# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2018

####################################################################### 
# 
# 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_yy
_database_code_depnum_ccdc_archive 'CCDC 1565025'
_audit_update_record             
;
2018-07-23 deposited with the CCDC.
2018-08-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H38 K N12 O14 Zn2'
_chemical_formula_weight         1200.76

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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Cubic
_symmetry_space_group_name_H-M   'P a -3'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'

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

_cell_length_a                   19.630(5)
_cell_length_b                   19.630(5)
_cell_length_c                   19.630(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.000(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     7564(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2231
_cell_measurement_theta_min      1.8
_cell_measurement_theta_max      25

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.402
_exptl_crystal_size_mid          0.284
_exptl_crystal_size_min          0.234
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.054
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2452
_exptl_absorpt_coefficient_mu    0.743
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.776
_exptl_absorpt_correction_T_max  0.840
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            36445
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_sigmaI/netI    0.0167
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.80
_diffrn_reflns_theta_max         25.00
_reflns_number_total             2231
_reflns_number_gt                1929
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'SMART (Bruker, 1997)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_structure_solution    'SHELXS-97(Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Diamond (Brandenburg and Putz, 2008)'
_computing_publication_material  SHELXL-97

_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 > 2σ(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)+(0.1417P)²+8.5418P] 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         2231
_refine_ls_number_parameters     121
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1430
_refine_ls_R_factor_gt           0.1343
_refine_ls_wR_factor_ref         0.3990
_refine_ls_wR_factor_gt          0.3903
_refine_ls_goodness_of_fit_ref   2.188
_refine_ls_restrained_S_all      2.188
_refine_ls_shift/su_max          0.010
_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 0.89981(4) 0.10019(4) 0.60019(4) 0.0284(7) Uani 1 3 d SU . .
N1 N 0.7428(3) -0.2378(3) 0.4051(3) 0.0383(16) Uani 1 1 d . . .
H1 H 0.7063 -0.2574 0.4192 0.046 Uiso 1 1 calc R . .
N2 N 0.7364(3) -0.3207(3) 0.3246(3) 0.0370(15) Uani 1 1 d . . .
O1 O 0.8088(3) -0.0188(3) 0.6366(3) 0.0505(16) Uani 1 1 d . . .
C8 C 0.7703(4) -0.2639(4) 0.3478(3) 0.0336(16) Uani 1 1 d . . .
C5 C 0.7653(4) -0.1833(4) 0.4445(4) 0.0348(16) Uani 1 1 d . . .
C2 C 0.8024(3) -0.0759(4) 0.5302(3) 0.0321(15) Uani 1 1 d . . .
C3 C 0.8261(4) -0.0802(4) 0.4648(4) 0.048(2) Uani 1 1 d . . .
H3 H 0.8549 -0.0462 0.4487 0.057 Uiso 1 1 calc R . .
O2 O 0.8558(3) 0.0288(3) 0.5473(3) 0.0561(17) Uani 1 1 d . . .
C4 C 0.8093(5) -0.1327(4) 0.4222(4) 0.050(2) Uani 1 1 d . . .
H4 H 0.8272 -0.1344 0.3784 0.059 Uiso 1 1 calc R . .
C1 C 0.8234(3) -0.0189(4) 0.5760(3) 0.0319(15) Uani 1 1 d . . .
C6 C 0.7399(4) -0.1786(4) 0.5104(4) 0.048(2) Uani 1 1 d . . .
H6 H 0.7094 -0.2115 0.5259 0.057 Uiso 1 1 calc R . .
C7 C 0.7586(5) -0.1269(5) 0.5528(4) 0.050(2) Uani 1 1 d . . .
H7 H 0.7421 -0.1257 0.5972 0.060 Uiso 1 1 calc R . .
O3 O 0.8397(3) 0.1603(3) 0.6603(3) 0.086(4) Uani 1 3 d SU . .
C9 C 0.7664(15) 0.1595(15) 0.6326(15) 0.059(7) Uiso 0.33 1 d P . .
K1 K 1.0000 0.0000 0.5000 0.106(3) Uani 1 6 d S . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zn1 0.0284(7) 0.0284(7) 0.0284(7) 0.0000(3) 0.0000(3) 0.0000(3)
N1 0.039(3) 0.039(3) 0.036(3) -0.013(2) 0.017(3) -0.015(3)
N2 0.038(3) 0.035(3) 0.038(3) -0.012(3) 0.007(3) -0.011(3)
O1 0.071(4) 0.048(3) 0.033(3) -0.009(2) 0.011(3) -0.018(3)
C8 0.034(4) 0.032(3) 0.035(4) -0.008(3) 0.005(3) -0.009(3)
C5 0.035(4) 0.040(4) 0.029(3) -0.009(3) 0.005(3) -0.008(3)
C2 0.029(3) 0.037(4) 0.030(3) -0.006(3) 0.003(3) -0.007(3)
C3 0.055(5) 0.046(4) 0.043(4) -0.010(4) 0.018(4) -0.025(4)
O2 0.073(4) 0.059(4) 0.036(3) -0.007(3) 0.001(3) -0.037(3)
C4 0.063(5) 0.050(5) 0.035(4) -0.014(4) 0.024(4) -0.022(4)
C1 0.030(3) 0.036(4) 0.029(3) -0.001(3) 0.005(3) -0.007(3)
C6 0.056(5) 0.049(4) 0.038(4) -0.012(3) 0.021(4) -0.031(4)
C7 0.064(5) 0.057(5) 0.029(4) -0.010(4) 0.018(4) -0.026(4)
O3 0.086(4) 0.086(4) 0.086(4) -0.028(2) 0.028(2) 0.028(2)
K1 0.106(3) 0.106(3) 0.106(3) -0.015(2) 0.015(2) 0.015(2)

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 O2 1.947(5) . ?
Zn1 O2 1.947(5) 7_665 ?
Zn1 O2 1.947(5) 8_646 ?
Zn1 O3 2.045(11) . ?
Zn1 K1 3.4064(15) . ?
N1 C8 1.349(9) . ?
N1 C5 1.392(9) . ?
N2 C8 1.308(9) 10_554 ?
N2 C8 1.375(9) . ?
O1 C1 1.223(9) . ?
C8 N2 1.308(9) 9 ?
C5 C4 1.387(11) . ?
C5 C6 1.389(10) . ?
C2 C3 1.368(10) . ?
C2 C7 1.393(11) . ?
C2 C1 1.493(9) . ?
C3 C4 1.367(11) . ?
O2 C1 1.265(9) . ?
O2 K1 3.031(7) . ?
C6 C7 1.364(11) . ?
O3 C9 1.54(3) 7_665 ?
O3 C9 1.54(3) 8_646 ?
O3 C9 1.54(3) . ?
K1 O2 3.031(7) 8_646 ?
K1 O2 3.031(7) 7_665 ?
K1 O2 3.031(7) 19_646 ?
K1 O2 3.031(7) 13_756 ?
K1 O2 3.031(7) 20_665 ?
K1 Zn1 3.4064(15) 13_756 ?

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 Zn1 O2 99.9(3) . 7_665 ?
O2 Zn1 O2 99.9(3) . 8_646 ?
O2 Zn1 O2 99.9(3) 7_665 8_646 ?
O2 Zn1 O3 117.9(2) . . ?
O2 Zn1 O3 117.9(2) 7_665 . ?
O2 Zn1 O3 117.9(2) 8_646 . ?
O2 Zn1 K1 62.1(2) . . ?
O2 Zn1 K1 62.1(2) 7_665 . ?
O2 Zn1 K1 62.1(2) 8_646 . ?
O3 Zn1 K1 180.00(17) . . ?
C8 N1 C5 128.9(6) . . ?
C8 N2 C8 113.6(6) 10_554 . ?
N2 C8 N1 120.6(6) 9 . ?
N2 C8 N2 126.4(6) 9 . ?
N1 C8 N2 113.0(6) . . ?
C4 C5 C6 118.1(6) . . ?
C4 C5 N1 124.9(6) . . ?
C6 C5 N1 117.0(6) . . ?
C3 C2 C7 117.7(6) . . ?
C3 C2 C1 121.2(6) . . ?
C7 C2 C1 121.1(6) . . ?
C2 C3 C4 122.5(7) . . ?
C1 O2 Zn1 121.2(5) . . ?
C1 O2 K1 118.0(5) . . ?
Zn1 O2 K1 83.3(2) . . ?
C3 C4 C5 119.8(7) . . ?
O1 C1 O2 123.4(6) . . ?
O1 C1 C2 121.5(6) . . ?
O2 C1 C2 115.1(6) . . ?
C7 C6 C5 121.4(7) . . ?
C6 C7 C2 120.5(7) . . ?
C9 O3 C9 109.7(11) 7_665 8_646 ?
C9 O3 C9 109.7(11) 7_665 . ?
C9 O3 C9 109.7(11) 8_646 . ?
C9 O3 Zn1 109.2(12) 7_665 . ?
C9 O3 Zn1 109.2(12) 8_646 . ?
C9 O3 Zn1 109.2(12) . . ?
O2 K1 O2 58.88(17) 8_646 7_665 ?
O2 K1 O2 121.12(17) 8_646 19_646 ?
O2 K1 O2 180.0 7_665 19_646 ?
O2 K1 O2 58.88(17) 8_646 . ?
O2 K1 O2 58.88(17) 7_665 . ?
O2 K1 O2 121.12(17) 19_646 . ?
O2 K1 O2 121.12(17) 8_646 13_756 ?
O2 K1 O2 121.12(17) 7_665 13_756 ?
O2 K1 O2 58.88(17) 19_646 13_756 ?
O2 K1 O2 180.00(19) . 13_756 ?
O2 K1 O2 180.000(1) 8_646 20_665 ?
O2 K1 O2 121.12(17) 7_665 20_665 ?
O2 K1 O2 58.88(17) 19_646 20_665 ?
O2 K1 O2 121.12(17) . 20_665 ?
O2 K1 O2 58.88(17) 13_756 20_665 ?
O2 K1 Zn1 34.58(10) 8_646 . ?
O2 K1 Zn1 34.58(10) 7_665 . ?
O2 K1 Zn1 145.42(10) 19_646 . ?
O2 K1 Zn1 34.58(10) . . ?
O2 K1 Zn1 145.42(10) 13_756 . ?
O2 K1 Zn1 145.42(10) 20_665 . ?
O2 K1 Zn1 145.42(10) 8_646 13_756 ?
O2 K1 Zn1 145.42(10) 7_665 13_756 ?
O2 K1 Zn1 34.58(10) 19_646 13_756 ?
O2 K1 Zn1 145.42(10) . 13_756 ?
O2 K1 Zn1 34.58(10) 13_756 13_756 ?
O2 K1 Zn1 34.58(10) 20_665 13_756 ?
Zn1 K1 Zn1 180.00(2) . 13_756 ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         4.114
_refine_diff_density_min         -2.251
_refine_diff_density_rms         0.264
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 0.000 677 204 ' '
2 0.000 0.500 0.500 677 203 ' '
3 0.500 0.500 0.000 677 204 ' '
4 0.500 1.000 0.500 677 204 ' '
_platon_squeeze_details          
;
;
