# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2013

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
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#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42.50 H49.50 N6.50 Na2 O20.50 Zn3'
_chemical_formula_sum            'C42.50 H49.50 N6.50 Na2 O20.50 Zn3'
_chemical_formula_weight         1221.48

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'
Na Na 0.0362 0.0249 '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
_symmetry_space_group_name_Hall  -P3

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                   14.700(2)
_cell_length_b                   14.700(4)
_cell_length_c                   13.252(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.000(3)
_cell_volume                     2480.0(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       hexagon
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1252
_exptl_absorpt_coefficient_mu    1.542
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7377
_exptl_absorpt_correction_T_max  0.8016
_exptl_absorpt_process_details   'SADABS(Sheldrick, 1996)'

_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  ?
_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            12746
_diffrn_reflns_av_R_equivalents  0.0920
_diffrn_reflns_av_sigmaI/netI    0.0858
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.54
_diffrn_reflns_theta_max         25.12
_reflns_number_total             2962
_reflns_number_gt                1798
_reflns_threshold_expression     >2\s(I)

_computing_data_collection       'SMART (Bruker, 1997)'
_computing_cell_refinement       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97(Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97

_refine_special_details          
;
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F^2^, conventional R-factors R are based
 on F, with F set to zero for negative F^2^. The threshold expression of
 F^2^ > 2\s(F^2^) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F^2^ 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/[\s^2^(Fo^2^)+(0.0612P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/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       constr
_refine_ls_number_reflns         2962
_refine_ls_number_parameters     178
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0872
_refine_ls_R_factor_gt           0.0530
_refine_ls_wR_factor_ref         0.1257
_refine_ls_wR_factor_gt          0.1174
_refine_ls_goodness_of_fit_ref   0.947
_refine_ls_restrained_S_all      0.956
_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
C1 C 0.6455(6) 0.1111(7) 0.1086(7) 0.085(2) Uani 1 1 d U . .
C2 C 0.6411(4) 0.0859(5) -0.0031(5) 0.0558(16) Uani 1 1 d . . .
C3 C 0.6252(4) -0.0089(5) -0.0360(4) 0.0546(15) Uani 1 1 d . . .
H3 H 0.6220 -0.0574 0.0110 0.066 Uiso 1 1 calc R . .
C4 C 0.6135(4) -0.0350(4) -0.1370(4) 0.0466(13) Uani 1 1 d . . .
H4 H 0.6037 -0.0999 -0.1572 0.056 Uiso 1 1 calc R . .
C5 C 0.6165(4) 0.0350(4) -0.2082(4) 0.0414(12) Uani 1 1 d . . .
C6 C 0.6322(5) 0.1322(4) -0.1750(5) 0.0596(17) Uani 1 1 d . . .
H6 H 0.6335 0.1803 -0.2214 0.072 Uiso 1 1 calc R . .
C8 C 0.6241(4) -0.0704(4) -0.3469(4) 0.0434(13) Uani 1 1 d . . .
H8A H 0.6833 -0.0631 -0.3079 0.052 Uiso 1 1 calc R . .
H8B H 0.6467 -0.0549 -0.4167 0.052 Uiso 1 1 calc R . .
C9 C 0.6162(4) 0.0909(4) -0.3846(4) 0.0506(15) Uani 1 1 d . . .
H9A H 0.6412 0.0767 -0.4471 0.061 Uiso 1 1 calc R . .
H9B H 0.6716 0.1576 -0.3589 0.061 Uiso 1 1 calc R . .
C10 C 0.5370(4) -0.1831(4) -0.3406(4) 0.0359(12) Uani 1 1 d . . .
C11 C 0.5225(4) 0.1017(4) -0.4077(4) 0.0418(13) Uani 1 1 d . . .
C21 C 0.6456(5) 0.1565(5) -0.0749(5) 0.0698(18) Uani 1 1 d . . .
H21 H 0.6582 0.2223 -0.0543 0.084 Uiso 1 1 calc R . .
N1 N 0.5978(3) 0.0082(3) -0.3113(3) 0.0430(11) Uani 1 1 d . . .
O1 O 0.5378(3) 0.1834(3) -0.4483(3) 0.0654(12) Uani 1 1 d . . .
O2 O 0.4312(3) 0.0246(3) -0.3889(3) 0.0480(9) Uani 1 1 d . . .
O3 O 0.5643(3) -0.2503(3) -0.3542(3) 0.0463(9) Uani 1 1 d . . .
O4 O 0.4450(3) -0.2040(2) -0.3221(2) 0.0440(9) Uani 1 1 d . . .
O5 O 0.6212(4) 0.0436(4) 0.1697(3) 0.0831(15) Uani 1 1 d . . .
O6 O 0.6759(4) 0.2069(5) 0.1277(4) 0.1102(17) Uani 1 1 d U . .
Zn1 Zn 0.60035(5) 0.09588(4) 0.30275(4) 0.0389(2) Uani 1 1 d . . .
Na1 Na 0.6667 0.3333 0.2004(2) 0.0344(8) Uani 1 3 d S . .
Na2 Na 0.6667 0.3333 -0.5270(2) 0.0375(8) Uani 1 3 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
C1 0.055(4) 0.088(5) 0.101(6) -0.014(5) -0.013(4) 0.026(4)
C2 0.049(4) 0.068(4) 0.045(4) -0.023(3) -0.001(3) 0.025(3)
C3 0.058(4) 0.055(4) 0.038(3) -0.003(3) -0.003(3) 0.019(3)
C4 0.060(4) 0.039(3) 0.038(3) -0.003(3) -0.005(3) 0.023(3)
C5 0.045(3) 0.037(3) 0.043(3) -0.007(3) 0.002(3) 0.021(3)
C6 0.084(5) 0.042(3) 0.059(4) -0.013(3) -0.014(3) 0.037(3)
C8 0.047(3) 0.037(3) 0.039(3) -0.004(2) 0.002(3) 0.016(3)
C9 0.054(4) 0.034(3) 0.049(3) 0.007(3) 0.001(3) 0.011(3)
C10 0.044(3) 0.038(3) 0.029(3) 0.003(2) 0.002(2) 0.023(3)
C11 0.044(3) 0.035(3) 0.038(3) 0.001(2) -0.007(3) 0.014(3)
C21 0.083(5) 0.053(4) 0.077(5) -0.027(4) -0.015(4) 0.036(4)
N1 0.056(3) 0.033(2) 0.034(2) 0.001(2) -0.005(2) 0.018(2)
O1 0.059(3) 0.050(2) 0.075(3) 0.028(2) -0.003(2) 0.018(2)
O2 0.051(2) 0.038(2) 0.049(2) 0.0076(18) -0.0035(18) 0.0185(19)
O3 0.049(2) 0.042(2) 0.056(2) 0.0045(18) 0.0065(18) 0.0285(19)
O4 0.045(2) 0.037(2) 0.052(2) -0.0015(17) -0.0003(18) 0.0229(18)
O5 0.071(3) 0.104(4) 0.045(3) -0.018(3) -0.008(2) 0.022(3)
O6 0.1117(19) 0.1102(19) 0.1086(19) -0.0039(10) -0.0006(10) 0.0555(12)
Zn1 0.0437(4) 0.0327(4) 0.0371(3) -0.0001(3) 0.0000(3) 0.0168(3)
Na1 0.0406(12) 0.0406(12) 0.0220(16) 0.000 0.000 0.0203(6)
Na2 0.0338(11) 0.0338(11) 0.045(2) 0.000 0.000 0.0169(6)

_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 O5 1.189(8) . ?
C1 O6 1.270(8) . ?
C1 C2 1.520(10) . ?
C2 C3 1.365(7) . ?
C2 C21 1.385(8) . ?
C3 C4 1.379(7) . ?
C4 C5 1.381(7) . ?
C5 C6 1.399(7) . ?
C5 N1 1.410(6) . ?
C6 C21 1.362(8) . ?
C8 N1 1.468(6) . ?
C8 C10 1.506(7) . ?
C9 N1 1.472(6) . ?
C9 C11 1.495(7) . ?
C10 O3 1.251(5) . ?
C10 O4 1.253(5) . ?
C11 O1 1.229(6) . ?
C11 O2 1.275(6) . ?
N1 Zn1 2.526(4) 4_655 ?
O1 Na2 2.315(4) . ?
O2 Zn1 1.957(3) 4_655 ?
O3 Zn1 2.031(3) 6_545 ?
O4 Zn1 2.023(3) 4_655 ?
O4 Na1 2.406(4) 4_655 ?
O4 Na2 2.681(4) 4_654 ?
O5 Zn1 2.007(4) . ?
O6 Na1 2.158(6) . ?
Zn1 O2 1.957(3) 4_655 ?
Zn1 O4 2.023(3) 4_655 ?
Zn1 O3 2.031(3) 5_665 ?
Zn1 N1 2.526(4) 4_655 ?
Zn1 Na1 3.4014(15) . ?
Na1 O6 2.158(6) 2_655 ?
Na1 O6 2.158(6) 3_665 ?
Na1 O4 2.406(4) 5_665 ?
Na1 O4 2.406(4) 4_655 ?
Na1 O4 2.406(4) 6 ?
Na1 Zn1 3.4014(14) 2_655 ?
Na1 Zn1 3.4014(14) 3_665 ?
Na1 Na2 3.612(4) 1_556 ?
Na2 O1 2.315(4) 2_655 ?
Na2 O1 2.315(4) 3_665 ?
Na2 O4 2.681(4) 5_664 ?
Na2 O4 2.681(4) 4_654 ?
Na2 O4 2.681(4) 6_554 ?
Na2 Na1 3.612(4) 1_554 ?

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
O5 C1 O6 125.6(9) . . ?
O5 C1 C2 120.1(7) . . ?
O6 C1 C2 114.3(8) . . ?
C3 C2 C21 117.7(5) . . ?
C3 C2 C1 121.7(6) . . ?
C21 C2 C1 120.4(6) . . ?
C2 C3 C4 121.9(6) . . ?
C3 C4 C5 120.2(5) . . ?
C4 C5 C6 118.2(5) . . ?
C4 C5 N1 121.7(4) . . ?
C6 C5 N1 120.0(5) . . ?
C21 C6 C5 120.2(5) . . ?
N1 C8 C10 115.7(4) . . ?
N1 C9 C11 115.1(4) . . ?
O3 C10 O4 124.6(5) . . ?
O3 C10 C8 115.4(4) . . ?
O4 C10 C8 120.0(4) . . ?
O1 C11 O2 123.5(5) . . ?
O1 C11 C9 117.7(5) . . ?
O2 C11 C9 118.8(4) . . ?
C6 C21 C2 121.7(6) . . ?
C5 N1 C8 116.1(4) . . ?
C5 N1 C9 118.6(4) . . ?
C8 N1 C9 115.3(4) . . ?
C5 N1 Zn1 97.5(3) . 4_655 ?
C8 N1 Zn1 102.5(3) . 4_655 ?
C9 N1 Zn1 102.1(3) . 4_655 ?
C11 O1 Na2 142.2(4) . . ?
C11 O2 Zn1 125.9(3) . 4_655 ?
C10 O3 Zn1 132.0(3) . 6_545 ?
C10 O4 Zn1 124.9(3) . 4_655 ?
C10 O4 Na1 123.4(3) . 4_655 ?
Zn1 O4 Na1 99.99(14) 4_655 4_655 ?
C10 O4 Na2 103.3(3) . 4_654 ?
Zn1 O4 Na2 109.04(14) 4_655 4_654 ?
Na1 O4 Na2 90.31(13) 4_655 4_654 ?
C1 O5 Zn1 108.5(6) . . ?
C1 O6 Na1 154.6(6) . . ?
O2 Zn1 O5 100.26(19) 4_655 . ?
O2 Zn1 O4 127.91(14) 4_655 4_655 ?
O5 Zn1 O4 125.83(19) . 4_655 ?
O2 Zn1 O3 94.63(14) 4_655 5_665 ?
O5 Zn1 O3 102.73(16) . 5_665 ?
O4 Zn1 O3 97.04(13) 4_655 5_665 ?
O2 Zn1 N1 75.29(13) 4_655 4_655 ?
O5 Zn1 N1 99.11(16) . 4_655 ?
O4 Zn1 N1 74.75(13) 4_655 4_655 ?
O3 Zn1 N1 157.29(14) 5_665 4_655 ?
O2 Zn1 Na1 167.79(11) 4_655 . ?
O5 Zn1 Na1 91.29(17) . . ?
O4 Zn1 Na1 44.15(10) 4_655 . ?
O3 Zn1 Na1 78.86(10) 5_665 . ?
N1 Zn1 Na1 106.94(9) 4_655 . ?
O6 Na1 O6 101.6(2) . 2_655 ?
O6 Na1 O6 101.6(2) . 3_665 ?
O6 Na1 O6 101.6(2) 2_655 3_665 ?
O6 Na1 O4 90.33(17) . 5_665 ?
O6 Na1 O4 86.02(17) 2_655 5_665 ?
O6 Na1 O4 164.2(2) 3_665 5_665 ?
O6 Na1 O4 86.02(17) . 4_655 ?
O6 Na1 O4 164.2(2) 2_655 4_655 ?
O6 Na1 O4 90.33(17) 3_665 4_655 ?
O4 Na1 O4 80.00(14) 5_665 4_655 ?
O6 Na1 O4 164.2(2) . 6 ?
O6 Na1 O4 90.33(17) 2_655 6 ?
O6 Na1 O4 86.02(17) 3_665 6 ?
O4 Na1 O4 80.00(14) 5_665 6 ?
O4 Na1 O4 80.00(14) 4_655 6 ?
O6 Na1 Zn1 109.38(15) . 2_655 ?
O6 Na1 Zn1 53.37(15) 2_655 2_655 ?
O6 Na1 Zn1 143.06(15) 3_665 2_655 ?
O4 Na1 Zn1 35.86(8) 5_665 2_655 ?
O4 Na1 Zn1 111.08(12) 4_655 2_655 ?
O4 Na1 Zn1 69.48(9) 6 2_655 ?
O6 Na1 Zn1 53.37(15) . . ?
O6 Na1 Zn1 143.06(15) 2_655 . ?
O6 Na1 Zn1 109.38(15) 3_665 . ?
O4 Na1 Zn1 69.48(9) 5_665 . ?
O4 Na1 Zn1 35.86(8) 4_655 . ?
O4 Na1 Zn1 111.08(12) 6 . ?
Zn1 Na1 Zn1 105.17(5) 2_655 . ?
O6 Na1 Zn1 143.06(15) . 3_665 ?
O6 Na1 Zn1 109.38(15) 2_655 3_665 ?
O6 Na1 Zn1 53.37(15) 3_665 3_665 ?
O4 Na1 Zn1 111.08(12) 5_665 3_665 ?
O4 Na1 Zn1 69.48(9) 4_655 3_665 ?
O4 Na1 Zn1 35.86(8) 6 3_665 ?
Zn1 Na1 Zn1 105.17(5) 2_655 3_665 ?
Zn1 Na1 Zn1 105.17(5) . 3_665 ?
O6 Na1 Na2 116.54(16) . 1_556 ?
O6 Na1 Na2 116.54(16) 2_655 1_556 ?
O6 Na1 Na2 116.54(16) 3_665 1_556 ?
O4 Na1 Na2 47.92(9) 5_665 1_556 ?
O4 Na1 Na2 47.92(9) 4_655 1_556 ?
O4 Na1 Na2 47.92(9) 6 1_556 ?
Zn1 Na1 Na2 66.51(5) 2_655 1_556 ?
Zn1 Na1 Na2 66.51(5) . 1_556 ?
Zn1 Na1 Na2 66.51(5) 3_665 1_556 ?
O1 Na2 O1 101.27(15) 2_655 . ?
O1 Na2 O1 101.27(15) 2_655 3_665 ?
O1 Na2 O1 101.27(15) . 3_665 ?
O1 Na2 O4 75.02(13) 2_655 5_664 ?
O1 Na2 O4 129.16(13) . 5_664 ?
O1 Na2 O4 129.44(13) 3_665 5_664 ?
O1 Na2 O4 129.43(13) 2_655 4_654 ?
O1 Na2 O4 75.02(13) . 4_654 ?
O1 Na2 O4 129.16(13) 3_665 4_654 ?
O4 Na2 O4 70.45(13) 5_664 4_654 ?
O1 Na2 O4 129.16(13) 2_655 6_554 ?
O1 Na2 O4 129.44(12) . 6_554 ?
O1 Na2 O4 75.02(13) 3_665 6_554 ?
O4 Na2 O4 70.45(13) 5_664 6_554 ?
O4 Na2 O4 70.45(13) 4_654 6_554 ?
O1 Na2 Na1 116.78(12) 2_655 1_554 ?
O1 Na2 Na1 116.78(12) . 1_554 ?
O1 Na2 Na1 116.78(12) 3_665 1_554 ?
O4 Na2 Na1 41.76(8) 5_664 1_554 ?
O4 Na2 Na1 41.76(8) 4_654 1_554 ?
O4 Na2 Na1 41.76(8) 6_554 1_554 ?

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
O5 C1 C2 C3 -10.0(10) . . . . ?
O6 C1 C2 C3 170.2(6) . . . . ?
O5 C1 C2 C21 165.2(7) . . . . ?
O6 C1 C2 C21 -14.6(9) . . . . ?
C21 C2 C3 C4 -0.2(9) . . . . ?
C1 C2 C3 C4 175.2(6) . . . . ?
C2 C3 C4 C5 -0.8(9) . . . . ?
C3 C4 C5 C6 0.5(8) . . . . ?
C3 C4 C5 N1 -175.7(5) . . . . ?
C4 C5 C6 C21 0.9(9) . . . . ?
N1 C5 C6 C21 177.1(6) . . . . ?
N1 C8 C10 O3 -168.1(4) . . . . ?
N1 C8 C10 O4 11.4(7) . . . . ?
N1 C9 C11 O1 163.0(5) . . . . ?
N1 C9 C11 O2 -20.2(7) . . . . ?
C5 C6 C21 C2 -2.0(10) . . . . ?
C3 C2 C21 C6 1.6(10) . . . . ?
C1 C2 C21 C6 -173.8(6) . . . . ?
C4 C5 N1 C8 -27.9(7) . . . . ?
C6 C5 N1 C8 156.1(5) . . . . ?
C4 C5 N1 C9 -171.8(5) . . . . ?
C6 C5 N1 C9 12.1(7) . . . . ?
C4 C5 N1 Zn1 80.0(5) . . . 4_655 ?
C6 C5 N1 Zn1 -96.1(5) . . . 4_655 ?
C10 C8 N1 C5 90.1(5) . . . . ?
C10 C8 N1 C9 -124.7(5) . . . . ?
C10 C8 N1 Zn1 -14.7(5) . . . 4_655 ?
C11 C9 N1 C5 -91.9(5) . . . . ?
C11 C9 N1 C8 123.8(5) . . . . ?
C11 C9 N1 Zn1 13.6(5) . . . 4_655 ?
O2 C11 O1 Na2 -165.6(4) . . . . ?
C9 C11 O1 Na2 11.1(9) . . . . ?
O1 C11 O2 Zn1 -167.6(4) . . . 4_655 ?
C9 C11 O2 Zn1 15.7(6) . . . 4_655 ?
O4 C10 O3 Zn1 -27.9(8) . . . 6_545 ?
C8 C10 O3 Zn1 151.6(3) . . . 6_545 ?
O3 C10 O4 Zn1 -178.7(3) . . . 4_655 ?
C8 C10 O4 Zn1 1.8(6) . . . 4_655 ?
O3 C10 O4 Na1 45.7(7) . . . 4_655 ?
C8 C10 O4 Na1 -133.8(4) . . . 4_655 ?
O3 C10 O4 Na2 -53.7(5) . . . 4_654 ?
C8 C10 O4 Na2 126.8(4) . . . 4_654 ?
O6 C1 O5 Zn1 14.4(10) . . . . ?
C2 C1 O5 Zn1 -165.4(5) . . . . ?
O5 C1 O6 Na1 -48.0(17) . . . . ?
C2 C1 O6 Na1 131.8(11) . . . . ?
C1 O5 Zn1 O2 -177.3(5) . . . 4_655 ?
C1 O5 Zn1 O4 28.4(6) . . . 4_655 ?
C1 O5 Zn1 O3 -80.1(5) . . . 5_665 ?
C1 O5 Zn1 N1 106.1(5) . . . 4_655 ?
C1 O5 Zn1 Na1 -1.3(5) . . . . ?
C1 O6 Na1 O6 -174.7(13) . . . 2_655 ?
C1 O6 Na1 O6 -70.2(14) . . . 3_665 ?
C1 O6 Na1 O4 99.3(13) . . . 5_665 ?
C1 O6 Na1 O4 19.3(13) . . . 4_655 ?
C1 O6 Na1 O4 47.3(17) . . . 6 ?
C1 O6 Na1 Zn1 130.3(13) . . . 2_655 ?
C1 O6 Na1 Zn1 35.5(12) . . . . ?
C1 O6 Na1 Zn1 -28.0(15) . . . 3_665 ?
C1 O6 Na1 Na2 57.6(13) . . . 1_556 ?
O2 Zn1 Na1 O6 154.4(5) 4_655 . . . ?
O5 Zn1 Na1 O6 -6.9(2) . . . . ?
O4 Zn1 Na1 O6 -151.8(2) 4_655 . . . ?
O3 Zn1 Na1 O6 95.8(2) 5_665 . . . ?
N1 Zn1 Na1 O6 -106.9(2) 4_655 . . . ?
O2 Zn1 Na1 O6 99.3(6) 4_655 . . 2_655 ?
O5 Zn1 Na1 O6 -62.0(3) . . . 2_655 ?
O4 Zn1 Na1 O6 153.2(3) 4_655 . . 2_655 ?
O3 Zn1 Na1 O6 40.8(3) 5_665 . . 2_655 ?
N1 Zn1 Na1 O6 -161.9(3) 4_655 . . 2_655 ?
O2 Zn1 Na1 O6 -115.4(5) 4_655 . . 3_665 ?
O5 Zn1 Na1 O6 83.3(2) . . . 3_665 ?
O4 Zn1 Na1 O6 -61.6(2) 4_655 . . 3_665 ?
O3 Zn1 Na1 O6 -174.0(2) 5_665 . . 3_665 ?
N1 Zn1 Na1 O6 -16.7(2) 4_655 . . 3_665 ?
O2 Zn1 Na1 O4 47.7(5) 4_655 . . 5_665 ?
O5 Zn1 Na1 O4 -113.55(16) . . . 5_665 ?
O4 Zn1 Na1 O4 101.6(2) 4_655 . . 5_665 ?
O3 Zn1 Na1 O4 -10.83(14) 5_665 . . 5_665 ?
N1 Zn1 Na1 O4 146.52(13) 4_655 . . 5_665 ?
O2 Zn1 Na1 O4 -53.9(5) 4_655 . . 4_655 ?
O5 Zn1 Na1 O4 144.82(19) . . . 4_655 ?
O3 Zn1 Na1 O4 -112.46(17) 5_665 . . 4_655 ?
N1 Zn1 Na1 O4 44.89(17) 4_655 . . 4_655 ?
O2 Zn1 Na1 O4 -22.2(5) 4_655 . . 6 ?
O5 Zn1 Na1 O4 176.50(16) . . . 6 ?
O4 Zn1 Na1 O4 31.69(16) 4_655 . . 6 ?
O3 Zn1 Na1 O4 -80.78(14) 5_665 . . 6 ?
N1 Zn1 Na1 O4 76.57(13) 4_655 . . 6 ?
O2 Zn1 Na1 Zn1 51.3(5) 4_655 . . 2_655 ?
O5 Zn1 Na1 Zn1 -110.04(14) . . . 2_655 ?
O4 Zn1 Na1 Zn1 105.14(16) 4_655 . . 2_655 ?
O3 Zn1 Na1 Zn1 -7.33(11) 5_665 . . 2_655 ?
N1 Zn1 Na1 Zn1 150.02(10) 4_655 . . 2_655 ?
O2 Zn1 Na1 Zn1 -59.5(5) 4_655 . . 3_665 ?
O5 Zn1 Na1 Zn1 139.20(14) . . . 3_665 ?
O4 Zn1 Na1 Zn1 -5.62(14) 4_655 . . 3_665 ?
O3 Zn1 Na1 Zn1 -118.08(12) 5_665 . . 3_665 ?
N1 Zn1 Na1 Zn1 39.27(11) 4_655 . . 3_665 ?
O2 Zn1 Na1 Na2 -4.1(5) 4_655 . . 1_556 ?
O5 Zn1 Na1 Na2 -165.42(13) . . . 1_556 ?
O4 Zn1 Na1 Na2 49.76(14) 4_655 . . 1_556 ?
O3 Zn1 Na1 Na2 -62.70(10) 5_665 . . 1_556 ?
N1 Zn1 Na1 Na2 94.65(10) 4_655 . . 1_556 ?
C11 O1 Na2 O1 -29.4(7) . . . 2_655 ?
C11 O1 Na2 O1 -133.5(5) . . . 3_665 ?
C11 O1 Na2 O4 50.3(7) . . . 5_664 ?
C11 O1 Na2 O4 98.7(6) . . . 4_654 ?
C11 O1 Na2 O4 146.7(5) . . . 6_554 ?
C11 O1 Na2 Na1 98.5(6) . . . 1_554 ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.732
_refine_diff_density_min         -0.755
_refine_diff_density_rms         0.094
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
1 0.000 0.000 -0.013 891.2 247.1
_platon_squeeze_details          
;
;
_database_code_depnum_ccdc_archive 'CCDC 932848'