# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2015

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1418314'
_audit_update_record             
;
2015-08-19 deposited with the CCDC.
2015-09-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H25 N2.50 O16 Zn4'
_chemical_formula_weight         1130.17

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   24.736(7)
_cell_length_b                   21.701(7)
_cell_length_c                   25.337(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.956(5)
_cell_angle_gamma                90.00
_cell_volume                     12785(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    72583
_cell_measurement_theta_min      0.9
_cell_measurement_theta_max      25

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.587
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2266
_exptl_absorpt_coefficient_mu    0.768
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8253
_exptl_absorpt_correction_T_max  0.8311
_exptl_absorpt_process_details   'SADABS, Sheldrick (2008)'

_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  'Bruker SMART Apex II CCD Detector'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            72583
_diffrn_reflns_av_R_equivalents  0.0991
_diffrn_reflns_av_sigmaI/netI    0.1354
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         0.88
_diffrn_reflns_theta_max         25.00
_reflns_number_total             22447
_reflns_number_gt                10828
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    Diamond
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'

_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.

1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 N3-C45
 1.468 with sigma of 0.001
 N3-O16 = N3-O17
 1.21 with sigma of 0.001
 O16-O17
 2.14 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
N1 ∼ N2 ∼ N3 ∼ O1 ∼ O2 ∼ O3 ∼ O4 ∼ O5 ∼ O6
∼ O7 ∼ O8 ∼ O9 ∼ O10 ∼ O11 ∼ O12 ∼ O13 ∼ O14
∼ O15 ∼ O16 ∼ O17 ∼ C1 ∼ C2 ∼ C3 ∼ C4 ∼ C5
∼ C6 ∼ C7 ∼ C8 ∼ C9 ∼ C10 ∼ C11 ∼ C12 ∼ C13
∼ C14 ∼ C15 ∼ C16 ∼ C17 ∼ C18 ∼ C19 ∼ C20 ∼ C21
∼ C22 ∼ C23 ∼ C24 ∼ C25 ∼ C26 ∼ C27 ∼ C28 ∼ C29
∼ C30 ∼ C31 ∼ C32 ∼ C33 ∼ C34 ∼ C35 ∼ C36 ∼ C37
∼ C38 ∼ C39 ∼ C40 ∼ C41 ∼ C42 ∼ C43 ∼ C44 ∼ C45
∼ C46: within 5A with sigma of 0.01 and sigma for terminal atoms of 0.03
Uanis(N1) ∼ Ueq, Uanis(N2) ∼ Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(N3) ∼ Ueq, Uanis(O16) ∼ Ueq, Uanis(O17) ∼ Ueq: with sigma of
0.003 and sigma for terminal atoms of 0.006
4. Others
 Fixed Sof: N3(0.5) O16(0.5) O17(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C9(H9), C11(H11), C12(H12), C14(H14),
 C15(H15), C17(H17), C18(H18), C23(H23), C24(H24), C26(H26), C27(H27), C29(H29),
  C30(H30), C32(H32), C33(H33), C35(H35), C36(H36), C38(H38), C39(H39), C43(H43)
;
# SQUEEZE RESULTS (Version =  50315)
# 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 -0.005 -0.010 -0.002 9294 2907 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

_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)+(0.0414P)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     SHELXL
_refine_ls_extinction_coef       0.000017(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         22447
_refine_ls_number_parameters     632
_refine_ls_number_restraints     2632
_refine_ls_R_factor_all          0.0958
_refine_ls_R_factor_gt           0.0454
_refine_ls_wR_factor_ref         0.0999
_refine_ls_wR_factor_gt          0.0921
_refine_ls_goodness_of_fit_ref   0.778
_refine_ls_restrained_S_all      0.796
_refine_ls_shift/su_max          0.002
_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 -0.18319(16) 0.40285(19) -0.06848(14) 0.0561(10) Uani 1 1 d U . .
C2 C -0.12732(17) 0.3867(2) -0.04752(15) 0.0694(11) Uani 1 1 d U . .
H2A H -0.1052 0.3897 -0.0706 0.083 Uiso 1 1 calc R . .
C3 C -0.10132(17) 0.3658(2) 0.00695(16) 0.0731(10) Uani 1 1 d U . .
H3A H -0.0623 0.3564 0.0205 0.088 Uiso 1 1 calc R . .
C4 C -0.13428(17) 0.3592(2) 0.04064(16) 0.0666(10) Uani 1 1 d U . .
C5 C -0.19134(17) 0.3747(2) 0.02104(15) 0.0718(10) Uani 1 1 d U . .
H5A H -0.2134 0.3712 0.0441 0.086 Uiso 1 1 calc R . .
C6 C -0.21603(17) 0.3960(2) -0.03387(15) 0.0693(11) Uani 1 1 d U . .
H6A H -0.2550 0.4057 -0.0476 0.083 Uiso 1 1 calc R . .
C7 C 0.05614(16) 0.4103(2) 0.18465(15) 0.0591(10) Uani 1 1 d U . .
C8 C 0.01048(16) 0.4475(2) 0.15812(16) 0.0732(11) Uani 1 1 d U . .
H8A H 0.0159 0.4899 0.1589 0.088 Uiso 1 1 calc R . .
C9 C -0.04341(17) 0.4239(2) 0.13026(16) 0.0757(11) Uani 1 1 d U . .
H9A H -0.0738 0.4504 0.1126 0.091 Uiso 1 1 calc R . .
C10 C -0.05237(17) 0.3615(2) 0.12853(15) 0.0693(10) Uani 1 1 d U . .
C11 C -0.00614(17) 0.3236(2) 0.15507(16) 0.0784(11) Uani 1 1 d U . .
H11A H -0.0116 0.2812 0.1539 0.094 Uiso 1 1 calc R . .
C12 C 0.04777(17) 0.3471(2) 0.18325(15) 0.0720(11) Uani 1 1 d U . .
H12A H 0.0782 0.3208 0.2011 0.086 Uiso 1 1 calc R . .
C13 C -0.17369(15) 0.18488(19) 0.15777(15) 0.0569(10) Uani 1 1 d U . .
C14 C -0.13902(16) 0.2286(2) 0.19406(16) 0.0713(11) Uani 1 1 d U . .
H14A H -0.1295 0.2233 0.2326 0.086 Uiso 1 1 calc R . .
C15 C -0.11875(16) 0.2788(2) 0.17457(16) 0.0729(10) Uani 1 1 d U . .
H15A H -0.0969 0.3082 0.1995 0.088 Uiso 1 1 calc R . .
C16 C -0.13088(16) 0.2858(2) 0.11708(16) 0.0690(10) Uani 1 1 d U . .
C17 C -0.16547(16) 0.2434(2) 0.08101(16) 0.0717(10) Uani 1 1 d U . .
H17A H -0.1743 0.2484 0.0425 0.086 Uiso 1 1 calc R . .
C18 C -0.18745(16) 0.1933(2) 0.10089(15) 0.0674(11) Uani 1 1 d U . .
H18A H -0.2115 0.1655 0.0758 0.081 Uiso 1 1 calc R . .
C19 C -0.20897(18) 0.4256(2) -0.12723(15) 0.0564(10) Uani 1 1 d U . .
C20 C -0.19521(15) 0.1294(2) 0.18066(16) 0.0545(10) Uani 1 1 d U . .
C21 C 0.11480(18) 0.4357(2) 0.21305(16) 0.0580(11) Uani 1 1 d U . .
C22 C -0.30697(16) 0.6258(2) -0.43358(15) 0.0597(10) Uani 1 1 d U . .
C23 C -0.30898(17) 0.6889(2) -0.44037(16) 0.0714(11) Uani 1 1 d U . .
H23A H -0.2900 0.7144 -0.4102 0.086 Uiso 1 1 calc R . .
C24 C -0.33896(17) 0.7141(2) -0.49150(16) 0.0768(11) Uani 1 1 d U . .
H24A H -0.3394 0.7567 -0.4961 0.092 Uiso 1 1 calc R . .
C25 C -0.36867(17) 0.6770(2) -0.53638(16) 0.0669(10) Uani 1 1 d U . .
C26 C -0.36571(17) 0.6150(2) -0.53007(16) 0.0714(10) Uani 1 1 d U . .
H26A H -0.3852 0.5898 -0.5603 0.086 Uiso 1 1 calc R . .
C27 C -0.33405(16) 0.5887(2) -0.47923(15) 0.0672(10) Uani 1 1 d U . .
H27A H -0.3310 0.5461 -0.4758 0.081 Uiso 1 1 calc R . .
C28 C -0.33271(17) 0.84152(19) -0.66476(14) 0.0547(10) Uani 1 1 d U . .
C29 C -0.30154(17) 0.7909(2) -0.64087(16) 0.0688(11) Uani 1 1 d U . .
H29A H -0.2645 0.7867 -0.6418 0.083 Uiso 1 1 calc R . .
C30 C -0.32304(18) 0.7455(2) -0.61530(16) 0.0738(11) Uani 1 1 d U . .
H30A H -0.3005 0.7116 -0.5993 0.089 Uiso 1 1 calc R . .
C31 C -0.37771(18) 0.7505(2) -0.61359(15) 0.0655(10) Uani 1 1 d U . .
C32 C -0.40976(18) 0.8014(2) -0.63728(16) 0.0736(10) Uani 1 1 d U . .
H32A H -0.4471 0.8049 -0.6369 0.088 Uiso 1 1 calc R . .
C33 C -0.38750(18) 0.8484(2) -0.66218(16) 0.0705(11) Uani 1 1 d U . .
H33A H -0.4091 0.8834 -0.6767 0.085 Uiso 1 1 calc R . .
C34 C -0.56558(16) 0.63205(18) -0.67812(15) 0.0550(10) Uani 1 1 d U . .
C35 C -0.55026(16) 0.64466(19) -0.62182(15) 0.0632(10) Uani 1 1 d U . .
H35A H -0.5764 0.6381 -0.6033 0.076 Uiso 1 1 calc R . .
C36 C -0.49528(17) 0.6674(2) -0.59241(16) 0.0699(10) Uani 1 1 d U . .
H36A H -0.4845 0.6733 -0.5538 0.084 Uiso 1 1 calc R . .
C37 C -0.45689(17) 0.6812(2) -0.61885(16) 0.0650(10) Uani 1 1 d U . .
C38 C -0.47401(17) 0.6699(2) -0.67602(16) 0.0705(10) Uani 1 1 d U . .
H38A H -0.4490 0.6791 -0.6952 0.085 Uiso 1 1 calc R . .
C39 C -0.52748(17) 0.6455(2) -0.70518(16) 0.0695(11) Uani 1 1 d U . .
H39A H -0.5377 0.6381 -0.7435 0.083 Uiso 1 1 calc R . .
C40 C -0.27516(16) 0.5960(2) -0.37697(17) 0.0578(10) Uani 1 1 d U . .
C41 C -0.30996(18) 0.8892(2) -0.69290(15) 0.0516(10) Uani 1 1 d U . .
C42 C -0.62316(17) 0.6028(2) -0.70827(17) 0.0565(10) Uani 1 1 d U . .
C43 C -0.48998(18) 0.5304(2) -0.44964(18) 0.0821(12) Uani 1 1 d U . .
H43A H -0.4836 0.5510 -0.4159 0.098 Uiso 1 1 calc R . .
C44 C -0.44769(17) 0.4938(2) -0.45707(17) 0.0689(11) Uani 1 1 d U . .
C45 C -0.45729(17) 0.4638(2) -0.50663(18) 0.0761(12) Uani 1 1 d DU . .
C46 C -0.38930(19) 0.4870(2) -0.40869(19) 0.0706(11) Uani 1 1 d U . .
N1 N -0.10777(13) 0.33755(17) 0.09723(12) 0.0728(9) Uani 1 1 d U . .
N2 N -0.40162(13) 0.70386(16) -0.58895(12) 0.0713(9) Uani 1 1 d U . .
O1 O -0.17643(12) 0.42507(14) -0.15500(10) 0.0718(8) Uani 1 1 d U . .
O2 O -0.26016(11) 0.44400(13) -0.14398(9) 0.0644(8) Uani 1 1 d U . .
O3 O 0.11829(10) 0.49436(14) 0.21548(11) 0.0708(8) Uani 1 1 d U . .
O4 O 0.15683(10) 0.40012(13) 0.23091(10) 0.0620(7) Uani 1 1 d U . .
O5 O -0.17347(10) 0.12058(12) 0.23252(9) 0.0592(7) Uani 1 1 d U . .
O6 O -0.23381(10) 0.09706(12) 0.14698(9) 0.0581(7) Uani 1 1 d U . .
O7 O -0.26860(11) 0.62950(13) -0.33382(10) 0.0639(7) Uani 1 1 d U . .
O8 O -0.25994(11) 0.54145(13) -0.37523(10) 0.0614(7) Uani 1 1 d U . .
O9 O -0.26866(12) 0.87593(12) -0.70933(10) 0.0604(7) Uani 1 1 d U . .
O10 O -0.33304(11) 0.94203(13) -0.69921(10) 0.0625(7) Uani 1 1 d U . .
O11 O -0.66333(11) 0.60873(12) -0.68936(10) 0.0605(7) Uani 1 1 d U . .
O12 O -0.62765(10) 0.57288(13) -0.75246(10) 0.0608(7) Uani 1 1 d U . .
O13 O -0.35365(12) 0.45132(15) -0.41810(11) 0.0763(8) Uani 1 1 d U . .
O14 O -0.38197(11) 0.51671(15) -0.36492(12) 0.0831(9) Uani 1 1 d U . .
O15 O -0.25705(8) 0.49675(11) -0.26382(8) 0.0380(6) Uani 1 1 d U . .
Zn1 Zn -0.185529(16) 0.45274(2) -0.230567(15) 0.03794(12) Uani 1 1 d . . .
Zn2 Zn -0.305120(16) 1.021064(19) -0.718710(15) 0.03827(12) Uani 1 1 d . . .
Zn3 Zn -0.239753(17) 0.58308(2) -0.264171(15) 0.03958(12) Uani 1 1 d . . .
Zn4 Zn -0.291139(16) 0.46188(2) -0.341244(15) 0.03976(12) Uani 1 1 d . . .
N3 N -0.4170(3) 0.4226(3) -0.5206(3) 0.1014(18) Uani 0.50 1 d PDU . .
O16 O -0.4167(4) 0.3679(4) -0.5111(4) 0.174(3) Uani 0.50 1 d PDU . .
O17 O -0.3862(4) 0.4427(4) -0.5448(3) 0.160(3) Uani 0.50 1 d PDU . .


_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
C1 C2 1.347(5) . ?
C1 C6 1.392(5) . ?
C1 C19 1.489(5) . ?
C2 C3 1.385(5) . ?
C2 H2A 0.9300 . ?
C3 C4 1.374(5) . ?
C3 H3A 0.9300 . ?
C4 C5 1.369(5) . ?
C4 N1 1.437(4) . ?
C5 C6 1.393(4) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C7 C8 1.364(5) . ?
C7 C12 1.385(5) . ?
C7 C21 1.489(5) . ?
C8 C9 1.376(5) . ?
C8 H8A 0.9300 . ?
C9 C10 1.371(6) . ?
C9 H9A 0.9300 . ?
C10 C11 1.383(5) . ?
C10 N1 1.427(4) . ?
C11 C12 1.378(5) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C13 C18 1.375(4) . ?
C13 C14 1.394(5) . ?
C13 C20 1.511(5) . ?
C14 C15 1.360(5) . ?
C14 H14A 0.9300 . ?
C15 C16 1.392(5) . ?
C15 H15A 0.9300 . ?
C16 C17 1.371(5) . ?
C16 N1 1.427(5) . ?
C17 C18 1.384(5) . ?
C17 H17A 0.9300 . ?
C18 H18A 0.9300 . ?
C19 O1 1.237(4) . ?
C19 O2 1.256(4) . ?
C20 O5 1.253(4) . ?
C20 O6 1.255(4) . ?
C21 O4 1.249(4) . ?
C21 O3 1.275(5) . ?
C22 C27 1.380(5) . ?
C22 C23 1.380(5) . ?
C22 C40 1.524(5) . ?
C23 C24 1.368(5) . ?
C23 H23A 0.9300 . ?
C24 C25 1.382(5) . ?
C24 H24A 0.9300 . ?
C25 C26 1.355(5) . ?
C25 N2 1.427(4) . ?
C26 C27 1.381(5) . ?
C26 H26A 0.9300 . ?
C27 H27A 0.9300 . ?
C28 C29 1.359(5) . ?
C28 C33 1.387(5) . ?
C28 C41 1.474(5) . ?
C29 C30 1.382(5) . ?
C29 H29A 0.9300 . ?
C30 C31 1.372(5) . ?
C30 H30A 0.9300 . ?
C31 C32 1.372(5) . ?
C31 N2 1.421(4) . ?
C32 C33 1.406(5) . ?
C32 H32A 0.9300 . ?
C33 H33A 0.9300 . ?
C34 C35 1.373(5) . ?
C34 C39 1.373(5) . ?
C34 C42 1.508(5) . ?
C35 C36 1.399(5) . ?
C35 H35A 0.9300 . ?
C36 C37 1.369(5) . ?
C36 H36A 0.9300 . ?
C37 C38 1.385(5) . ?
C37 N2 1.406(4) . ?
C38 C39 1.382(5) . ?
C38 H38A 0.9300 . ?
C39 H39A 0.9300 . ?
C40 O8 1.239(5) . ?
C40 O7 1.276(4) . ?
C41 O9 1.261(4) . ?
C41 O10 1.266(4) . ?
C42 O11 1.248(4) . ?
C42 O12 1.266(4) . ?
C43 C44 1.376(6) . ?
C43 C45 1.399(5) 3_464 ?
C43 H43A 0.9300 . ?
C44 C45 1.361(5) . ?
C44 C46 1.550(5) . ?
C45 C43 1.399(5) 3_464 ?
C45 N3 1.4687(11) . ?
C46 O14 1.242(5) . ?
C46 O13 1.256(5) . ?
C46 Zn4 2.506(4) . ?
O1 Zn1 1.945(3) . ?
O2 Zn2 1.990(2) 4_576 ?
O3 Zn1 1.948(3) 3_565 ?
O4 Zn3 1.967(2) 3_565 ?
O5 Zn1 1.920(2) 4_566 ?
O6 Zn4 2.006(2) 4_566 ?
O7 Zn3 1.944(2) . ?
O8 Zn4 2.185(3) . ?
O9 Zn3 1.978(3) 4_575 ?
O10 Zn2 1.974(3) . ?
O11 Zn4 2.194(3) 3_464 ?
O12 Zn2 1.932(2) 2_443 ?
O13 Zn4 2.045(3) . ?
O14 Zn4 2.430(3) . ?
O15 Zn3 1.923(2) . ?
O15 Zn1 1.932(2) . ?
O15 Zn2 1.949(2) 4_576 ?
O15 Zn4 2.001(2) . ?
Zn1 O5 1.920(2) 4_565 ?
Zn1 O3 1.948(3) 3_565 ?
Zn1 Zn4 3.1188(8) . ?
Zn1 Zn3 3.1217(10) . ?
Zn1 Zn2 3.1259(10) 4_576 ?
Zn2 O12 1.932(2) 2_453 ?
Zn2 O15 1.949(2) 4_575 ?
Zn2 O2 1.990(2) 4_575 ?
Zn2 Zn1 3.1259(10) 4_575 ?
Zn3 O4 1.967(2) 3_565 ?
Zn3 O9 1.978(3) 4_576 ?
Zn4 O6 2.006(2) 4_565 ?
Zn4 O11 2.194(3) 3_464 ?
N3 O17 1.2114(11) . ?
N3 O16 1.2118(11) . ?

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
C2 C1 C6 117.7(3) . . ?
C2 C1 C19 120.8(4) . . ?
C6 C1 C19 121.5(4) . . ?
C1 C2 C3 122.9(4) . . ?
C1 C2 H2A 118.5 . . ?
C3 C2 H2A 118.5 . . ?
C4 C3 C2 118.7(4) . . ?
C4 C3 H3A 120.6 . . ?
C2 C3 H3A 120.6 . . ?
C5 C4 C3 120.4(4) . . ?
C5 C4 N1 120.4(4) . . ?
C3 C4 N1 119.2(4) . . ?
C4 C5 C6 119.4(4) . . ?
C4 C5 H5A 120.3 . . ?
C6 C5 H5A 120.3 . . ?
C1 C6 C5 120.9(4) . . ?
C1 C6 H6A 119.6 . . ?
C5 C6 H6A 119.6 . . ?
C8 C7 C12 118.8(4) . . ?
C8 C7 C21 121.7(4) . . ?
C12 C7 C21 119.5(4) . . ?
C7 C8 C9 121.8(4) . . ?
C7 C8 H8A 119.1 . . ?
C9 C8 H8A 119.1 . . ?
C10 C9 C8 120.1(4) . . ?
C10 C9 H9A 120.0 . . ?
C8 C9 H9A 120.0 . . ?
C9 C10 C11 118.3(4) . . ?
C9 C10 N1 119.5(4) . . ?
C11 C10 N1 122.1(4) . . ?
C12 C11 C10 121.7(4) . . ?
C12 C11 H11A 119.1 . . ?
C10 C11 H11A 119.1 . . ?
C11 C12 C7 119.3(4) . . ?
C11 C12 H12A 120.4 . . ?
C7 C12 H12A 120.4 . . ?
C18 C13 C14 118.5(4) . . ?
C18 C13 C20 121.0(3) . . ?
C14 C13 C20 120.5(3) . . ?
C15 C14 C13 121.7(4) . . ?
C15 C14 H14A 119.1 . . ?
C13 C14 H14A 119.1 . . ?
C14 C15 C16 119.5(4) . . ?
C14 C15 H15A 120.2 . . ?
C16 C15 H15A 120.2 . . ?
C17 C16 C15 119.1(4) . . ?
C17 C16 N1 121.8(4) . . ?
C15 C16 N1 119.0(4) . . ?
C16 C17 C18 121.2(4) . . ?
C16 C17 H17A 119.4 . . ?
C18 C17 H17A 119.4 . . ?
C13 C18 C17 119.9(4) . . ?
C13 C18 H18A 120.0 . . ?
C17 C18 H18A 120.0 . . ?
O1 C19 O2 126.0(4) . . ?
O1 C19 C1 115.2(4) . . ?
O2 C19 C1 118.8(4) . . ?
O5 C20 O6 125.7(4) . . ?
O5 C20 C13 116.3(3) . . ?
O6 C20 C13 118.1(3) . . ?
O4 C21 O3 124.4(4) . . ?
O4 C21 C7 119.9(4) . . ?
O3 C21 C7 115.6(4) . . ?
C27 C22 C23 119.2(4) . . ?
C27 C22 C40 119.3(4) . . ?
C23 C22 C40 121.6(4) . . ?
C24 C23 C22 120.0(4) . . ?
C24 C23 H23A 120.0 . . ?
C22 C23 H23A 120.0 . . ?
C23 C24 C25 120.7(4) . . ?
C23 C24 H24A 119.7 . . ?
C25 C24 H24A 119.7 . . ?
C26 C25 C24 119.3(4) . . ?
C26 C25 N2 120.4(4) . . ?
C24 C25 N2 120.3(4) . . ?
C25 C26 C27 120.7(4) . . ?
C25 C26 H26A 119.7 . . ?
C27 C26 H26A 119.7 . . ?
C22 C27 C26 120.0(4) . . ?
C22 C27 H27A 120.0 . . ?
C26 C27 H27A 120.0 . . ?
C29 C28 C33 118.7(4) . . ?
C29 C28 C41 122.1(4) . . ?
C33 C28 C41 119.2(4) . . ?
C28 C29 C30 122.3(4) . . ?
C28 C29 H29A 118.9 . . ?
C30 C29 H29A 118.9 . . ?
C31 C30 C29 120.0(4) . . ?
C31 C30 H30A 120.0 . . ?
C29 C30 H30A 120.0 . . ?
C30 C31 C32 118.6(4) . . ?
C30 C31 N2 121.3(4) . . ?
C32 C31 N2 120.1(4) . . ?
C31 C32 C33 121.6(4) . . ?
C31 C32 H32A 119.2 . . ?
C33 C32 H32A 119.2 . . ?
C28 C33 C32 118.8(4) . . ?
C28 C33 H33A 120.6 . . ?
C32 C33 H33A 120.6 . . ?
C35 C34 C39 118.9(3) . . ?
C35 C34 C42 119.2(4) . . ?
C39 C34 C42 121.8(4) . . ?
C34 C35 C36 119.8(4) . . ?
C34 C35 H35A 120.1 . . ?
C36 C35 H35A 120.1 . . ?
C37 C36 C35 121.8(4) . . ?
C37 C36 H36A 119.1 . . ?
C35 C36 H36A 119.1 . . ?
C36 C37 C38 117.2(4) . . ?
C36 C37 N2 121.5(4) . . ?
C38 C37 N2 121.3(4) . . ?
C39 C38 C37 121.5(4) . . ?
C39 C38 H38A 119.3 . . ?
C37 C38 H38A 119.3 . . ?
C34 C39 C38 120.6(4) . . ?
C34 C39 H39A 119.7 . . ?
C38 C39 H39A 119.7 . . ?
O8 C40 O7 124.4(4) . . ?
O8 C40 C22 119.5(4) . . ?
O7 C40 C22 116.0(4) . . ?
O9 C41 O10 123.2(4) . . ?
O9 C41 C28 119.0(4) . . ?
O10 C41 C28 117.8(4) . . ?
O11 C42 O12 123.5(4) . . ?
O11 C42 C34 120.0(4) . . ?
O12 C42 C34 116.5(4) . . ?
C44 C43 C45 119.3(4) . 3_464 ?
C44 C43 H43A 120.3 . . ?
C45 C43 H43A 120.3 3_464 . ?
C45 C44 C43 120.0(4) . . ?
C45 C44 C46 120.4(5) . . ?
C43 C44 C46 119.6(4) . . ?
C44 C45 C43 120.6(4) . 3_464 ?
C44 C45 N3 126.4(5) . . ?
C43 C45 N3 112.9(5) 3_464 . ?
O14 C46 O13 126.3(4) . . ?
O14 C46 C44 118.0(5) . . ?
O13 C46 C44 115.7(4) . . ?
O14 C46 Zn4 72.0(2) . . ?
O13 C46 Zn4 54.3(2) . . ?
C44 C46 Zn4 169.9(4) . . ?
C10 N1 C16 121.0(3) . . ?
C10 N1 C4 117.4(3) . . ?
C16 N1 C4 120.5(3) . . ?
C37 N2 C31 119.1(3) . . ?
C37 N2 C25 120.1(3) . . ?
C31 N2 C25 120.7(3) . . ?
C19 O1 Zn1 132.7(3) . . ?
C19 O2 Zn2 127.9(3) . 4_576 ?
C21 O3 Zn1 129.5(3) . 3_565 ?
C21 O4 Zn3 131.1(3) . 3_565 ?
C20 O5 Zn1 123.7(3) . 4_566 ?
C20 O6 Zn4 131.9(2) . 4_566 ?
C40 O7 Zn3 112.5(3) . . ?
C40 O8 Zn4 128.7(3) . . ?
C41 O9 Zn3 131.1(3) . 4_575 ?
C41 O10 Zn2 129.6(3) . . ?
C42 O11 Zn4 129.4(3) . 3_464 ?
C42 O12 Zn2 115.9(3) . 2_443 ?
C46 O13 Zn4 95.9(3) . . ?
C46 O14 Zn4 78.9(3) . . ?
Zn3 O15 Zn1 108.15(10) . . ?
Zn3 O15 Zn2 112.16(11) . 4_576 ?
Zn1 O15 Zn2 107.30(10) . 4_576 ?
Zn3 O15 Zn4 112.59(10) . . ?
Zn1 O15 Zn4 104.92(10) . . ?
Zn2 O15 Zn4 111.27(10) 4_576 . ?
O5 Zn1 O15 117.93(9) 4_565 . ?
O5 Zn1 O1 103.81(12) 4_565 . ?
O15 Zn1 O1 111.28(10) . . ?
O5 Zn1 O3 108.65(12) 4_565 3_565 ?
O15 Zn1 O3 112.80(11) . 3_565 ?
O1 Zn1 O3 100.63(12) . 3_565 ?
O5 Zn1 Zn4 80.58(7) 4_565 . ?
O15 Zn1 Zn4 38.30(6) . . ?
O1 Zn1 Zn4 133.21(9) . . ?
O3 Zn1 Zn4 122.41(8) 3_565 . ?
O5 Zn1 Zn3 137.88(7) 4_565 . ?
O15 Zn1 Zn3 35.82(7) . . ?
O1 Zn1 Zn3 116.28(9) . . ?
O3 Zn1 Zn3 77.18(9) 3_565 . ?
Zn4 Zn1 Zn3 63.071(14) . . ?
O5 Zn1 Zn2 120.46(8) 4_565 4_576 ?
O15 Zn1 Zn2 36.53(6) . 4_576 ?
O1 Zn1 Zn2 75.93(8) . 4_576 ?
O3 Zn1 Zn2 130.28(9) 3_565 4_576 ?
Zn4 Zn1 Zn2 62.94(2) . 4_576 ?
Zn3 Zn1 Zn2 61.890(14) . 4_576 ?
O12 Zn2 O15 120.82(10) 2_453 4_575 ?
O12 Zn2 O10 105.71(12) 2_453 . ?
O15 Zn2 O10 108.07(11) 4_575 . ?
O12 Zn2 O2 105.51(11) 2_453 4_575 ?
O15 Zn2 O2 112.27(10) 4_575 4_575 ?
O10 Zn2 O2 102.86(11) . 4_575 ?
O12 Zn2 Zn1 125.34(9) 2_453 4_575 ?
O15 Zn2 Zn1 36.17(6) 4_575 4_575 ?
O10 Zn2 Zn1 127.27(8) . 4_575 ?
O2 Zn2 Zn1 77.43(8) 4_575 4_575 ?
O15 Zn3 O7 119.72(10) . . ?
O15 Zn3 O4 112.31(10) . 3_565 ?
O7 Zn3 O4 107.39(11) . 3_565 ?
O15 Zn3 O9 107.50(10) . 4_576 ?
O7 Zn3 O9 107.23(12) . 4_576 ?
O4 Zn3 O9 100.94(11) 3_565 4_576 ?
O15 Zn3 Zn1 36.03(6) . . ?
O7 Zn3 Zn1 135.04(9) . . ?
O4 Zn3 Zn1 76.29(8) 3_565 . ?
O9 Zn3 Zn1 116.14(8) 4_576 . ?
O15 Zn4 O6 107.71(9) . 4_565 ?
O15 Zn4 O13 154.82(11) . . ?
O6 Zn4 O13 97.48(12) 4_565 . ?
O15 Zn4 O8 90.01(9) . . ?
O6 Zn4 O8 94.74(11) 4_565 . ?
O13 Zn4 O8 88.12(10) . . ?
O15 Zn4 O11 90.75(9) . 3_464 ?
O6 Zn4 O11 94.67(11) 4_565 3_464 ?
O13 Zn4 O11 86.89(10) . 3_464 ?
O8 Zn4 O11 169.85(10) . 3_464 ?
O15 Zn4 O14 95.83(10) . . ?
O6 Zn4 O14 156.42(10) 4_565 . ?
O13 Zn4 O14 58.98(11) . . ?
O8 Zn4 O14 86.39(10) . . ?
O11 Zn4 O14 83.47(10) 3_464 . ?
O15 Zn4 C46 124.93(15) . . ?
O6 Zn4 C46 127.35(15) 4_565 . ?
O13 Zn4 C46 29.89(13) . . ?
O8 Zn4 C46 87.13(12) . . ?
O11 Zn4 C46 84.15(12) 3_464 . ?
O14 Zn4 C46 29.09(12) . . ?
O15 Zn4 Zn1 36.78(6) . . ?
O6 Zn4 Zn1 71.06(7) 4_565 . ?
O13 Zn4 Zn1 168.06(10) . . ?
O8 Zn4 Zn1 96.00(6) . . ?
O11 Zn4 Zn1 90.65(6) 3_464 . ?
O14 Zn4 Zn1 132.32(8) . . ?
C46 Zn4 Zn1 161.13(13) . . ?
O17 N3 O16 119.3(7) . . ?
O17 N3 C45 119.9(8) . . ?
O16 N3 C45 120.6(8) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.464
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.048
