data_JAGGLU5M

_publ_requested_journal           '?'
_publ_section_references          
;
 Barbour, L. J. (2001). X-SEED - A software tool for supramolecular
 crystallography. J. Supramol. Chem. 1, 189-191.
 Sheldrick, G. M. (1997). SHELXL97. University of G\ ottingen, Germany.
 Spek, A. L. (2003). J. Appl. Cryst. 36, 7--13.
 Bruker (2005). SAINT-Plus Version 6.45a. Bruker AXS Inc., Madison,
 Wisconsin, USA.
 Sheldrick, G. M. (2008). SADABS Version 2008-1. Bruker AXS Inc.,
 Madison, Wisconsin, USA.
;

_audit_creation_method            SHELXL-97
_chemical_absolute_configuration  'ad'
_chemical_formula_moiety          '(Zn 2+)3, (C4 H5 O4 N 2-)3, (H2 O)'
_chemical_formula_sum             'C12 H17 N3 O13 Zn3'
_chemical_formula_weight          607.40
_chemical_melting_point           ?
_chemical_name_common             ?
_chemical_name_systematic         '?'
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'N' 'N' 0.0061 0.0033 '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'
 'O' 'O' 0.0106 0.0060 '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'
 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_Int_Tables_number       4
_symmetry_cell_setting            'Monoclinic'
_symmetry_space_group_name_H-M    'P 1 21 1'
_symmetry_space_group_name_Hall   'P 2yb'
loop_
  _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, y+1/2, -z'

_cell_angle_alpha                 90.00
_cell_angle_beta                  93.552(7)
_cell_angle_gamma                 90.00
_cell_formula_units_Z             2
_cell_length_a                    8.484(3)
_cell_length_b                    10.491(3)
_cell_length_c                    10.187(3)
_cell_measurement_reflns_used     994
_cell_measurement_temperature     100(2)
_cell_measurement_theta_max       26.92
_cell_measurement_theta_min       2.40
_cell_volume                      905.0(5)
_exptl_absorpt_coefficient_mu     4.025
_exptl_absorpt_correction_T_max   0.6890
_exptl_absorpt_correction_T_min   0.4999
_exptl_absorpt_correction_type    'multi-scan'
_exptl_absorpt_process_details    'SADABS V2008-1 (Sheldrick, 2008)'
_exptl_crystal_F_000              611
_exptl_crystal_colour             colourless
_exptl_crystal_density_diffrn     2.247
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_description        plate
_exptl_crystal_size_max           0.20
_exptl_crystal_size_mid           0.10
_exptl_crystal_size_min           0.10
_exptl_special_details            '?'
_diffrn_ambient_temperature       100(2)
_diffrn_detector_area_resol_mean  ?
_diffrn_measured_fraction_theta_full 0.94
_diffrn_measured_fraction_theta_max 0.94
_diffrn_measurement_device_type   
;
Bruker D8 diffractometer with an APEX detector
;
_diffrn_measurement_method        'ω scans with a narrow frame width'
_diffrn_radiation_monochromator   graphite
_diffrn_radiation_source          'fine-focus sealed tube'
_diffrn_radiation_type            MoK\a
_diffrn_radiation_wavelength      0.71073
_diffrn_reflns_av_R_equivalents   0.0272
_diffrn_reflns_av_sigmaI/netI     0.0931
_diffrn_reflns_limit_h_max        2
_diffrn_reflns_limit_h_min        -10
_diffrn_reflns_limit_k_max        13
_diffrn_reflns_limit_k_min        -12
_diffrn_reflns_limit_l_max        11
_diffrn_reflns_limit_l_min        -12
_diffrn_reflns_number             2561
_diffrn_reflns_theta_full         25.34
_diffrn_reflns_theta_max          27.46
_diffrn_reflns_theta_min          1.94
_diffrn_standards_decay_%         ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_number          ?
_reflns_number_gt                 1970
_reflns_number_total              2432
_reflns_threshold_expression      >2sigma(I)
_computing_cell_refinement        'SAINT v6.45a (Bruker, 2005)'
_computing_data_collection        'SMART v.5.632 (Bruker, 2005)'
_computing_data_reduction         'SAINT v6.45a (Bruker, 2005)'
_computing_molecular_graphics     
;
 OLEX2: a complete structure solution, refinement and analysis program.
 Dolomanov et al., J. Appl. Cryst. (2009). 42, 339-341
;
_computing_publication_material   
;
 OLEX2: a complete structure solution, refinement and analysis program.
 Dolomanov et al., J. Appl. Cryst. (2009). 42, 339-341
;
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max          1.220
_refine_diff_density_min          -1.300
_refine_diff_density_rms          0.195
_refine_ls_R_factor_all           0.0799
_refine_ls_R_factor_gt            0.0599
_refine_ls_abs_structure_Flack    0.11(4)
_refine_ls_abs_structure_details  'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_extinction_coef        ?
_refine_ls_extinction_method      none
_refine_ls_goodness_of_fit_ref    1.063
_refine_ls_hydrogen_treatment     constr
_refine_ls_matrix_type            full
_refine_ls_number_parameters      277
_refine_ls_number_reflns          2432
_refine_ls_number_restraints      170
_refine_ls_restrained_S_all       1.030
_refine_ls_shift/su_max           0.005
_refine_ls_shift/su_mean          0.000
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_wR_factor_gt           0.1309
_refine_ls_wR_factor_ref          0.1400
_refine_ls_weighting_details      
;
calc w=1/[σ²(Fo²)+(0.0696P)²+3.5191P] where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme       calc
_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.
;
_atom_sites_solution_hydrogens    geom
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_thermal_displace_type
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_occupancy
  _atom_site_U_iso_or_equiv
  _atom_site_calc_flag
  _atom_site_refinement_flags
 Zn1 Zn Uani 0.84989(17) 0.38720(14) 0.27171(17) 1.000 0.0146(5) . .
 Zn2 Zn Uani 0.96329(17) 0.46190(13) 0.80901(16) 1.000 0.0154(5) . .
 Zn3 Zn Uani 0.59258(17) 0.11420(14) 0.54205(18) 1.000 0.0161(5) . .
 O1 O Uani 0.7051(10) 0.5320(9) 0.3234(10) 1.000 0.019(3) . .
 O2 O Uani 0.6186(10) 0.7049(9) 0.4179(10) 1.000 0.020(3) . .
 O3 O Uani 1.0193(10) 0.7033(9) 0.7623(10) 1.000 0.019(3) . .
 O4 O Uani 0.8617(10) 0.5644(8) 0.6649(10) 1.000 0.016(3) . .
 O5 O Uani 0.8644(11) 0.2948(8) 0.8309(10) 1.000 0.018(3) . .
 O6 O Uani 0.7412(10) 0.2468(8) 0.6394(9) 1.000 0.014(3) . .
 O7 O Uani 1.0550(10) -0.0041(8) 1.0032(10) 1.000 0.019(3) . .
 O8 O Uani 0.9714(10) -0.0117(8) 0.7967(9) 1.000 0.015(3) . .
 O9 O Uiso 0.7951(10) 0.0125(8) 0.4285(9) 1.000 0.0149(19) . .
 O10 O Uani 0.8137(10) -0.0668(8) 0.2256(10) 1.000 0.018(3) . .
 O11 O Uani 0.6721(12) 0.2882(9) 0.1839(11) 1.000 0.024(3) . .
 O12 O Uani 0.6125(11) 0.2444(9) 0.3854(11) 1.000 0.021(3) . .
 N1 N Uani 1.0441(12) 0.8502(10) 0.5504(13) 1.000 0.018(4) . .
 N2 N Uani 0.6453(13) 0.0229(10) 0.7229(12) 1.000 0.019(4) . .
 N3 N Uani 0.4851(12) -0.0192(11) 0.4192(11) 1.000 0.017(3) . .
 C1 C Uani 0.7293(15) 0.6370(13) 0.3848(15) 1.000 0.017(3) . .
 C2 C Uani 0.8910(15) 0.6822(14) 0.4171(15) 1.000 0.020(3) . .
 C3 C Uani 0.9151(15) 0.7551(12) 0.5488(15) 1.000 0.018(3) . .
 C4 C Uani 0.9364(15) 0.6700(13) 0.6657(15) 1.000 0.017(3) . .
 C5 C Uani 0.7716(14) 0.2263(12) 0.7561(14) 1.000 0.013(3) . .
 C6 C Uani 0.6912(14) 0.1164(13) 0.8223(13) 1.000 0.015(3) . .
 C7 C Uani 0.7883(14) 0.0672(13) 0.9442(15) 1.000 0.014(3) . .
 C8 C Uani 0.9510(14) 0.0136(13) 0.9132(15) 1.000 0.015(3) . .
 C9 C Uani 0.7389(14) -0.0256(13) 0.3198(14) 1.000 0.016(3) . .
 C10 C Uani 0.5599(14) -0.0202(14) 0.2959(15) 1.000 0.021(3) . .
 C11 C Uani 0.5169(15) 0.1042(14) 0.2144(15) 1.000 0.021(3) . .
 C12 C Uani 0.6035(15) 0.2184(14) 0.2666(16) 1.000 0.021(3) . .
 O1WA O Uiso 0.307(3) 0.223(2) 0.956(2) 0.77(3) 0.072(7) . .
 O1WB O Uiso 0.227(9) 0.248(7) 1.024(8) 0.23(3) 0.074(10) . .
 H1 H Uiso 0.92220 0.73870 0.34530 1.000 0.0240 calc R
 H1A H Uiso 1.00390 0.92520 0.51570 1.000 0.0210 calc R
 H1B H Uiso 1.11940 0.82180 0.49610 1.000 0.0210 calc R
 H2 H Uiso 0.96290 0.60780 0.41980 1.000 0.0240 calc R
 H2A H Uiso 0.55820 -0.02120 0.74740 1.000 0.0230 calc R
 H2B H Uiso 0.72620 -0.03440 0.71460 1.000 0.0230 calc R
 H3 H Uiso 0.81560 0.80410 0.55950 1.000 0.0220 calc R
 H3A H Uiso 0.49320 -0.09850 0.45760 1.000 0.0200 calc R
 H3B H Uiso 0.37960 0.00000 0.40470 1.000 0.0200 calc R
 H6 H Uiso 0.59100 0.15130 0.85460 1.000 0.0180 calc R
 H7A H Uiso 0.72760 -0.00040 0.98630 1.000 0.0170 calc R
 H7B H Uiso 0.80390 0.13790 1.00810 1.000 0.0170 calc R
 H10 H Uiso 0.52330 -0.09650 0.24380 1.000 0.0250 calc R
 H11A H Uiso 0.54190 0.09060 0.12180 1.000 0.0250 calc R
 H11B H Uiso 0.40190 0.11990 0.21580 1.000 0.0250 calc R


_geom_special_details             
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su s are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_1
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 Zn1 O1 2.043(9) . . yes
 Zn1 O3 2.263(9) . 2_746 yes
 Zn1 O8 2.010(9) . 2_756 yes
 Zn1 O11 1.997(10) . . yes
 Zn1 N1 2.010(13) . 2_746 yes
 Zn2 O3 2.626(10) . . yes
 Zn2 O4 1.974(10) . . yes
 Zn2 O5 1.962(9) . . yes
 Zn2 O7 1.962(10) . 2_757 yes
 Zn2 O10 1.969(9) . 2_756 yes
 Zn3 O2 2.091(9) . 2_646 yes
 Zn3 O6 2.087(9) . . yes
 Zn3 O9 2.382(9) . . yes
 Zn3 O12 2.115(11) . . yes
 Zn3 N2 2.100(12) . . yes
 Zn3 N3 2.053(11) . . yes
 O1 C1 1.277(17) . . yes
 O2 C1 1.242(16) . . yes
 O3 C4 1.225(17) . . yes
 O4 C4 1.276(16) . . yes
 O5 C5 1.282(16) . . yes
 O6 C5 1.220(17) . . yes
 O7 C8 1.246(17) . . yes
 O8 C8 1.239(18) . . yes
 O9 C9 1.244(17) . . yes
 O10 C9 1.259(17) . . yes
 O11 C12 1.283(18) . . yes
 O12 C12 1.24(2) . . yes
 N1 C3 1.480(16) . . yes
 N1 H1A 0.9200 . . no
 N1 H1B 0.9200 . . no
 N2 C6 1.446(18) . . yes
 N2 H2A 0.9200 . . no
 N2 H2B 0.9200 . . no
 N3 C10 1.442(18) . . yes
 N3 H3A 0.9200 . . no
 N3 H3B 0.9200 . . no
 C1 C2 1.469(18) . . no
 C2 C3 1.55(2) . . no
 C2 H1 0.9900 . . no
 C2 H2 0.9900 . . no
 C3 C4 1.49(2) . . no
 C3 H3 1.0000 . . no
 C5 C6 1.519(18) . . no
 C6 C7 1.536(19) . . no
 C6 H6 1.0000 . . no
 C7 C8 1.541(17) . . no
 C7 H7A 0.9900 . . no
 C7 H7B 0.9900 . . no
 C9 C10 1.524(17) . . no
 C10 C11 1.58(2) . . no
 C10 H10 1.0000 . . no
 C11 C12 1.49(2) . . no
 C11 H11A 0.9900 . . no
 C11 H11B 0.9900 . . no

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_2
  _geom_angle_site_symmetry_3
  _geom_angle_publ_flag
 Zn1 O1 C1 133.4(8) . . . yes
 Zn1 O3 Zn2 161.1(4) 2_756 . . yes
 Zn1 O3 C4 112.5(9) 2_756 . . yes
 Zn1 O8 C8 126.8(8) 2_746 . . yes
 Zn1 O11 C12 111.3(10) . . . yes
 Zn1 N1 C3 115.4(9) 2_756 . . yes
 Zn1 N1 H1A 108.00 2_756 . . no
 Zn1 N1 H1B 108.00 2_756 . . no
 Zn2 O3 C4 76.7(8) . . . yes
 Zn2 O4 C4 105.9(9) . . . yes
 Zn2 O5 C5 133.2(9) . . . yes
 Zn2 O7 C8 130.5(9) 2_747 . . yes
 Zn2 O10 C9 128.3(8) 2_746 . . yes
 Zn3 O2 C1 117.6(9) 2_656 . . yes
 Zn3 O6 C5 115.5(8) . . . yes
 Zn3 O9 C9 109.1(8) . . . yes
 Zn3 O12 C12 126.3(9) . . . yes
 Zn3 N2 C6 109.8(8) . . . yes
 Zn3 N2 H2A 110.00 . . . no
 Zn3 N2 H2B 110.00 . . . no
 Zn3 N3 C10 109.5(8) . . . yes
 Zn3 N3 H3A 110.00 . . . no
 Zn3 N3 H3B 110.00 . . . no
 O1 Zn1 O3 169.0(4) . . 2_746 yes
 O1 Zn1 O8 100.1(4) . . 2_756 yes
 O1 Zn1 O11 93.0(4) . . . yes
 O1 Zn1 N1 98.9(4) . . 2_746 yes
 O1 C1 O2 121.8(12) . . . yes
 O1 C1 C2 120.5(12) . . . yes
 O2 Zn3 O6 96.0(4) 2_646 . . yes
 O2 Zn3 O9 162.0(4) 2_646 . . yes
 O2 Zn3 O12 87.9(4) 2_646 . . yes
 O2 Zn3 N2 100.1(4) 2_646 . . yes
 O2 Zn3 N3 94.3(4) 2_646 . . yes
 O2 C1 C2 117.7(12) . . . yes
 O3 Zn1 O8 90.5(3) 2_746 . 2_756 yes
 O3 Zn1 O11 81.5(4) 2_746 . . yes
 O3 Zn1 N1 77.1(4) 2_746 . 2_746 yes
 O3 Zn2 O4 54.2(3) . . . yes
 O3 Zn2 O5 165.0(3) . . . yes
 O3 Zn2 O7 91.6(3) . . 2_757 yes
 O3 Zn2 O10 85.9(3) . . 2_756 yes
 O3 C4 O4 120.9(13) . . . yes
 O3 C4 C3 120.4(12) . . . yes
 O4 Zn2 O5 113.7(4) . . . yes
 O4 Zn2 O7 124.7(4) . . 2_757 yes
 O4 Zn2 O10 109.3(4) . . 2_756 yes
 O4 C4 C3 118.6(12) . . . yes
 O5 Zn2 O7 89.5(4) . . 2_757 yes
 O5 Zn2 O10 107.8(4) . . 2_756 yes
 O5 C5 O6 124.4(12) . . . yes
 O5 C5 C6 116.0(12) . . . yes
 O6 Zn3 O9 95.5(3) . . . yes
 O6 Zn3 O12 81.6(4) . . . yes
 O6 Zn3 N2 78.3(4) . . . yes
 O6 Zn3 N3 167.6(4) . . . yes
 O6 C5 C6 119.5(11) . . . yes
 O7 Zn2 O10 109.7(4) 2_757 . 2_756 yes
 O7 C8 O8 122.6(12) . . . yes
 O7 C8 C7 120.4(13) . . . yes
 O8 Zn1 O11 133.2(4) 2_756 . . yes
 O8 Zn1 N1 96.3(4) 2_756 . 2_746 yes
 O8 C8 C7 117.0(12) . . . yes
 O9 Zn3 O12 80.2(3) . . . yes
 O9 Zn3 N2 95.8(4) . . . yes
 O9 Zn3 N3 72.9(4) . . . yes
 O9 C9 O10 127.2(11) . . . yes
 O9 C9 C10 117.0(12) . . . yes
 O10 C9 C10 115.8(12) . . . yes
 O11 Zn1 N1 125.9(4) . . 2_746 yes
 O11 C12 O12 120.9(13) . . . yes
 O11 C12 C11 117.4(14) . . . yes
 O12 Zn3 N2 159.0(4) . . . yes
 O12 Zn3 N3 91.9(4) . . . yes
 O12 C12 C11 121.8(13) . . . yes
 N1 C3 C2 113.6(12) . . . yes
 N1 C3 C4 110.0(11) . . . yes
 N1 C3 H3 106.00 . . . no
 N2 Zn3 N3 106.6(4) . . . yes
 N2 C6 C5 108.2(11) . . . yes
 N2 C6 C7 116.5(11) . . . yes
 N2 C6 H6 106.00 . . . no
 N3 C10 C9 110.4(12) . . . yes
 N3 C10 C11 110.6(11) . . . yes
 N3 C10 H10 109.00 . . . no
 C1 C2 C3 115.2(12) . . . no
 C1 C2 H1 108.00 . . . no
 C1 C2 H2 108.00 . . . no
 C2 C3 C4 113.6(11) . . . no
 C2 C3 H3 106.00 . . . no
 C3 N1 H1A 108.00 . . . no
 C3 N1 H1B 108.00 . . . no
 C3 C2 H1 109.00 . . . no
 C3 C2 H2 109.00 . . . no
 C4 C3 H3 106.00 . . . no
 C5 C6 C7 112.4(10) . . . no
 C5 C6 H6 106.00 . . . no
 C6 N2 H2A 110.00 . . . no
 C6 N2 H2B 110.00 . . . no
 C6 C7 C8 113.5(12) . . . no
 C6 C7 H7A 109.00 . . . no
 C6 C7 H7B 109.00 . . . no
 C7 C6 H6 106.00 . . . no
 C8 C7 H7A 109.00 . . . no
 C8 C7 H7B 109.00 . . . no
 C9 C10 C11 108.1(11) . . . no
 C9 C10 H10 109.00 . . . no
 C10 N3 H3A 110.00 . . . no
 C10 N3 H3B 110.00 . . . no
 C10 C11 C12 112.7(12) . . . no
 C10 C11 H11A 109.00 . . . no
 C10 C11 H11B 109.00 . . . no
 C11 C10 H10 109.00 . . . no
 C12 C11 H11A 109.00 . . . no
 C12 C11 H11B 109.00 . . . no
 H1 C2 H2 107.00 . . . no
 H1A N1 H1B 108.00 . . . no
 H2A N2 H2B 108.00 . . . no
 H3A N3 H3B 108.00 . . . no
 H7A C7 H7B 108.00 . . . no
 H11A C11 H11B 108.00 . . . no

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
 Zn1 O1 C1 O2 -171.8(10) . . . . no
 Zn1 O1 C1 C2 9(2) . . . . no
 Zn1 O3 C4 O4 175.8(9) 2_756 . . . no
 Zn1 O3 C4 C3 -7.0(15) 2_756 . . . no
 Zn1 O8 C8 O7 12.0(18) 2_746 . . . no
 Zn1 O8 C8 C7 -167.2(8) 2_746 . . . no
 Zn1 O11 C12 O12 22.6(16) . . . . no
 Zn1 O11 C12 C11 -155.9(9) . . . . no
 Zn1 N1 C3 C2 -152.4(9) 2_756 . . . no
 Zn1 N1 C3 C4 -23.8(13) 2_756 . . . no
 Zn2 O3 C4 O4 13.2(11) . . . . no
 Zn2 O3 C4 C3 -169.6(13) . . . . no
 Zn2 O4 C4 O3 -17.9(15) . . . . no
 Zn2 O4 C4 C3 164.9(10) . . . . no
 Zn2 O5 C5 O6 11(2) . . . . no
 Zn2 O5 C5 C6 -166.0(8) . . . . no
 Zn2 O7 C8 O8 -152.8(10) 2_747 . . . no
 Zn2 O7 C8 C7 26.3(18) 2_747 . . . no
 Zn2 O10 C9 O9 -21(2) 2_746 . . . no
 Zn2 O10 C9 C10 157.9(9) 2_746 . . . no
 Zn3 O2 C1 O1 29.7(18) 2_656 . . . no
 Zn3 O2 C1 C2 -151.1(10) 2_656 . . . no
 Zn3 O6 C5 O5 177.7(10) . . . . no
 Zn3 O6 C5 C6 -5.0(14) . . . . no
 Zn3 O9 C9 O10 168.9(12) . . . . no
 Zn3 O9 C9 C10 -10.0(14) . . . . no
 Zn3 O12 C12 O11 -153.9(10) . . . . no
 Zn3 O12 C12 C11 24.6(18) . . . . no
 Zn3 N2 C6 C5 -31.2(11) . . . . no
 Zn3 N2 C6 C7 -158.9(9) . . . . no
 Zn3 N3 C10 C9 48.2(13) . . . . no
 Zn3 N3 C10 C11 -71.4(11) . . . . no
 O1 Zn1 O8 C8 -97.6(10) . . 2_756 2_756 no
 O1 Zn1 O11 C12 -85.8(9) . . . . no
 O1 Zn1 N1 C3 -174.4(8) . . 2_746 2_746 no
 O1 C1 C2 C3 -145.7(13) . . . . no
 O2 Zn3 O6 C5 88.6(9) 2_646 . . . no
 O2 Zn3 O12 C12 -112.7(11) 2_646 . . . no
 O2 Zn3 N2 C6 -70.6(8) 2_646 . . . no
 O2 Zn3 N3 C10 127.8(9) 2_646 . . . no
 O2 C1 C2 C3 35.1(19) . . . . no
 O3 Zn1 O11 C12 84.7(9) 2_746 . . . no
 O3 Zn2 O4 C4 8.7(8) . . . . no
 O3 Zn2 O7 C8 -78.2(11) . . 2_757 2_757 no
 O3 Zn2 O10 C9 -47.4(11) . . 2_756 2_756 no
 O4 Zn2 O3 C4 -9.0(8) . . . . no
 O4 Zn2 O5 C5 18.0(12) . . . . no
 O4 Zn2 O7 C8 -124.4(11) . . 2_757 2_757 no
 O4 Zn2 O10 C9 2.4(12) . . 2_756 2_756 no
 O5 Zn2 O4 C4 178.5(8) . . . . no
 O5 Zn2 O7 C8 116.8(11) . . 2_757 2_757 no
 O5 Zn2 O10 C9 126.3(11) . . 2_756 2_756 no
 O5 C5 C6 N2 -157.5(11) . . . . no
 O5 C5 C6 C7 -27.4(16) . . . . no
 O6 Zn3 O2 C1 -137.5(10) . . 2_646 2_646 no
 O6 Zn3 O9 C9 -147.4(9) . . . . no
 O6 Zn3 O12 C12 150.9(11) . . . . no
 O6 Zn3 N2 C6 23.5(8) . . . . no
 O6 C5 C6 N2 25.0(15) . . . . no
 O6 C5 C6 C7 155.1(11) . . . . no
 O7 Zn2 O3 C4 -141.9(8) 2_757 . . . no
 O7 Zn2 O4 C4 71.5(9) 2_757 . . . no
 O7 Zn2 O5 C5 146.1(12) 2_757 . . . no
 O8 Zn1 O1 C1 -44.8(13) 2_756 . . . no
 O8 Zn1 O11 C12 167.3(8) 2_756 . . . no
 O9 Zn3 O6 C5 -105.3(9) . . . . no
 O9 Zn3 O12 C12 53.8(10) . . . . no
 O9 Zn3 N2 C6 118.0(8) . . . . no
 O9 Zn3 N3 C10 -39.3(8) . . . . no
 O9 C9 C10 N3 -22.7(17) . . . . no
 O9 C9 C10 C11 98.5(14) . . . . no
 O10 Zn2 O3 C4 108.4(8) 2_756 . . . no
 O10 Zn2 O4 C4 -61.1(9) 2_756 . . . no
 O10 Zn2 O5 C5 -103.3(12) 2_756 . . . no
 O10 C9 C10 N3 158.3(12) . . . . no
 O10 C9 C10 C11 -80.5(15) . . . . no
 O11 Zn1 O1 C1 -179.7(13) . . . . no
 O11 Zn1 O3 C4 -135.2(9) . . 2_746 2_746 no
 O11 Zn1 O8 C8 6.3(12) . . 2_756 2_756 no
 O11 Zn1 N1 C3 85.3(9) . . 2_746 2_746 no
 O12 Zn3 O2 C1 141.1(11) . . 2_646 2_646 no
 O12 Zn3 O6 C5 175.5(9) . . . . no
 O12 Zn3 O9 C9 -67.0(9) . . . . no
 O12 Zn3 N2 C6 40.4(16) . . . . no
 O12 Zn3 N3 C10 39.8(9) . . . . no
 N1 Zn1 O1 C1 53.2(13) 2_746 . . . no
 N1 Zn1 O11 C12 17.4(11) 2_746 . . . no
 N1 C3 C4 O3 19.9(17) . . . . no
 N1 C3 C4 O4 -162.8(11) . . . . no
 N2 Zn3 O2 C1 -58.4(11) . . 2_646 2_646 no
 N2 Zn3 O6 C5 -10.5(9) . . . . no
 N2 Zn3 O9 C9 133.8(9) . . . . no
 N2 Zn3 O12 C12 134.2(13) . . . . no
 N2 Zn3 N3 C10 -130.3(8) . . . . no
 N2 C6 C7 C8 63.7(14) . . . . no
 N3 Zn3 O2 C1 49.4(11) . . 2_646 2_646 no
 N3 Zn3 O9 C9 28.1(9) . . . . no
 N3 Zn3 O12 C12 -18.5(11) . . . . no
 N3 Zn3 N2 C6 -168.3(8) . . . . no
 N3 C10 C11 C12 75.3(14) . . . . no
 C1 C2 C3 N1 -151.5(12) . . . . no
 C1 C2 C3 C4 81.8(15) . . . . no
 C2 C3 C4 O3 148.5(12) . . . . no
 C2 C3 C4 O4 -34.2(16) . . . . no
 C5 C6 C7 C8 -62.0(15) . . . . no
 C6 C7 C8 O7 164.6(12) . . . . no
 C6 C7 C8 O8 -16.2(17) . . . . no
 C9 C10 C11 C12 -45.7(16) . . . . no
 C10 C11 C12 O11 131.3(13) . . . . no
 C10 C11 C12 O12 -47.2(17) . . . . no

loop_
  _geom_hbond_atom_site_label_D
  _geom_hbond_atom_site_label_H
  _geom_hbond_atom_site_label_A
  _geom_hbond_distance_DH
  _geom_hbond_distance_HA
  _geom_hbond_distance_DA
  _geom_hbond_angle_DHA
  _geom_hbond_site_symmetry_A
  _geom_hbond_publ_flag
 N1 H1A O9 0.9200 2.1400 2.929(14) 144.00 1_565 yes
 N1 H1B O6 0.9200 2.0300 2.944(15) 172.00 2_756 yes
 N2 H2A O1 0.9200 2.3700 2.983(14) 124.00 2_646 yes
 N2 H2B O8 0.9200 2.2100 2.845(14) 126.00 . yes
 N3 H3A O2 0.9200 2.3700 3.109(15) 138.00 1_545 yes
 N3 H3A O12 0.9200 2.5000 3.317(15) 148.00 2_646 yes
 N3 H3B O4 0.9200 2.2300 3.138(14) 169.00 2_646 yes
 C2 H1 O10 0.9900 2.5200 3.318(17) 137.00 1_565 yes
 C3 H3 O2 1.0000 2.3800 2.823(16) 106.00 . yes
 C3 H3 O9 1.0000 2.5600 3.111(16) 114.00 1_565 yes
 C7 H7A O10 0.9900 2.6000 3.188(18) 118.00 1_556 yes