# Electronic Supplementary Material (ESI) for ChemComm.
# 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_a-sr
_database_code_depnum_ccdc_archive 'CCDC 1462788'
_audit_update_record             
;
2016-03-09 deposited with the CCDC.
2016-04-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C384 H288 Cu4.80 N288 Zn43.20'
_chemical_formula_weight         12066.00

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Cubic
_symmetry_space_group_name_H-M   Ia-3d

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
'y+3/4, x+1/4, -z+1/4'
'-y+3/4, -x+3/4, -z+3/4'
'y+1/4, -x+1/4, z+3/4'
'-y+1/4, x+3/4, z+1/4'
'x+3/4, z+1/4, -y+1/4'
'-x+1/4, z+3/4, y+1/4'
'-x+3/4, -z+3/4, -y+3/4'
'x+1/4, -z+1/4, y+3/4'
'z+3/4, y+1/4, -x+1/4'
'z+1/4, -y+1/4, x+3/4'
'-z+1/4, y+3/4, x+1/4'
'-z+3/4, -y+3/4, -x+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-x+1/2, y+1, -z+1'
'x+1, -y+1, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1, -x+1, -y+1/2'
'-z+1, -x+1/2, y+1'
'-z+1/2, x+1, -y+1'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1, -x+1'
'y+1, -z+1, -x+1/2'
'-y+1, -z+1/2, x+1'
'y+5/4, x+3/4, -z+3/4'
'-y+5/4, -x+5/4, -z+5/4'
'y+3/4, -x+3/4, z+5/4'
'-y+3/4, x+5/4, z+3/4'
'x+5/4, z+3/4, -y+3/4'
'-x+3/4, z+5/4, y+3/4'
'-x+5/4, -z+5/4, -y+5/4'
'x+3/4, -z+3/4, y+5/4'
'z+5/4, y+3/4, -x+3/4'
'z+3/4, -y+3/4, x+5/4'
'-z+3/4, y+5/4, x+3/4'
'-z+5/4, -y+5/4, -x+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
'-z, -x, -y'
'-z-1/2, x-1/2, y'
'z-1/2, x, -y-1/2'
'z, -x-1/2, y-1/2'
'-y, -z, -x'
'y, -z-1/2, x-1/2'
'-y-1/2, z-1/2, x'
'y-1/2, z, -x-1/2'
'-y-3/4, -x-1/4, z-1/4'
'y-3/4, x-3/4, z-3/4'
'-y-1/4, x-1/4, -z-3/4'
'y-1/4, -x-3/4, -z-1/4'
'-x-3/4, -z-1/4, y-1/4'
'x-1/4, -z-3/4, -y-1/4'
'x-3/4, z-3/4, y-3/4'
'-x-1/4, z-1/4, -y-3/4'
'-z-3/4, -y-1/4, x-1/4'
'-z-1/4, y-1/4, -x-3/4'
'z-1/4, -y-3/4, -x-1/4'
'z-3/4, y-3/4, x-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'x+1/2, -y, z'
'-x, y, z+1/2'
'-z+1/2, -x+1/2, -y+1/2'
'-z, x, y+1/2'
'z, x+1/2, -y'
'z+1/2, -x, y'
'-y+1/2, -z+1/2, -x+1/2'
'y+1/2, -z, x'
'-y, z, x+1/2'
'y, z+1/2, -x'
'-y-1/4, -x+1/4, z+1/4'
'y-1/4, x-1/4, z-1/4'
'-y+1/4, x+1/4, -z-1/4'
'y+1/4, -x-1/4, -z+1/4'
'-x-1/4, -z+1/4, y+1/4'
'x+1/4, -z-1/4, -y+1/4'
'x-1/4, z-1/4, y-1/4'
'-x+1/4, z+1/4, -y-1/4'
'-z-1/4, -y+1/4, x+1/4'
'-z+1/4, y+1/4, -x-1/4'
'z+1/4, -y-1/4, -x+1/4'
'z-1/4, y-1/4, x-1/4'

_cell_length_a                   34.4885(2)
_cell_length_b                   34.4885(2)
_cell_length_c                   34.4885(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     41022.6(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2022
_cell_measurement_theta_min      0.74350
_cell_measurement_theta_max      1.0000

_exptl_crystal_description       Block
_exptl_crystal_colour            Light-green
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.977
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             12086
_exptl_absorpt_coefficient_mu    1.865
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8354
_exptl_absorpt_correction_T_max  0.9462
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 10.4098
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18071
_diffrn_reflns_av_R_equivalents  0.0655
_diffrn_reflns_av_sigmaI/netI    0.0500
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         3.62
_diffrn_reflns_theta_max         74.47
_reflns_number_total             3440
_reflns_number_gt                1724
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    Olex-2
_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)+(0.0924P)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_number_reflns         3440
_refine_ls_number_parameters     131
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.1111
_refine_ls_R_factor_gt           0.0602
_refine_ls_wR_factor_ref         0.1865
_refine_ls_wR_factor_gt          0.1592
_refine_ls_goodness_of_fit_ref   0.928
_refine_ls_restrained_S_all      0.926
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.87558(15) 0.03517(16) 1.07321(14) 0.0732(13) Uani 1 1 d . A .
H1 H 0.8657 0.0542 1.0895 0.088 Uiso 1 1 calc R . .
C2 C 0.90413(19) -0.01502(17) 1.05365(17) 0.0918(18) Uani 1 1 d . A .
H2 H 0.9181 -0.0381 1.0530 0.110 Uiso 1 1 calc R . .
C3 C 0.88980(19) 0.00326(18) 1.02221(15) 0.0885(17) Uani 1 1 d D . .
C4 C 0.8996(5) -0.0117(4) 0.9835(2) 0.1132(14) Uani 0.553(7) 1 d PDU A 1
H4 H 0.9148 -0.0339 0.9835 0.136 Uiso 0.553(7) 1 calc PR A 1
C5 C 0.8515(4) 0.0443(3) 0.9213(3) 0.1132(14) Uani 0.553(7) 1 d PDU A 1
H5 H 0.8503 0.0274 0.9003 0.136 Uiso 0.553(7) 1 calc PR A 1
N3 N 0.8906(3) 0.0010(3) 0.9494(2) 0.1132(14) Uani 0.553(7) 1 d PDU A 1
N4 N 0.8698(6) 0.0348(4) 0.9528(3) 0.1132(14) Uani 0.553(7) 1 d PDU A 1
C4A C 0.8871(6) 0.0009(5) 0.9800(2) 0.1132(14) Uani 0.447(7) 1 d PDU A 2
H4A H 0.8939 -0.0218 0.9671 0.136 Uiso 0.447(7) 1 calc PR A 2
C5A C 0.8592(5) 0.0522(4) 0.9049(4) 0.1132(14) Uani 0.447(7) 1 d PDU A 2
H5A H 0.8618 0.0525 0.8781 0.136 Uiso 0.447(7) 1 calc PR A 2
N3A N 0.8752(7) 0.0308(5) 0.9610(3) 0.1132(14) Uani 0.447(7) 1 d PDU A 2
N4A N 0.8796(4) 0.0253(4) 0.9217(3) 0.1132(14) Uani 0.447(7) 1 d PDU A 2
C6 C 0.8327(2) 0.0823(2) 0.91958(19) 0.104(2) Uani 1 1 d D . .
C7 C 0.8096(2) 0.1020(2) 0.89400(18) 0.109(2) Uani 1 1 d . A .
H7 H 0.8065 0.0960 0.8679 0.131 Uiso 1 1 calc R . .
C8 C 0.80437(15) 0.12825(17) 0.94970(16) 0.0795(14) Uani 1 1 d . . .
H8 H 0.7970 0.1451 0.9694 0.095 Uiso 1 1 calc R A .
N1 N 0.87100(13) 0.03601(13) 1.03499(13) 0.0788(12) Uani 1 1 d . A .
N2 N 0.89542(14) 0.00481(12) 1.08614(13) 0.0849(13) Uani 1 1 d . . .
N5 N 0.82826(13) 0.09881(13) 0.95519(12) 0.0795(12) Uani 1 1 d . A .
N6 N 0.79177(12) 0.13149(14) 0.91295(13) 0.0800(12) Uani 1 1 d . A .
Zn1 Zn 0.859912(19) 0.08173(2) 1.000982(19) 0.0735(3) Uani 0.90 1 d P . .
Cu1 Cu 0.859912(19) 0.08173(2) 1.000982(19) 0.0735(3) Uani 0.10 1 d P . .


_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 N1 1.328(6) . ?
C1 N2 1.328(6) . ?
C1 H1 0.9300 . ?
C2 N2 1.347(7) . ?
C2 C3 1.348(8) . ?
C2 H2 0.9300 . ?
C3 N1 1.375(7) . ?
C3 C4A 1.460(9) . ?
C3 C4 1.471(8) . ?
C4 N3 1.291(11) . ?
C4 H4 0.9300 . ?
C5 N4 1.300(12) . ?
C5 C6 1.462(8) . ?
C5 H5 0.9300 . ?
N3 N4 1.374(10) . ?
N4 Zn1 2.345(11) . ?
C4A N3A 1.291(13) . ?
C4A H4A 0.9300 . ?
C5A N4A 1.301(12) . ?
C5A C6 1.471(9) . ?
C5A H5A 0.9300 . ?
N3A N4A 1.378(10) . ?
N3A Zn1 2.295(13) . ?
C6 N5 1.362(7) . ?
C6 C7 1.369(8) . ?
C7 N6 1.357(7) . ?
C7 H7 0.9300 . ?
C8 N5 1.321(6) . ?
C8 N6 1.345(6) . ?
C8 H8 0.9300 . ?
N1 Zn1 2.002(4) . ?
N2 Cu1 2.030(5) 57_667 ?
N2 Zn1 2.030(5) 57_667 ?
N5 Zn1 2.008(4) . ?
N6 Cu1 2.052(4) 71_567 ?
N6 Zn1 2.052(4) 71_567 ?
Zn1 N2 2.030(5) 53_766 ?
Zn1 N6 2.052(4) 93_755 ?

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
N1 C1 N2 114.3(5) . . ?
N1 C1 H1 122.8 . . ?
N2 C1 H1 122.8 . . ?
N2 C2 C3 110.5(5) . . ?
N2 C2 H2 124.8 . . ?
C3 C2 H2 124.8 . . ?
C2 C3 N1 107.4(5) . . ?
C2 C3 C4A 142.9(8) . . ?
N1 C3 C4A 109.7(8) . . ?
C2 C3 C4 118.9(7) . . ?
N1 C3 C4 133.4(7) . . ?
C4A C3 C4 24.4(7) . . ?
N3 C4 C3 130.8(10) . . ?
N3 C4 H4 114.6 . . ?
C3 C4 H4 114.6 . . ?
N4 C5 C6 118.5(10) . . ?
N4 C5 H5 120.8 . . ?
C6 C5 H5 120.8 . . ?
C4 N3 N4 109.5(9) . . ?
C5 N4 N3 113.4(9) . . ?
C5 N4 Zn1 110.3(7) . . ?
N3 N4 Zn1 136.3(8) . . ?
N3A C4A C3 118.8(12) . . ?
N3A C4A H4A 120.6 . . ?
C3 C4A H4A 120.6 . . ?
N4A C5A C6 133.4(12) . . ?
N4A C5A H5A 113.3 . . ?
C6 C5A H5A 113.3 . . ?
C4A N3A N4A 110.8(11) . . ?
C4A N3A Zn1 112.3(8) . . ?
N4A N3A Zn1 136.2(11) . . ?
C5A N4A N3A 106.2(11) . . ?
N5 C6 C7 108.0(5) . . ?
N5 C6 C5 112.8(7) . . ?
C7 C6 C5 136.7(8) . . ?
N5 C6 C5A 132.4(8) . . ?
C7 C6 C5A 119.3(8) . . ?
C5 C6 C5A 26.9(8) . . ?
N6 C7 C6 108.9(6) . . ?
N6 C7 H7 125.5 . . ?
C6 C7 H7 125.5 . . ?
N5 C8 N6 113.6(5) . . ?
N5 C8 H8 123.2 . . ?
N6 C8 H8 123.2 . . ?
C1 N1 C3 104.1(4) . . ?
C1 N1 Zn1 128.4(4) . . ?
C3 N1 Zn1 123.3(3) . . ?
C1 N2 C2 103.7(5) . . ?
C1 N2 Cu1 125.8(4) . 57_667 ?
C2 N2 Cu1 128.7(4) . 57_667 ?
C1 N2 Zn1 125.8(4) . 57_667 ?
C2 N2 Zn1 128.7(4) . 57_667 ?
Cu1 N2 Zn1 0.00(4) 57_667 57_667 ?
C8 N5 C6 105.2(5) . . ?
C8 N5 Zn1 132.6(4) . . ?
C6 N5 Zn1 121.7(4) . . ?
C8 N6 C7 104.2(5) . . ?
C8 N6 Cu1 129.4(4) . 71_567 ?
C7 N6 Cu1 126.1(4) . 71_567 ?
C8 N6 Zn1 129.4(4) . 71_567 ?
C7 N6 Zn1 126.1(4) . 71_567 ?
Cu1 N6 Zn1 0.00(4) 71_567 71_567 ?
N1 Zn1 N5 142.7(2) . . ?
N1 Zn1 N2 100.86(18) . 53_766 ?
N5 Zn1 N2 107.87(18) . 53_766 ?
N1 Zn1 N6 99.13(19) . 93_755 ?
N5 Zn1 N6 98.57(19) . 93_755 ?
N2 Zn1 N6 100.35(19) 53_766 93_755 ?
N1 Zn1 N3A 72.9(4) . . ?
N5 Zn1 N3A 82.9(4) . . ?
N2 Zn1 N3A 91.6(7) 53_766 . ?
N6 Zn1 N3A 166.8(7) 93_755 . ?
N1 Zn1 N4 81.0(3) . . ?
N5 Zn1 N4 74.0(3) . . ?
N2 Zn1 N4 93.7(6) 53_766 . ?
N6 Zn1 N4 165.6(5) 93_755 . ?
N3A Zn1 N4 8.9(5) . . ?

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
N2 C2 C3 N1 -0.3(8) . . . . ?
N2 C2 C3 C4A 179.6(16) . . . . ?
N2 C2 C3 C4 173.8(9) . . . . ?
C2 C3 C4 N3 -178.0(16) . . . . ?
N1 C3 C4 N3 -6(3) . . . . ?
C4A C3 C4 N3 10(2) . . . . ?
C3 C4 N3 N4 3(2) . . . . ?
C6 C5 N4 N3 -171.8(13) . . . . ?
C6 C5 N4 Zn1 7(2) . . . . ?
C4 N3 N4 C5 -163.8(18) . . . . ?
C4 N3 N4 Zn1 18(3) . . . . ?
C2 C3 C4A N3A -167.5(18) . . . . ?
N1 C3 C4A N3A 12(3) . . . . ?
C4 C3 C4A N3A -155(5) . . . . ?
C3 C4A N3A N4A 171.6(17) . . . . ?
C3 C4A N3A Zn1 -1(3) . . . . ?
C6 C5A N4A N3A -5(3) . . . . ?
C4A N3A N4A C5A 166(2) . . . . ?
Zn1 N3A N4A C5A -24(3) . . . . ?
N4 C5 C6 N5 -16(2) . . . . ?
N4 C5 C6 C7 -175.4(14) . . . . ?
N4 C5 C6 C5A 126(3) . . . . ?
N4A C5A C6 N5 20(3) . . . . ?
N4A C5A C6 C7 -167.7(18) . . . . ?
N4A C5A C6 C5 -30.0(17) . . . . ?
N5 C6 C7 N6 2.2(9) . . . . ?
C5 C6 C7 N6 161.9(11) . . . . ?
C5A C6 C7 N6 -171.8(10) . . . . ?
N2 C1 N1 C3 -0.3(7) . . . . ?
N2 C1 N1 Zn1 -157.6(4) . . . . ?
C2 C3 N1 C1 0.4(7) . . . . ?
C4A C3 N1 C1 -179.6(10) . . . . ?
C4 C3 N1 C1 -172.6(11) . . . . ?
C2 C3 N1 Zn1 159.2(4) . . . . ?
C4A C3 N1 Zn1 -20.8(12) . . . . ?
C4 C3 N1 Zn1 -13.7(13) . . . . ?
N1 C1 N2 C2 0.1(7) . . . . ?
N1 C1 N2 Cu1 166.0(4) . . . 57_667 ?
N1 C1 N2 Zn1 166.0(4) . . . 57_667 ?
C3 C2 N2 C1 0.1(7) . . . . ?
C3 C2 N2 Cu1 -165.2(4) . . . 57_667 ?
C3 C2 N2 Zn1 -165.2(4) . . . 57_667 ?
N6 C8 N5 C6 2.0(7) . . . . ?
N6 C8 N5 Zn1 173.7(4) . . . . ?
C7 C6 N5 C8 -2.5(8) . . . . ?
C5 C6 N5 C8 -167.5(8) . . . . ?
C5A C6 N5 C8 170.4(13) . . . . ?
C7 C6 N5 Zn1 -175.3(5) . . . . ?
C5 C6 N5 Zn1 19.6(10) . . . . ?
C5A C6 N5 Zn1 -2.4(15) . . . . ?
N5 C8 N6 C7 -0.7(7) . . . . ?
N5 C8 N6 Cu1 173.7(4) . . . 71_567 ?
N5 C8 N6 Zn1 173.7(4) . . . 71_567 ?
C6 C7 N6 C8 -1.0(8) . . . . ?
C6 C7 N6 Cu1 -175.6(5) . . . 71_567 ?
C6 C7 N6 Zn1 -175.6(5) . . . 71_567 ?
C1 N1 Zn1 N5 -138.8(5) . . . . ?
C3 N1 Zn1 N5 67.7(6) . . . . ?
C1 N1 Zn1 N2 81.0(5) . . . 53_766 ?
C3 N1 Zn1 N2 -72.4(5) . . . 53_766 ?
C1 N1 Zn1 N6 -21.4(5) . . . 93_755 ?
C3 N1 Zn1 N6 -174.9(5) . . . 93_755 ?
C1 N1 Zn1 N3A 169.3(9) . . . . ?
C3 N1 Zn1 N3A 15.9(9) . . . . ?
C1 N1 Zn1 N4 173.1(7) . . . . ?
C3 N1 Zn1 N4 19.7(7) . . . . ?
C8 N5 Zn1 N1 127.2(5) . . . . ?
C6 N5 Zn1 N1 -62.2(6) . . . . ?
C8 N5 Zn1 N2 -94.2(5) . . . 53_766 ?
C6 N5 Zn1 N2 76.4(5) . . . 53_766 ?
C8 N5 Zn1 N6 9.7(5) . . . 93_755 ?
C6 N5 Zn1 N6 -179.8(5) . . . 93_755 ?
C8 N5 Zn1 N3A 176.4(9) . . . . ?
C6 N5 Zn1 N3A -13.0(9) . . . . ?
C8 N5 Zn1 N4 177.1(8) . . . . ?
C6 N5 Zn1 N4 -12.4(8) . . . . ?
C4A N3A Zn1 N1 -7.3(19) . . . . ?
N4A N3A Zn1 N1 -177(3) . . . . ?
C4A N3A Zn1 N5 -159(2) . . . . ?
N4A N3A Zn1 N5 32(3) . . . . ?
C4A N3A Zn1 N2 94(2) . . . 53_766 ?
N4A N3A Zn1 N2 -76(3) . . . 53_766 ?
C4A N3A Zn1 N6 -61(3) . . . 93_755 ?
N4A N3A Zn1 N6 129.0(19) . . . 93_755 ?
C4A N3A Zn1 N4 -162(10) . . . . ?
N4A N3A Zn1 N4 28(6) . . . . ?
C5 N4 Zn1 N1 154.5(16) . . . . ?
N3 N4 Zn1 N1 -28(2) . . . . ?
C5 N4 Zn1 N5 2.5(14) . . . . ?
N3 N4 Zn1 N5 -180(2) . . . . ?
C5 N4 Zn1 N2 -105.1(15) . . . 53_766 ?
N3 N4 Zn1 N2 73(2) . . . 53_766 ?
C5 N4 Zn1 N6 63(3) . . . 93_755 ?
N3 N4 Zn1 N6 -119.2(17) . . . 93_755 ?
C5 N4 Zn1 N3A 179(100) . . . . ?
N3 N4 Zn1 N3A -3(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        74.47
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         0.246
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.063
# 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 39 2 ' '
2 0.232 0.071 0.002 9794 1816 ' '
3 0.500 0.000 0.000 39 2 ' '
4 0.726 -0.080 0.005 9794 1816 ' '
5 0.500 0.000 0.500 39 2 ' '
6 1.000 0.000 0.500 39 2 ' '
7 0.750 0.250 0.250 39 2 ' '
8 0.250 0.250 0.250 39 2 ' '
9 0.250 0.250 0.750 39 2 ' '
10 0.750 0.250 0.750 39 2 ' '
11 0.500 0.500 0.000 39 2 ' '
12 0.000 0.500 0.500 39 2 ' '
13 0.500 0.500 0.500 39 2 ' '
14 0.000 0.500 1.000 39 2 ' '
15 0.750 0.750 0.250 39 2 ' '
16 0.250 0.750 0.250 39 2 ' '
17 0.250 0.750 0.750 39 2 ' '
18 0.750 0.750 0.750 39 2 ' '
_platon_squeeze_details          
;
;
