# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 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.
# 
#  For further information on the CCDC, data deposition and
#  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         '[Zn5(C15H12N6)2(C8H5NO4)4(OH)2](H2O)'
_chemical_formula_sum            'C62 H48 N16 O19 Zn5'
_chemical_formula_weight         1648.01

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.539(3)
_cell_length_b                   11.562(3)
_cell_length_c                   14.283(3)
_cell_angle_alpha                99.419(3)
_cell_angle_beta                 96.191(3)
_cell_angle_gamma                117.938(3)
_cell_volume                     1623.2(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3130
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      25.60

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.686
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             834
_exptl_absorpt_coefficient_mu    1.908
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5983
_exptl_absorpt_correction_T_max  0.7015
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11637
_diffrn_reflns_av_R_equivalents  0.0675
_diffrn_reflns_av_sigmaI/netI    0.0924
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.48
_diffrn_reflns_theta_max         25.01
_reflns_number_total             5614
_reflns_number_gt                4081
_reflns_threshold_expression     >2sigma(I)

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

_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)+(0.1221P)²+0.7683P] 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         5614
_refine_ls_number_parameters     476
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0896
_refine_ls_R_factor_gt           0.0663
_refine_ls_wR_factor_ref         0.2045
_refine_ls_wR_factor_gt          0.1852
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.021
_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
Zn1 Zn 0.77670(6) 0.99036(7) 0.56524(5) 0.0385(2) Uani 1 1 d . . .
Zn2 Zn 1.01766(6) 0.25901(7) 0.94776(5) 0.0434(3) Uani 1 1 d . . .
Zn3 Zn 0.97769(19) -0.03174(15) 0.98117(13) 0.0410(5) Uani 0.50 1 d P . .
C1 C 1.0737(5) 0.7371(6) 0.7402(4) 0.0371(13) Uani 1 1 d . . .
H1 H 0.9864 0.7100 0.7479 0.045 Uiso 1 1 calc R . .
C2 C 1.1441(5) 0.8515(6) 0.7093(4) 0.0351(12) Uani 1 1 d . . .
C3 C 1.2777(5) 0.8972(6) 0.7015(4) 0.0353(12) Uani 1 1 d . . .
H3 H 1.3262 0.9762 0.6819 0.042 Uiso 1 1 calc R . .
C4 C 1.3347(5) 0.8220(6) 0.7236(4) 0.0332(12) Uani 1 1 d . . .
C5 C 1.2646(5) 0.7023(6) 0.7522(4) 0.0370(13) Uani 1 1 d . . .
H5 H 1.3044 0.6515 0.7656 0.044 Uiso 1 1 calc R . .
C6 C 1.1332(5) 0.6623(6) 0.7599(4) 0.0346(12) Uani 1 1 d . . .
C7 C 0.9597(5) 0.8860(6) 0.6405(4) 0.0396(13) Uani 1 1 d . . .
H7 H 0.8950 0.7953 0.6179 0.048 Uiso 1 1 calc R . .
C8 C 1.0602(6) 1.1025(6) 0.6724(5) 0.0422(14) Uani 1 1 d . . .
H8 H 1.0762 1.1899 0.6755 0.051 Uiso 1 1 calc R . .
C9 C 1.1513(6) 1.0700(6) 0.7094(5) 0.0436(14) Uani 1 1 d . . .
H9 H 1.2397 1.1294 0.7420 0.052 Uiso 1 1 calc R . .
C10 C 0.9247(6) 0.4470(6) 0.7525(5) 0.0493(16) Uani 1 1 d . . .
H10 H 0.8653 0.4549 0.7081 0.059 Uiso 1 1 calc R . .
C11 C 0.8963(6) 0.3446(7) 0.7937(5) 0.0513(16) Uani 1 1 d . . .
H11 H 0.8129 0.2671 0.7820 0.062 Uiso 1 1 calc R . .
C12 C 1.1044(6) 0.4893(6) 0.8511(5) 0.0494(16) Uani 1 1 d . . .
H12 H 1.1922 0.5331 0.8866 0.059 Uiso 1 1 calc R . .
C13 C 1.5688(6) 0.8735(7) 0.7833(5) 0.0492(16) Uani 1 1 d . . .
H13 H 1.5570 0.8432 0.8398 0.059 Uiso 1 1 calc R . .
C14 C 1.6848(6) 0.9303(7) 0.7523(5) 0.0495(16) Uani 1 1 d . . .
H14 H 1.7681 0.9495 0.7854 0.059 Uiso 1 1 calc R . .
C15 C 1.5306(6) 0.9181(6) 0.6441(5) 0.0444(15) Uani 1 1 d . . .
H15 H 1.4856 0.9246 0.5889 0.053 Uiso 1 1 calc R . .
C16 C 0.6275(7) 0.7558(8) 0.4358(5) 0.0606(19) Uani 1 1 d . E .
C17 C 0.2067(7) 0.3455(8) 0.1117(5) 0.0572(17) Uani 1 1 d . . .
C18 C 0.4685(8) 0.6849(9) 0.2757(6) 0.073(2) Uani 1 1 d . E .
H18 H 0.4995 0.7757 0.2778 0.088 Uiso 1 1 calc R . .
C19 C 0.3718(8) 0.5892(9) 0.1993(6) 0.068(2) Uani 1 1 d D . .
H19A H 0.3395 0.6170 0.1474 0.082 Uiso 0.50 1 d PR A 2
C20 C 0.3188(7) 0.4528(8) 0.1936(6) 0.0585(18) Uani 1 1 d . E .
C21 C 0.3673(9) 0.4148(9) 0.2695(6) 0.080(3) Uani 1 1 d . . .
H21 H 0.3320 0.3241 0.2697 0.096 Uiso 1 1 calc R E .
C22 C 0.4714(9) 0.5166(10) 0.3464(7) 0.094(3) Uani 1 1 d . E .
H22A H 0.5082 0.4905 0.3971 0.113 Uiso 0.50 1 d PR B 2
C23 C 0.5217(8) 0.6498(8) 0.3503(6) 0.065(2) Uani 1 1 d . . .
C24 C 0.8257(6) 1.2372(6) 0.5330(4) 0.0408(14) Uani 1 1 d . E .
C25 C 0.9166(6) 1.3749(6) 0.5170(4) 0.0400(13) Uani 1 1 d . . .
C26 C 0.8642(6) 1.4561(7) 0.4962(5) 0.0462(15) Uani 1 1 d . . .
H26A H 0.7707 1.4266 0.4933 0.055 Uiso 0.50 1 d PR C 2
C27 C 0.9488(6) 1.5814(6) 0.4794(5) 0.0429(14) Uani 1 1 d . . .
H27 H 0.9141 1.6362 0.4656 0.051 Uiso 1 1 calc R . .
C28 C 0.7829(6) 0.0932(6) 1.0114(5) 0.0446(14) Uani 1 1 d . . .
C29 C 0.5813(6) 0.1205(6) 0.9787(5) 0.0464(15) Uani 1 1 d . . .
H29 H 0.6362 0.2016 0.9637 0.056 Uiso 1 1 calc R . .
C30 C 0.6387(6) 0.0473(6) 1.0111(4) 0.0409(14) Uani 1 1 d . . .
C31 C 0.5555(6) -0.0758(7) 1.0318(5) 0.0467(15) Uani 1 1 d . . .
H31A H 0.5921 -0.1288 1.0530 0.056 Uiso 0.50 1 d PR D 2
N1 N 0.9404(5) 0.9865(5) 0.6296(4) 0.0398(11) Uani 1 1 d . . .
N2 N 1.0864(5) 0.9317(5) 0.6889(3) 0.0362(11) Uani 1 1 d . . .
N3 N 1.6588(4) 0.9555(5) 0.6622(4) 0.0391(11) Uani 1 1 d . . .
N4 N 1.4726(4) 0.8687(5) 0.7168(3) 0.0338(10) Uani 1 1 d . . .
N5 N 1.0101(5) 0.3713(5) 0.8568(4) 0.0466(13) Uani 1 1 d . . .
N6 N 1.0576(4) 0.5384(5) 0.7874(3) 0.0372(11) Uani 1 1 d . . .
N8 N 0.3570(15) 0.6388(14) 0.1154(9) 0.088 Uani 0.50 1 d PD E 1
H8A H 0.3569 0.5796 0.0669 0.132 Uiso 0.50 1 d PR E 1
H8C H 0.2792 0.6382 0.1050 0.132 Uiso 0.50 1 d PR E 1
N8' N 0.5369(12) 0.4609(13) 0.4018(10) 0.067 Uani 0.50 1 d P E 1
H8'A H 0.6128 0.4726 0.3846 0.101 Uiso 0.50 1 d PR E 1
H8'B H 0.5549 0.5049 0.4634 0.101 Uiso 0.50 1 d PR E 1
N9 N 0.6036(13) -0.1592(14) 1.0569(11) 0.076(4) Uani 0.50 1 d P . .
H9A H 0.5493 -0.2443 1.0236 0.114 Uiso 0.50 1 d PR . .
H9B H 0.6078 -0.1541 1.1201 0.114 Uiso 0.50 1 d PR . .
O1 O 0.6550(5) 0.8760(6) 0.4403(4) 0.0683(14) Uani 1 1 d . . .
O2 O 0.6760(7) 0.7232(6) 0.4999(5) 0.098(2) Uani 1 1 d . . .
O3 O 0.1798(6) 0.3849(6) 0.0427(5) 0.0854(18) Uani 1 1 d . . .
O4 O 0.1516(6) 0.2244(6) 0.1178(4) 0.0822(17) Uani 1 1 d . . .
O5 O 0.8845(4) 1.1680(4) 0.5445(4) 0.0564(12) Uani 1 1 d . . .
O6 O 0.7094(4) 1.2001(5) 0.5377(4) 0.0551(12) Uani 1 1 d . . .
O7 O 0.8503(4) 0.2073(4) 0.9915(3) 0.0512(11) Uani 1 1 d . . .
O8 O 0.8291(4) 0.0202(5) 1.0300(4) 0.0619(14) Uani 1 1 d . . .
O9 O 1.0113(5) 0.0919(4) 0.8995(3) 0.0493(11) Uani 1 1 d . . .
H9D H 1.0247 0.0699 0.8353 0.059 Uiso 1 1 d R . .
N7 N 0.7311(13) 1.4321(15) 0.4973(13) 0.086(4) Uani 0.50 1 d P . .
H7A H 0.7194 1.4423 0.5580 0.128 Uiso 0.50 1 d PR . .
H7B H 0.6738 1.3478 0.4637 0.128 Uiso 0.50 1 d PR . .
O1W O 0.410(2) 0.543(2) 0.9217(19) 0.175(8) Uani 0.50 1 d PU . .


_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
Zn1 O5 1.934(4) . ?
Zn1 O1 1.962(5) . ?
Zn1 N3 2.001(5) 1_455 ?
Zn1 N1 2.033(5) . ?
Zn2 O9 1.906(4) . ?
Zn2 O3 1.927(6) 1_656 ?
Zn2 O7 1.943(4) . ?
Zn2 N5 2.004(5) . ?
Zn2 Zn3 2.989(2) 2_757 ?
Zn3 Zn3 0.742(2) 2_757 ?
Zn3 O9 1.918(4) . ?
Zn3 O9 1.957(5) 2_757 ?
Zn3 O4 2.141(6) 2_656 ?
Zn3 O8 2.195(5) 2_757 ?
Zn3 O8 2.207(5) . ?
Zn3 Zn2 2.989(2) 2_757 ?
C1 C2 1.366(8) . ?
C1 C6 1.375(8) . ?
C1 H1 0.9300 . ?
C2 C3 1.400(7) . ?
C2 N2 1.420(7) . ?
C3 C4 1.366(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.394(8) . ?
C4 N4 1.442(6) . ?
C5 C6 1.386(8) . ?
C5 H5 0.9300 . ?
C6 N6 1.434(7) . ?
C7 N1 1.312(7) . ?
C7 N2 1.353(7) . ?
C7 H7 0.9300 . ?
C8 C9 1.357(9) . ?
C8 N1 1.377(8) . ?
C8 H8 0.9300 . ?
C9 N2 1.371(8) . ?
C9 H9 0.9300 . ?
C10 C11 1.328(9) . ?
C10 N6 1.364(8) . ?
C10 H10 0.9300 . ?
C11 N5 1.380(8) . ?
C11 H11 0.9300 . ?
C12 N5 1.310(7) . ?
C12 N6 1.338(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.348(9) . ?
C13 N4 1.355(8) . ?
C13 H13 0.9300 . ?
C14 N3 1.397(8) . ?
C14 H14 0.9300 . ?
C15 N3 1.313(7) . ?
C15 N4 1.355(7) . ?
C15 H15 0.9300 . ?
C16 O2 1.223(9) . ?
C16 O1 1.260(9) . ?
C16 C23 1.506(10) . ?
C17 O3 1.221(9) . ?
C17 O4 1.261(9) . ?
C17 C20 1.509(10) . ?
C18 C19 1.358(12) . ?
C18 C23 1.383(11) . ?
C18 H18 0.9300 . ?
C19 C20 1.383(11) . ?
C19 N8 1.438(9) . ?
C19 H19A 0.9600 . ?
C20 C21 1.391(11) . ?
C21 C22 1.415(12) . ?
C21 H21 0.9300 . ?
C22 C23 1.356(12) . ?
C22 N8' 1.451(15) . ?
C22 H22A 0.9601 . ?
C24 O6 1.216(7) . ?
C24 O5 1.286(7) . ?
C24 C25 1.514(8) . ?
C25 C27 1.381(8) 2_786 ?
C25 C26 1.387(8) . ?
C26 C27 1.396(9) . ?
C26 N7 1.429(15) . ?
C26 H26A 0.9600 . ?
C27 C25 1.381(8) 2_786 ?
C27 H27 0.9300 . ?
C28 O8 1.237(8) . ?
C28 O7 1.279(7) . ?
C28 C30 1.491(8) . ?
C29 C31 1.393(8) 2_657 ?
C29 C30 1.398(9) . ?
C29 H29 0.9300 . ?
C30 C31 1.398(8) . ?
C31 C29 1.393(8) 2_657 ?
C31 N9 1.392(14) . ?
C31 H31A 0.9600 . ?
N3 Zn1 2.001(5) 1_655 ?
N8 H19A 0.5690 . ?
N8 H8A 0.8900 . ?
N8 H8C 0.8901 . ?
N8' H22A 0.5832 . ?
N8' H8'A 0.8899 . ?
N8' H8'B 0.8900 . ?
N9 H31A 0.4386 . ?
N9 H9A 0.8900 . ?
N9 H9B 0.8900 . ?
O3 Zn2 1.927(5) 1_454 ?
O4 Zn3 2.141(6) 2_656 ?
O8 Zn3 2.195(5) 2_757 ?
O9 Zn3 1.957(5) 2_757 ?
O9 H9D 0.9600 . ?
N7 H26A 0.4976 . ?
N7 H7A 0.8899 . ?
N7 H7B 0.8901 . ?

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 Zn1 O1 106.6(2) . . ?
O5 Zn1 N3 122.9(2) . 1_455 ?
O1 Zn1 N3 104.8(2) . 1_455 ?
O5 Zn1 N1 92.62(19) . . ?
O1 Zn1 N1 127.1(2) . . ?
N3 Zn1 N1 104.62(19) 1_455 . ?
O9 Zn2 O3 112.4(2) . 1_656 ?
O9 Zn2 O7 104.23(19) . . ?
O3 Zn2 O7 116.2(3) 1_656 . ?
O9 Zn2 N5 120.2(2) . . ?
O3 Zn2 N5 102.2(2) 1_656 . ?
O7 Zn2 N5 101.7(2) . . ?
O9 Zn2 Zn3 39.94(13) . 2_757 ?
O3 Zn2 Zn3 89.55(18) 1_656 2_757 ?
O7 Zn2 Zn3 86.90(13) . 2_757 ?
N5 Zn2 Zn3 160.16(17) . 2_757 ?
Zn3 Zn3 O9 81.9(3) 2_757 . ?
Zn3 Zn3 O9 76.0(3) 2_757 2_757 ?
O9 Zn3 O9 157.96(8) . 2_757 ?
Zn3 Zn3 O4 175.0(4) 2_757 2_656 ?
O9 Zn3 O4 103.1(2) . 2_656 ?
O9 Zn3 O4 98.9(2) 2_757 2_656 ?
Zn3 Zn3 O8 81.2(4) 2_757 2_757 ?
O9 Zn3 O8 89.01(19) . 2_757 ?
O9 Zn3 O8 87.7(2) 2_757 2_757 ?
O4 Zn3 O8 98.5(2) 2_656 2_757 ?
Zn3 Zn3 O8 79.4(4) 2_757 . ?
O9 Zn3 O8 88.28(19) . . ?
O9 Zn3 O8 87.68(19) 2_757 . ?
O4 Zn3 O8 100.8(2) 2_656 . ?
O8 Zn3 O8 160.61(7) 2_757 . ?
Zn3 Zn3 Zn2 108.1(4) 2_757 2_757 ?
O9 Zn3 Zn2 156.42(17) . 2_757 ?
O9 Zn3 Zn2 38.71(14) 2_757 2_757 ?
O4 Zn3 Zn2 67.10(18) 2_656 2_757 ?
O8 Zn3 Zn2 72.12(13) 2_757 2_757 ?
O8 Zn3 Zn2 114.20(14) . 2_757 ?
C2 C1 C6 119.3(5) . . ?
C2 C1 H1 120.3 . . ?
C6 C1 H1 120.3 . . ?
C1 C2 C3 121.2(5) . . ?
C1 C2 N2 120.9(5) . . ?
C3 C2 N2 117.8(5) . . ?
C4 C3 C2 117.9(5) . . ?
C4 C3 H3 121.0 . . ?
C2 C3 H3 121.0 . . ?
C3 C4 C5 122.5(5) . . ?
C3 C4 N4 118.5(5) . . ?
C5 C4 N4 119.0(5) . . ?
C6 C5 C4 117.2(5) . . ?
C6 C5 H5 121.4 . . ?
C4 C5 H5 121.4 . . ?
C1 C6 C5 121.7(5) . . ?
C1 C6 N6 119.7(5) . . ?
C5 C6 N6 118.6(5) . . ?
N1 C7 N2 111.0(5) . . ?
N1 C7 H7 124.5 . . ?
N2 C7 H7 124.5 . . ?
C9 C8 N1 109.7(5) . . ?
C9 C8 H8 125.2 . . ?
N1 C8 H8 125.2 . . ?
C8 C9 N2 105.9(5) . . ?
C8 C9 H9 127.1 . . ?
N2 C9 H9 127.1 . . ?
C11 C10 N6 107.1(6) . . ?
C11 C10 H10 126.5 . . ?
N6 C10 H10 126.5 . . ?
C10 C11 N5 109.2(5) . . ?
C10 C11 H11 125.4 . . ?
N5 C11 H11 125.4 . . ?
N5 C12 N6 111.0(5) . . ?
N5 C12 H12 124.5 . . ?
N6 C12 H12 124.5 . . ?
C14 C13 N4 107.3(5) . . ?
C14 C13 H13 126.4 . . ?
N4 C13 H13 126.4 . . ?
C13 C14 N3 108.6(5) . . ?
C13 C14 H14 125.7 . . ?
N3 C14 H14 125.7 . . ?
N3 C15 N4 110.9(5) . . ?
N3 C15 H15 124.6 . . ?
N4 C15 H15 124.6 . . ?
O2 C16 O1 122.8(7) . . ?
O2 C16 C23 120.3(7) . . ?
O1 C16 C23 116.7(7) . . ?
O3 C17 O4 125.4(7) . . ?
O3 C17 C20 115.6(7) . . ?
O4 C17 C20 119.0(7) . . ?
C19 C18 C23 121.1(8) . . ?
C19 C18 H18 119.4 . . ?
C23 C18 H18 119.4 . . ?
C18 C19 C20 122.0(7) . . ?
C18 C19 N8 114.1(9) . . ?
C20 C19 N8 121.8(9) . . ?
C18 C19 H19A 119.0 . . ?
C20 C19 H19A 118.9 . . ?
N8 C19 H19A 15.1 . . ?
C19 C20 C21 117.9(7) . . ?
C19 C20 C17 122.6(7) . . ?
C21 C20 C17 119.4(7) . . ?
C20 C21 C22 118.7(8) . . ?
C20 C21 H21 120.6 . . ?
C22 C21 H21 120.6 . . ?
C23 C22 C21 122.2(8) . . ?
C23 C22 N8' 124.9(9) . . ?
C21 C22 N8' 111.0(10) . . ?
C23 C22 H22A 119.0 . . ?
C21 C22 H22A 118.9 . . ?
N8' C22 H22A 15.3 . . ?
C22 C23 C18 117.9(7) . . ?
C22 C23 C16 120.9(7) . . ?
C18 C23 C16 121.2(7) . . ?
O6 C24 O5 124.4(6) . . ?
O6 C24 C25 121.8(5) . . ?
O5 C24 C25 113.8(5) . . ?
C27 C25 C26 119.7(5) 2_786 . ?
C27 C25 C24 120.3(5) 2_786 . ?
C26 C25 C24 120.0(5) . . ?
C25 C26 C27 119.2(6) . . ?
C25 C26 N7 127.2(8) . . ?
C27 C26 N7 113.4(8) . . ?
C25 C26 H26A 120.4 . . ?
C27 C26 H26A 120.4 . . ?
N7 C26 H26A 8.2 . . ?
C25 C27 C26 121.1(5) 2_786 . ?
C25 C27 H27 119.5 2_786 . ?
C26 C27 H27 119.5 . . ?
O8 C28 O7 124.6(5) . . ?
O8 C28 C30 119.1(5) . . ?
O7 C28 C30 116.3(5) . . ?
C31 C29 C30 122.1(5) 2_657 . ?
C31 C29 H29 119.0 2_657 . ?
C30 C29 H29 119.0 . . ?
C31 C30 C29 118.8(5) . . ?
C31 C30 C28 121.2(5) . . ?
C29 C30 C28 119.5(5) . . ?
C29 C31 C30 119.1(5) 2_657 . ?
C29 C31 N9 118.8(8) 2_657 . ?
C30 C31 N9 122.0(8) . . ?
C29 C31 H31A 120.4 2_657 . ?
C30 C31 H31A 120.5 . . ?
N9 C31 H31A 3.8 . . ?
C7 N1 C8 106.0(5) . . ?
C7 N1 Zn1 131.6(4) . . ?
C8 N1 Zn1 122.4(4) . . ?
C7 N2 C9 107.4(5) . . ?
C7 N2 C2 126.4(5) . . ?
C9 N2 C2 126.1(5) . . ?
C15 N3 C14 105.8(5) . . ?
C15 N3 Zn1 125.8(4) . 1_655 ?
C14 N3 Zn1 126.4(4) . 1_655 ?
C15 N4 C13 107.4(5) . . ?
C15 N4 C4 126.6(5) . . ?
C13 N4 C4 126.0(5) . . ?
C12 N5 C11 105.7(5) . . ?
C12 N5 Zn2 128.5(4) . . ?
C11 N5 Zn2 125.4(4) . . ?
C12 N6 C10 106.9(5) . . ?
C12 N6 C6 126.6(5) . . ?
C10 N6 C6 126.5(5) . . ?
C19 N8 H19A 26.1 . . ?
C19 N8 H8A 103.6 . . ?
H19A N8 H8A 113.5 . . ?
C19 N8 H8C 111.1 . . ?
H19A N8 H8C 85.0 . . ?
H8A N8 H8C 109.5 . . ?
C22 N8' H22A 25.7 . . ?
C22 N8' H8'A 112.7 . . ?
H22A N8' H8'A 130.1 . . ?
C22 N8' H8'B 105.5 . . ?
H22A N8' H8'B 81.0 . . ?
H8'A N8' H8'B 109.5 . . ?
C31 N9 H31A 8.3 . . ?
C31 N9 H9A 110.8 . . ?
H31A N9 H9A 118.5 . . ?
C31 N9 H9B 108.0 . . ?
H31A N9 H9B 101.6 . . ?
H9A N9 H9B 109.5 . . ?
C16 O1 Zn1 108.8(5) . . ?
C17 O3 Zn2 116.9(5) . 1_454 ?
C17 O4 Zn3 135.5(5) . 2_656 ?
C24 O5 Zn1 117.0(4) . . ?
C28 O7 Zn2 122.4(4) . . ?
C28 O8 Zn3 131.5(4) . 2_757 ?
C28 O8 Zn3 136.6(4) . . ?
Zn3 O8 Zn3 19.39(7) 2_757 . ?
Zn2 O9 Zn3 119.0(2) . . ?
Zn2 O9 Zn3 101.4(2) . 2_757 ?
Zn3 O9 Zn3 22.04(8) . 2_757 ?
Zn2 O9 H9D 120.5 . . ?
Zn3 O9 H9D 120.4 . . ?
Zn3 O9 H9D 136.0 2_757 . ?
C26 N7 H26A 16.0 . . ?
C26 N7 H7A 110.2 . . ?
H26A N7 H7A 114.2 . . ?
C26 N7 H7B 108.1 . . ?
H26A N7 H7B 92.4 . . ?
H7A N7 H7B 109.5 . . ?

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
C6 C1 C2 C3 -2.9(9) . . . . ?
C6 C1 C2 N2 -179.6(5) . . . . ?
C1 C2 C3 C4 1.5(9) . . . . ?
N2 C2 C3 C4 178.3(5) . . . . ?
C2 C3 C4 C5 0.7(9) . . . . ?
C2 C3 C4 N4 -179.4(5) . . . . ?
C3 C4 C5 C6 -1.4(9) . . . . ?
N4 C4 C5 C6 178.7(5) . . . . ?
C2 C1 C6 C5 2.1(9) . . . . ?
C2 C1 C6 N6 -176.7(5) . . . . ?
C4 C5 C6 C1 0.0(9) . . . . ?
C4 C5 C6 N6 178.9(5) . . . . ?
N1 C8 C9 N2 0.0(7) . . . . ?
N6 C10 C11 N5 1.3(8) . . . . ?
N4 C13 C14 N3 -2.9(8) . . . . ?
C23 C18 C19 C20 2.1(14) . . . . ?
C23 C18 C19 N8 -161.6(11) . . . . ?
C18 C19 C20 C21 0.2(13) . . . . ?
N8 C19 C20 C21 162.6(11) . . . . ?
C18 C19 C20 C17 176.9(8) . . . . ?
N8 C19 C20 C17 -20.6(14) . . . . ?
O3 C17 C20 C19 11.3(11) . . . . ?
O4 C17 C20 C19 -170.8(8) . . . . ?
O3 C17 C20 C21 -172.0(8) . . . . ?
O4 C17 C20 C21 5.9(11) . . . . ?
C19 C20 C21 C22 -2.4(13) . . . . ?
C17 C20 C21 C22 -179.3(8) . . . . ?
C20 C21 C22 C23 2.6(16) . . . . ?
C20 C21 C22 N8' -162.4(10) . . . . ?
C21 C22 C23 C18 -0.4(16) . . . . ?
N8' C22 C23 C18 162.4(11) . . . . ?
C21 C22 C23 C16 176.7(9) . . . . ?
N8' C22 C23 C16 -20.4(17) . . . . ?
C19 C18 C23 C22 -2.0(14) . . . . ?
C19 C18 C23 C16 -179.1(8) . . . . ?
O2 C16 C23 C22 4.9(13) . . . . ?
O1 C16 C23 C22 -170.3(9) . . . . ?
O2 C16 C23 C18 -178.1(9) . . . . ?
O1 C16 C23 C18 6.7(12) . . . . ?
O6 C24 C25 C27 174.3(6) . . . 2_786 ?
O5 C24 C25 C27 -3.2(9) . . . 2_786 ?
O6 C24 C25 C26 -7.5(10) . . . . ?
O5 C24 C25 C26 175.1(6) . . . . ?
C27 C25 C26 C27 -0.2(11) 2_786 . . . ?
C24 C25 C26 C27 -178.5(6) . . . . ?
C27 C25 C26 N7 -174.5(10) 2_786 . . . ?
C24 C25 C26 N7 7.2(13) . . . . ?
C25 C26 C27 C25 0.2(11) . . . 2_786 ?
N7 C26 C27 C25 175.3(9) . . . 2_786 ?
C31 C29 C30 C31 1.2(11) 2_657 . . . ?
C31 C29 C30 C28 173.9(6) 2_657 . . . ?
O8 C28 C30 C31 0.3(10) . . . . ?
O7 C28 C30 C31 -180.0(6) . . . . ?
O8 C28 C30 C29 -172.2(6) . . . . ?
O7 C28 C30 C29 7.5(9) . . . . ?
C29 C30 C31 C29 -1.2(11) . . . 2_657 ?
C28 C30 C31 C29 -173.7(6) . . . 2_657 ?
C29 C30 C31 N9 174.8(10) . . . . ?
C28 C30 C31 N9 2.2(13) . . . . ?
N2 C7 N1 C8 0.4(7) . . . . ?
N2 C7 N1 Zn1 -179.9(4) . . . . ?
C9 C8 N1 C7 -0.2(7) . . . . ?
C9 C8 N1 Zn1 180.0(4) . . . . ?
O5 Zn1 N1 C7 -156.7(6) . . . . ?
O1 Zn1 N1 C7 -43.6(6) . . . . ?
N3 Zn1 N1 C7 78.3(6) 1_455 . . . ?
O5 Zn1 N1 C8 23.0(5) . . . . ?
O1 Zn1 N1 C8 136.1(4) . . . . ?
N3 Zn1 N1 C8 -102.0(5) 1_455 . . . ?
N1 C7 N2 C9 -0.3(7) . . . . ?
N1 C7 N2 C2 -176.7(5) . . . . ?
C8 C9 N2 C7 0.2(7) . . . . ?
C8 C9 N2 C2 176.6(5) . . . . ?
C1 C2 N2 C7 -42.8(8) . . . . ?
C3 C2 N2 C7 140.4(6) . . . . ?
C1 C2 N2 C9 141.5(6) . . . . ?
C3 C2 N2 C9 -35.3(8) . . . . ?
N4 C15 N3 C14 -0.8(7) . . . . ?
N4 C15 N3 Zn1 163.7(4) . . . 1_655 ?
C13 C14 N3 C15 2.3(8) . . . . ?
C13 C14 N3 Zn1 -162.1(5) . . . 1_655 ?
N3 C15 N4 C13 -0.9(7) . . . . ?
N3 C15 N4 C4 178.0(5) . . . . ?
C14 C13 N4 C15 2.3(8) . . . . ?
C14 C13 N4 C4 -176.6(6) . . . . ?
C3 C4 N4 C15 -44.1(8) . . . . ?
C5 C4 N4 C15 135.9(6) . . . . ?
C3 C4 N4 C13 134.6(6) . . . . ?
C5 C4 N4 C13 -45.4(8) . . . . ?
N6 C12 N5 C11 -0.6(8) . . . . ?
N6 C12 N5 Zn2 -174.1(4) . . . . ?
C10 C11 N5 C12 -0.4(8) . . . . ?
C10 C11 N5 Zn2 173.3(5) . . . . ?
O9 Zn2 N5 C12 -112.1(6) . . . . ?
O3 Zn2 N5 C12 13.1(7) 1_656 . . . ?
O7 Zn2 N5 C12 133.6(6) . . . . ?
Zn3 Zn2 N5 C12 -112.0(7) 2_757 . . . ?
O9 Zn2 N5 C11 75.6(6) . . . . ?
O3 Zn2 N5 C11 -159.1(6) 1_656 . . . ?
O7 Zn2 N5 C11 -38.7(6) . . . . ?
Zn3 Zn2 N5 C11 75.7(8) 2_757 . . . ?
N5 C12 N6 C10 1.4(8) . . . . ?
N5 C12 N6 C6 -177.6(6) . . . . ?
C11 C10 N6 C12 -1.6(8) . . . . ?
C11 C10 N6 C6 177.4(6) . . . . ?
C1 C6 N6 C12 -144.5(6) . . . . ?
C5 C6 N6 C12 36.5(9) . . . . ?
C1 C6 N6 C10 36.6(9) . . . . ?
C5 C6 N6 C10 -142.3(6) . . . . ?
O2 C16 O1 Zn1 -2.4(10) . . . . ?
C23 C16 O1 Zn1 172.7(5) . . . . ?
O5 Zn1 O1 C16 151.2(5) . . . . ?
N3 Zn1 O1 C16 -77.1(5) 1_455 . . . ?
N1 Zn1 O1 C16 44.7(6) . . . . ?
O4 C17 O3 Zn2 13.2(11) . . . 1_454 ?
C20 C17 O3 Zn2 -169.1(5) . . . 1_454 ?
O3 C17 O4 Zn3 12.5(13) . . . 2_656 ?
C20 C17 O4 Zn3 -165.2(5) . . . 2_656 ?
O6 C24 O5 Zn1 2.6(9) . . . . ?
C25 C24 O5 Zn1 -179.9(4) . . . . ?
O1 Zn1 O5 C24 72.1(5) . . . . ?
N3 Zn1 O5 C24 -48.6(5) 1_455 . . . ?
N1 Zn1 O5 C24 -157.9(5) . . . . ?
O8 C28 O7 Zn2 19.8(10) . . . . ?
C30 C28 O7 Zn2 -159.9(4) . . . . ?
O9 Zn2 O7 C28 20.6(5) . . . . ?
O3 Zn2 O7 C28 -103.6(5) 1_656 . . . ?
N5 Zn2 O7 C28 146.3(5) . . . . ?
Zn3 Zn2 O7 C28 -15.7(5) 2_757 . . . ?
O7 C28 O8 Zn3 -9.5(11) . . . 2_757 ?
C30 C28 O8 Zn3 170.2(4) . . . 2_757 ?
O7 C28 O8 Zn3 -35.7(11) . . . . ?
C30 C28 O8 Zn3 144.0(5) . . . . ?
Zn3 Zn3 O8 C28 84.2(8) 2_757 . . . ?
O9 Zn3 O8 C28 2.1(7) . . . . ?
O9 Zn3 O8 C28 160.4(7) 2_757 . . . ?
O4 Zn3 O8 C28 -100.9(7) 2_656 . . . ?
O8 Zn3 O8 C28 84.2(8) 2_757 . . . ?
Zn2 Zn3 O8 C28 -170.5(7) 2_757 . . . ?
O9 Zn3 O8 Zn3 -82.1(3) . . . 2_757 ?
O9 Zn3 O8 Zn3 76.2(3) 2_757 . . 2_757 ?
O4 Zn3 O8 Zn3 174.9(4) 2_656 . . 2_757 ?
O8 Zn3 O8 Zn3 0.0 2_757 . . 2_757 ?
Zn2 Zn3 O8 Zn3 105.2(4) 2_757 . . 2_757 ?
O3 Zn2 O9 Zn3 73.8(3) 1_656 . . . ?
O7 Zn2 O9 Zn3 -53.0(3) . . . . ?
N5 Zn2 O9 Zn3 -165.9(2) . . . . ?
Zn3 Zn2 O9 Zn3 14.10(15) 2_757 . . . ?
O3 Zn2 O9 Zn3 59.7(3) 1_656 . . 2_757 ?
O7 Zn2 O9 Zn3 -67.1(2) . . . 2_757 ?
N5 Zn2 O9 Zn3 179.95(19) . . . 2_757 ?
Zn3 Zn3 O9 Zn2 -39.5(4) 2_757 . . . ?
O9 Zn3 O9 Zn2 -39.5(4) 2_757 . . . ?
O4 Zn3 O9 Zn2 140.7(3) 2_656 . . . ?
O8 Zn3 O9 Zn2 -120.8(3) 2_757 . . . ?
O8 Zn3 O9 Zn2 40.0(3) . . . . ?
Zn2 Zn3 O9 Zn2 -157.0(2) 2_757 . . . ?
O9 Zn3 O9 Zn3 0.003(2) 2_757 . . 2_757 ?
O4 Zn3 O9 Zn3 -179.7(5) 2_656 . . 2_757 ?
O8 Zn3 O9 Zn3 -81.3(4) 2_757 . . 2_757 ?
O8 Zn3 O9 Zn3 79.5(4) . . . 2_757 ?
Zn2 Zn3 O9 Zn3 -117.4(6) 2_757 . . 2_757 ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         0.984
_refine_diff_density_min         -1.436
_refine_diff_density_rms         0.126
_database_code_depnum_ccdc_archive 'CCDC 993382'
#######################################################################
#
#                 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.
# 
#  For further information on the CCDC, data deposition and
#  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_2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '[Zn2(C15H12N6)(C8H5NO4)SO4(H2O)2](H2O)5'
_chemical_formula_sum            'C23 H31 N7 O15 S Zn2'
_chemical_formula_weight         808.35

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'
S S 0.1246 0.1234 '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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.999(10)
_cell_length_b                   11.703(5)
_cell_length_c                   17.386(2)
_cell_angle_alpha                104.387(2)
_cell_angle_beta                 98.557(2)
_cell_angle_gamma                96.306(2)
_cell_volume                     1540.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5353
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      27.6

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.743
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             828
_exptl_absorpt_coefficient_mu    1.709
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7155
_exptl_absorpt_correction_T_max  0.7717
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8655
_diffrn_reflns_av_R_equivalents  0.0136
_diffrn_reflns_av_sigmaI/netI    0.0231
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.23
_diffrn_reflns_theta_max         25.01
_reflns_number_total             5409
_reflns_number_gt                4845
_reflns_threshold_expression     >2sigma(I)

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

_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)+(0.0540P)²+2.3577P] 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         5409
_refine_ls_number_parameters     433
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0368
_refine_ls_wR_factor_ref         0.1008
_refine_ls_wR_factor_gt          0.0975
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_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
Zn1 Zn 0.84866(5) 0.27693(3) 0.50822(2) 0.02639(11) Uani 1 1 d . . .
Zn2 Zn 0.81360(5) -0.13789(3) 0.08772(2) 0.02972(12) Uani 1 1 d . . .
C1 C 0.4140(4) 0.0706(3) 0.32639(18) 0.0241(6) Uani 1 1 d . . .
H1 H 0.4226 -0.0103 0.3119 0.029 Uiso 1 1 calc R . .
C2 C 0.4617(4) 0.1439(3) 0.27913(17) 0.0229(6) Uani 1 1 d . . .
C3 C 0.4499(4) 0.2642(3) 0.29985(18) 0.0247(6) Uani 1 1 d . . .
H3 H 0.4816 0.3122 0.2675 0.030 Uiso 1 1 calc R . .
C4 C 0.3898(4) 0.3116(2) 0.36990(17) 0.0221(6) Uani 1 1 d . . .
C5 C 0.3405(4) 0.2420(3) 0.41850(18) 0.0244(6) Uani 1 1 d . . .
H5 H 0.2999 0.2751 0.4652 0.029 Uiso 1 1 calc R . .
C6 C 0.3532(4) 0.1210(3) 0.39573(17) 0.0227(6) Uani 1 1 d . . .
C7 C 0.5444(4) 0.1476(3) 0.14588(19) 0.0299(7) Uani 1 1 d . . .
H7 H 0.5112 0.2196 0.1411 0.036 Uiso 1 1 calc R . .
C8 C 0.6196(4) 0.0741(3) 0.09447(19) 0.0291(7) Uani 1 1 d . . .
H8 H 0.6467 0.0867 0.0467 0.035 Uiso 1 1 calc R . .
C9 C 0.5936(4) -0.0076(3) 0.19087(19) 0.0294(7) Uani 1 1 d . . .
H9 H 0.5987 -0.0600 0.2233 0.035 Uiso 1 1 calc R . .
C10 C 0.2647(5) 0.0857(3) 0.5219(2) 0.0392(9) Uani 1 1 d . . .
H10 H 0.2701 0.1644 0.5516 0.047 Uiso 1 1 calc R . .
C11 C 0.2196(5) -0.0119(3) 0.5452(2) 0.0365(8) Uani 1 1 d . . .
H11 H 0.1881 -0.0123 0.5945 0.044 Uiso 1 1 calc R . .
C12 C 0.2773(4) -0.0719(3) 0.42637(19) 0.0302(7) Uani 1 1 d . . .
H12 H 0.2937 -0.1204 0.3778 0.036 Uiso 1 1 calc R . .
C13 C 0.4498(5) 0.5208(3) 0.3574(2) 0.0454(10) Uani 1 1 d . . .
H13 H 0.5207 0.5087 0.3193 0.054 Uiso 1 1 calc R . .
C14 C 0.3978(5) 0.6233(3) 0.3909(2) 0.0422(9) Uani 1 1 d . . .
H14 H 0.4261 0.6953 0.3789 0.051 Uiso 1 1 calc R . .
C15 C 0.2876(4) 0.4933(3) 0.44410(18) 0.0265(6) Uani 1 1 d . . .
H15 H 0.2272 0.4572 0.4758 0.032 Uiso 1 1 calc R . .
C16 C 0.9667(4) 0.3568(3) 0.23315(19) 0.0308(7) Uani 1 1 d . . .
H16 H 0.9475 0.4350 0.2520 0.037 Uiso 1 1 calc R . .
C17 C 1.0115(4) 0.3185(3) 0.15848(19) 0.0319(7) Uani 1 1 d . . .
H17 H 1.0219 0.3719 0.1271 0.038 Uiso 1 1 calc R . .
C18 C 1.0418(4) 0.2018(3) 0.12865(17) 0.0252(6) Uani 1 1 d . . .
C19 C 1.0292(4) 0.1220(3) 0.17664(17) 0.0231(6) Uani 1 1 d . . .
C20 C 0.9826(4) 0.1605(3) 0.25160(17) 0.0235(6) Uani 1 1 d . . .
H20 H 0.9726 0.1077 0.2834 0.028 Uiso 1 1 calc R . .
C21 C 0.9505(4) 0.2765(3) 0.28005(17) 0.0242(6) Uani 1 1 d . . .
C22 C 1.0915(4) 0.1665(3) 0.04723(18) 0.0279(7) Uani 1 1 d . . .
C23 C 0.9024(4) 0.3164(3) 0.36159(18) 0.0268(6) Uani 1 1 d . . .
N1 N 0.6510(3) -0.0228(2) 0.12260(15) 0.0273(6) Uani 1 1 d . . .
N2 N 0.5261(3) 0.0946(2) 0.20751(15) 0.0242(5) Uani 1 1 d . . .
N3 N 0.2271(3) -0.1119(2) 0.48487(15) 0.0276(6) Uani 1 1 d . . .
N4 N 0.3017(3) 0.0479(2) 0.44580(15) 0.0239(5) Uani 1 1 d . . .
N5 N 0.2968(3) 0.6066(2) 0.44532(15) 0.0280(6) Uani 1 1 d . . .
N6 N 0.3770(3) 0.4365(2) 0.39091(15) 0.0253(5) Uani 1 1 d . . .
N7 N 1.0508(3) 0.0004(2) 0.14823(15) 0.0290(6) Uani 1 1 d . . .
H7A H 1.1031 -0.0219 0.1905 0.035 Uiso 1 1 calc R . .
H7B H 1.1228 -0.0033 0.1128 0.035 Uiso 1 1 calc R . .
O1 O 0.8724(4) 0.4183(2) 0.38901(14) 0.0417(6) Uani 1 1 d . . .
O2 O 0.8950(4) 0.2369(2) 0.40055(14) 0.0403(6) Uani 1 1 d . . .
O3 O 1.0461(3) 0.2231(2) -0.00394(13) 0.0363(5) Uani 1 1 d . . .
O4 O 1.1792(3) 0.0848(2) 0.03056(13) 0.0348(5) Uani 1 1 d . . .
O5 O 0.8751(4) -0.2152(3) 0.31703(17) 0.0612(8) Uani 1 1 d . . .
O6 O 0.8211(3) -0.2141(2) 0.17925(14) 0.0411(6) Uani 1 1 d . . .
O7 O 1.1083(4) -0.1502(3) 0.2544(2) 0.0658(9) Uani 1 1 d . . .
O8 O 0.9823(4) -0.3556(3) 0.2199(2) 0.0601(8) Uani 1 1 d . . .
O1W O 1.0775(3) 0.3416(2) 0.58068(14) 0.0352(5) Uani 1 1 d . . .
H1WA H 1.0836 0.4137 0.6001 0.053 Uiso 1 1 d R . .
H1WB H 1.0949 0.3103 0.6226 0.053 Uiso 1 1 d R . .
O2W O 0.6084(3) -0.2877(2) 0.02327(15) 0.0432(6) Uani 1 1 d . . .
H2WA H 0.5156 -0.2696 0.0323 0.065 Uiso 1 1 d R . .
H2WB H 0.5919 -0.3342 -0.0317 0.065 Uiso 1 1 d R . .
O3W O 0.4531(4) 0.4145(3) 0.14338(18) 0.0583(8) Uani 1 1 d . . .
H3WA H 0.5569 0.4550 0.1448 0.087 Uiso 1 1 d R . .
H3WB H 0.4069 0.4758 0.1527 0.087 Uiso 1 1 d R . .
O4W O 0.2594(4) 0.6815(3) 0.02716(19) 0.0624(8) Uani 1 1 d . . .
H4WB H 0.1615 0.7197 0.0230 0.094 Uiso 1 1 d R . .
H4WA H 0.2402 0.6175 -0.0203 0.094 Uiso 1 1 d R . .
O5W O 0.2901(4) 0.6130(3) 0.17035(19) 0.0600(8) Uani 1 1 d . . .
H5WB H 0.2797 0.6344 0.1226 0.090 Uiso 1 1 d R . .
H5WA H 0.1948 0.6199 0.1908 0.090 Uiso 1 1 d R . .
O6W O 0.5162(4) 0.7982(2) 0.28989(16) 0.0481(7) Uani 1 1 d . . .
H6WA H 0.4572 0.7446 0.2502 0.072 Uiso 1 1 d R . .
H6WB H 0.6321 0.7835 0.2879 0.072 Uiso 1 1 d R . .
O7W O 0.2715(4) 0.4771(3) 0.9097(2) 0.0682(9) Uani 1 1 d . . .
H7WA H 0.1886 0.4327 0.8613 0.102 Uiso 1 1 d R . .
H7WB H 0.3099 0.4032 0.9160 0.102 Uiso 1 1 d R . .
S1 S 0.94998(12) -0.23190(8) 0.24375(5) 0.0369(2) Uani 1 1 d . . .


_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
Zn1 O2 1.916(2) . ?
Zn1 N5 1.987(3) 2_666 ?
Zn1 N3 1.998(3) 2_656 ?
Zn1 O1W 2.011(3) . ?
Zn2 O6 2.005(2) . ?
Zn2 N1 2.021(3) . ?
Zn2 O3 2.094(2) 2_755 ?
Zn2 O2W 2.206(3) . ?
Zn2 N7 2.283(3) . ?
Zn2 O4 2.298(2) 2_755 ?
Zn2 C22 2.528(3) 2_755 ?
C1 C6 1.386(4) . ?
C1 C2 1.389(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.381(4) . ?
C2 N2 1.431(4) . ?
C3 C4 1.385(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.379(4) . ?
C4 N6 1.435(4) . ?
C5 C6 1.392(4) . ?
C5 H5 0.9300 . ?
C6 N4 1.434(4) . ?
C7 C8 1.339(4) . ?
C7 N2 1.382(4) . ?
C7 H7 0.9300 . ?
C8 N1 1.375(4) . ?
C8 H8 0.9300 . ?
C9 N1 1.314(4) . ?
C9 N2 1.350(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.335(5) . ?
C10 N4 1.374(4) . ?
C10 H10 0.9300 . ?
C11 N3 1.378(4) . ?
C11 H11 0.9300 . ?
C12 N3 1.315(4) . ?
C12 N4 1.343(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.336(5) . ?
C13 N6 1.383(4) . ?
C13 H13 0.9300 . ?
C14 N5 1.368(4) . ?
C14 H14 0.9300 . ?
C15 N5 1.314(4) . ?
C15 N6 1.344(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.378(4) . ?
C16 C21 1.397(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.397(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.404(4) . ?
C18 C22 1.498(4) . ?
C19 C20 1.389(4) . ?
C19 N7 1.425(4) . ?
C20 C21 1.390(4) . ?
C20 H20 0.9300 . ?
C21 C23 1.499(4) . ?
C22 O4 1.250(4) . ?
C22 O3 1.270(4) . ?
C22 Zn2 2.528(3) 2_755 ?
C23 O1 1.233(4) . ?
C23 O2 1.280(4) . ?
N3 Zn1 1.998(3) 2_656 ?
N5 Zn1 1.987(3) 2_666 ?
N7 H7A 0.9000 . ?
N7 H7B 0.9000 . ?
O3 Zn2 2.094(2) 2_755 ?
O4 Zn2 2.298(2) 2_755 ?
O5 S1 1.466(3) . ?
O6 S1 1.477(3) . ?
O7 S1 1.459(3) . ?
O8 S1 1.467(3) . ?
O1W H1WA 0.8200 . ?
O1W H1WB 0.8934 . ?
O2W H2WA 0.8200 . ?
O2W H2WB 0.9563 . ?
O3W H3WA 0.9036 . ?
O3W H3WB 0.8334 . ?
O4W H4WB 0.9458 . ?
O4W H4WA 0.9468 . ?
O5W H5WB 0.9203 . ?
O5W H5WA 0.8913 . ?
O6W H6WA 0.8460 . ?
O6W H6WB 0.9649 . ?
O7W H7WA 0.9795 . ?
O7W H7WB 0.9749 . ?

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
O2 Zn1 N5 127.89(10) . 2_666 ?
O2 Zn1 N3 98.39(10) . 2_656 ?
N5 Zn1 N3 112.93(11) 2_666 2_656 ?
O2 Zn1 O1W 105.54(11) . . ?
N5 Zn1 O1W 102.11(11) 2_666 . ?
N3 Zn1 O1W 109.14(10) 2_656 . ?
O6 Zn2 N1 97.74(11) . . ?
O6 Zn2 O3 109.84(10) . 2_755 ?
N1 Zn2 O3 152.06(10) . 2_755 ?
O6 Zn2 O2W 85.11(10) . . ?
N1 Zn2 O2W 94.40(11) . . ?
O3 Zn2 O2W 83.87(10) 2_755 . ?
O6 Zn2 N7 94.33(10) . . ?
N1 Zn2 N7 93.27(11) . . ?
O3 Zn2 N7 89.12(10) 2_755 . ?
O2W Zn2 N7 172.31(9) . . ?
O6 Zn2 O4 168.72(10) . 2_755 ?
N1 Zn2 O4 92.63(9) . 2_755 ?
O3 Zn2 O4 59.53(9) 2_755 2_755 ?
O2W Zn2 O4 89.69(9) . 2_755 ?
N7 Zn2 O4 89.48(9) . 2_755 ?
O6 Zn2 C22 139.59(11) . 2_755 ?
N1 Zn2 C22 122.01(11) . 2_755 ?
O3 Zn2 C22 30.06(10) 2_755 2_755 ?
O2W Zn2 C22 84.93(10) . 2_755 ?
N7 Zn2 C22 90.60(10) . 2_755 ?
O4 Zn2 C22 29.53(9) 2_755 2_755 ?
C6 C1 C2 118.4(3) . . ?
C6 C1 H1 120.8 . . ?
C2 C1 H1 120.8 . . ?
C3 C2 C1 121.6(3) . . ?
C3 C2 N2 118.8(3) . . ?
C1 C2 N2 119.6(3) . . ?
C2 C3 C4 118.5(3) . . ?
C2 C3 H3 120.8 . . ?
C4 C3 H3 120.8 . . ?
C5 C4 C3 121.9(3) . . ?
C5 C4 N6 119.9(3) . . ?
C3 C4 N6 118.2(2) . . ?
C4 C5 C6 118.2(3) . . ?
C4 C5 H5 120.9 . . ?
C6 C5 H5 120.9 . . ?
C1 C6 C5 121.5(3) . . ?
C1 C6 N4 120.0(3) . . ?
C5 C6 N4 118.6(3) . . ?
C8 C7 N2 106.0(3) . . ?
C8 C7 H7 127.0 . . ?
N2 C7 H7 127.0 . . ?
C7 C8 N1 110.0(3) . . ?
C7 C8 H8 125.0 . . ?
N1 C8 H8 125.0 . . ?
N1 C9 N2 110.6(3) . . ?
N1 C9 H9 124.7 . . ?
N2 C9 H9 124.7 . . ?
C11 C10 N4 107.1(3) . . ?
C11 C10 H10 126.5 . . ?
N4 C10 H10 126.5 . . ?
C10 C11 N3 109.4(3) . . ?
C10 C11 H11 125.3 . . ?
N3 C11 H11 125.3 . . ?
N3 C12 N4 111.3(3) . . ?
N3 C12 H12 124.3 . . ?
N4 C12 H12 124.3 . . ?
C14 C13 N6 106.2(3) . . ?
C14 C13 H13 126.9 . . ?
N6 C13 H13 126.9 . . ?
C13 C14 N5 110.0(3) . . ?
C13 C14 H14 125.0 . . ?
N5 C14 H14 125.0 . . ?
N5 C15 N6 110.9(3) . . ?
N5 C15 H15 124.5 . . ?
N6 C15 H15 124.5 . . ?
C17 C16 C21 119.0(3) . . ?
C17 C16 H16 120.5 . . ?
C21 C16 H16 120.5 . . ?
C16 C17 C18 121.8(3) . . ?
C16 C17 H17 119.1 . . ?
C18 C17 H17 119.1 . . ?
C17 C18 C19 119.1(3) . . ?
C17 C18 C22 119.0(3) . . ?
C19 C18 C22 121.9(3) . . ?
C20 C19 C18 119.0(3) . . ?
C20 C19 N7 119.0(3) . . ?
C18 C19 N7 121.8(3) . . ?
C19 C20 C21 121.3(3) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 H20 119.4 . . ?
C20 C21 C16 119.8(3) . . ?
C20 C21 C23 120.3(3) . . ?
C16 C21 C23 119.9(3) . . ?
O4 C22 O3 120.5(3) . . ?
O4 C22 C18 120.7(3) . . ?
O3 C22 C18 118.7(3) . . ?
O4 C22 Zn2 65.00(16) . 2_755 ?
O3 C22 Zn2 55.73(15) . 2_755 ?
C18 C22 Zn2 172.0(2) . 2_755 ?
O1 C23 O2 122.6(3) . . ?
O1 C23 C21 122.4(3) . . ?
O2 C23 C21 115.0(3) . . ?
C9 N1 C8 106.2(2) . . ?
C9 N1 Zn2 124.3(2) . . ?
C8 N1 Zn2 127.1(2) . . ?
C9 N2 C7 107.2(2) . . ?
C9 N2 C2 126.2(2) . . ?
C7 N2 C2 126.4(2) . . ?
C12 N3 C11 105.7(3) . . ?
C12 N3 Zn1 131.8(2) . 2_656 ?
C11 N3 Zn1 122.2(2) . 2_656 ?
C12 N4 C10 106.5(2) . . ?
C12 N4 C6 126.3(2) . . ?
C10 N4 C6 127.3(2) . . ?
C15 N5 C14 106.1(3) . . ?
C15 N5 Zn1 128.3(2) . 2_666 ?
C14 N5 Zn1 123.8(2) . 2_666 ?
C15 N6 C13 106.8(3) . . ?
C15 N6 C4 127.0(2) . . ?
C13 N6 C4 126.1(3) . . ?
C19 N7 Zn2 118.40(19) . . ?
C19 N7 H7A 107.7 . . ?
Zn2 N7 H7A 107.7 . . ?
C19 N7 H7B 107.7 . . ?
Zn2 N7 H7B 107.7 . . ?
H7A N7 H7B 107.1 . . ?
C23 O2 Zn1 120.0(2) . . ?
C22 O3 Zn2 94.21(19) . 2_755 ?
C22 O4 Zn2 85.47(18) . 2_755 ?
S1 O6 Zn2 138.27(16) . . ?
Zn1 O1W H1WA 109.5 . . ?
Zn1 O1W H1WB 113.3 . . ?
H1WA O1W H1WB 106.0 . . ?
Zn2 O2W H2WA 109.6 . . ?
Zn2 O2W H2WB 127.8 . . ?
H2WA O2W H2WB 107.8 . . ?
H3WA O3W H3WB 93.9 . . ?
H4WB O4W H4WA 104.9 . . ?
H5WB O5W H5WA 110.3 . . ?
H6WA O6W H6WB 103.7 . . ?
H7WA O7W H7WB 90.5 . . ?
O7 S1 O5 113.0(2) . . ?
O7 S1 O8 109.8(2) . . ?
O5 S1 O8 108.24(18) . . ?
O7 S1 O6 110.01(16) . . ?
O5 S1 O6 107.48(17) . . ?
O8 S1 O6 108.17(17) . . ?

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
C6 C1 C2 C3 0.1(4) . . . . ?
C6 C1 C2 N2 179.6(3) . . . . ?
C1 C2 C3 C4 0.4(4) . . . . ?
N2 C2 C3 C4 -179.1(3) . . . . ?
C2 C3 C4 C5 -0.6(5) . . . . ?
C2 C3 C4 N6 -179.7(3) . . . . ?
C3 C4 C5 C6 0.3(5) . . . . ?
N6 C4 C5 C6 179.4(3) . . . . ?
C2 C1 C6 C5 -0.4(4) . . . . ?
C2 C1 C6 N4 179.6(3) . . . . ?
C4 C5 C6 C1 0.2(4) . . . . ?
C4 C5 C6 N4 -179.8(3) . . . . ?
N2 C7 C8 N1 -0.7(4) . . . . ?
N4 C10 C11 N3 -0.1(4) . . . . ?
N6 C13 C14 N5 1.0(5) . . . . ?
C21 C16 C17 C18 -0.2(5) . . . . ?
C16 C17 C18 C19 -1.2(5) . . . . ?
C16 C17 C18 C22 -179.5(3) . . . . ?
C17 C18 C19 C20 1.7(4) . . . . ?
C22 C18 C19 C20 180.0(3) . . . . ?
C17 C18 C19 N7 177.1(3) . . . . ?
C22 C18 C19 N7 -4.7(5) . . . . ?
C18 C19 C20 C21 -0.8(4) . . . . ?
N7 C19 C20 C21 -176.3(3) . . . . ?
C19 C20 C21 C16 -0.6(5) . . . . ?
C19 C20 C21 C23 -179.3(3) . . . . ?
C17 C16 C21 C20 1.2(5) . . . . ?
C17 C16 C21 C23 179.8(3) . . . . ?
C17 C18 C22 O4 152.9(3) . . . . ?
C19 C18 C22 O4 -25.4(5) . . . . ?
C17 C18 C22 O3 -25.5(4) . . . . ?
C19 C18 C22 O3 156.2(3) . . . . ?
C17 C18 C22 Zn2 18.9(18) . . . 2_755 ?
C19 C18 C22 Zn2 -159.4(15) . . . 2_755 ?
C20 C21 C23 O1 -179.8(3) . . . . ?
C16 C21 C23 O1 1.6(5) . . . . ?
C20 C21 C23 O2 0.3(4) . . . . ?
C16 C21 C23 O2 -178.4(3) . . . . ?
N2 C9 N1 C8 0.3(4) . . . . ?
N2 C9 N1 Zn2 163.7(2) . . . . ?
C7 C8 N1 C9 0.3(4) . . . . ?
C7 C8 N1 Zn2 -162.5(2) . . . . ?
O6 Zn2 N1 C9 5.3(3) . . . . ?
O3 Zn2 N1 C9 176.2(2) 2_755 . . . ?
O2W Zn2 N1 C9 91.0(3) . . . . ?
N7 Zn2 N1 C9 -89.5(3) . . . . ?
O4 Zn2 N1 C9 -179.2(3) 2_755 . . . ?
C22 Zn2 N1 C9 177.7(2) 2_755 . . . ?
O6 Zn2 N1 C8 165.2(3) . . . . ?
O3 Zn2 N1 C8 -23.9(4) 2_755 . . . ?
O2W Zn2 N1 C8 -109.1(3) . . . . ?
N7 Zn2 N1 C8 70.4(3) . . . . ?
O4 Zn2 N1 C8 -19.2(3) 2_755 . . . ?
C22 Zn2 N1 C8 -22.4(3) 2_755 . . . ?
N1 C9 N2 C7 -0.7(4) . . . . ?
N1 C9 N2 C2 -175.7(3) . . . . ?
C8 C7 N2 C9 0.9(4) . . . . ?
C8 C7 N2 C2 175.8(3) . . . . ?
C3 C2 N2 C9 158.8(3) . . . . ?
C1 C2 N2 C9 -20.7(5) . . . . ?
C3 C2 N2 C7 -15.2(5) . . . . ?
C1 C2 N2 C7 165.3(3) . . . . ?
N4 C12 N3 C11 -0.2(4) . . . . ?
N4 C12 N3 Zn1 174.3(2) . . . 2_656 ?
C10 C11 N3 C12 0.2(4) . . . . ?
C10 C11 N3 Zn1 -175.0(3) . . . 2_656 ?
N3 C12 N4 C10 0.2(4) . . . . ?
N3 C12 N4 C6 -178.8(3) . . . . ?
C11 C10 N4 C12 -0.1(4) . . . . ?
C11 C10 N4 C6 178.9(3) . . . . ?
C1 C6 N4 C12 -12.4(5) . . . . ?
C5 C6 N4 C12 167.7(3) . . . . ?
C1 C6 N4 C10 168.9(3) . . . . ?
C5 C6 N4 C10 -11.0(5) . . . . ?
N6 C15 N5 C14 -0.4(4) . . . . ?
N6 C15 N5 Zn1 164.7(2) . . . 2_666 ?
C13 C14 N5 C15 -0.4(5) . . . . ?
C13 C14 N5 Zn1 -166.3(3) . . . 2_666 ?
N5 C15 N6 C13 1.0(4) . . . . ?
N5 C15 N6 C4 -176.6(3) . . . . ?
C14 C13 N6 C15 -1.2(4) . . . . ?
C14 C13 N6 C4 176.4(3) . . . . ?
C5 C4 N6 C15 -15.7(5) . . . . ?
C3 C4 N6 C15 163.5(3) . . . . ?
C5 C4 N6 C13 167.1(3) . . . . ?
C3 C4 N6 C13 -13.7(5) . . . . ?
C20 C19 N7 Zn2 82.5(3) . . . . ?
C18 C19 N7 Zn2 -92.9(3) . . . . ?
O6 Zn2 N7 C19 -109.5(2) . . . . ?
N1 Zn2 N7 C19 -11.4(2) . . . . ?
O3 Zn2 N7 C19 140.7(2) 2_755 . . . ?
O2W Zn2 N7 C19 165.0(6) . . . . ?
O4 Zn2 N7 C19 81.2(2) 2_755 . . . ?
C22 Zn2 N7 C19 110.7(2) 2_755 . . . ?
O1 C23 O2 Zn1 -3.7(5) . . . . ?
C21 C23 O2 Zn1 176.3(2) . . . . ?
N5 Zn1 O2 C23 32.8(3) 2_666 . . . ?
N3 Zn1 O2 C23 160.6(3) 2_656 . . . ?
O1W Zn1 O2 C23 -86.7(3) . . . . ?
O4 C22 O3 Zn2 -5.2(3) . . . 2_755 ?
C18 C22 O3 Zn2 173.2(2) . . . 2_755 ?
O3 C22 O4 Zn2 4.7(3) . . . 2_755 ?
C18 C22 O4 Zn2 -173.6(3) . . . 2_755 ?
N1 Zn2 O6 S1 -122.0(2) . . . . ?
O3 Zn2 O6 S1 62.6(3) 2_755 . . . ?
O2W Zn2 O6 S1 144.2(3) . . . . ?
N7 Zn2 O6 S1 -28.1(3) . . . . ?
O4 Zn2 O6 S1 81.4(6) 2_755 . . . ?
C22 Zn2 O6 S1 68.0(3) 2_755 . . . ?
Zn2 O6 S1 O7 16.8(3) . . . . ?
Zn2 O6 S1 O5 140.2(3) . . . . ?
Zn2 O6 S1 O8 -103.1(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.950
_refine_diff_density_min         -0.867
_refine_diff_density_rms         0.076
_database_code_depnum_ccdc_archive 'CCDC 993383'
#######################################################################
#
#                 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.
# 
#  For further information on the CCDC, data deposition and
#  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_3

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '[Zn2(C15H12N6)2(C8H5O5)2(C8H4O5)](H2O)2'
_chemical_formula_sum            'C54 H42 N12 O17 Zn2'
_chemical_formula_weight         1261.74

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c
_symmetry_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                   14.6517(16)
_cell_length_b                   7.8277(8)
_cell_length_c                   22.551(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.01(2)
_cell_angle_gamma                90.00
_cell_volume                     2586.4(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6289
_cell_measurement_theta_min      2.75
_cell_measurement_theta_max      27.60

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1292
_exptl_absorpt_coefficient_mu    1.017
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8302
_exptl_absorpt_correction_T_max  0.8624
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18763
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_sigmaI/netI    0.0361
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.39
_diffrn_reflns_theta_max         26.00
_reflns_number_total             5082
_reflns_number_gt                4310
_reflns_threshold_expression     >2sigma(I)

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

_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)+(0.0807P)²+1.6413P] 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         5082
_refine_ls_number_parameters     388
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0393
_refine_ls_wR_factor_ref         0.1341
_refine_ls_wR_factor_gt          0.1150
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.075
_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
Zn1 Zn 0.82762(2) 0.34841(4) 0.474178(13) 0.02819(13) Uani 1 1 d . . .
C1 C 0.66905(19) 0.7267(4) 0.66895(12) 0.0326(6) Uani 1 1 d . . .
H1 H 0.6446 0.7098 0.6313 0.039 Uiso 1 1 calc R . .
C2 C 0.75572(19) 0.6681(3) 0.68286(12) 0.0283(6) Uani 1 1 d . . .
C3 C 0.79211(19) 0.6952(4) 0.73893(12) 0.0311(6) Uani 1 1 d . . .
H3 H 0.8502 0.6557 0.7484 0.037 Uiso 1 1 calc R . .
C4 C 0.74053(19) 0.7817(4) 0.78035(12) 0.0306(6) Uani 1 1 d . . .
C5 C 0.6538(2) 0.8405(4) 0.76824(13) 0.0323(6) Uani 1 1 d . . .
H5 H 0.6196 0.8979 0.7967 0.039 Uiso 1 1 calc R . .
C6 C 0.61990(19) 0.8106(4) 0.71211(13) 0.0309(6) Uani 1 1 d . . .
C7 C 0.7810(2) 0.5388(4) 0.58340(12) 0.0342(6) Uani 1 1 d . . .
H7 H 0.7241 0.5655 0.5676 0.041 Uiso 1 1 calc R . .
C8 C 0.91730(19) 0.4448(4) 0.59310(12) 0.0330(6) Uani 1 1 d . . .
H8 H 0.9729 0.3933 0.5843 0.040 Uiso 1 1 calc R . .
C9 C 0.8957(2) 0.5177(4) 0.64500(14) 0.0362(7) Uani 1 1 d . . .
H9 H 0.9326 0.5249 0.6784 0.043 Uiso 1 1 calc R . .
C10 C 0.7769(2) 0.9640(4) 0.86535(13) 0.0385(7) Uani 1 1 d . . .
H10 H 0.7541 1.0643 0.8489 0.046 Uiso 1 1 calc R . .
C11 C 0.8384(2) 0.7871(4) 0.92518(13) 0.0393(7) Uani 1 1 d . . .
H11 H 0.8664 0.7413 0.9586 0.047 Uiso 1 1 calc R . .
C12 C 0.8167(2) 0.6980(4) 0.87548(15) 0.0431(8) Uani 1 1 d . . .
H12 H 0.8268 0.5825 0.8684 0.052 Uiso 1 1 calc R . .
C13 C 0.4562(2) 0.8263(5) 0.73425(15) 0.0455(8) Uani 1 1 d . . .
H13 H 0.4600 0.7723 0.7709 0.055 Uiso 1 1 calc R . .
C14 C 0.4044(2) 0.9516(5) 0.65673(14) 0.0486(9) Uani 1 1 d . . .
H14 H 0.3642 1.0006 0.6297 0.058 Uiso 1 1 calc R . .
C15 C 0.4956(2) 0.9424(5) 0.64997(14) 0.0446(8) Uani 1 1 d . . .
H15 H 0.5297 0.9826 0.6181 0.053 Uiso 1 1 calc R . .
C16 C 0.9430(2) 0.1765(4) 0.40722(14) 0.0348(7) Uani 1 1 d . . .
C17 C 1.2490(2) -0.1939(4) 0.30953(15) 0.0375(7) Uani 1 1 d . . .
C18 C 1.0231(2) 0.0350(4) 0.32251(13) 0.0349(6) Uani 1 1 d . . .
C19 C 1.0959(2) -0.0558(4) 0.29928(13) 0.0352(6) Uani 1 1 d . . .
H19 H 1.0948 -0.0906 0.2599 0.042 Uiso 1 1 calc R . .
C20 C 1.17041(19) -0.0948(4) 0.33459(13) 0.0312(6) Uani 1 1 d . . .
C21 C 1.1724(2) -0.0445(4) 0.39345(14) 0.0382(7) Uani 1 1 d . . .
H21 H 1.2229 -0.0689 0.4170 0.046 Uiso 1 1 calc R . .
C22 C 1.0983(2) 0.0425(4) 0.41705(13) 0.0373(7) Uani 1 1 d . . .
H22 H 1.0989 0.0737 0.4568 0.045 Uiso 1 1 calc R . .
C23 C 1.02321(19) 0.0840(4) 0.38202(13) 0.0330(6) Uani 1 1 d . . .
C24 C 0.6461(2) 0.2488(5) 0.48945(14) 0.0434(8) Uani 1 1 d . . .
C25 C 0.5708(2) 0.1175(5) 0.49535(13) 0.0388(7) Uani 1 1 d . . .
C26 C 0.4815(2) 0.1736(5) 0.49997(15) 0.0419(7) Uani 1 1 d . B .
H26 H 0.4690 0.2901 0.4998 0.050 Uiso 1 1 calc R . .
C27 C 0.4105(2) 0.0566(4) 0.50482(14) 0.0406(7) Uani 1 1 d . . .
H27A H 0.3487 0.0960 0.5083 0.049 Uiso 0.50 1 d PR A 2
N1 N 0.84484(16) 0.4578(3) 0.55499(10) 0.0312(5) Uani 1 1 d . . .
N2 N 0.80839(15) 0.5795(3) 0.63927(10) 0.0273(5) Uani 1 1 d . . .
N3 N 0.81331(17) 0.9528(3) 0.91887(10) 0.0318(5) Uani 1 1 d . . .
N4 N 0.77698(16) 0.8136(3) 0.83810(10) 0.0298(5) Uani 1 1 d . . .
N5 N 0.37987(18) 0.8777(4) 0.70965(13) 0.0466(7) Uani 1 1 d . . .
N6 N 0.52783(16) 0.8618(3) 0.69955(11) 0.0334(6) Uani 1 1 d . . .
O1 O 0.94434(15) 0.2240(3) 0.46115(10) 0.0426(5) Uani 1 1 d . . .
O2 O 0.87548(15) 0.2038(3) 0.37431(11) 0.0464(6) Uani 1 1 d . . .
O3 O 1.31953(16) -0.2139(4) 0.33646(11) 0.0543(6) Uani 1 1 d . . .
O4 O 1.23348(15) -0.2551(3) 0.25613(10) 0.0469(6) Uani 1 1 d . . .
H4A H 1.2930 -0.3077 0.2374 0.056 Uiso 1 1 d R . .
O5 O 0.72612(15) 0.1874(3) 0.47904(10) 0.0459(6) Uani 1 1 d . . .
O6 O 0.62974(19) 0.4002(4) 0.49467(16) 0.0699(8) Uani 1 1 d . . .
O7 O 0.95577(18) 0.0736(4) 0.28439(11) 0.0598(7) Uani 1 1 d . . .
H7A H 0.9023 0.1367 0.3072 0.072 Uiso 1 1 d R . .
O8 O 0.3277(4) 0.1180(8) 0.5087(3) 0.0687(17) Uani 0.50 1 d P B 1
H8A H 0.2906 0.0356 0.5136 0.103 Uiso 0.50 1 d PR B 1
O9 O 0.4970(4) 0.4663(7) 0.6186(2) 0.157(2) Uani 1 1 d . . .


_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
Zn1 O5 1.953(2) . ?
Zn1 O1 1.990(2) . ?
Zn1 N3 2.005(2) 4_575 ?
Zn1 N1 2.029(2) . ?
C1 C6 1.377(4) . ?
C1 C2 1.386(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.389(4) . ?
C2 N2 1.429(3) . ?
C3 C4 1.380(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.378(4) . ?
C4 N4 1.429(3) . ?
C5 C6 1.380(4) . ?
C5 H5 0.9300 . ?
C6 N6 1.435(4) . ?
C7 N1 1.299(4) . ?
C7 N2 1.360(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.340(4) . ?
C8 N1 1.370(4) . ?
C8 H8 0.9300 . ?
C9 N2 1.374(4) . ?
C9 H9 0.9300 . ?
C10 N3 1.323(4) . ?
C10 N4 1.328(4) . ?
C10 H10 0.9300 . ?
C11 N3 1.356(4) . ?
C11 C12 1.358(4) . ?
C11 H11 0.9300 . ?
C12 N4 1.367(4) . ?
C12 H12 0.9300 . ?
C13 N5 1.311(4) . ?
C13 N6 1.339(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.347(5) . ?
C14 N5 1.374(4) . ?
C14 H14 0.9300 . ?
C15 N6 1.367(4) . ?
C15 H15 0.9300 . ?
C16 O2 1.255(4) . ?
C16 O1 1.272(4) . ?
C16 C23 1.493(4) . ?
C17 O3 1.209(4) . ?
C17 O4 1.316(4) . ?
C17 C20 1.499(4) . ?
C18 O7 1.343(4) . ?
C18 C19 1.385(4) . ?
C18 C23 1.396(4) . ?
C19 C20 1.385(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.385(4) . ?
C21 C22 1.387(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.393(4) . ?
C22 H22 0.9300 . ?
C24 O6 1.215(5) . ?
C24 O5 1.289(4) . ?
C24 C25 1.513(4) . ?
C25 C26 1.384(5) . ?
C25 C27 1.390(5) 3_656 ?
C26 C27 1.391(4) . ?
C26 H26 0.9300 . ?
C27 O8 1.308(6) . ?
C27 C25 1.390(5) 3_656 ?
C27 H27A 0.9600 . ?
N3 Zn1 2.005(2) 4_576 ?
O4 H4A 1.0529 . ?
O7 H7A 1.0601 . ?
O8 H27A 0.3528 . ?
O8 H8A 0.8500 . ?

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 Zn1 O1 110.30(11) . . ?
O5 Zn1 N3 117.15(10) . 4_575 ?
O1 Zn1 N3 112.19(10) . 4_575 ?
O5 Zn1 N1 108.45(10) . . ?
O1 Zn1 N1 103.43(10) . . ?
N3 Zn1 N1 104.14(9) 4_575 . ?
C6 C1 C2 118.5(3) . . ?
C6 C1 H1 120.8 . . ?
C2 C1 H1 120.8 . . ?
C1 C2 C3 120.5(3) . . ?
C1 C2 N2 120.0(2) . . ?
C3 C2 N2 119.6(2) . . ?
C4 C3 C2 118.8(3) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.6 . . ?
C5 C4 C3 122.3(3) . . ?
C5 C4 N4 117.8(3) . . ?
C3 C4 N4 119.9(3) . . ?
C4 C5 C6 117.2(3) . . ?
C4 C5 H5 121.4 . . ?
C6 C5 H5 121.4 . . ?
C1 C6 C5 122.7(3) . . ?
C1 C6 N6 119.0(3) . . ?
C5 C6 N6 118.2(3) . . ?
N1 C7 N2 111.1(3) . . ?
N1 C7 H7 124.5 . . ?
N2 C7 H7 124.5 . . ?
C9 C8 N1 109.4(2) . . ?
C9 C8 H8 125.3 . . ?
N1 C8 H8 125.3 . . ?
C8 C9 N2 106.8(3) . . ?
C8 C9 H9 126.6 . . ?
N2 C9 H9 126.6 . . ?
N3 C10 N4 111.3(3) . . ?
N3 C10 H10 124.4 . . ?
N4 C10 H10 124.4 . . ?
N3 C11 C12 110.0(3) . . ?
N3 C11 H11 125.0 . . ?
C12 C11 H11 125.0 . . ?
C11 C12 N4 105.6(3) . . ?
C11 C12 H12 127.2 . . ?
N4 C12 H12 127.2 . . ?
N5 C13 N6 110.9(3) . . ?
N5 C13 H13 124.5 . . ?
N6 C13 H13 124.5 . . ?
C15 C14 N5 109.6(3) . . ?
C15 C14 H14 125.2 . . ?
N5 C14 H14 125.2 . . ?
C14 C15 N6 105.9(3) . . ?
C14 C15 H15 127.0 . . ?
N6 C15 H15 127.0 . . ?
O2 C16 O1 121.9(3) . . ?
O2 C16 C23 118.5(3) . . ?
O1 C16 C23 119.6(3) . . ?
O3 C17 O4 124.0(3) . . ?
O3 C17 C20 122.3(3) . . ?
O4 C17 C20 113.7(3) . . ?
O7 C18 C19 116.1(3) . . ?
O7 C18 C23 123.7(3) . . ?
C19 C18 C23 120.3(3) . . ?
C20 C19 C18 120.2(3) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C21 120.3(3) . . ?
C19 C20 C17 120.2(3) . . ?
C21 C20 C17 119.5(3) . . ?
C20 C21 C22 119.4(3) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 H21 120.3 . . ?
C21 C22 C23 121.0(3) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C22 C23 C18 118.8(3) . . ?
C22 C23 C16 121.3(3) . . ?
C18 C23 C16 119.9(3) . . ?
O6 C24 O5 124.1(3) . . ?
O6 C24 C25 120.7(3) . . ?
O5 C24 C25 115.2(3) . . ?
C26 C25 C27 119.9(3) . 3_656 ?
C26 C25 C24 118.7(3) . . ?
C27 C25 C24 121.4(3) 3_656 . ?
C25 C26 C27 120.3(3) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
O8 C27 C25 122.9(4) . 3_656 ?
O8 C27 C26 117.2(4) . . ?
C25 C27 C26 119.9(3) 3_656 . ?
O8 C27 H27A 2.9 . . ?
C25 C27 H27A 120.1 3_656 . ?
C26 C27 H27A 120.1 . . ?
C7 N1 C8 106.5(2) . . ?
C7 N1 Zn1 124.0(2) . . ?
C8 N1 Zn1 128.94(19) . . ?
C7 N2 C9 106.2(2) . . ?
C7 N2 C2 126.3(2) . . ?
C9 N2 C2 127.5(2) . . ?
C10 N3 C11 105.6(2) . . ?
C10 N3 Zn1 124.0(2) . 4_576 ?
C11 N3 Zn1 130.4(2) . 4_576 ?
C10 N4 C12 107.6(2) . . ?
C10 N4 C4 125.1(2) . . ?
C12 N4 C4 127.3(2) . . ?
C13 N5 C14 105.9(3) . . ?
C13 N6 C15 107.7(3) . . ?
C13 N6 C6 124.3(3) . . ?
C15 N6 C6 127.9(2) . . ?
C16 O1 Zn1 105.7(2) . . ?
C17 O4 H4A 111.5 . . ?
C24 O5 Zn1 117.6(2) . . ?
C18 O7 H7A 109.7 . . ?
C27 O8 H27A 8.0 . . ?
C27 O8 H8A 108.8 . . ?
H27A O8 H8A 100.9 . . ?

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
C6 C1 C2 C3 -0.6(4) . . . . ?
C6 C1 C2 N2 179.6(3) . . . . ?
C1 C2 C3 C4 -0.2(4) . . . . ?
N2 C2 C3 C4 179.6(3) . . . . ?
C2 C3 C4 C5 0.7(4) . . . . ?
C2 C3 C4 N4 -179.0(3) . . . . ?
C3 C4 C5 C6 -0.5(4) . . . . ?
N4 C4 C5 C6 179.3(3) . . . . ?
C2 C1 C6 C5 0.9(5) . . . . ?
C2 C1 C6 N6 -175.9(3) . . . . ?
C4 C5 C6 C1 -0.3(4) . . . . ?
C4 C5 C6 N6 176.5(3) . . . . ?
N1 C8 C9 N2 -0.7(4) . . . . ?
N3 C11 C12 N4 -0.2(4) . . . . ?
N5 C14 C15 N6 -0.1(4) . . . . ?
O7 C18 C19 C20 177.1(3) . . . . ?
C23 C18 C19 C20 -1.6(5) . . . . ?
C18 C19 C20 C21 0.5(4) . . . . ?
C18 C19 C20 C17 179.7(3) . . . . ?
O3 C17 C20 C19 171.3(3) . . . . ?
O4 C17 C20 C19 -8.4(4) . . . . ?
O3 C17 C20 C21 -9.5(5) . . . . ?
O4 C17 C20 C21 170.7(3) . . . . ?
C19 C20 C21 C22 1.2(5) . . . . ?
C17 C20 C21 C22 -178.0(3) . . . . ?
C20 C21 C22 C23 -1.7(5) . . . . ?
C21 C22 C23 C18 0.6(5) . . . . ?
C21 C22 C23 C16 179.5(3) . . . . ?
O7 C18 C23 C22 -177.6(3) . . . . ?
C19 C18 C23 C22 1.1(4) . . . . ?
O7 C18 C23 C16 3.5(5) . . . . ?
C19 C18 C23 C16 -177.9(3) . . . . ?
O2 C16 C23 C22 -176.8(3) . . . . ?
O1 C16 C23 C22 2.6(4) . . . . ?
O2 C16 C23 C18 2.1(4) . . . . ?
O1 C16 C23 C18 -178.5(3) . . . . ?
O6 C24 C25 C26 7.3(5) . . . . ?
O5 C24 C25 C26 -172.9(3) . . . . ?
O6 C24 C25 C27 -173.8(3) . . . 3_656 ?
O5 C24 C25 C27 6.0(4) . . . 3_656 ?
C27 C25 C26 C27 0.4(5) 3_656 . . . ?
C24 C25 C26 C27 179.3(3) . . . . ?
C25 C26 C27 O8 -179.7(4) . . . . ?
C25 C26 C27 C25 -0.4(5) . . . 3_656 ?
N2 C7 N1 C8 -0.3(3) . . . . ?
N2 C7 N1 Zn1 172.28(19) . . . . ?
C9 C8 N1 C7 0.6(4) . . . . ?
C9 C8 N1 Zn1 -171.5(2) . . . . ?
O5 Zn1 N1 C7 -56.2(3) . . . . ?
O1 Zn1 N1 C7 -173.3(2) . . . . ?
N3 Zn1 N1 C7 69.3(3) 4_575 . . . ?
O5 Zn1 N1 C8 114.7(3) . . . . ?
O1 Zn1 N1 C8 -2.4(3) . . . . ?
N3 Zn1 N1 C8 -119.9(3) 4_575 . . . ?
N1 C7 N2 C9 -0.1(3) . . . . ?
N1 C7 N2 C2 -179.8(3) . . . . ?
C8 C9 N2 C7 0.5(3) . . . . ?
C8 C9 N2 C2 -179.9(3) . . . . ?
C1 C2 N2 C7 -2.4(4) . . . . ?
C3 C2 N2 C7 177.8(3) . . . . ?
C1 C2 N2 C9 178.0(3) . . . . ?
C3 C2 N2 C9 -1.8(4) . . . . ?
N4 C10 N3 C11 0.7(4) . . . . ?
N4 C10 N3 Zn1 179.2(2) . . . 4_576 ?
C12 C11 N3 C10 -0.3(4) . . . . ?
C12 C11 N3 Zn1 -178.7(2) . . . 4_576 ?
N3 C10 N4 C12 -0.8(4) . . . . ?
N3 C10 N4 C4 178.4(3) . . . . ?
C11 C12 N4 C10 0.6(4) . . . . ?
C11 C12 N4 C4 -178.7(3) . . . . ?
C5 C4 N4 C10 -49.1(4) . . . . ?
C3 C4 N4 C10 130.7(3) . . . . ?
C5 C4 N4 C12 130.1(3) . . . . ?
C3 C4 N4 C12 -50.1(4) . . . . ?
N6 C13 N5 C14 -0.7(4) . . . . ?
C15 C14 N5 C13 0.5(5) . . . . ?
N5 C13 N6 C15 0.6(4) . . . . ?
N5 C13 N6 C6 -175.3(3) . . . . ?
C14 C15 N6 C13 -0.3(4) . . . . ?
C14 C15 N6 C6 175.4(3) . . . . ?
C1 C6 N6 C13 128.6(3) . . . . ?
C5 C6 N6 C13 -48.3(4) . . . . ?
C1 C6 N6 C15 -46.4(5) . . . . ?
C5 C6 N6 C15 136.7(3) . . . . ?
O2 C16 O1 Zn1 -2.9(3) . . . . ?
C23 C16 O1 Zn1 177.7(2) . . . . ?
O5 Zn1 O1 C16 74.5(2) . . . . ?
N3 Zn1 O1 C16 -58.0(2) 4_575 . . . ?
N1 Zn1 O1 C16 -169.66(19) . . . . ?
O6 C24 O5 Zn1 2.2(4) . . . . ?
C25 C24 O5 Zn1 -177.49(19) . . . . ?
O1 Zn1 O5 C24 177.7(2) . . . . ?
N3 Zn1 O5 C24 -52.3(2) 4_575 . . . ?
N1 Zn1 O5 C24 65.1(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.230
_refine_diff_density_min         -0.551
_refine_diff_density_rms         0.105
_database_code_depnum_ccdc_archive 'CCDC 993384'
#######################################################################
#
#                 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.
# 
#  For further information on the CCDC, data deposition and
#  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_4

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '[Zn(C15H12N6)(C8H3NO6)](H2O)'
_chemical_formula_sum            'C23 H17 N7 O7 Zn'
_chemical_formula_weight         568.81

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n
_symmetry_space_group_name_Hall  '-P 2yn'

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

_cell_length_a                   10.426(5)
_cell_length_b                   18.990(10)
_cell_length_c                   11.711(6)
_cell_angle_alpha                90.000
_cell_angle_beta                 96.875(10)
_cell_angle_gamma                90.000
_cell_volume                     2302.0(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8513
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      27.46

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1160
_exptl_absorpt_coefficient_mu    1.129
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7578
_exptl_absorpt_correction_T_max  0.8225
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13137
_diffrn_reflns_av_R_equivalents  0.0150
_diffrn_reflns_av_sigmaI/netI    0.0156
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.05
_diffrn_reflns_theta_max         25.50
_reflns_number_total             4285
_reflns_number_gt                3890
_reflns_threshold_expression     >2sigma(I)

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

_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)+(0.0465P)²+1.5106P] 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         4285
_refine_ls_number_parameters     343
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0297
_refine_ls_wR_factor_ref         0.0851
_refine_ls_wR_factor_gt          0.0829
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_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
Zn1 Zn 0.27659(2) 0.436438(11) 0.70853(2) 0.02821(9) Uani 1 1 d . . .
C1 C 0.67421(18) 0.69080(10) 0.74676(17) 0.0285(4) Uani 1 1 d . . .
H1 H 0.6045 0.7142 0.7719 0.034 Uiso 1 1 calc R . .
C2 C 0.68001(18) 0.61788(10) 0.74748(17) 0.0279(4) Uani 1 1 d . . .
C3 C 0.78241(17) 0.58164(10) 0.71057(17) 0.0286(4) Uani 1 1 d . . .
H3 H 0.7848 0.5327 0.7113 0.034 Uiso 1 1 calc R . .
C4 C 0.88109(17) 0.62044(10) 0.67260(17) 0.0272(4) Uani 1 1 d . . .
C5 C 0.87971(18) 0.69365(10) 0.67063(17) 0.0283(4) Uani 1 1 d . . .
H5 H 0.9473 0.7189 0.6452 0.034 Uiso 1 1 calc R . .
C6 C 0.77483(18) 0.72805(10) 0.70763(17) 0.0281(4) Uani 1 1 d . . .
C7 C 0.51120(18) 0.52679(10) 0.72057(18) 0.0306(4) Uani 1 1 d . . .
H7 H 0.5330 0.5098 0.6510 0.037 Uiso 1 1 calc R . .
C8 C 0.4162(2) 0.54170(14) 0.8719(2) 0.0471(6) Uani 1 1 d . . .
H8 H 0.3587 0.5363 0.9261 0.057 Uiso 1 1 calc R . .
C9 C 0.5129(2) 0.58906(14) 0.8781(2) 0.0472(6) Uani 1 1 d . . .
H9 H 0.5347 0.6217 0.9364 0.057 Uiso 1 1 calc R . .
C10 C 1.04736(19) 0.52724(11) 0.69012(19) 0.0321(4) Uani 1 1 d . . .
H10 H 1.0226 0.5064 0.7559 0.038 Uiso 1 1 calc R . .
C11 C 1.1479(2) 0.54990(11) 0.54383(19) 0.0351(5) Uani 1 1 d . . .
H11 H 1.2067 0.5471 0.4902 0.042 Uiso 1 1 calc R . .
C12 C 1.0529(2) 0.59826(11) 0.54296(18) 0.0343(4) Uani 1 1 d . . .
H12 H 1.0341 0.6342 0.4897 0.041 Uiso 1 1 calc R . .
C13 C 0.6963(3) 0.84450(12) 0.7650(2) 0.0515(6) Uani 1 1 d . . .
H13 H 0.6490 0.8277 0.8218 0.062 Uiso 1 1 calc R . .
C14 C 0.7802(3) 0.91234(12) 0.6514(2) 0.0489(6) Uani 1 1 d . . .
H14 H 0.8023 0.9529 0.6136 0.059 Uiso 1 1 calc R . .
C15 C 0.8218(3) 0.84698(12) 0.6300(2) 0.0473(6) Uani 1 1 d . . .
H15 H 0.8765 0.8344 0.5762 0.057 Uiso 1 1 calc R . .
C16 C 0.4811(2) 0.29492(11) 0.53274(18) 0.0343(5) Uani 1 1 d . . .
C17 C 0.5867(2) 0.30104(12) 0.47230(19) 0.0382(5) Uani 1 1 d . . .
H17 H 0.6161 0.3451 0.4524 0.046 Uiso 1 1 calc R . .
C18 C 0.6478(2) 0.24019(12) 0.44193(18) 0.0361(5) Uani 1 1 d . . .
C19 C 0.6063(2) 0.17334(12) 0.46583(18) 0.0355(5) Uani 1 1 d . . .
C20 C 0.5021(2) 0.16782(12) 0.5274(2) 0.0406(5) Uani 1 1 d . . .
H20 H 0.4727 0.1236 0.5462 0.049 Uiso 1 1 calc R . .
C21 C 0.4405(2) 0.22819(12) 0.5616(2) 0.0396(5) Uani 1 1 d . . .
H21 H 0.3713 0.2237 0.6042 0.047 Uiso 1 1 calc R . .
C22 C 0.4146(2) 0.36103(12) 0.56697(19) 0.0375(5) Uani 1 1 d . . .
C23 C 0.6630(2) 0.10782(12) 0.4157(2) 0.0401(5) Uani 1 1 d . . .
N1 N 0.41554(15) 0.50256(9) 0.77322(15) 0.0308(4) Uani 1 1 d . . .
N2 N 0.57292(16) 0.57935(8) 0.78105(15) 0.0289(4) Uani 1 1 d . . .
N3 N 1.14439(15) 0.50555(9) 0.63604(15) 0.0316(4) Uani 1 1 d . . .
N4 N 0.98925(15) 0.58364(9) 0.63688(15) 0.0282(3) Uani 1 1 d . . .
N5 N 0.7012(2) 0.91071(10) 0.7362(2) 0.0573(6) Uani 1 1 d . . .
N6 N 0.76757(15) 0.80290(9) 0.70314(15) 0.0316(4) Uani 1 1 d . . .
N7 N 0.7664(2) 0.25042(11) 0.38733(19) 0.0479(5) Uani 1 1 d . . .
O1 O 0.32442(17) 0.35223(9) 0.62994(17) 0.0513(4) Uani 1 1 d . . .
O2 O 0.4486(2) 0.41836(9) 0.53379(16) 0.0574(5) Uani 1 1 d . . .
O3 O 0.6835(3) 0.05491(11) 0.4731(2) 0.0851(8) Uani 1 1 d . . .
O4 O 0.67928(18) 0.11545(9) 0.31236(15) 0.0512(4) Uani 1 1 d . . .
O5 O 0.86193(17) 0.21639(13) 0.4240(2) 0.0775(7) Uani 1 1 d . . .
O6 O 0.7654(2) 0.29415(11) 0.31053(18) 0.0652(5) Uani 1 1 d . . .
O7 O 0.0763(3) 0.27637(17) 0.6308(3) 0.1176(12) Uani 1 1 d . . .


_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
Zn1 O1 1.9398(16) . ?
Zn1 O4 1.9427(16) 4_566 ?
Zn1 N1 1.9966(17) . ?
Zn1 N3 2.0156(17) 1_455 ?
C1 C2 1.386(3) . ?
C1 C6 1.388(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.382(3) . ?
C2 N2 1.429(2) . ?
C3 C4 1.382(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.390(3) . ?
C4 N4 1.431(2) . ?
C5 C6 1.387(3) . ?
C5 H5 0.9300 . ?
C6 N6 1.424(3) . ?
C7 N1 1.317(2) . ?
C7 N2 1.343(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.346(3) . ?
C8 N1 1.373(3) . ?
C8 H8 0.9300 . ?
C9 N2 1.374(3) . ?
C9 H9 0.9300 . ?
C10 N3 1.322(3) . ?
C10 N4 1.346(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.350(3) . ?
C11 N3 1.373(3) . ?
C11 H11 0.9300 . ?
C12 N4 1.379(3) . ?
C12 H12 0.9300 . ?
C13 N5 1.304(3) . ?
C13 N6 1.353(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.348(3) . ?
C14 N5 1.365(3) . ?
C14 H14 0.9300 . ?
C15 N6 1.368(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.383(3) . ?
C16 C21 1.390(3) . ?
C16 C22 1.511(3) . ?
C17 C18 1.387(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.380(3) . ?
C18 N7 1.471(3) . ?
C19 C20 1.378(3) . ?
C19 C23 1.525(3) . ?
C20 C21 1.396(3) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 O2 1.223(3) . ?
C22 O1 1.273(3) . ?
C23 O3 1.213(3) . ?
C23 O4 1.251(3) . ?
N3 Zn1 2.0156(17) 1_655 ?
N7 O5 1.221(3) . ?
N7 O6 1.223(3) . ?
O4 Zn1 1.9428(16) 4_665 ?

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
O1 Zn1 O4 93.56(8) . 4_566 ?
O1 Zn1 N1 118.84(8) . . ?
O4 Zn1 N1 119.41(8) 4_566 . ?
O1 Zn1 N3 122.59(8) . 1_455 ?
O4 Zn1 N3 102.23(8) 4_566 1_455 ?
N1 Zn1 N3 100.30(8) . 1_455 ?
C2 C1 C6 118.49(17) . . ?
C2 C1 H1 120.8 . . ?
C6 C1 H1 120.8 . . ?
C3 C2 C1 122.03(17) . . ?
C3 C2 N2 119.29(17) . . ?
C1 C2 N2 118.58(17) . . ?
C4 C3 C2 117.89(18) . . ?
C4 C3 H3 121.1 . . ?
C2 C3 H3 121.1 . . ?
C3 C4 C5 122.14(18) . . ?
C3 C4 N4 118.48(17) . . ?
C5 C4 N4 119.36(17) . . ?
C6 C5 C4 118.21(17) . . ?
C6 C5 H5 120.9 . . ?
C4 C5 H5 120.9 . . ?
C5 C6 C1 121.23(18) . . ?
C5 C6 N6 119.93(17) . . ?
C1 C6 N6 118.81(17) . . ?
N1 C7 N2 110.78(18) . . ?
N1 C7 H7 124.6 . . ?
N2 C7 H7 124.6 . . ?
C9 C8 N1 109.60(19) . . ?
C9 C8 H8 125.2 . . ?
N1 C8 H8 125.2 . . ?
C8 C9 N2 106.1(2) . . ?
C8 C9 H9 126.9 . . ?
N2 C9 H9 126.9 . . ?
N3 C10 N4 110.72(18) . . ?
N3 C10 H10 124.6 . . ?
N4 C10 H10 124.6 . . ?
C12 C11 N3 109.53(18) . . ?
C12 C11 H11 125.2 . . ?
N3 C11 H11 125.2 . . ?
C11 C12 N4 106.24(18) . . ?
C11 C12 H12 126.9 . . ?
N4 C12 H12 126.9 . . ?
N5 C13 N6 112.5(2) . . ?
N5 C13 H13 123.7 . . ?
N6 C13 H13 123.7 . . ?
C15 C14 N5 110.5(2) . . ?
C15 C14 H14 124.7 . . ?
N5 C14 H14 124.7 . . ?
C14 C15 N6 106.3(2) . . ?
C14 C15 H15 126.9 . . ?
N6 C15 H15 126.9 . . ?
C17 C16 C21 119.00(19) . . ?
C17 C16 C22 119.0(2) . . ?
C21 C16 C22 122.01(19) . . ?
C16 C17 C18 118.7(2) . . ?
C16 C17 H17 120.7 . . ?
C18 C17 H17 120.7 . . ?
C19 C18 C17 123.3(2) . . ?
C19 C18 N7 120.6(2) . . ?
C17 C18 N7 115.9(2) . . ?
C20 C19 C18 117.5(2) . . ?
C20 C19 C23 120.4(2) . . ?
C18 C19 C23 121.80(19) . . ?
C19 C20 C21 120.4(2) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C16 C21 C20 121.0(2) . . ?
C16 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
O2 C22 O1 124.3(2) . . ?
O2 C22 C16 119.7(2) . . ?
O1 C22 C16 116.0(2) . . ?
O3 C23 O4 126.6(2) . . ?
O3 C23 C19 120.9(2) . . ?
O4 C23 C19 112.4(2) . . ?
C7 N1 C8 106.08(17) . . ?
C7 N1 Zn1 126.73(15) . . ?
C8 N1 Zn1 126.16(14) . . ?
C7 N2 C9 107.42(17) . . ?
C7 N2 C2 125.20(17) . . ?
C9 N2 C2 127.38(18) . . ?
C10 N3 C11 106.24(17) . . ?
C10 N3 Zn1 121.67(15) . 1_655 ?
C11 N3 Zn1 130.47(14) . 1_655 ?
C10 N4 C12 107.27(17) . . ?
C10 N4 C4 125.43(17) . . ?
C12 N4 C4 127.30(17) . . ?
C13 N5 C14 104.8(2) . . ?
C13 N6 C15 105.86(19) . . ?
C13 N6 C6 126.38(18) . . ?
C15 N6 C6 127.57(18) . . ?
O5 N7 O6 123.6(2) . . ?
O5 N7 C18 118.0(2) . . ?
O6 N7 C18 118.4(2) . . ?
C22 O1 Zn1 114.60(15) . . ?
C23 O4 Zn1 133.50(16) . 4_665 ?

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
C6 C1 C2 C3 0.0(3) . . . . ?
C6 C1 C2 N2 -176.22(18) . . . . ?
C1 C2 C3 C4 0.2(3) . . . . ?
N2 C2 C3 C4 176.44(18) . . . . ?
C2 C3 C4 C5 0.0(3) . . . . ?
C2 C3 C4 N4 178.45(18) . . . . ?
C3 C4 C5 C6 -0.4(3) . . . . ?
N4 C4 C5 C6 -178.87(17) . . . . ?
C4 C5 C6 C1 0.6(3) . . . . ?
C4 C5 C6 N6 -177.79(18) . . . . ?
C2 C1 C6 C5 -0.4(3) . . . . ?
C2 C1 C6 N6 178.00(18) . . . . ?
N1 C8 C9 N2 0.3(3) . . . . ?
N3 C11 C12 N4 0.1(2) . . . . ?
N5 C14 C15 N6 0.1(3) . . . . ?
C21 C16 C17 C18 0.4(3) . . . . ?
C22 C16 C17 C18 179.5(2) . . . . ?
C16 C17 C18 C19 2.1(3) . . . . ?
C16 C17 C18 N7 -174.54(19) . . . . ?
C17 C18 C19 C20 -2.9(3) . . . . ?
N7 C18 C19 C20 173.6(2) . . . . ?
C17 C18 C19 C23 170.6(2) . . . . ?
N7 C18 C19 C23 -12.9(3) . . . . ?
C18 C19 C20 C21 1.2(3) . . . . ?
C23 C19 C20 C21 -172.4(2) . . . . ?
C17 C16 C21 C20 -2.0(3) . . . . ?
C22 C16 C21 C20 178.9(2) . . . . ?
C19 C20 C21 C16 1.2(4) . . . . ?
C17 C16 C22 O2 5.4(3) . . . . ?
C21 C16 C22 O2 -175.5(2) . . . . ?
C17 C16 C22 O1 -174.8(2) . . . . ?
C21 C16 C22 O1 4.3(3) . . . . ?
C20 C19 C23 O3 -45.9(4) . . . . ?
C18 C19 C23 O3 140.7(3) . . . . ?
C20 C19 C23 O4 131.5(2) . . . . ?
C18 C19 C23 O4 -41.8(3) . . . . ?
N2 C7 N1 C8 0.1(2) . . . . ?
N2 C7 N1 Zn1 169.00(13) . . . . ?
C9 C8 N1 C7 -0.3(3) . . . . ?
C9 C8 N1 Zn1 -169.24(18) . . . . ?
O1 Zn1 N1 C7 47.5(2) . . . . ?
O4 Zn1 N1 C7 160.53(16) 4_566 . . . ?
N3 Zn1 N1 C7 -89.01(18) 1_455 . . . ?
O1 Zn1 N1 C8 -145.8(2) . . . . ?
O4 Zn1 N1 C8 -32.8(2) 4_566 . . . ?
N3 Zn1 N1 C8 77.7(2) 1_455 . . . ?
N1 C7 N2 C9 0.1(2) . . . . ?
N1 C7 N2 C2 -179.08(18) . . . . ?
C8 C9 N2 C7 -0.2(3) . . . . ?
C8 C9 N2 C2 178.9(2) . . . . ?
C3 C2 N2 C7 -47.9(3) . . . . ?
C1 C2 N2 C7 128.4(2) . . . . ?
C3 C2 N2 C9 133.1(2) . . . . ?
C1 C2 N2 C9 -50.6(3) . . . . ?
N4 C10 N3 C11 -0.3(2) . . . . ?
N4 C10 N3 Zn1 166.62(13) . . . 1_655 ?
C12 C11 N3 C10 0.1(2) . . . . ?
C12 C11 N3 Zn1 -165.25(15) . . . 1_655 ?
N3 C10 N4 C12 0.4(2) . . . . ?
N3 C10 N4 C4 -179.90(18) . . . . ?
C11 C12 N4 C10 -0.3(2) . . . . ?
C11 C12 N4 C4 179.99(19) . . . . ?
C3 C4 N4 C10 -41.2(3) . . . . ?
C5 C4 N4 C10 137.3(2) . . . . ?
C3 C4 N4 C12 138.4(2) . . . . ?
C5 C4 N4 C12 -43.0(3) . . . . ?
N6 C13 N5 C14 -0.2(4) . . . . ?
C15 C14 N5 C13 0.1(3) . . . . ?
N5 C13 N6 C15 0.2(3) . . . . ?
N5 C13 N6 C6 -175.0(2) . . . . ?
C14 C15 N6 C13 -0.2(3) . . . . ?
C14 C15 N6 C6 175.0(2) . . . . ?
C5 C6 N6 C13 -158.8(2) . . . . ?
C1 C6 N6 C13 22.7(3) . . . . ?
C5 C6 N6 C15 26.9(3) . . . . ?
C1 C6 N6 C15 -151.5(2) . . . . ?
C19 C18 N7 O5 -45.2(3) . . . . ?
C17 C18 N7 O5 131.5(3) . . . . ?
C19 C18 N7 O6 137.2(2) . . . . ?
C17 C18 N7 O6 -46.1(3) . . . . ?
O2 C22 O1 Zn1 -17.5(3) . . . . ?
C16 C22 O1 Zn1 162.72(15) . . . . ?
O4 Zn1 O1 C22 -165.91(18) 4_566 . . . ?
N1 Zn1 O1 C22 -39.3(2) . . . . ?
N3 Zn1 O1 C22 87.12(18) 1_455 . . . ?
O3 C23 O4 Zn1 -17.7(4) . . . 4_665 ?
C19 C23 O4 Zn1 165.02(16) . . . 4_665 ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.421
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.052


#====END

_database_code_depnum_ccdc_archive 'CCDC 993385'
