . 4_566 ?
O4 Zn3 Zn3 81.72(17) 4_566 4_566 ?
O6 Zn3 Zn3 86.20(17) 2_565 4_566 ?
C2 C1 C6 126.3(7) . . ?
C2 C1 C7 120.9(7) . . ?
C6 C1 C7 112.3(7) . . ?
C1 C2 C3 120.0(9) . . ?
C1 C2 H2A 121.5 . . ?
C3 C2 H2A 118.5 . . ?
C24 C3 C2 125.8(8) . . ?
C24 C3 C4 117.8(8) . . ?
C2 C3 C4 116.3(9) . . ?
C5 C4 C3 121.3(9) . . ?
C5 C4 H4A 119.4 . . ?
C3 C4 H4A 119.4 . . ?
C4 C5 C6 125.3(8) . . ?
C4 C5 N1 112.8(8) . . ?
C6 C5 N1 121.9(10) . . ?
C1 C6 C5 110.6(8) . . ?
C1 C6 H6A 124.7 . . ?
C5 C6 H6A 124.7 . . ?
O2 C7 O1 130.2(8) . . ?
O2 C7 C1 119.3(7) . . ?
O1 C7 C1 108.9(7) . . ?
C13 C8 C14 126.2(8) . . ?
C13 C8 C9 117.7(7) . . ?
C14 C8 C9 115.6(8) . . ?
C10 C9 C8 117.0(8) . . ?
C10 C9 H9A 121.5 . . ?
C8 C9 H9A 121.5 . . ?
C11 C10 C9 124.2(9) . . ?
C11 C10 N2 127.2(8) . . ?
C9 C10 N2 108.6(7) . . ?
C10 C11 C12 122.4(8) . . ?
C10 C11 H11A 118.8 . . ?
C12 C11 H11A 118.8 . . ?
C13 C12 C15 120.3(8) . . ?
C13 C12 C11 116.6(8) . . ?
C15 C12 C11 122.6(6) . . ?
C12 C13 C8 121.1(10) . . ?
C12 C13 H13A 119.4 . . ?
C8 C13 H13A 119.4 . . ?
O8 C14 O7 125.0(9) . . ?
O8 C14 C8 121.2(9) . . ?
O7 C14 C8 113.6(7) . . ?
O5 C15 O6 114.5(7) . . ?
O5 C15 C12 124.4(8) . . ?
O6 C15 C12 117.5(7) . . ?
C17 C16 C21 120.3(8) . . ?
C17 C16 C23 124.3(7) . . ?
C21 C16 C23 115.1(10) . . ?
C16 C17 C18 121.6(8) . . ?
C16 C17 H17A 119.2 . . ?
C18 C17 H17A 119.2 . . ?
N3 C18 C19 123.5(8) . . ?
N3 C18 C17 115.8(7) . . ?
C19 C18 C17 119.3(10) . . ?
C20 C19 C18 118.4(9) . . ?
C20 C19 H19A 120.8 . . ?
C18 C19 H19A 120.8 . . ?
C19 C20 C21 121.1(7) . . ?
C19 C20 C22 126.3(8) . . ?
C21 C20 C22 112.6(8) . . ?
C16 C21 C20 118.4(10) . . ?
C16 C21 H21A 120.8 . . ?
C20 C21 H21A 120.8 . . ?
O12 C22 O11 132.3(8) . . ?
O12 C22 C20 124.0(7) . . ?
O11 C22 C20 103.5(9) . . ?
O9 C23 O10 131.0(7) . . ?
O9 C23 C16 120.2(7) . . ?
O10 C23 C16 108.6(7) . . ?
O4 C24 O3 122.1(8) . . ?
O4 C24 C3 124.2(9) . . ?
O3 C24 C3 112.8(8) . . ?
C7 O1 Zn1 125.5(5) . . ?
C7 O2 Zn2 123.0(6) . . ?
C24 O3 Zn3 133.9(5) . . ?
C24 O4 Zn3 126.0(6) . 4_566 ?
C15 O5 Zn3 147.3(6) . 6_556 ?
C15 O6 Zn3 121.2(5) . 3_455 ?
C14 O7 Zn1 119.1(5) . 2 ?
C14 O8 Zn2 137.6(7) . 2 ?
C23 O9 Zn2 126.3(5) . . ?
C23 O10 Zn1 122.9(5) . . ?
C22 O11 Zn1 125.3(6) . 5 ?
C22 O12 Zn2 121.2(6) . 5 ?
Zn1 O13 H13B 110.1 . . ?
Zn1 O13 H13D 108.3 . . ?
H13B O13 H13D 109.4 . . ?
Zn2 O14 H14A 109.4 . . ?
Zn2 O14 H14C 108.2 . . ?
H14A O14 H14C 109.5 . . ?
Zn3 O15 H15A 119.8 . . ?
Zn3 O15 H15B 120.2 . . ?
H15A O15 H15B 120.0 . . ?
N2 N1 C5 106.0(12) . . ?
N1 N2 C10 104.6(9) . . ?
N3 N3 C18 113.1(8) 4_665 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O13 Zn1 Zn2 O12 13.0(9) . . . 6 ?
O10 Zn1 Zn2 O12 -91.6(3) . . . 6 ?
O7 Zn1 Zn2 O12 -177.9(3) 3 . . 6 ?
O1 Zn1 Zn2 O12 91.9(3) . . . 6 ?
O11 Zn1 Zn2 O12 1.2(3) 6 . . 6 ?
O13 Zn1 Zn2 O14 -155(8) . . . . ?
O10 Zn1 Zn2 O14 100(8) . . . . ?
O7 Zn1 Zn2 O14 14(8) 3 . . . ?
O1 Zn1 Zn2 O14 -76(8) . . . . ?
O11 Zn1 Zn2 O14 -167(8) 6 . . . ?
O13 Zn1 Zn2 O2 -80.8(9) . . . . ?
O10 Zn1 Zn2 O2 174.6(3) . . . . ?
O7 Zn1 Zn2 O2 88.2(3) 3 . . . ?
O1 Zn1 Zn2 O2 -2.0(2) . . . . ?
O11 Zn1 Zn2 O2 -92.6(3) 6 . . . ?
O13 Zn1 Zn2 O9 102.9(9) . . . . ?
O10 Zn1 Zn2 O9 -1.7(3) . . . . ?
O7 Zn1 Zn2 O9 -88.0(2) 3 . . . ?
O1 Zn1 Zn2 O9 -178.2(2) . . . . ?
O11 Zn1 Zn2 O9 91.1(2) 6 . . . ?
O13 Zn1 Zn2 O8 -171.6(9) . . . 3 ?
O10 Zn1 Zn2 O8 83.8(3) . . . 3 ?
O7 Zn1 Zn2 O8 -2.5(2) 3 . . 3 ?
O1 Zn1 Zn2 O8 -92.7(2) . . . 3 ?
O11 Zn1 Zn2 O8 176.6(2) 6 . . 3 ?
C6 C1 C2 C3 4.4(15) . . . . ?
C7 C1 C2 C3 176.3(8) . . . . ?
C1 C2 C3 C24 -179.3(10) . . . . ?
C1 C2 C3 C4 -0.9(14) . . . . ?
C24 C3 C4 C5 176.2(10) . . . . ?
C2 C3 C4 C5 -2.3(15) . . . . ?
C3 C4 C5 C6 2.2(18) . . . . ?
C3 C4 C5 N1 179.2(9) . . . . ?
C2 C1 C6 C5 -4.3(15) . . . . ?
C7 C1 C6 C5 -176.8(8) . . . . ?
C4 C5 C6 C1 0.9(16) . . . . ?
N1 C5 C6 C1 -175.9(9) . . . . ?
C2 C1 C7 O2 162.2(9) . . . . ?
C6 C1 C7 O2 -24.9(13) . . . . ?
C2 C1 C7 O1 -4.9(12) . . . . ?
C6 C1 C7 O1 168.1(8) . . . . ?
C13 C8 C9 C10 9.0(16) . . . . ?
C14 C8 C9 C10 -177.9(10) . . . . ?
C8 C9 C10 C11 -2.1(19) . . . . ?
C8 C9 C10 N2 177.8(9) . . . . ?
C9 C10 C11 C12 -2(2) . . . . ?
N2 C10 C11 C12 177.9(10) . . . . ?
C10 C11 C12 C13 -0.4(18) . . . . ?
C10 C11 C12 C15 -172.0(11) . . . . ?
C15 C12 C13 C8 179.6(9) . . . . ?
C11 C12 C13 C8 7.7(16) . . . . ?
C14 C8 C13 C12 175.8(10) . . . . ?
C9 C8 C13 C12 -11.9(16) . . . . ?
C13 C8 C14 O8 -179.0(10) . . . . ?
C9 C8 C14 O8 8.6(16) . . . . ?
C13 C8 C14 O7 5.3(16) . . . . ?
C9 C8 C14 O7 -167.1(9) . . . . ?
C13 C12 C15 O5 178.5(9) . . . . ?
C11 C12 C15 O5 -10.1(15) . . . . ?
C13 C12 C15 O6 21.3(14) . . . . ?
C11 C12 C15 O6 -167.3(9) . . . . ?
C21 C16 C17 C18 4.2(16) . . . . ?
C23 C16 C17 C18 176.9(8) . . . . ?
C16 C17 C18 N3 -175.9(10) . . . . ?
C16 C17 C18 C19 -8.6(16) . . . . ?
N3 C18 C19 C20 177.4(10) . . . . ?
C17 C18 C19 C20 11.1(17) . . . . ?
C18 C19 C20 C21 -9.5(17) . . . . ?
C18 C19 C20 C22 170.6(8) . . . . ?
C17 C16 C21 C20 -2.4(15) . . . . ?
C23 C16 C21 C20 -175.7(8) . . . . ?
C19 C20 C21 C16 5.2(16) . . . . ?
C22 C20 C21 C16 -174.9(8) . . . . ?
C19 C20 C22 O12 -177.6(12) . . . . ?
C21 C20 C22 O12 2.5(13) . . . . ?
C19 C20 C22 O11 7.9(13) . . . . ?
C21 C20 C22 O11 -172.0(7) . . . . ?
C17 C16 C23 O9 -167.0(10) . . . . ?
C21 C16 C23 O9 6.0(13) . . . . ?
C17 C16 C23 O10 17.7(12) . . . . ?
C21 C16 C23 O10 -169.2(8) . . . . ?
C2 C3 C24 O4 173.5(9) . . . . ?
C4 C3 C24 O4 -4.9(16) . . . . ?
C2 C3 C24 O3 -17.0(15) . . . . ?
C4 C3 C24 O3 164.7(9) . . . . ?
O2 C7 O1 Zn1 20.1(14) . . . . ?
C1 C7 O1 Zn1 -174.8(5) . . . . ?
O13 Zn1 O1 C7 162.9(6) . . . . ?
O10 Zn1 O1 C7 -15.3(10) . . . . ?
O7 Zn1 O1 C7 -93.2(6) 3 . . . ?
O11 Zn1 O1 C7 68.2(6) 6 . . . ?
Zn2 Zn1 O1 C7 -6.2(6) . . . . ?
O1 C7 O2 Zn2 -23.0(15) . . . . ?
C1 C7 O2 Zn2 173.2(5) . . . . ?
O12 Zn2 O2 C7 -73.5(8) 6 . . . ?
O14 Zn2 O2 C7 -170.6(8) . . . . ?
O9 Zn2 O2 C7 22.1(13) . . . . ?
O8 Zn2 O2 C7 83.0(8) 3 . . . ?
Zn1 Zn2 O2 C7 11.9(8) . . . . ?
O4 C24 O3 Zn3 1.9(17) . . . . ?
C3 C24 O3 Zn3 -167.9(7) . . . . ?
O5 Zn3 O3 C24 65.4(11) 5_556 . . . ?
O15 Zn3 O3 C24 162.4(11) . . . . ?
O4 Zn3 O3 C24 -17.8(16) 4_566 . . . ?
O6 Zn3 O3 C24 -92.3(11) 2_565 . . . ?
Zn3 Zn3 O3 C24 -5.5(10) 4_566 . . . ?
O3 C24 O4 Zn3 6.3(15) . . . 4_566 ?
C3 C24 O4 Zn3 175.0(7) . . . 4_566 ?
O6 C15 O5 Zn3 -9.7(17) . . . 6_556 ?
C12 C15 O5 Zn3 -167.5(8) . . . 6_556 ?
O5 C15 O6 Zn3 4.0(12) . . . 3_455 ?
C12 C15 O6 Zn3 163.5(6) . . . 3_455 ?
O8 C14 O7 Zn1 -6.3(14) . . . 2 ?
C8 C14 O7 Zn1 169.2(6) . . . 2 ?
O7 C14 O8 Zn2 2.9(18) . . . 2 ?
C8 C14 O8 Zn2 -172.3(7) . . . 2 ?
O10 C23 O9 Zn2 -13.2(14) . . . . ?
C16 C23 O9 Zn2 172.8(5) . . . . ?
O12 Zn2 O9 C23 93.4(8) 6 . . . ?
O14 Zn2 O9 C23 -170.1(8) . . . . ?
O2 Zn2 O9 C23 -3.1(13) . . . . ?
O8 Zn2 O9 C23 -64.9(8) 3 . . . ?
Zn1 Zn2 O9 C23 7.3(7) . . . . ?
O9 C23 O10 Zn1 10.1(13) . . . . ?
C16 C23 O10 Zn1 -175.4(5) . . . . ?
O13 Zn1 O10 C23 -171.7(6) . . . . ?
O7 Zn1 O10 C23 85.1(6) 3 . . . ?
O1 Zn1 O10 C23 6.4(11) . . . . ?
O11 Zn1 O10 C23 -76.5(6) 6 . . . ?
Zn2 Zn1 O10 C23 -2.5(6) . . . . ?
O12 C22 O11 Zn1 12.3(14) . . . 5 ?
C20 C22 O11 Zn1 -173.8(5) . . . 5 ?
O11 C22 O12 Zn2 -13.9(15) . . . 5 ?
C20 C22 O12 Zn2 173.3(6) . . . 5 ?
C4 C5 N1 N2 -171.4(11) . . . . ?
C6 C5 N1 N2 5.8(15) . . . . ?
C5 N1 N2 C10 -179.5(8) . . . . ?
C11 C10 N2 N1 -5.4(18) . . . . ?
C9 C10 N2 N1 174.7(11) . . . . ?
C19 C18 N3 N3 19.5(18) . . . 4_665 ?
C17 C18 N3 N3 -173.7(10) . . . 4_665 ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        27.26
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.859
_refine_diff_density_min         -3.112
_refine_diff_density_rms         0.117


# 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 -0.006 -0.004 -0.018 6505 2074 ' '
_platon_squeeze_details          
;
;
####################################################################### 
# 
# 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_FJI-7
_database_code_depnum_ccdc_archive 'CCDC 1021732'
_audit_update_record             
;
2014-08-29 deposited with the CCDC.
2016-12-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H20 N4 O20 Zn4'
_chemical_formula_weight         1042.00

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           trigonal
_symmetry_space_group_name_H-M   R-3

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'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'
'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'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-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'
'-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'

_cell_length_a                   38.569(9)
_cell_length_b                   38.569(9)
_cell_length_c                   28.647(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     36906(17)
_cell_formula_units_Z            18
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    22908
_cell_measurement_theta_min      2.1504
_cell_measurement_theta_max      27.6336

_exptl_crystal_description       Prism
_exptl_crystal_colour            Orange
_exptl_crystal_size_max          0.6000
_exptl_crystal_size_mid          0.6000
_exptl_crystal_size_min          0.5000
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.844
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             9360
_exptl_absorpt_coefficient_mu    1.197
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8673
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            66016
_diffrn_reflns_av_R_equivalents  0.0584
_diffrn_reflns_av_sigmaI/netI    0.0507
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.15
_diffrn_reflns_theta_max         25.00
_reflns_number_total             14309
_reflns_number_gt                10914
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.3685P)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         14309
_refine_ls_number_parameters     541
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.1442
_refine_ls_R_factor_gt           0.1307
_refine_ls_wR_factor_ref         0.4265
_refine_ls_wR_factor_gt          0.4007
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.004
_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 -0.28056(2) 0.24205(2) 0.45337(3) 0.0417(3) Uani 1 1 d D . .
Zn2 Zn -0.26135(2) 0.21700(2) 0.54392(3) 0.0409(3) Uani 1 1 d D . .
Zn3 Zn -0.03034(2) 0.23275(2) 0.54976(3) 0.0398(3) Uani 1 1 d D . .
Zn4 Zn 0.01533(2) 0.25878(2) 0.46014(3) 0.0393(3) Uani 1 1 d D . .
C1 C -0.1582(2) 0.2618(2) 0.4562(3) 0.0500(17) Uani 1 1 d . . .
C2 C -0.1502(3) 0.2786(4) 0.4123(3) 0.085(4) Uani 1 1 d . . .
H2A H -0.1696 0.2826 0.3966 0.102 Uiso 1 1 calc R . .
C3 C -0.1147(3) 0.2894(3) 0.3914(3) 0.067(2) Uani 1 1 d . . .
C4 C -0.0858(2) 0.2842(3) 0.4131(3) 0.063(2) Uani 1 1 d . . .
H4A H -0.0613 0.2915 0.3976 0.076 Uiso 1 1 calc R . .
C5 C -0.0926(2) 0.2680(3) 0.4585(3) 0.0534(19) Uani 1 1 d . . .
C6 C -0.1299(2) 0.2570(3) 0.4796(3) 0.057(2) Uani 1 1 d . . .
H6A H -0.1354 0.2462 0.5102 0.068 Uiso 1 1 calc R . .
C7 C -0.1977(3) 0.2491(3) 0.4772(3) 0.064(2) Uani 1 1 d . . .
C8 C -0.0633(2) 0.2596(3) 0.4817(3) 0.060(2) Uani 1 1 d . . .
C9 C -0.0707(3) 0.3383(4) 0.2854(4) 0.080(3) Uani 1 1 d . . .
C10 C -0.0986(3) 0.3449(3) 0.2636(3) 0.068(3) Uani 1 1 d . . .
H10A H -0.1236 0.3368 0.2781 0.081 Uiso 1 1 calc R . .
C11 C -0.0899(2) 0.3639(3) 0.2189(3) 0.058(2) Uani 1 1 d . . .
C12 C -0.0539(2) 0.3749(3) 0.1993(3) 0.0514(18) Uani 1 1 d . . .
H12A H -0.0484 0.3864 0.1690 0.062 Uiso 1 1 calc R . .
C13 C -0.0244(3) 0.3700(3) 0.2222(3) 0.063(2) Uani 1 1 d . . .
C14 C -0.0336(3) 0.3511(3) 0.2646(3) 0.070(3) Uani 1 1 d . . .
H14A H -0.0144 0.3467 0.2802 0.084 Uiso 1 1 calc R . .
C15 C -0.1201(2) 0.3708(2) 0.1967(2) 0.0430(15) Uani 1 1 d . . .
C16 C 0.0161(2) 0.3839(3) 0.2012(3) 0.055(2) Uani 1 1 d . . .
C17 C -0.0805(2) 0.1369(2) 0.4487(3) 0.056(2) Uani 1 1 d . . .
C18 C -0.0724(3) 0.1275(3) 0.4070(4) 0.086(4) Uani 1 1 d . . .
H18A H -0.0480 0.1458 0.3922 0.103 Uiso 1 1 calc R . .
C19 C -0.0986(3) 0.0916(3) 0.3839(4) 0.086(4) Uani 1 1 d . . .
C20 C -0.1356(3) 0.0666(3) 0.4019(3) 0.069(3) Uani 1 1 d . . .
H20A H -0.1555 0.0448 0.3844 0.083 Uiso 1 1 calc R . .
C21 C -0.1434(2) 0.0746(2) 0.4478(3) 0.060(2) Uani 1 1 d . . .
C22 C -0.1165(3) 0.1086(2) 0.4711(3) 0.057(2) Uani 1 1 d . . .
H22A H -0.1220 0.1132 0.5021 0.068 Uiso 1 1 calc R . .
C23 C -0.0526(3) 0.1745(2) 0.4716(3) 0.0557(19) Uani 1 1 d . . .
C24 C -0.1827(2) 0.0453(2) 0.4691(3) 0.0501(18) Uani 1 1 d . . .
C25 C -0.0166(3) 0.1100(3) 0.2572(3) 0.082(3) Uani 1 1 d . . .
H25A H 0.0042 0.1322 0.2734 0.098 Uiso 1 1 calc R . .
C26 C -0.0091(3) 0.0994(2) 0.2140(3) 0.061(2) Uani 1 1 d . . .
C27 C -0.0409(3) 0.0655(2) 0.1904(3) 0.065(2) Uani 1 1 d . . .
H27A H -0.0365 0.0581 0.1603 0.078 Uiso 1 1 calc R . .
C28 C -0.0763(3) 0.0446(3) 0.2108(3) 0.064(2) Uani 1 1 d . . .
C29 C -0.0850(3) 0.0536(3) 0.2546(4) 0.082(3) Uani 1 1 d . . .
H29A H -0.1103 0.0372 0.2689 0.099 Uiso 1 1 calc R . .
C30 C -0.0548(3) 0.0883(3) 0.2771(3) 0.071(3) Uani 1 1 d . . .
C31 C 0.0317(2) 0.1223(2) 0.1949(4) 0.061(2) Uani 1 1 d . . .
C32 C -0.1112(2) 0.0054(2) 0.1875(3) 0.058(2) Uani 1 1 d . . .
N1 N -0.1091(2) 0.3081(3) 0.3454(3) 0.080(3) Uani 1 1 d . . .
N2 N -0.0750(3) 0.3205(3) 0.3289(3) 0.085(3) Uani 1 1 d . . .
N3 N -0.0921(3) 0.0803(3) 0.3395(3) 0.102(4) Uani 1 1 d . . .
N4 N -0.0588(3) 0.1009(3) 0.3206(3) 0.099(3) Uani 1 1 d . . .
O1 O -0.22376(19) 0.2503(2) 0.4522(2) 0.0667(17) Uani 1 1 d . . .
O2 O -0.20582(18) 0.2337(2) 0.5186(2) 0.0680(17) Uani 1 1 d . . .
O3 O -0.03417(16) 0.2658(2) 0.4566(2) 0.0650(16) Uani 1 1 d . . .
O4 O -0.06938(17) 0.2477(2) 0.52313(19) 0.0603(15) Uani 1 1 d . . .
O5 O -0.14876(16) 0.36628(18) 0.22137(19) 0.0559(14) Uani 1 1 d . . .
O6 O -0.11279(16) 0.38497(18) 0.1564(2) 0.0626(15) Uani 1 1 d . . .
O7 O 0.02151(18) 0.3998(2) 0.1601(2) 0.0627(15) Uani 1 1 d . . .
O8 O 0.04045(17) 0.38387(19) 0.2257(2) 0.0632(16) Uani 1 1 d . . .
O9 O -0.02303(16) 0.20169(18) 0.44746(19) 0.0596(14) Uani 1 1 d . . .
O10 O -0.06182(17) 0.18077(18) 0.5125(2) 0.0678(17) Uani 1 1 d . . .
O11 O -0.19000(18) 0.05338(16) 0.5097(2) 0.0649(16) Uani 1 1 d . . .
O12 O -0.20484(18) 0.01670(15) 0.4457(2) 0.0654(17) Uani 1 1 d . . .
O13 O 0.05776(17) 0.14798(18) 0.2193(2) 0.0620(15) Uani 1 1 d . . .
O14 O 0.03725(19) 0.11451(19) 0.1527(3) 0.0779(19) Uani 1 1 d . . .
O15 O -0.10391(16) -0.00020(19) 0.1473(2) 0.0712(18) Uani 1 1 d . . .
O16 O -0.14018(16) -0.01415(18) 0.2131(2) 0.0621(15) Uani 1 1 d . . .
O17 O -0.2846(2) 0.2560(2) 0.38763(17) 0.0735(19) Uani 1 1 d D . .
H17A H -0.2691 0.2540 0.3655 0.088 Uiso 1 1 d R . .
H17B H -0.3018 0.2644 0.3799 0.088 Uiso 1 1 d R . .
O18 O -0.2566(2) 0.2036(2) 0.60928(19) 0.091(2) Uani 1 1 d D . .
H18B H -0.2712 0.2066 0.6318 0.109 Uiso 1 1 d R . .
H18C H -0.2400 0.1944 0.6166 0.109 Uiso 1 1 d R . .
O19 O -0.05326(17) 0.21480(19) 0.61260(16) 0.0632(16) Uani 1 1 d D . .
H19A H -0.0396 0.2097 0.6344 0.076 Uiso 1 1 d R . .
H19B H -0.0774 0.2118 0.6195 0.076 Uiso 1 1 d R . .
O20 O 0.03586(19) 0.2740(2) 0.39568(18) 0.0714(18) Uani 1 1 d D . .
H20B H 0.0193 0.2728 0.3728 0.086 Uiso 1 1 d R . .
H20C H 0.0617 0.2822 0.3892 0.086 Uiso 1 1 d R . .


_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 O17 1.986(5) . ?
Zn1 O15 1.995(6) 5_455 ?
Zn1 O14 2.035(6) 6_455 ?
Zn1 O1 2.051(6) . ?
Zn1 O5 2.068(5) 17_445 ?
Zn1 Zn2 2.9880(13) . ?
Zn2 O18 1.975(5) . ?
Zn2 O6 2.017(5) 17_445 ?
Zn2 O13 2.018(6) 6_455 ?
Zn2 O2 2.037(5) . ?
Zn2 O16 2.070(5) 5_455 ?
Zn3 O19 1.972(4) . ?
Zn3 O4 2.013(6) . ?
Zn3 O10 2.048(6) . ?
Zn3 O8 2.065(6) 6_455 ?
Zn3 O12 2.069(5) 11_556 ?
Zn3 Zn4 2.9888(13) . ?
Zn4 O9 1.978(6) . ?
Zn4 O20 1.979(5) . ?
Zn4 O7 2.016(6) 6_455 ?
Zn4 O11 2.031(5) 11_556 ?
Zn4 O3 2.060(6) . ?
C1 C6 1.369(11) . ?
C1 C2 1.380(11) . ?
C1 C7 1.475(11) . ?
C2 C3 1.354(11) . ?
C2 H2A 0.9500 . ?
C3 C4 1.377(11) . ?
C3 N1 1.466(10) . ?
C4 C5 1.409(11) . ?
C4 H4A 0.9500 . ?
C5 C6 1.415(10) . ?
C5 C8 1.478(10) . ?
C6 H6A 0.9500 . ?
C7 O1 1.253(10) . ?
C7 O2 1.295(10) . ?
C8 O4 1.252(11) . ?
C8 O3 1.253(10) . ?
C9 C10 1.372(12) . ?
C9 C14 1.392(13) . ?
C9 N2 1.393(13) . ?
C10 C11 1.429(11) . ?
C10 H10A 0.9500 . ?
C11 C12 1.352(11) . ?
C11 C15 1.467(10) . ?
C12 C13 1.407(10) . ?
C12 H12A 0.9500 . ?
C13 C14 1.368(12) . ?
C13 C16 1.499(10) . ?
C14 H14A 0.9500 . ?
C15 O6 1.246(9) . ?
C15 O5 1.247(9) . ?
C16 O8 1.175(10) . ?
C16 O7 1.295(10) . ?
C17 C18 1.329(12) . ?
C17 C22 1.421(11) . ?
C17 C23 1.462(10) . ?
C18 C19 1.404(13) . ?
C18 H18A 0.9500 . ?
C19 C20 1.364(13) . ?
C19 N3 1.408(12) . ?
C20 C21 1.415(12) . ?
C20 H20A 0.9500 . ?
C21 C22 1.371(11) . ?
C21 C24 1.494(10) . ?
C22 H22A 0.9500 . ?
C23 O10 1.284(10) . ?
C23 O9 1.297(10) . ?
C24 O12 1.206(9) . ?
C24 O11 1.272(10) . ?
C25 C26 1.378(12) . ?
C25 C30 1.401(12) . ?
C25 H25A 0.9500 . ?
C26 C27 1.438(11) . ?
C26 C31 1.472(12) . ?
C27 C28 1.323(13) . ?
C27 H27A 0.9500 . ?
C28 C29 1.390(14) . ?
C28 C32 1.583(11) . ?
C29 C30 1.416(11) . ?
C29 H29A 0.9500 . ?
C30 N4 1.372(12) . ?
C31 O13 1.219(10) . ?
C31 O14 1.289(12) . ?
C32 O16 1.230(10) . ?
C32 O15 1.230(10) . ?
N1 N2 1.246(11) . ?
N3 N4 1.248(11) . ?
O5 Zn1 2.068(5) 18 ?
O6 Zn2 2.017(5) 18 ?
O7 Zn4 2.016(6) 8_554 ?
O8 Zn3 2.065(6) 8_554 ?
O11 Zn4 2.031(5) 12_556 ?
O12 Zn3 2.069(5) 12_556 ?
O13 Zn2 2.018(6) 8_554 ?
O14 Zn1 2.035(6) 8_554 ?
O15 Zn1 1.995(6) 9_444 ?
O16 Zn2 2.070(5) 9_444 ?
O17 H17A 0.9000 . ?
O17 H17B 0.8999 . ?
O18 H18B 0.9000 . ?
O18 H18C 0.9001 . ?
O19 H19A 0.8999 . ?
O19 H19B 0.9000 . ?
O20 H20B 0.9001 . ?
O20 H20C 0.9000 . ?

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
O17 Zn1 O15 103.2(3) . 5_455 ?
O17 Zn1 O14 102.6(3) . 6_455 ?
O15 Zn1 O14 87.8(3) 5_455 6_455 ?
O17 Zn1 O1 99.5(3) . . ?
O15 Zn1 O1 157.3(3) 5_455 . ?
O14 Zn1 O1 86.3(3) 6_455 . ?
O17 Zn1 O5 99.4(3) . 17_445 ?
O15 Zn1 O5 90.8(3) 5_455 17_445 ?
O14 Zn1 O5 157.7(3) 6_455 17_445 ?
O1 Zn1 O5 86.4(3) . 17_445 ?
O17 Zn1 Zn2 167.57(19) . . ?
O15 Zn1 Zn2 88.23(19) 5_455 . ?
O14 Zn1 Zn2 82.5(2) 6_455 . ?
O1 Zn1 Zn2 69.29(16) . . ?
O5 Zn1 Zn2 75.23(15) 17_445 . ?
O18 Zn2 O6 103.3(3) . 17_445 ?
O18 Zn2 O13 98.6(3) . 6_455 ?
O6 Zn2 O13 158.0(3) 17_445 6_455 ?
O18 Zn2 O2 101.5(3) . . ?
O6 Zn2 O2 88.1(3) 17_445 . ?
O13 Zn2 O2 88.1(3) 6_455 . ?
O18 Zn2 O16 98.7(3) . 5_455 ?
O6 Zn2 O16 89.6(3) 17_445 5_455 ?
O13 Zn2 O16 86.5(3) 6_455 5_455 ?
O2 Zn2 O16 159.6(2) . 5_455 ?
O18 Zn2 Zn1 168.0(3) . . ?
O6 Zn2 Zn1 82.82(18) 17_445 . ?
O13 Zn2 Zn1 75.47(17) 6_455 . ?
O2 Zn2 Zn1 88.91(17) . . ?
O16 Zn2 Zn1 70.71(16) 5_455 . ?
O19 Zn3 O4 100.3(2) . . ?
O19 Zn3 O10 100.9(3) . . ?
O4 Zn3 O10 85.5(3) . . ?
O19 Zn3 O8 103.3(2) . 6_455 ?
O4 Zn3 O8 88.8(3) . 6_455 ?
O10 Zn3 O8 155.7(2) . 6_455 ?
O19 Zn3 O12 98.9(3) . 11_556 ?
O4 Zn3 O12 160.7(2) . 11_556 ?
O10 Zn3 O12 88.9(3) . 11_556 ?
O8 Zn3 O12 88.7(3) 6_455 11_556 ?
O19 Zn3 Zn4 170.89(19) . . ?
O4 Zn3 Zn4 88.74(15) . . ?
O10 Zn3 Zn4 80.97(17) . . ?
O8 Zn3 Zn4 75.30(16) 6_455 . ?
O12 Zn3 Zn4 72.13(16) 11_556 . ?
O9 Zn4 O20 97.2(3) . . ?
O9 Zn4 O7 161.1(2) . 6_455 ?
O20 Zn4 O7 101.6(3) . 6_455 ?
O9 Zn4 O11 90.0(3) . 11_556 ?
O20 Zn4 O11 104.1(3) . 11_556 ?
O7 Zn4 O11 88.2(3) 6_455 11_556 ?
O9 Zn4 O3 84.9(3) . . ?
O20 Zn4 O3 100.1(3) . . ?
O7 Zn4 O3 89.0(3) 6_455 . ?
O11 Zn4 O3 155.7(3) 11_556 . ?
O9 Zn4 Zn3 78.27(16) . . ?
O20 Zn4 Zn3 169.2(2) . . ?
O7 Zn4 Zn3 82.79(16) 6_455 . ?
O11 Zn4 Zn3 85.80(18) 11_556 . ?
O3 Zn4 Zn3 69.92(19) . . ?
C6 C1 C2 120.2(7) . . ?
C6 C1 C7 121.2(7) . . ?
C2 C1 C7 118.6(7) . . ?
C3 C2 C1 120.1(7) . . ?
C3 C2 H2A 119.9 . . ?
C1 C2 H2A 119.9 . . ?
C2 C3 C4 121.5(8) . . ?
C2 C3 N1 115.2(7) . . ?
C4 C3 N1 123.2(7) . . ?
C3 C4 C5 119.8(7) . . ?
C3 C4 H4A 120.1 . . ?
C5 C4 H4A 120.1 . . ?
C6 C5 C4 117.5(7) . . ?
C6 C5 C8 121.1(7) . . ?
C4 C5 C8 121.2(7) . . ?
C1 C6 C5 120.8(7) . . ?
C1 C6 H6A 119.6 . . ?
C5 C6 H6A 119.6 . . ?
O1 C7 O2 121.8(8) . . ?
O1 C7 C1 118.0(8) . . ?
O2 C7 C1 119.8(7) . . ?
O4 C8 O3 126.7(7) . . ?
O4 C8 C5 118.9(7) . . ?
O3 C8 C5 114.4(8) . . ?
C10 C9 C14 120.0(9) . . ?
C10 C9 N2 126.0(9) . . ?
C14 C9 N2 113.9(8) . . ?
C9 C10 C11 119.9(8) . . ?
C9 C10 H10A 120.1 . . ?
C11 C10 H10A 120.1 . . ?
C12 C11 C10 118.2(7) . . ?
C12 C11 C15 123.2(7) . . ?
C10 C11 C15 118.5(7) . . ?
C11 C12 C13 122.5(7) . . ?
C11 C12 H12A 118.8 . . ?
C13 C12 H12A 118.8 . . ?
C14 C13 C12 118.1(7) . . ?
C14 C13 C16 119.8(7) . . ?
C12 C13 C16 122.1(7) . . ?
C13 C14 C9 121.1(8) . . ?
C13 C14 H14A 119.4 . . ?
C9 C14 H14A 119.4 . . ?
O6 C15 O5 125.4(6) . . ?
O6 C15 C11 116.9(6) . . ?
O5 C15 C11 117.2(6) . . ?
O8 C16 O7 127.2(7) . . ?
O8 C16 C13 116.7(7) . . ?
O7 C16 C13 115.4(7) . . ?
C18 C17 C22 118.0(7) . . ?
C18 C17 C23 121.2(7) . . ?
C22 C17 C23 120.7(7) . . ?
C17 C18 C19 122.8(8) . . ?
C17 C18 H18A 118.6 . . ?
C19 C18 H18A 118.6 . . ?
C20 C19 N3 114.1(9) . . ?
C20 C19 C18 120.0(8) . . ?
N3 C19 C18 125.4(9) . . ?
C19 C20 C21 117.3(8) . . ?
C19 C20 H20A 121.3 . . ?
C21 C20 H20A 121.3 . . ?
C22 C21 C20 121.3(7) . . ?
C22 C21 C24 121.3(7) . . ?
C20 C21 C24 117.4(7) . . ?
C21 C22 C17 119.6(7) . . ?
C21 C22 H22A 120.2 . . ?
C17 C22 H22A 120.2 . . ?
O10 C23 O9 123.3(7) . . ?
O10 C23 C17 117.5(7) . . ?
O9 C23 C17 118.5(7) . . ?
O12 C24 O11 126.1(7) . . ?
O12 C24 C21 116.9(7) . . ?
O11 C24 C21 117.0(7) . . ?
C26 C25 C30 120.1(8) . . ?
C26 C25 H25A 119.9 . . ?
C30 C25 H25A 119.9 . . ?
C25 C26 C27 118.9(8) . . ?
C25 C26 C31 118.4(8) . . ?
C27 C26 C31 122.7(8) . . ?
C28 C27 C26 119.8(8) . . ?
C28 C27 H27A 120.1 . . ?
C26 C27 H27A 120.1 . . ?
C27 C28 C29 123.4(8) . . ?
C27 C28 C32 121.5(8) . . ?
C29 C28 C32 115.0(8) . . ?
C28 C29 C30 117.5(10) . . ?
C28 C29 H29A 121.3 . . ?
C30 C29 H29A 121.3 . . ?
N4 C30 C25 115.4(8) . . ?
N4 C30 C29 124.2(9) . . ?
C25 C30 C29 120.1(9) . . ?
O13 C31 O14 124.1(8) . . ?
O13 C31 C26 118.3(9) . . ?
O14 C31 C26 117.5(8) . . ?
O16 C32 O15 132.0(7) . . ?
O16 C32 C28 114.4(7) . . ?
O15 C32 C28 113.6(7) . . ?
N2 N1 C3 113.4(7) . . ?
N1 N2 C9 111.8(8) . . ?
N4 N3 C19 118.8(8) . . ?
N3 N4 C30 115.6(8) . . ?
C7 O1 Zn1 143.0(6) . . ?
C7 O2 Zn2 116.4(5) . . ?
C8 O3 Zn4 138.6(6) . . ?
C8 O4 Zn3 115.8(5) . . ?
C15 O5 Zn1 131.6(5) . 18 ?
C15 O6 Zn2 124.3(5) . 18 ?
C16 O7 Zn4 122.0(5) . 8_554 ?
C16 O8 Zn3 132.5(5) . 8_554 ?
C23 O9 Zn4 131.9(5) . . ?
C23 O10 Zn3 125.1(5) . . ?
C24 O11 Zn4 118.8(5) . 12_556 ?
C24 O12 Zn3 136.8(5) . 12_556 ?
C31 O13 Zn2 135.0(6) . 8_554 ?
C31 O14 Zn1 123.0(6) . 8_554 ?
C32 O15 Zn1 114.5(5) . 9_444 ?
C32 O16 Zn2 133.6(6) . 9_444 ?
Zn1 O17 H17A 119.9 . . ?
Zn1 O17 H17B 120.1 . . ?
H17A O17 H17B 120.0 . . ?
Zn2 O18 H18B 119.9 . . ?
Zn2 O18 H18C 120.1 . . ?
H18B O18 H18C 120.0 . . ?
Zn3 O19 H19A 120.1 . . ?
Zn3 O19 H19B 119.9 . . ?
H19A O19 H19B 120.0 . . ?
Zn4 O20 H20B 119.7 . . ?
Zn4 O20 H20C 120.3 . . ?
H20B O20 H20C 120.0 . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         2.390
_refine_diff_density_min         -1.887
_refine_diff_density_rms         0.179



# 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 -0.010 -0.007 -0.002 24574 7414 ' '
_platon_squeeze_details          
;
;

