data_ZN2IDSBIPY
_publ_contact_author_address      
;
 Department of Chemistry
 University of Liverpool
 Crown Street
 Liverpool, L69 7ZD
 United Kingdom
;
_publ_contact_author_email        'm.j.rosseinsky@liv.ac.uk'
_publ_contact_author_fax          '(+44) 151 794 3598'
_publ_contact_author_name         'Matthew J. Rosseinsky'
_publ_contact_author_phone        '(+44) 151 794 3504'
_publ_contact_letter              
;
 Please consider this CIF for publication. I certify that this contibution is
 the
 original work of those listed as authors that it has not been published
 before (in any language or medium) and is not being considered for publication
 elsewhere that all authors concur with and are aware of the submission that
 all workers involved in the study are listed as authors or given proper credit
 in the acknowledgements that I have obtained permission for and acknowledged
 the source of any excerpts from other copyright works and that to the best of
 my knowledge the paper contains no statements which are libellous, unlawful or
 in any way actionable. All coauthors have made significant scientific
 contributions to the work reported, including the ideas and their execution,
 and share responsibility and accountability for the results.
;
_publ_requested_journal           '?'
_publ_section_abstract            
;
 A new mixed-ligand three-dimensional metal-organic framework is reported,
 where
 one component, meso-iminodisuccinic acid, is formed in-situ by
 the
 dimerization of aspartic acid under solvothermal conditions. The presence of a
 pillaring co-ligand renders the framework truly porous and robust to guest
 loss.
;
_publ_section_title               
;
A Nanoporous Amino Acid Derived Material Formed via In-Situ Dimerization of
Aspartic Acid.
;
#Added by publCIF
_audit_creation_method            SHELXL-97
_audit_update_record              '2008-01-27'
# Formatted by J.Bacsa
loop_
  _publ_author_name
  _publ_author_address
  _publ_author_footnote
 'Bacsa, John'
;
 Department of Chemistry 
 University of Liverpool 
 Crown Street 
 Liverpool, L69 7ZD 
 United Kingdom 
;
 .
 'Rosseinsky, Matthew J.'
;
 Department of Chemistry 
 University of Liverpool 
 Crown Street 
 Liverpool, L69 7ZD 
 United Kingdom 
;
 .
 'Gould, Jamie A.'
;
 Department of Chemistry 
 University of Liverpool 
 Crown Street 
 Liverpool, L69 7ZD 
 United Kingdom 
;
 .

_chemical_absolute_configuration  ad
_chemical_formula_moiety          '(Zn 2+)2, (C10 H10 N2), (C8 H7 N O8 2-)'
_chemical_formula_sum             'C18 H15 N3 O8 Zn2'
_chemical_formula_weight          532.07
_chemical_melting_point           ?
_chemical_name_common             'Zn2IDSbipy'
_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_cell_setting            'Orthorhombic'
_symmetry_space_group_name_H-M    'P 21 21 21'
_symmetry_space_group_name_Hall   'P 2ac 2ab'
loop_
  _symmetry_equiv_pos_as_xyz
 '-x+1/2, -y, z+1/2'
 'x+1/2, -y+1/2, -z'
 'x, y, z'
 '-x, y+1/2, -z+1/2'

_cell_angle_alpha                 90.00
_cell_angle_beta                  90.00
_cell_angle_gamma                 90.00
_cell_formula_units_Z             4
_cell_length_a                    10.0245(4)
_cell_length_b                    10.8912(4)
_cell_length_c                    20.7145(8)
_cell_measurement_reflns_used     6188
_cell_measurement_temperature     100(2)
_cell_measurement_theta_max       28.747
_cell_measurement_theta_min       0.992
_cell_volume                      2261.59(15)
_exptl_absorpt_coefficient_mu     1.958
_exptl_absorpt_correction_T_max   0.9786
_exptl_absorpt_correction_T_min   0.8124
_exptl_absorpt_correction_type    'multi-scan'
_exptl_absorpt_process_details    'SADABS (Sheldrick, 2004)'
_exptl_crystal_F_000              1072
_exptl_crystal_colour             'yellow'
_exptl_crystal_density_diffrn     1.563
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_description        'prism'
_exptl_crystal_size_max           0.10
_exptl_crystal_size_mid           0.02
_exptl_crystal_size_min           0.01
_exptl_special_details            '?'
_diffrn_ambient_temperature       100(2)
_diffrn_detector_area_resol_mean  ?
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type   'Bruker D8 diffractometer with APEX detector'
_diffrn_measurement_method        ?
_diffrn_radiation_monochromator   'Silicon 111'
_diffrn_radiation_source          'Daresbury SRS, Station 16.2SMX'
_diffrn_radiation_type            'synchrotron'
_diffrn_radiation_wavelength      0.6710
_diffrn_reflns_av_R_equivalents   0.0599
_diffrn_reflns_av_sigmaI/netI     0.1118
_diffrn_reflns_limit_h_max        12
_diffrn_reflns_limit_h_min        -12
_diffrn_reflns_limit_k_max        11
_diffrn_reflns_limit_k_min        -13
_diffrn_reflns_limit_l_max        26
_diffrn_reflns_limit_l_min        -26
_diffrn_reflns_number             18672
_diffrn_reflns_theta_full         27.10
_diffrn_reflns_theta_max          27.10
_diffrn_reflns_theta_min          1.87
_diffrn_standards_decay_%         ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_number          ?
_reflns_number_gt                 4321
_reflns_number_total              4880
_reflns_threshold_expression      >2sigma(I)
_computing_cell_refinement        'APEXII (Bruker, 2004)'
_computing_data_collection        'APEXII (Bruker, 2004)'
_computing_data_reduction         'APEXII (Bruker, 2004)'
_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          2.689
_refine_diff_density_min          -0.820
_refine_diff_density_rms          0.200
_refine_ls_R_factor_all           0.1164
_refine_ls_R_factor_gt            0.1079
_refine_ls_abs_structure_Flack    0.00
_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    1.087
_refine_ls_hydrogen_treatment     mixed
_refine_ls_matrix_type            full
_refine_ls_number_parameters      525
_refine_ls_number_reflns          4880
_refine_ls_number_restraints      629
_refine_ls_restrained_S_all       1.055
_refine_ls_shift/su_max           0.007
_refine_ls_shift/su_mean          0.003
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_wR_factor_gt           0.2707
_refine_ls_wR_factor_ref          0.2832
_refine_ls_weighting_details      
;
calc w=1/[σ²(Fo²)+(0.1544P)²+5.4591P] where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme       calc
_refine_special_details           
;
 The crystal was disordered and twinned. The following twin law was used in the
 refinement: TWIN
 1 0 0 0 -1 0 0 0 -1 -4 (two-fold rotation about c, with inversion twinning
 for both components).
 Refined with a 2-component global disorder model, with component b related to
 a
 by the translation operation (1/2 0 0).
 The refined BASF parameters indicates that there is inversion twinning, with
 an almost equal amount of the inverted structure.
 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_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
 N1A N 1.1210(8) 0.9687(4) 0.2642(3) 0.0412(15) Uani 0.7164(11) 1 d PDU . 1
 H1AN H 1.1167(5) 1.0551(5) 0.2528(9) 0.017(15) Uiso 0.7164(11) 1 d PD . 1
 O1A O 1.3196(8) 0.8880(9) 0.1891(3) 0.0611(19) Uani 0.7164(11) 1 d PDU . 1
 C1A C 1.3476(8) 0.9087(9) 0.2472(4) 0.0344(19) Uani 0.7164(11) 1 d PDU . 1
 O2A O 1.4658(7) 0.9013(8) 0.2673(3) 0.0536(18) Uani 0.7164(11) 1 d PDU . 1
 C2A C 1.2434(7) 0.9332(7) 0.2967(4) 0.0363(18) Uani 0.7164(11) 1 d PDU . 1
 H2A H 1.2253 0.8538 0.3194 0.044 Uiso 0.7164(11) 1 calc PR . 1
 C5A C 1.2926(9) 1.0244(8) 0.3475(4) 0.046(2) Uani 0.7164(11) 1 d PD . 1
 H5A1 H 1.2248 1.0321 0.3821 0.055 Uiso 0.7164(11) 1 calc PR . 1
 H5A2 H 1.3759 0.9931 0.3672 0.055 Uiso 0.7164(11) 1 calc PR . 1
 O5A O 1.3178(9) 1.1688(7) 0.2604(4) 0.068(2) Uani 0.7164(11) 1 d PDU . 1
 C6A C 1.3183(12) 1.1488(9) 0.3184(5) 0.0600(17) Uani 0.7164(11) 1 d PDU . 1
 O6A O 1.3603(15) 1.2327(9) 0.3570(6) 0.081(3) Uani 0.7164(11) 1 d PDU . 1
 O3A O 0.9085(7) 0.9082(7) 0.1900(3) 0.0468(16) Uani 0.7164(11) 1 d PDU . 1
 C4A C 0.8794(10) 0.9236(16) 0.2490(4) 0.047(2) Uani 0.7164(11) 1 d PDU . 1
 O4A O 0.7574(7) 0.9256(8) 0.2699(4) 0.0556(19) Uani 0.7164(11) 1 d PDU . 1
 C3A C 0.9871(9) 0.9383(8) 0.2986(5) 0.050(3) Uani 0.7164(11) 1 d PDU . 1
 H3A H 0.9987 0.8566 0.3198 0.060 Uiso 0.7164(11) 1 calc PR . 1
 C7A C 0.9528(11) 1.0301(8) 0.3518(5) 0.052(2) Uani 0.7164(11) 1 d PD . 1
 H7A1 H 0.8750 0.9994 0.3765 0.062 Uiso 0.7164(11) 1 calc PR . 1
 H7A2 H 1.0291 1.0366 0.3820 0.062 Uiso 0.7164(11) 1 calc PR . 1
 O7A O 0.9353(10) 1.1801(8) 0.2677(5) 0.080(3) Uani 0.7164(11) 1 d PDU . 1
 C8A C 0.9208(11) 1.1561(8) 0.3253(6) 0.0600(17) Uani 0.7164(11) 1 d PDU . 1
 O8A O 0.8948(9) 1.2402(8) 0.3659(5) 0.077(3) Uani 0.7164(11) 1 d PDU . 1
 Zn1A Zn 1.11579(14) 0.89327(9) 0.17239(5) 0.0487(3) Uani 0.7164(11) 1 d PD . 1
 N2A N 1.1168(10) 1.0319(7) 0.1049(4) 0.0530(19) Uani 0.7164(11) 1 d PDU . 1
 C9A C 1.0397(14) 1.0244(11) 0.0527(6) 0.080(3) Uani 0.7164(11) 1 d PDU . 1
 H9A H 0.9935 0.9496 0.0451 0.096 Uiso 0.7164(11) 1 calc PR . 1
 C10A C 1.0228(13) 1.1199(11) 0.0084(7) 0.086(4) Uani 0.7164(11) 1 d PDU . 1
 H10A H 0.9524 1.1191 -0.0223 0.103 Uiso 0.7164(11) 1 calc PR . 1
 C11A C 1.1123(11) 1.2146(8) 0.0114(4) 0.051(2) Uani 0.7164(11) 1 d PDU . 1
 C12A C 1.1969(15) 1.2210(11) 0.0624(6) 0.086(4) Uani 0.7164(11) 1 d PDU . 1
 H12A H 1.2541 1.2901 0.0669 0.103 Uiso 0.7164(11) 1 calc PR . 1
 C13A C 1.2009(14) 1.1276(10) 0.1082(5) 0.083(4) Uani 0.7164(11) 1 d PDU . 1
 H13A H 1.2641 1.1317 0.1423 0.100 Uiso 0.7164(11) 1 calc PRD . 1
 N3A N 1.1178(10) 1.4894(7) -0.1392(3) 0.0448(16) Uani 0.7164(11) 1 d PDU . 1
 C14A C 1.1688(13) 1.5101(10) -0.0801(5) 0.066(3) Uani 0.7164(11) 1 d PDU . 1
 H14A H 1.2047 1.5891 -0.0713 0.080 Uiso 0.7164(11) 1 calc PR . 1
 C15A C 1.1721(12) 1.4225(8) -0.0311(5) 0.059(3) Uani 0.7164(11) 1 d PDU . 1
 H15A H 1.2133 1.4396 0.0092 0.071 Uiso 0.7164(11) 1 calc PR . 1
 C16A C 1.1141(12) 1.3109(8) -0.0429(4) 0.051(2) Uani 0.7164(11) 1 d PDU . 1
 C17A C 1.0640(11) 1.2871(9) -0.1020(5) 0.059(2) Uani 0.7164(11) 1 d PDU . 1
 H17A H 1.0301 1.2077 -0.1115 0.071 Uiso 0.7164(11) 1 calc PR . 1
 C18A C 1.0614(12) 1.3774(9) -0.1491(5) 0.063(3) Uani 0.7164(11) 1 d PDU . 1
 H18A H 1.0192 1.3607 -0.1892 0.076 Uiso 0.7164(11) 1 calc PR . 1
 Zn2A Zn 0.62237(11) 0.87934(9) 0.20751(5) 0.0409(3) Uani 0.7164(11) 1 d PDU . 1
 N1B N 0.6380(14) 0.9698(5) 0.2654(6) 0.040(4) Uani 0.2836(11) 1 d PDU . -2
 H1NB H 0.6334(5) 1.0553(11) 0.2524(17) 0.03(6) Uiso 0.2836(11) 1 d PD . -2
 O1B O 0.8399(15) 0.893(2) 0.1935(7) 0.062(4) Uani 0.2836(11) 1 d PDU . -2
 C1B C 0.8657(18) 0.918(5) 0.2516(9) 0.050(4) Uani 0.2836(11) 1 d PDU . -2
 O2B O 0.9822(17) 0.913(2) 0.2756(10) 0.068(7) Uani 0.2836(11) 1 d PDU . -2
 C2B C 0.7571(13) 0.9363(13) 0.3003(7) 0.039(4) Uani 0.2836(11) 1 d PDU . -2
 H2B H 0.7397 0.8543 0.3204 0.046 Uiso 0.2836(11) 1 calc PR . -2
 C5B C 0.795(2) 1.0236(13) 0.3552(8) 0.047(6) Uani 0.2836(11) 1 d PD . -2
 H5B1 H 0.7268 1.0211 0.3895 0.056 Uiso 0.2836(11) 1 calc PR . -2
 H5B2 H 0.8819 0.9982 0.3742 0.056 Uiso 0.2836(11) 1 calc PR . -2
 O5B O 0.8189(13) 1.1754(10) 0.2700(5) 0.032(3) Uani 0.2836(11) 1 d PDU . -2
 C6B C 0.806(2) 1.1520(14) 0.3281(8) 0.050(5) Uani 0.2836(11) 1 d PDU . -2
 O6B O 0.8367(19) 1.2306(15) 0.3713(8) 0.052(5) Uani 0.2836(11) 1 d PDU . -2
 O3B O 0.4306(13) 0.8998(17) 0.1891(6) 0.050(4) Uani 0.2836(11) 1 d PDU . -2
 C4B C 0.3962(14) 0.921(3) 0.2466(8) 0.046(6) Uani 0.2836(11) 1 d PDU . -2
 O4B O 0.2756(13) 0.916(2) 0.2678(8) 0.058(5) Uani 0.2836(11) 1 d PDU . -2
 C3B C 0.5019(13) 0.9392(13) 0.2973(7) 0.050(3) Uani 0.2836(11) 1 d PD . -2
 H3B H 0.5125 0.8597 0.3210 0.060 Uiso 0.2836(11) 1 calc PR . -2
 C7B C 0.456(2) 1.0367(15) 0.3467(8) 0.052(2) Uani 0.2836(11) 1 d PD . -2
 H7B1 H 0.3779 1.0056 0.3707 0.062 Uiso 0.2836(11) 1 calc PR . -2
 H7B2 H 0.5290 1.0514 0.3782 0.062 Uiso 0.2836(11) 1 calc PR . -2
 O7B O 0.464(2) 1.176(2) 0.2586(9) 0.076(6) Uani 0.2836(11) 1 d PDU . -2
 C8B C 0.4205(19) 1.1567(15) 0.3138(9) 0.046(5) Uani 0.2836(11) 1 d PDU . -2
 O8B O 0.378(5) 1.242(2) 0.3498(14) 0.080(3) Uani 0.2836(11) 1 d PDU . -2
 Zn1B Zn 0.6407(3) 0.8927(2) 0.17263(16) 0.0487(3) Uani 0.2836(11) 1 d PDU . -2
 N2B N 0.630(2) 1.0323(13) 0.1074(10) 0.082(6) Uani 0.2836(11) 1 d PGDU . -2
 C9B C 0.539(3) 1.028(2) 0.0594(13) 0.083(7) Uani 0.2836(11) 1 d PGDU . -2
 H9B H 0.5127 0.9566 0.0565 0.100 Uiso 0.2836(11) 1 d PG . -2
 C10B C 0.529(3) 1.124(2) 0.0151(15) 0.087(7) Uani 0.2836(11) 1 d PGDU . -2
 H10B H 0.4794 1.1012 -0.0175 0.105 Uiso 0.2836(11) 1 d PG . -2
 C11B C 0.628(2) 1.2112(17) 0.0149(10) 0.079(7) Uani 0.2836(11) 1 d PGDU . -2
 C12B C 0.718(3) 1.217(2) 0.0631(11) 0.098(7) Uani 0.2836(11) 1 d PGDU . -2
 H12B H 0.7714 1.2878 0.0678 0.118 Uiso 0.2836(11) 1 d PG . -2
 C13B C 0.7057(4) 1.1355(6) 0.1140(4) 0.098(7) Uani 0.2836(11) 1 d PGDU . -2
 H13B H 0.7579 1.1473 0.1518 0.118 Uiso 0.2836(11) 1 d PGD . -2
 N3B N 0.6288(9) 1.4870(8) -0.1383(4) 0.077(6) Uani 0.2836(11) 1 d PGDU . -2
 C14B C 0.6775(9) 1.5061(8) -0.0790(5) 0.092(7) Uani 0.2836(11) 1 d PGDU . -2
 H14B H 0.7124 1.5856 -0.0704 0.110 Uiso 0.2836(11) 1 d PG . -2
 C15B C 0.6823(8) 1.4219(7) -0.0290(4) 0.074(6) Uani 0.2836(11) 1 d PGDU . -2
 H15B H 0.7252 1.4407 0.0107 0.089 Uiso 0.2836(11) 1 d PG . -2
 C16B C 0.6226(7) 1.3104(7) -0.0392(4) 0.072(6) Uani 0.2836(11) 1 d PGDU . -2
 C17B C 0.5686(8) 1.2865(7) -0.0983(3) 0.078(7) Uani 0.2836(11) 1 d PGDU . -2
 H17B H 0.5313 1.2081 -0.1071 0.093 Uiso 0.2836(11) 1 d PG . -2
 C18B C 0.5682(9) 1.3769(8) -0.1455(4) 0.090(7) Uani 0.2836(11) 1 d PGDU . -2
 H18B H 0.5232 1.3606 -0.1849 0.107 Uiso 0.2836(11) 1 d PG . -2
 Zn2B Zn 0.1333(3) 0.8810(2) 0.20929(13) 0.0409(3) Uani 0.2836(11) 1 d PGD . -2


_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
 N1A H1AN 0.970(2) . ?
 N1A C2A 1.451(10) . ?
 N1A C3A 1.555(11) . ?
 N1A Zn1A 2.072(6) . ?
 O1A C1A 1.256(9) . ?
 O1A Zn1A 2.071(8) . ?
 C1A O2A 1.258(9) . ?
 C1A C2A 1.487(10) . ?
 O2A Zn2A 2.013(7) 1_655 ?
 C2A H2A 1.0000 . ?
 C2A C5A 1.529(10) . ?
 C5A H5A1 0.9900 . ?
 C5A H5A2 0.9900 . ?
 C5A C6A 1.504(11) . ?
 O5A C6A 1.222(11) . ?
 O5A Zn2A 2.461(8) 4_755 ?
 C6A O6A 1.285(12) . ?
 O6A Zn2A 2.090(13) 4_755 ?
 O3A C4A 1.269(9) . ?
 O3A Zn1A 2.115(7) . ?
 C4A O4A 1.297(11) . ?
 C4A C3A 1.497(12) . ?
 O4A Zn2A 1.938(7) . ?
 C3A H3A 1.0000 . ?
 C3A C7A 1.528(12) . ?
 C7A H7A1 0.9900 . ?
 C7A H7A2 0.9900 . ?
 C7A C8A 1.512(11) . ?
 O7A C8A 1.230(12) . ?
 C8A O8A 1.270(12) . ?
 O8A Zn1A 1.849(10) 4_755 ?
 Zn1A O8A 1.849(10) 4_745 ?
 Zn1A N2A 2.057(7) . ?
 N2A C9A 1.332(11) . ?
 N2A C13A 1.342(10) . ?
 C9A H9A 0.9500 . ?
 C9A C10A 1.397(11) . ?
 C10A H10A 0.9500 . ?
 C10A C11A 1.367(11) . ?
 C11A C12A 1.357(11) . ?
 C11A C16A 1.538(10) . ?
 C12A H12A 0.9500 . ?
 C12A C13A 1.391(11) . ?
 C13A H13A 0.9500 . ?
 N3A C14A 1.344(10) . ?
 N3A C18A 1.360(10) . ?
 N3A Zn2A 2.013(7) 3_575 ?
 C14A H14A 0.9500 . ?
 C14A C15A 1.394(10) . ?
 C15A H15A 0.9500 . ?
 C15A C16A 1.369(10) . ?
 C16A C17A 1.348(10) . ?
 C17A H17A 0.9500 . ?
 C17A C18A 1.384(11) . ?
 C18A H18A 0.9500 . ?
 Zn2A O2A 2.013(7) 1_455 ?
 Zn2A O5A 2.461(8) 4_745 ?
 Zn2A O6A 2.090(13) 4_745 ?
 Zn2A N3A 2.013(7) 3_475 ?
 Zn2A H1NB 2.13(3) . ?
 N1B H1NB 0.970(2) . ?
 N1B C2B 1.443(15) . ?
 N1B C3B 1.552(16) . ?
 N1B Zn1B 2.098(11) . ?
 O1B C1B 1.261(14) . ?
 O1B Zn1B 2.041(14) . ?
 C1B O2B 1.270(16) . ?
 C1B C2B 1.497(16) . ?
 C2B H2B 1.0000 . ?
 C2B C5B 1.530(15) . ?
 C5B H5B1 0.9900 . ?
 C5B H5B2 0.9900 . ?
 C5B C6B 1.510(15) . ?
 O5B C6B 1.239(15) . ?
 C6B O6B 1.275(16) . ?
 O3B C4B 1.262(14) . ?
 O3B Zn1B 2.133(13) . ?
 C4B O4B 1.286(15) . ?
 C4B C3B 1.505(15) . ?
 O4B Zn2B 1.910(14) . ?
 C3B H3B 1.0000 . ?
 C3B C7B 1.544(16) . ?
 C7B H7B1 0.9900 . ?
 C7B H7B2 0.9900 . ?
 C7B C8B 1.517(16) . ?
 O7B C8B 1.243(16) . ?
 C8B O8B 1.261(16) . ?
 Zn1B N2B 2.038(13) . ?
 N2B C9B 1.3456 . ?
 N2B C13B 1.363(12) . ?
 C9B H9B 0.82(6) . ?
 C9B C10B 1.395(14) . ?
 C10B H10B 0.87(3) . ?
 C10B C11B 1.374(14) . ?
 C11B C12B 1.3473 . ?
 C11B C16B 1.557(14) . ?
 C12B H12B 0.940(17) . ?
 C12B C13B 1.387(13) . ?
 C13B H13B 0.9502 . ?
 N3B C14B 1.3381 . ?
 N3B C18B 1.3518 . ?
 C14B H14B 0.9501 . ?
 C14B C15B 1.3846 . ?
 C15B H15B 0.9499 . ?
 C15B C16B 1.3700 . ?
 C16B C17B 1.3647 . ?
 C17B H17B 0.9499 . ?
 C17B C18B 1.3881 . ?
 C18B H18B 0.9501 . ?

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
 N1A C2A C1A 108.7(6) . . ?
 N1A C2A H2A 107.2 . . ?
 N1A C2A C5A 114.7(6) . . ?
 N1A C3A H3A 106.9 . . ?
 N1A Zn1A O3A 80.6(3) . . ?
 O1A C1A O2A 121.0(8) . . ?
 O1A C1A C2A 122.4(7) . . ?
 O1A Zn1A N1A 80.4(3) . . ?
 O1A Zn1A O3A 160.2(2) . . ?
 C1A O1A Zn1A 112.1(6) . . ?
 C1A O2A Zn2A 122.5(6) . 1_655 ?
 C1A C2A H2A 107.2 . . ?
 C1A C2A C5A 111.4(7) . . ?
 O2A C1A C2A 116.4(7) . . ?
 O2A Zn2A O5A 97.7(3) 1_455 4_745 ?
 O2A Zn2A O6A 123.3(5) 1_455 4_745 ?
 O2A Zn2A N3A 109.3(3) 1_455 3_475 ?
 O2A Zn2A H1NB 70.4(5) 1_455 . ?
 C2A N1A H1AN 114.1(8) . . ?
 C2A N1A C3A 117.3(6) . . ?
 C2A N1A Zn1A 110.0(5) . . ?
 C2A C5A H5A1 109.4 . . ?
 C2A C5A H5A2 109.4 . . ?
 C5A C2A H2A 107.2 . . ?
 H5A1 C5A H5A2 108.0 . . ?
 O5A C6A C5A 123.7(9) . . ?
 O5A C6A O6A 119.1(10) . . ?
 O5A Zn2A H1NB 134.9(7) 4_745 . ?
 C6A C5A C2A 111.3(7) . . ?
 C6A C5A H5A1 109.4 . . ?
 C6A C5A H5A2 109.3 . . ?
 C6A O5A Zn2A 84.2(6) . 4_755 ?
 C6A O6A Zn2A 99.9(9) . 4_755 ?
 O6A C6A C5A 116.5(10) . . ?
 O6A Zn2A O5A 56.0(3) 4_745 4_745 ?
 O6A Zn2A H1NB 164.0(7) 4_745 . ?
 O3A C4A O4A 122.7(9) . . ?
 O3A C4A C3A 120.7(9) . . ?
 C4A O3A Zn1A 113.6(6) . . ?
 C4A O4A Zn2A 115.5(6) . . ?
 C4A C3A N1A 109.3(7) . . ?
 C4A C3A H3A 106.9 . . ?
 C4A C3A C7A 113.8(8) . . ?
 O4A C4A C3A 116.6(8) . . ?
 O4A Zn2A O2A 95.9(3) . 1_455 ?
 O4A Zn2A O5A 83.8(3) . 4_745 ?
 O4A Zn2A O6A 124.6(5) . 4_745 ?
 O4A Zn2A N3A 107.5(4) . 3_475 ?
 O4A Zn2A H1NB 55.9(5) . . ?
 C3A N1A H1AN 106.2(9) . . ?
 C3A N1A Zn1A 108.3(5) . . ?
 C3A C7A H7A1 109.1 . . ?
 C3A C7A H7A2 109.2 . . ?
 C7A C3A N1A 112.7(7) . . ?
 C7A C3A H3A 106.9 . . ?
 H7A1 C7A H7A2 107.9 . . ?
 O7A C8A C7A 121.3(9) . . ?
 O7A C8A O8A 120.9(10) . . ?
 C8A C7A C3A 112.2(8) . . ?
 C8A C7A H7A1 109.2 . . ?
 C8A C7A H7A2 109.2 . . ?
 C8A O8A Zn1A 112.1(9) . 4_755 ?
 O8A C8A C7A 117.2(10) . . ?
 O8A Zn1A N1A 138.8(3) 4_745 . ?
 O8A Zn1A O1A 96.0(4) 4_745 . ?
 O8A Zn1A O3A 95.0(3) 4_745 . ?
 O8A Zn1A N2A 111.7(4) 4_745 . ?
 Zn1A N1A H1AN 99.3(11) . . ?
 N2A Zn1A N1A 109.4(3) . . ?
 N2A Zn1A O1A 97.4(4) . . ?
 N2A Zn1A O3A 93.8(3) . . ?
 N2A C9A H9A 118.0 . . ?
 N2A C9A C10A 123.9(10) . . ?
 N2A C13A C12A 121.1(9) . . ?
 N2A C13A H13A 119.5 . . ?
 C9A N2A Zn1A 120.3(6) . . ?
 C9A N2A C13A 116.9(8) . . ?
 C9A C10A H10A 121.6 . . ?
 C10A C9A H9A 118.0 . . ?
 C10A C11A C16A 119.3(8) . . ?
 C11A C10A C9A 116.9(9) . . ?
 C11A C10A H10A 121.6 . . ?
 C11A C12A H12A 119.6 . . ?
 C11A C12A C13A 120.7(9) . . ?
 C12A C11A C10A 118.9(8) . . ?
 C12A C11A C16A 121.8(8) . . ?
 C12A C13A H13A 119.5 . . ?
 C13A N2A Zn1A 122.6(6) . . ?
 C13A C12A H12A 119.6 . . ?
 N3A C14A H14A 118.1 . . ?
 N3A C14A C15A 123.8(9) . . ?
 N3A C18A C17A 121.5(9) . . ?
 N3A C18A H18A 119.3 . . ?
 N3A Zn2A O5A 149.0(3) 3_475 4_745 ?
 N3A Zn2A O6A 95.4(3) 3_475 4_745 ?
 N3A Zn2A H1NB 70.8(8) 3_475 . ?
 C14A N3A C18A 116.5(8) . . ?
 C14A N3A Zn2A 120.8(6) . 3_575 ?
 C14A C15A H15A 121.1 . . ?
 C15A C14A H14A 118.1 . . ?
 C15A C16A C11A 118.6(8) . . ?
 C16A C15A C14A 117.9(8) . . ?
 C16A C15A H15A 121.1 . . ?
 C16A C17A H17A 119.6 . . ?
 C16A C17A C18A 120.7(9) . . ?
 C17A C16A C11A 122.0(8) . . ?
 C17A C16A C15A 119.4(8) . . ?
 C17A C18A H18A 119.3 . . ?
 C18A N3A Zn2A 122.7(6) . 3_575 ?
 C18A C17A H17A 119.6 . . ?
 N1B C2B C1B 107.2(12) . . ?
 N1B C2B H2B 106.8 . . ?
 N1B C2B C5B 115.0(11) . . ?
 N1B C3B H3B 107.5 . . ?
 N1B Zn1B O3B 80.0(5) . . ?
 O1B C1B C2B 121.6(15) . . ?
 O1B Zn1B N1B 79.5(6) . . ?
 O1B Zn1B O3B 158.5(6) . . ?
 O1B Zn1B N2B 100.9(8) . . ?
 C1B O1B Zn1B 113.8(12) . . ?
 C1B C2B H2B 106.9 . . ?
 C1B C2B C5B 113.6(16) . . ?
 O2B C1B O1B 123.6(17) . . ?
 O2B C1B C2B 114.2(14) . . ?
 C2B N1B H1NB 114.9(13) . . ?
 C2B N1B C3B 117.3(11) . . ?
 C2B N1B Zn1B 110.4(8) . . ?
 C2B C5B H5B1 110.0 . . ?
 C2B C5B H5B2 109.9 . . ?
 C5B C2B H2B 106.8 . . ?
 H5B1 C5B H5B2 108.4 . . ?
 O5B C6B C5B 124.0(14) . . ?
 O5B C6B O6B 121.3(15) . . ?
 C6B C5B C2B 108.5(12) . . ?
 C6B C5B H5B1 110.0 . . ?
 C6B C5B H5B2 109.9 . . ?
 O6B C6B C5B 112.3(14) . . ?
 O3B C4B O4B 124.9(14) . . ?
 O3B C4B C3B 119.5(12) . . ?
 C4B O3B Zn1B 115.3(10) . . ?
 C4B O4B Zn2B 119.5(12) . . ?
 C4B C3B N1B 110.5(11) . . ?
 C4B C3B H3B 107.5 . . ?
 C4B C3B C7B 110.4(14) . . ?
 O4B C4B C3B 115.3(12) . . ?
 C3B N1B H1NB 106.4(12) . . ?
 C3B N1B Zn1B 108.4(8) . . ?
 C3B C7B H7B1 109.3 . . ?
 C3B C7B H7B2 109.3 . . ?
 C7B C3B N1B 113.2(12) . . ?
 C7B C3B H3B 107.6 . . ?
 H7B1 C7B H7B2 108.0 . . ?
 O7B C8B C7B 118.6(16) . . ?
 O7B C8B O8B 122.4(19) . . ?
 C8B C7B C3B 111.3(13) . . ?
 C8B C7B H7B1 109.4 . . ?
 C8B C7B H7B2 109.4 . . ?
 O8B C8B C7B 116.5(17) . . ?
 Zn1B N1B H1NB 98(2) . . ?
 N2B Zn1B N1B 108.0(6) . . ?
 N2B Zn1B O3B 91.5(7) . . ?
 N2B C9B H9B 108(9) . . ?
 N2B C9B C10B 120.8(15) . . ?
 N2B C13B C12B 120.1(11) . . ?
 N2B C13B H13B 120.1 . . ?
 C9B N2B Zn1B 120.0(11) . . ?
 C9B N2B C13B 118.6(12) . . ?
 C9B C10B H10B 110(3) . . ?
 C10B C9B H9B 129(7) . . ?
 C10B C11B C16B 117.2(12) . . ?
 C11B C10B C9B 117.6(15) . . ?
 C11B C10B H10B 127(3) . . ?
 C11B C12B H12B 119.9(13) . . ?
 C11B C12B C13B 118.2(12) . . ?
 C12B C11B C10B 121.1(14) . . ?
 C12B C11B C16B 121.4(11) . . ?
 C12B C13B H13B 119.4 . . ?
 C13B N2B Zn1B 121.2(10) . . ?
 C13B C12B H12B 119.8(15) . . ?
 N3B C14B H14B 116.7 . . ?
 N3B C14B C15B 126.7 . . ?
 N3B C18B C17B 123.4 . . ?
 N3B C18B H18B 118.3 . . ?
 C14B N3B C18B 113.8 . . ?
 C14B C15B H15B 121.4 . . ?
 C15B C14B H14B 116.7 . . ?
 C15B C16B C11B 119.3(7) . . ?
 C16B C15B C14B 117.2 . . ?
 C16B C15B H15B 121.4 . . ?
 C16B C17B H17B 120.1 . . ?
 C16B C17B C18B 119.9 . . ?
 C17B C16B C11B 121.8(7) . . ?
 C17B C16B C15B 118.7 . . ?
 C17B C18B H18B 118.3 . . ?
 C18B C17B H17B 120.0 . . ?