# Electronic Supplementary Material (ESI) for CrystEngComm
# This journal is © The Royal Society of Chemistry 2011


data_global
_journal_name_full               CrystEngComm
_journal_coden_cambridge         1350
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
loop_
_publ_author_name
'Kou-Lin Zhang'
'Chuan-Tao Hou'
'Jing-Jing Song'
'Ye Deng'
;
Guo-Wang Diao
;
'Seik Weng Ng'
'Liang Li'
_publ_contact_author_name        'Kou-Lin Zhang'
_publ_contact_author_email       koulinzhang2002@yahoo.com

data_hct9
_database_code_depnum_ccdc_archive 'CCDC 785598'
#TrackingRef '- revised CIF 1.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H23 I N6 O8 Zn'
_chemical_formula_weight         619.67

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'
I I -0.4742 1.8119 '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   P21/c

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                   7.8550(13)
_cell_length_b                   17.546(3)
_cell_length_c                   18.586(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 111.626(6)
_cell_angle_gamma                90.00
_cell_volume                     2381.3(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4460
_cell_measurement_theta_min      2.321
_cell_measurement_theta_max      23.899

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.728
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1232
_exptl_absorpt_coefficient_mu    2.380
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.495
_exptl_absorpt_correction_T_max  0.652
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEXII area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_detector_area_resol_mean 8.3
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            20547
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_sigmaI/netI    0.0390
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.65
_diffrn_reflns_theta_max         27.61
_reflns_number_total             5493
_reflns_number_gt                3828
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Diamond (CRYSTAL IMPACT, 2001)'
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0785P)^2^+0.5338P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    CONSTR
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5493
_refine_ls_number_parameters     289
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0445
_refine_ls_wR_factor_ref         0.1465
_refine_ls_wR_factor_gt          0.1264
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.079
_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
C1 C 1.2127(6) 0.7496(2) -0.1347(2) 0.0449(9) Uani 1 1 d . . .
C2 C 1.3364(6) 0.8383(2) 0.1381(2) 0.0452(9) Uani 1 1 d . . .
C3 C 1.3864(6) 0.8362(2) 0.0667(2) 0.0415(9) Uani 1 1 d . . .
C4 C 1.5381(6) 0.8762(2) 0.0662(2) 0.0462(10) Uani 1 1 d . . .
H4 H 1.6066 0.9056 0.1086 0.055 Uiso 1 1 calc R . .
C5 C 1.5868(6) 0.8719(3) 0.0016(2) 0.0470(10) Uani 1 1 d . . .
C6 C 1.4857(6) 0.8289(2) -0.0620(2) 0.0449(9) Uani 1 1 d . . .
H6 H 1.5222 0.8252 -0.1042 0.054 Uiso 1 1 calc R . .
C7 C 1.3293(5) 0.7911(2) -0.0630(2) 0.0406(9) Uani 1 1 d . . .
C8 C 1.2805(5) 0.7948(2) 0.0016(2) 0.0403(9) Uani 1 1 d . . .
H8 H 1.1763 0.7695 0.0013 0.048 Uiso 1 1 calc R . .
C9 C 0.8124(6) 0.7147(2) 0.1009(3) 0.0516(10) Uani 1 1 d . . .
H9 H 0.8634 0.7243 0.0639 0.062 Uiso 1 1 calc R . .
C10 C 0.7695(6) 0.7162(3) 0.2053(3) 0.0581(12) Uani 1 1 d . . .
H10 H 0.7772 0.7260 0.2556 0.070 Uiso 1 1 calc R . .
C11 C 0.5105(9) 0.6184(4) 0.1654(3) 0.0876(19) Uani 1 1 d . . .
H11A H 0.3911 0.6298 0.1266 0.105 Uiso 1 1 calc R . .
H11B H 0.5417 0.5664 0.1573 0.105 Uiso 1 1 calc R . .
C12 C 0.5021(9) 0.6251(4) 0.2421(4) 0.0773(16) Uani 1 1 d . . .
H12A H 0.4596 0.6757 0.2481 0.093 Uiso 1 1 calc R . .
H12B H 0.6243 0.6189 0.2808 0.093 Uiso 1 1 calc R . .
C13 C 0.3724(7) 0.5647(3) 0.2568(3) 0.0644(13) Uani 1 1 d . . .
H13A H 0.4269 0.5147 0.2593 0.077 Uiso 1 1 calc R . .
H13B H 0.3647 0.5749 0.3068 0.077 Uiso 1 1 calc R . .
C14 C 0.1816(8) 0.5630(3) 0.1966(4) 0.0782(17) Uani 1 1 d . . .
H14A H 0.1316 0.6142 0.1871 0.094 Uiso 1 1 calc R . .
H14B H 0.1837 0.5426 0.1484 0.094 Uiso 1 1 calc R . .
C15 C 0.0529(8) 0.4392(3) 0.2230(3) 0.0615(12) Uani 1 1 d . . .
H15 H 0.1098 0.4072 0.1988 0.074 Uiso 1 1 calc R . .
C16 C -0.1014(7) 0.4820(3) 0.2849(3) 0.0619(13) Uani 1 1 d . . .
H16 H -0.1774 0.4842 0.3132 0.074 Uiso 1 1 calc R . .
I1 I 1.81571(5) 0.93167(3) -0.00151(2) 0.08788(19) Uani 1 1 d . . .
N1 N 0.8796(5) 0.7460(2) 0.17285(19) 0.0454(8) Uani 1 1 d . . .
N2 N 0.6714(6) 0.6703(2) 0.0877(2) 0.0627(10) Uani 1 1 d . . .
N3 N 0.6478(5) 0.6709(2) 0.1559(2) 0.0612(10) Uani 1 1 d . . .
N4 N 0.0663(6) 0.5141(2) 0.2255(3) 0.0639(11) Uani 1 1 d . . .
N5 N -0.0304(7) 0.5429(2) 0.2655(3) 0.0761(13) Uani 1 1 d . . .
N6 N -0.0539(5) 0.4161(2) 0.2600(2) 0.0470(8) Uani 1 1 d . . .
O1 O 1.2783(4) 0.74447(18) -0.18816(15) 0.0516(7) Uani 1 1 d . . .
O2 O 1.0641(5) 0.7225(2) -0.14076(17) 0.0642(9) Uani 1 1 d . . .
O3 O 1.1984(4) 0.79961(19) 0.13475(16) 0.0559(8) Uani 1 1 d . . .
O4 O 1.4283(5) 0.8781(2) 0.19357(19) 0.0748(11) Uani 1 1 d . . .
O1W O 0.5814(6) 0.9070(3) 0.3515(2) 0.0958(13) Uani 1 1 d D . .
H1WA H 0.5665 0.9073 0.3951 0.144 Uiso 1 1 d RD . .
H1WB H 0.5479 0.8626 0.3301 0.144 Uiso 1 1 d RD . .
O2W O 0.4285(8) 0.5706(3) 0.9658(3) 0.1056(16) Uani 1 1 d D . .
H2WA H 0.4929 0.6027 0.9994 0.158 Uiso 1 1 d RD . .
H2WB H 0.3240 0.5664 0.9688 0.158 Uiso 1 1 d RD . .
O3W O 0.8569(10) 0.6875(5) 0.9422(4) 0.196(4) Uani 1 1 d D . .
H3WB H 0.8015 0.7285 0.9221 0.294 Uiso 1 1 d RD . .
H3WA H 0.8044 0.6493 0.9115 0.294 Uiso 1 1 d RD . .
O4W O 0.0951(12) 0.5626(5) 0.9938(5) 0.192(4) Uani 1 1 d D . .
H4WA H 0.0738 0.5280 0.9597 0.287 Uiso 1 1 d RD . .
H4WB H 0.0178 0.5981 0.9794 0.287 Uiso 1 1 d RD . .
Zn1 Zn 1.11216(6) 0.80837(3) 0.22049(2) 0.04014(15) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.044(2) 0.058(2) 0.035(2) 0.0002(17) 0.0178(18) -0.0056(19)
C2 0.049(2) 0.056(2) 0.033(2) 0.0016(17) 0.0182(18) 0.002(2)
C3 0.041(2) 0.050(2) 0.035(2) -0.0010(16) 0.0166(17) -0.0046(18)
C4 0.046(2) 0.054(2) 0.037(2) -0.0022(17) 0.0133(18) -0.0074(19)
C5 0.038(2) 0.060(3) 0.042(2) 0.0045(18) 0.0143(18) -0.0125(19)
C6 0.042(2) 0.065(3) 0.032(2) 0.0029(17) 0.0181(17) -0.0051(19)
C7 0.041(2) 0.053(2) 0.0290(19) -0.0008(15) 0.0146(16) -0.0037(17)
C8 0.037(2) 0.052(2) 0.036(2) -0.0011(16) 0.0180(17) -0.0065(17)
C9 0.050(3) 0.053(2) 0.054(3) 0.002(2) 0.021(2) -0.006(2)
C10 0.048(3) 0.083(3) 0.047(3) 0.007(2) 0.022(2) -0.007(2)
C11 0.074(4) 0.114(5) 0.075(4) -0.002(3) 0.027(3) -0.038(4)
C12 0.071(4) 0.094(4) 0.076(4) 0.001(3) 0.038(3) -0.018(3)
C13 0.071(3) 0.066(3) 0.069(3) 0.003(2) 0.040(3) -0.012(2)
C14 0.068(4) 0.085(4) 0.092(4) 0.035(3) 0.041(3) -0.001(3)
C15 0.072(3) 0.061(3) 0.069(3) 0.001(2) 0.046(3) -0.004(2)
C16 0.064(3) 0.051(3) 0.089(4) 0.012(2) 0.050(3) 0.008(2)
I1 0.0647(3) 0.1259(4) 0.0735(3) 0.0050(2) 0.0261(2) -0.0476(2)
N1 0.0413(19) 0.056(2) 0.0413(18) 0.0067(15) 0.0185(15) -0.0029(16)
N2 0.061(3) 0.071(3) 0.052(2) -0.0013(19) 0.016(2) -0.013(2)
N3 0.047(2) 0.074(3) 0.062(3) 0.010(2) 0.019(2) -0.017(2)
N4 0.057(2) 0.062(3) 0.085(3) 0.018(2) 0.040(2) 0.001(2)
N5 0.083(3) 0.051(2) 0.120(4) 0.013(2) 0.068(3) 0.007(2)
N6 0.047(2) 0.053(2) 0.047(2) 0.0030(15) 0.0241(17) -0.0013(16)
O1 0.0557(18) 0.072(2) 0.0328(14) -0.0096(13) 0.0232(13) -0.0120(15)
O2 0.059(2) 0.095(2) 0.0455(17) -0.0223(16) 0.0271(16) -0.0309(18)
O3 0.0567(19) 0.083(2) 0.0373(16) -0.0070(14) 0.0286(14) -0.0152(16)
O4 0.087(3) 0.102(3) 0.0449(18) -0.0277(18) 0.0346(18) -0.031(2)
O1W 0.105(3) 0.112(3) 0.060(2) -0.006(2) 0.018(2) -0.022(3)
O2W 0.112(4) 0.114(4) 0.087(3) -0.018(2) 0.032(3) -0.039(3)
O3W 0.163(6) 0.341(11) 0.118(5) -0.099(6) 0.091(5) -0.137(7)
O4W 0.142(6) 0.262(10) 0.172(7) 0.016(6) 0.060(6) -0.039(6)
Zn1 0.0416(3) 0.0493(3) 0.0342(3) 0.00190(18) 0.0194(2) 0.00115(19)

_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
C1 O2 1.226(5) . ?
C1 O1 1.281(5) . ?
C1 C7 1.498(5) . ?
C2 O4 1.234(5) . ?
C2 O3 1.261(5) . ?
C2 C3 1.517(5) . ?
C3 C4 1.387(6) . ?
C3 C8 1.394(5) . ?
C4 C5 1.389(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.381(6) . ?
C5 I1 2.100(4) . ?
C6 C7 1.390(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.389(5) . ?
C8 H8 0.9300 . ?
C9 N2 1.301(6) . ?
C9 N1 1.359(6) . ?
C9 H9 0.9300 . ?
C10 N3 1.320(6) . ?
C10 N1 1.330(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.457(8) . ?
C11 N3 1.477(6) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.561(7) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.504(8) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 N4 1.484(6) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 N4 1.318(6) . ?
C15 N6 1.329(6) . ?
C15 H15 0.9300 . ?
C16 N5 1.316(6) . ?
C16 N6 1.350(6) . ?
C16 H16 0.9300 . ?
N1 Zn1 2.031(3) . ?
N2 N3 1.349(6) . ?
N4 N5 1.342(6) . ?
N6 Zn1 2.008(3) 2_645 ?
O1 Zn1 1.952(3) 4_575 ?
O3 Zn1 1.954(3) . ?
O1W H1WA 0.8592 . ?
O1W H1WB 0.8694 . ?
O2W H2WA 0.8542 . ?
O2W H2WB 0.8453 . ?
O3W H3WB 0.8528 . ?
O3W H3WA 0.8777 . ?
O4W H4WA 0.8470 . ?
O4W H4WB 0.8420 . ?
Zn1 O1 1.952(3) 4_576 ?
Zn1 N6 2.008(3) 2_655 ?

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 C1 O1 122.9(4) . . ?
O2 C1 C7 121.3(3) . . ?
O1 C1 C7 115.8(4) . . ?
O4 C2 O3 125.0(4) . . ?
O4 C2 C3 118.9(4) . . ?
O3 C2 C3 116.0(4) . . ?
C4 C3 C8 119.8(4) . . ?
C4 C3 C2 119.6(4) . . ?
C8 C3 C2 120.6(4) . . ?
C3 C4 C5 119.3(4) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C6 C5 C4 121.0(4) . . ?
C6 C5 I1 118.5(3) . . ?
C4 C5 I1 120.5(3) . . ?
C5 C6 C7 119.9(4) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C8 C7 C6 119.4(4) . . ?
C8 C7 C1 121.2(4) . . ?
C6 C7 C1 119.4(3) . . ?
C7 C8 C3 120.5(4) . . ?
C7 C8 H8 119.7 . . ?
C3 C8 H8 119.7 . . ?
N2 C9 N1 115.0(4) . . ?
N2 C9 H9 122.5 . . ?
N1 C9 H9 122.5 . . ?
N3 C10 N1 110.3(4) . . ?
N3 C10 H10 124.9 . . ?
N1 C10 H10 124.9 . . ?
C12 C11 N3 111.4(5) . . ?
C12 C11 H11A 109.4 . . ?
N3 C11 H11A 109.4 . . ?
C12 C11 H11B 109.4 . . ?
N3 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
C11 C12 C13 112.6(5) . . ?
C11 C12 H12A 109.1 . . ?
C13 C12 H12A 109.1 . . ?
C11 C12 H12B 109.1 . . ?
C13 C12 H12B 109.1 . . ?
H12A C12 H12B 107.8 . . ?
C14 C13 C12 114.9(4) . . ?
C14 C13 H13A 108.6 . . ?
C12 C13 H13A 108.6 . . ?
C14 C13 H13B 108.6 . . ?
C12 C13 H13B 108.6 . . ?
H13A C13 H13B 107.5 . . ?
N4 C14 C13 108.5(4) . . ?
N4 C14 H14A 110.0 . . ?
C13 C14 H14A 110.0 . . ?
N4 C14 H14B 110.0 . . ?
C13 C14 H14B 110.0 . . ?
H14A C14 H14B 108.4 . . ?
N4 C15 N6 110.1(4) . . ?
N4 C15 H15 125.0 . . ?
N6 C15 H15 125.0 . . ?
N5 C16 N6 113.8(4) . . ?
N5 C16 H16 123.1 . . ?
N6 C16 H16 123.1 . . ?
C10 N1 C9 101.9(4) . . ?
C10 N1 Zn1 130.1(3) . . ?
C9 N1 Zn1 127.4(3) . . ?
C9 N2 N3 102.7(4) . . ?
C10 N3 N2 110.1(4) . . ?
C10 N3 C11 131.8(4) . . ?
N2 N3 C11 117.8(4) . . ?
C15 N4 N5 110.0(4) . . ?
C15 N4 C14 127.9(5) . . ?
N5 N4 C14 121.9(4) . . ?
C16 N5 N4 103.2(4) . . ?
C15 N6 C16 102.9(4) . . ?
C15 N6 Zn1 127.6(3) . 2_645 ?
C16 N6 Zn1 129.4(3) . 2_645 ?
C1 O1 Zn1 112.2(3) . 4_575 ?
C2 O3 Zn1 117.9(3) . . ?
H1WA O1W H1WB 108.3 . . ?
H2WA O2W H2WB 109.8 . . ?
H3WB O3W H3WA 108.5 . . ?
H4WA O4W H4WB 111.8 . . ?
O1 Zn1 O3 110.51(13) 4_576 . ?
O1 Zn1 N6 114.42(14) 4_576 2_655 ?
O3 Zn1 N6 113.08(14) . 2_655 ?
O1 Zn1 N1 109.18(13) 4_576 . ?
O3 Zn1 N1 97.37(13) . . ?
N6 Zn1 N1 110.94(15) 2_655 . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        27.61
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.938
_refine_diff_density_min         -1.248
_refine_diff_density_rms         0.143


# Attachment '- revised CIF 2.cif'

data_hct26
_database_code_depnum_ccdc_archive 'CCDC 785600'
#TrackingRef '- revised CIF 2.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H15 I N6 O4 Zn'
_chemical_formula_weight         547.61

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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/C

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                   8.5844(9)
_cell_length_b                   22.107(2)
_cell_length_c                   10.2952(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.3130(10)
_cell_angle_gamma                90.00
_cell_volume                     1908.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    8118
_cell_measurement_theta_min      2.192
_cell_measurement_theta_max      27.558

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.905
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1072
_exptl_absorpt_coefficient_mu    2.940
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.433
_exptl_absorpt_correction_T_max  0.607
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEXII area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_detector_area_resol_mean 8.3
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16446
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_sigmaI/netI    0.0346
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.84
_diffrn_reflns_theta_max         27.49
_reflns_number_total             4369
_reflns_number_gt                3605
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Diamond (CRYSTAL IMPACT, 2001)'
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0353P)^2^+1.7717P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4369
_refine_ls_number_parameters     253
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0313
_refine_ls_wR_factor_ref         0.0850
_refine_ls_wR_factor_gt          0.0791
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_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
C1 C 0.6222(3) -0.04756(12) 0.8838(3) 0.0237(6) Uani 1 1 d . . .
C2 C 0.6993(4) -0.05857(13) 0.4147(3) 0.0268(6) Uani 1 1 d . . .
C3 C 0.6891(3) -0.09012(12) 0.5430(3) 0.0244(6) Uani 1 1 d . . .
C4 C 0.6602(3) -0.05665(13) 0.6500(3) 0.0235(6) Uani 1 1 d . . .
H4 H 0.6462 -0.0150 0.6418 0.028 Uiso 1 1 calc R . .
C5 C 0.6522(3) -0.08485(12) 0.7688(3) 0.0234(6) Uani 1 1 d . . .
C6 C 0.6736(4) -0.14749(13) 0.7809(3) 0.0296(6) Uani 1 1 d . . .
H6 H 0.6711 -0.1668 0.8607 0.036 Uiso 1 1 calc R . .
C7 C 0.6983(4) -0.18041(13) 0.6732(3) 0.0312(7) Uani 1 1 d . . .
C8 C 0.7061(4) -0.15272(13) 0.5546(3) 0.0285(6) Uani 1 1 d . . .
H8 H 0.7226 -0.1757 0.4830 0.034 Uiso 1 1 calc R . .
C9 C -0.0056(4) 0.09367(17) 0.8762(3) 0.0429(8) Uani 1 1 d . . .
H9 H 0.0431 0.0993 0.9651 0.051 Uiso 1 1 calc R . .
C10 C -0.0461(4) 0.06324(14) 0.6807(3) 0.0349(7) Uani 1 1 d . . .
H10 H -0.0373 0.0441 0.6021 0.042 Uiso 1 1 calc R . .
C11 C -0.3027(4) 0.11856(14) 0.5922(3) 0.0354(7) Uani 1 1 d . . .
H11A H -0.3925 0.1254 0.6338 0.043 Uiso 1 1 calc R . .
H11B H -0.3317 0.0865 0.5272 0.043 Uiso 1 1 calc R . .
C12 C -0.2692(4) 0.17626(14) 0.5216(3) 0.0382(7) Uani 1 1 d . . .
H12A H -0.1688 0.1715 0.4938 0.046 Uiso 1 1 calc R . .
H12B H -0.3522 0.1813 0.4421 0.046 Uiso 1 1 calc R . .
C13 C -0.2609(5) 0.23337(14) 0.6049(4) 0.0399(8) Uani 1 1 d . . .
H13A H -0.3624 0.2400 0.6296 0.048 Uiso 1 1 calc R . .
H13B H -0.1797 0.2288 0.6857 0.048 Uiso 1 1 calc R . .
C14 C -0.2218(5) 0.28674(14) 0.5275(4) 0.0447(9) Uani 1 1 d . . .
H14A H -0.1201 0.2797 0.5033 0.054 Uiso 1 1 calc R . .
H14B H -0.3022 0.2903 0.4459 0.054 Uiso 1 1 calc R . .
C15 C -0.2923(4) 0.39482(13) 0.5668(3) 0.0306(6) Uani 1 1 d . . .
H15 H -0.3710 0.4003 0.4903 0.037 Uiso 1 1 calc R . .
C16 C -0.1278(5) 0.40753(15) 0.7466(4) 0.0475(9) Uani 1 1 d . . .
H16 H -0.0701 0.4263 0.8226 0.057 Uiso 1 1 calc R . .
I1 I 0.71775(4) -0.275208(10) 0.68964(2) 0.05698(11) Uani 1 1 d . . .
N1 N 0.0582(3) 0.05818(12) 0.7945(3) 0.0333(6) Uani 1 1 d . . .
N2 N -0.1408(4) 0.11954(14) 0.8215(3) 0.0442(7) Uani 1 1 d . . .
N3 N -0.1649(3) 0.09915(11) 0.6937(3) 0.0306(5) Uani 1 1 d . . .
N4 N -0.2136(3) 0.34388(11) 0.6010(3) 0.0357(6) Uani 1 1 d . . .
N5 N -0.1047(4) 0.35108(14) 0.7175(3) 0.0527(8) Uani 1 1 d . . .
N6 N -0.2425(3) 0.43669(11) 0.6573(3) 0.0305(5) Uani 1 1 d . . .
O1 O 0.5601(3) 0.00364(9) 0.8598(2) 0.0309(5) Uani 1 1 d . . .
O2 O 0.6639(3) -0.07140(9) 0.99794(18) 0.0297(5) Uani 1 1 d . . .
O3 O 0.7506(3) -0.00590(10) 0.4195(2) 0.0429(6) Uani 1 1 d . . .
O4 O 0.6561(3) -0.08758(9) 0.30712(19) 0.0316(5) Uani 1 1 d . . .
Zn1 Zn 0.30650(4) 0.025915(14) 0.83044(3) 0.02429(10) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0250(14) 0.0254(14) 0.0221(13) -0.0007(10) 0.0082(11) 0.0004(11)
C2 0.0321(16) 0.0275(14) 0.0230(14) 0.0045(11) 0.0112(12) 0.0070(12)
C3 0.0311(15) 0.0243(13) 0.0175(12) 0.0007(10) 0.0047(11) 0.0008(11)
C4 0.0287(15) 0.0212(13) 0.0206(13) 0.0005(10) 0.0052(11) 0.0009(11)
C5 0.0276(14) 0.0238(13) 0.0179(12) -0.0007(10) 0.0031(11) 0.0014(11)
C6 0.0442(18) 0.0255(14) 0.0199(13) 0.0028(11) 0.0085(12) 0.0025(13)
C7 0.0529(19) 0.0194(14) 0.0213(14) 0.0019(10) 0.0079(13) 0.0058(12)
C8 0.0457(18) 0.0238(14) 0.0173(13) -0.0022(10) 0.0095(12) 0.0055(12)
C9 0.047(2) 0.055(2) 0.0280(16) -0.0030(15) 0.0108(15) 0.0139(17)
C10 0.0387(18) 0.0332(16) 0.0321(16) -0.0060(13) 0.0063(13) 0.0047(13)
C11 0.0313(17) 0.0264(15) 0.0451(19) -0.0020(13) 0.0002(14) -0.0009(12)
C12 0.048(2) 0.0268(16) 0.0380(17) 0.0004(13) 0.0044(15) 0.0025(14)
C13 0.056(2) 0.0258(16) 0.0408(19) 0.0013(13) 0.0165(16) 0.0015(14)
C14 0.073(3) 0.0239(15) 0.0408(19) -0.0017(14) 0.0200(18) 0.0044(16)
C15 0.0389(17) 0.0241(14) 0.0303(15) 0.0016(12) 0.0107(13) 0.0033(12)
C16 0.058(2) 0.0315(17) 0.045(2) -0.0004(15) -0.0069(17) 0.0044(16)
I1 0.1120(3) 0.02146(12) 0.03825(15) 0.00339(8) 0.01785(14) 0.01122(12)
N1 0.0337(14) 0.0351(14) 0.0316(14) -0.0010(11) 0.0080(11) 0.0063(11)
N2 0.0452(17) 0.0510(18) 0.0372(16) -0.0057(13) 0.0106(13) 0.0136(14)
N3 0.0318(14) 0.0243(12) 0.0352(14) -0.0008(10) 0.0065(11) 0.0012(10)
N4 0.0515(17) 0.0214(12) 0.0351(14) 0.0022(10) 0.0116(12) 0.0031(11)
N5 0.065(2) 0.0327(15) 0.0515(19) 0.0006(14) -0.0068(16) 0.0139(15)
N6 0.0397(14) 0.0226(12) 0.0303(13) -0.0001(10) 0.0097(11) -0.0003(10)
O1 0.0388(12) 0.0268(10) 0.0286(11) -0.0017(8) 0.0109(9) 0.0063(9)
O2 0.0430(12) 0.0330(11) 0.0140(9) -0.0021(8) 0.0080(8) 0.0078(9)
O3 0.0703(17) 0.0265(11) 0.0376(13) 0.0035(9) 0.0240(12) -0.0054(11)
O4 0.0454(13) 0.0338(11) 0.0162(9) 0.0044(8) 0.0078(9) 0.0013(9)
Zn1 0.0369(2) 0.01984(17) 0.01707(16) 0.00136(11) 0.00777(13) 0.00136(13)

_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
C1 O1 1.253(3) . ?
C1 O2 1.268(3) . ?
C1 C5 1.509(4) . ?
C2 O3 1.242(4) . ?
C2 O4 1.265(3) . ?
C2 C3 1.512(4) . ?
C3 C4 1.393(4) . ?
C3 C8 1.394(4) . ?
C4 C5 1.388(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.399(4) . ?
C6 C7 1.380(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.380(4) . ?
C7 I1 2.106(3) . ?
C8 H8 0.9300 . ?
C9 N2 1.309(4) . ?
C9 N1 1.349(4) . ?
C9 H9 0.9300 . ?
C10 N1 1.319(4) . ?
C10 N3 1.321(4) . ?
C10 H10 0.9300 . ?
C11 N3 1.465(4) . ?
C11 C12 1.526(4) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.519(4) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.501(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 N4 1.467(4) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 N6 1.318(4) . ?
C15 N4 1.322(4) . ?
C15 H15 0.9300 . ?
C16 N5 1.308(5) . ?
C16 N6 1.357(4) . ?
C16 H16 0.9300 . ?
N1 Zn1 2.202(3) . ?
N2 N3 1.365(4) . ?
N4 N5 1.364(4) . ?
N6 Zn1 2.059(2) 2_556 ?
O1 Zn1 2.189(2) . ?
O2 Zn1 2.0015(19) 3_657 ?
O4 Zn1 2.040(2) 3_656 ?
Zn1 O2 2.0015(19) 3_657 ?
Zn1 O4 2.040(2) 3_656 ?
Zn1 N6 2.059(2) 2_546 ?

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 C1 O2 125.6(3) . . ?
O1 C1 C5 118.4(2) . . ?
O2 C1 C5 116.0(2) . . ?
O3 C2 O4 123.0(3) . . ?
O3 C2 C3 118.9(3) . . ?
O4 C2 C3 118.0(3) . . ?
C4 C3 C8 119.5(2) . . ?
C4 C3 C2 119.9(2) . . ?
C8 C3 C2 120.5(2) . . ?
C5 C4 C3 120.6(3) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 C6 119.5(2) . . ?
C4 C5 C1 119.7(2) . . ?
C6 C5 C1 120.8(2) . . ?
C7 C6 C5 119.4(3) . . ?
C7 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
C6 C7 C8 121.4(3) . . ?
C6 C7 I1 118.9(2) . . ?
C8 C7 I1 119.6(2) . . ?
C7 C8 C3 119.5(3) . . ?
C7 C8 H8 120.3 . . ?
C3 C8 H8 120.3 . . ?
N2 C9 N1 115.3(3) . . ?
N2 C9 H9 122.4 . . ?
N1 C9 H9 122.4 . . ?
N1 C10 N3 110.7(3) . . ?
N1 C10 H10 124.6 . . ?
N3 C10 H10 124.6 . . ?
N3 C11 C12 112.3(3) . . ?
N3 C11 H11A 109.1 . . ?
C12 C11 H11A 109.1 . . ?
N3 C11 H11B 109.1 . . ?
C12 C11 H11B 109.1 . . ?
H11A C11 H11B 107.9 . . ?
C13 C12 C11 114.6(3) . . ?
C13 C12 H12A 108.6 . . ?
C11 C12 H12A 108.6 . . ?
C13 C12 H12B 108.6 . . ?
C11 C12 H12B 108.6 . . ?
H12A C12 H12B 107.6 . . ?
C14 C13 C12 110.0(3) . . ?
C14 C13 H13A 109.7 . . ?
C12 C13 H13A 109.7 . . ?
C14 C13 H13B 109.7 . . ?
C12 C13 H13B 109.7 . . ?
H13A C13 H13B 108.2 . . ?
N4 C14 C13 113.2(3) . . ?
N4 C14 H14A 108.9 . . ?
C13 C14 H14A 108.9 . . ?
N4 C14 H14B 108.9 . . ?
C13 C14 H14B 108.9 . . ?
H14A C14 H14B 107.7 . . ?
N6 C15 N4 109.9(3) . . ?
N6 C15 H15 125.1 . . ?
N4 C15 H15 125.1 . . ?
N5 C16 N6 115.0(3) . . ?
N5 C16 H16 122.5 . . ?
N6 C16 H16 122.5 . . ?
C10 N1 C9 102.4(3) . . ?
C10 N1 Zn1 128.8(2) . . ?
C9 N1 Zn1 126.2(2) . . ?
C9 N2 N3 102.1(3) . . ?
C10 N3 N2 109.5(3) . . ?
C10 N3 C11 128.8(3) . . ?
N2 N3 C11 121.6(3) . . ?
C15 N4 N5 110.5(3) . . ?
C15 N4 C14 129.1(3) . . ?
N5 N4 C14 120.2(3) . . ?
C16 N5 N4 101.7(3) . . ?
C15 N6 C16 102.9(3) . . ?
C15 N6 Zn1 131.7(2) . 2_556 ?
C16 N6 Zn1 125.3(2) . 2_556 ?
C1 O1 Zn1 126.81(19) . . ?
C1 O2 Zn1 124.54(18) . 3_657 ?
C2 O4 Zn1 102.07(18) . 3_656 ?
O2 Zn1 O4 105.54(8) 3_657 3_656 ?
O2 Zn1 N6 114.38(9) 3_657 2_546 ?
O4 Zn1 N6 140.03(9) 3_656 2_546 ?
O2 Zn1 O1 93.20(8) 3_657 . ?
O4 Zn1 O1 86.98(8) 3_656 . ?
N6 Zn1 O1 92.68(9) 2_546 . ?
O2 Zn1 N1 85.52(9) 3_657 . ?
O4 Zn1 N1 87.51(9) 3_656 . ?
N6 Zn1 N1 93.39(10) 2_546 . ?
O1 Zn1 N1 173.79(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
O3 C2 C3 C4 31.1(4) . . . . ?
O4 C2 C3 C4 -149.5(3) . . . . ?
O3 C2 C3 C8 -149.8(3) . . . . ?
O4 C2 C3 C8 29.6(4) . . . . ?
C8 C3 C4 C5 1.6(4) . . . . ?
C2 C3 C4 C5 -179.3(3) . . . . ?
C3 C4 C5 C6 0.1(4) . . . . ?
C3 C4 C5 C1 179.5(3) . . . . ?
O1 C1 C5 C4 20.5(4) . . . . ?
O2 C1 C5 C4 -159.1(3) . . . . ?
O1 C1 C5 C6 -160.1(3) . . . . ?
O2 C1 C5 C6 20.3(4) . . . . ?
C4 C5 C6 C7 -1.6(4) . . . . ?
C1 C5 C6 C7 179.0(3) . . . . ?
C5 C6 C7 C8 1.5(5) . . . . ?
C5 C6 C7 I1 -176.7(2) . . . . ?
C6 C7 C8 C3 0.2(5) . . . . ?
I1 C7 C8 C3 178.4(2) . . . . ?
C4 C3 C8 C7 -1.7(4) . . . . ?
C2 C3 C8 C7 179.2(3) . . . . ?
N3 C11 C12 C13 -72.7(4) . . . . ?
C11 C12 C13 C14 178.0(3) . . . . ?
C12 C13 C14 N4 179.3(3) . . . . ?
N3 C10 N1 C9 -0.3(4) . . . . ?
N3 C10 N1 Zn1 -162.6(2) . . . . ?
N2 C9 N1 C10 0.4(4) . . . . ?
N2 C9 N1 Zn1 163.4(3) . . . . ?
N1 C9 N2 N3 -0.4(4) . . . . ?
N1 C10 N3 N2 0.0(4) . . . . ?
N1 C10 N3 C11 177.9(3) . . . . ?
C9 N2 N3 C10 0.2(4) . . . . ?
C9 N2 N3 C11 -177.8(3) . . . . ?
C12 C11 N3 C10 -89.1(4) . . . . ?
C12 C11 N3 N2 88.5(4) . . . . ?
N6 C15 N4 N5 -1.0(4) . . . . ?
N6 C15 N4 C14 -175.9(3) . . . . ?
C13 C14 N4 C15 -124.4(4) . . . . ?
C13 C14 N4 N5 61.1(5) . . . . ?
N6 C16 N5 N4 -0.2(5) . . . . ?
C15 N4 N5 C16 0.7(4) . . . . ?
C14 N4 N5 C16 176.2(3) . . . . ?
N4 C15 N6 C16 0.7(4) . . . . ?
N4 C15 N6 Zn1 178.9(2) . . . 2_556 ?
N5 C16 N6 C15 -0.3(5) . . . . ?
N5 C16 N6 Zn1 -178.6(3) . . . 2_556 ?
O2 C1 O1 Zn1 -85.4(3) . . . . ?
C5 C1 O1 Zn1 95.0(3) . . . . ?
O1 C1 O2 Zn1 -16.7(4) . . . 3_657 ?
C5 C1 O2 Zn1 162.87(18) . . . 3_657 ?
O3 C2 O4 Zn1 -0.5(3) . . . 3_656 ?
C3 C2 O4 Zn1 -179.9(2) . . . 3_656 ?
C1 O1 Zn1 O2 110.3(2) . . . 3_657 ?
C1 O1 Zn1 O4 -144.3(2) . . . 3_656 ?
C1 O1 Zn1 N6 -4.3(2) . . . 2_546 ?
C1 O1 Zn1 N1 -171.8(7) . . . . ?
C10 N1 Zn1 O2 158.8(3) . . . 3_657 ?
C9 N1 Zn1 O2 0.4(3) . . . 3_657 ?
C10 N1 Zn1 O4 53.0(3) . . . 3_656 ?
C9 N1 Zn1 O4 -105.5(3) . . . 3_656 ?
C10 N1 Zn1 N6 -87.0(3) . . . 2_546 ?
C9 N1 Zn1 N6 114.6(3) . . . 2_546 ?
C10 N1 Zn1 O1 80.5(9) . . . . ?
C9 N1 Zn1 O1 -77.9(9) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.591
_refine_diff_density_min         -1.065
_refine_diff_density_rms         0.132

# Attachment '- single crystal CIF 3.cif'

data_zn
_database_code_depnum_ccdc_archive 'CCDC 785599'
#TrackingRef '- single crystal CIF 3.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C15 H13 I N6 O4 Zn, 2(H2 O)'
_chemical_formula_sum            'C15 H17 I N6 O6 Zn'
_chemical_formula_weight         569.62

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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/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                   10.1291(10)
_cell_length_b                   16.9901(17)
_cell_length_c                   12.3894(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.6600(10)
_cell_angle_gamma                90.00
_cell_volume                     2031.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3009
_cell_measurement_theta_min      2.3975
_cell_measurement_theta_max      23.6994

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.862
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1120
_exptl_absorpt_coefficient_mu    2.773
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.425
_exptl_absorpt_correction_T_max  0.590
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEXII area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_detector_area_resol_mean 8.3
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17522
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_av_sigmaI/netI    0.0469
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.10
_diffrn_reflns_theta_max         27.46
_reflns_number_total             4601
_reflns_number_gt                3116
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Diamond (CRYSTAL IMPACT, 2001)'
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0472P)^2^+3.8171P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    CONSTR
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4601
_refine_ls_number_parameters     262
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0446
_refine_ls_wR_factor_ref         0.1161
_refine_ls_wR_factor_gt          0.1000
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8278(5) 0.5595(3) 0.6179(4) 0.0341(10) Uani 1 1 d . . .
C2 C 0.6794(4) 0.5829(3) 0.5586(4) 0.0297(10) Uani 1 1 d . . .
C3 C 0.6394(5) 0.6129(3) 0.4493(4) 0.0321(10) Uani 1 1 d . . .
H3 H 0.7037 0.6182 0.4099 0.039 Uiso 1 1 calc R . .
C4 C 0.5027(5) 0.6348(3) 0.3994(4) 0.0331(10) Uani 1 1 d . . .
C5 C 0.4047(5) 0.6261(3) 0.4561(4) 0.0317(10) Uani 1 1 d . . .
H5 H 0.3128 0.6399 0.4211 0.038 Uiso 1 1 calc R . .
C6 C 0.4456(4) 0.5964(3) 0.5662(4) 0.0291(10) Uani 1 1 d . . .
C7 C 0.5815(5) 0.5745(3) 0.6161(4) 0.0303(10) Uani 1 1 d . . .
H7 H 0.6082 0.5539 0.6891 0.036 Uiso 1 1 calc R . .
C8 C 0.3389(5) 0.5839(3) 0.6286(4) 0.0322(10) Uani 1 1 d . . .
C9 C 1.2008(5) 0.4128(3) 0.8124(4) 0.0402(12) Uani 1 1 d . . .
H9 H 1.2733 0.4378 0.8660 0.048 Uiso 1 1 calc R . .
C10 C 1.0333(5) 0.3878(3) 0.6689(4) 0.0411(12) Uani 1 1 d . . .
H10 H 0.9647 0.3941 0.5999 0.049 Uiso 1 1 calc R . .
C11 C 1.2048(7) 0.2841(4) 0.9139(5) 0.0551(16) Uani 1 1 d . . .
H11A H 1.3046 0.2872 0.9470 0.066 Uiso 1 1 calc R . .
H11B H 1.1819 0.2311 0.8853 0.066 Uiso 1 1 calc R . .
C12 C 1.1355(6) 0.3008(3) 1.0051(5) 0.0491(14) Uani 1 1 d . . .
H12A H 1.1771 0.2677 1.0703 0.059 Uiso 1 1 calc R . .
H12B H 1.1521 0.3553 1.0290 0.059 Uiso 1 1 calc R . .
C13 C 0.9806(6) 0.2859(3) 0.9638(5) 0.0494(14) Uani 1 1 d . . .
H13A H 0.9404 0.3133 0.8927 0.059 Uiso 1 1 calc R . .
H13B H 0.9636 0.2301 0.9503 0.059 Uiso 1 1 calc R . .
C14 C 0.9638(6) 0.3579(3) 1.1370(4) 0.0423(12) Uani 1 1 d . . .
H14 H 1.0541 0.3769 1.1622 0.051 Uiso 1 1 calc R . .
C15 C 0.7548(6) 0.3337(4) 1.1182(5) 0.0547(15) Uani 1 1 d . . .
H15 H 0.6688 0.3334 1.1309 0.066 Uiso 1 1 calc R . .
I1 I 0.43664(4) 0.67722(3) 0.23200(3) 0.06216(17) Uani 1 1 d . . .
N1 N 1.1234(4) 0.4452(2) 0.7178(3) 0.0343(9) Uani 1 1 d . . .
N2 N 1.1607(5) 0.3399(2) 0.8201(3) 0.0387(10) Uani 1 1 d . . .
N3 N 1.0512(5) 0.3222(3) 0.7273(4) 0.0485(12) Uani 1 1 d . . .
N4 N 0.9139(5) 0.3130(2) 1.0471(3) 0.0395(10) Uani 1 1 d . . .
N5 N 0.7788(5) 0.2971(3) 1.0328(4) 0.0578(13) Uani 1 1 d . . .
N6 N 0.8666(4) 0.3721(3) 1.1864(3) 0.0384(10) Uani 1 1 d . . .
O1 O 0.9186(3) 0.5822(2) 0.5732(3) 0.0398(8) Uani 1 1 d . . .
O2 O 0.8529(4) 0.5226(2) 0.7077(3) 0.0490(9) Uani 1 1 d . . .
O3 O 0.3807(4) 0.5620(2) 0.7297(3) 0.0479(9) Uani 1 1 d . . .
O4 O 0.2158(3) 0.5934(2) 0.5753(3) 0.0375(8) Uani 1 1 d . . .
O1W O 0.8602(5) 0.4855(3) 0.9294(4) 0.0822(15) Uani 1 1 d . . .
H1W1 H 0.8591 0.4884 0.8630 0.123 Uiso 1 1 d R . .
H1W2 H 0.7921 0.4609 0.9332 0.123 Uiso 1 1 d R . .
O2W O 0.5861(5) 0.5350(3) 0.9404(4) 0.0910(17) Uani 1 1 d . . .
H2W1 H 0.5306 0.5416 0.8774 0.137 Uiso 1 1 d R . .
H2W2 H 0.5965 0.5760 0.9770 0.137 Uiso 1 1 d R . .
Zn1 Zn 1.10783(5) 0.56004(3) 0.67507(4) 0.03264(15) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.032(3) 0.040(3) 0.031(2) -0.006(2) 0.012(2) 0.001(2)
C2 0.021(2) 0.033(2) 0.035(2) -0.0034(19) 0.0088(19) -0.0015(18)
C3 0.024(2) 0.040(3) 0.036(3) -0.001(2) 0.015(2) -0.003(2)
C4 0.033(3) 0.040(3) 0.029(2) 0.001(2) 0.013(2) 0.000(2)
C5 0.018(2) 0.045(3) 0.033(2) 0.000(2) 0.0079(19) 0.0003(19)
C6 0.021(2) 0.037(3) 0.032(2) -0.0004(19) 0.0113(19) -0.0033(19)
C7 0.026(2) 0.039(3) 0.027(2) 0.0013(19) 0.0098(19) -0.0017(19)
C8 0.032(3) 0.040(3) 0.027(2) -0.001(2) 0.012(2) -0.005(2)
C9 0.034(3) 0.051(3) 0.036(3) -0.001(2) 0.011(2) 0.005(2)
C10 0.043(3) 0.051(3) 0.029(3) -0.001(2) 0.010(2) 0.000(2)
C11 0.071(4) 0.052(3) 0.050(3) 0.018(3) 0.031(3) 0.021(3)
C12 0.063(4) 0.052(3) 0.037(3) 0.009(2) 0.021(3) 0.014(3)
C13 0.064(4) 0.051(3) 0.040(3) -0.007(2) 0.025(3) -0.002(3)
C14 0.045(3) 0.047(3) 0.037(3) -0.004(2) 0.016(2) -0.001(2)
C15 0.046(4) 0.075(4) 0.048(3) -0.011(3) 0.022(3) -0.014(3)
I1 0.0587(3) 0.0934(4) 0.0386(2) 0.0199(2) 0.02112(19) 0.0195(2)
N1 0.028(2) 0.046(2) 0.030(2) 0.0028(18) 0.0106(17) -0.0010(18)
N2 0.048(3) 0.041(3) 0.031(2) 0.0040(18) 0.018(2) 0.006(2)
N3 0.064(3) 0.045(3) 0.036(2) -0.003(2) 0.015(2) -0.005(2)
N4 0.048(3) 0.039(2) 0.035(2) 0.0017(18) 0.017(2) -0.001(2)
N5 0.059(3) 0.072(3) 0.046(3) -0.015(2) 0.021(3) -0.020(3)
N6 0.034(2) 0.050(3) 0.032(2) -0.0015(19) 0.0106(19) -0.0034(19)
O1 0.0216(17) 0.058(2) 0.0418(19) 0.0072(17) 0.0123(15) 0.0001(15)
O2 0.032(2) 0.075(3) 0.041(2) 0.0132(19) 0.0124(17) 0.0087(18)
O3 0.0317(19) 0.079(3) 0.0350(19) 0.0118(18) 0.0133(15) 0.0043(18)
O4 0.0234(18) 0.057(2) 0.0371(18) 0.0073(16) 0.0161(15) 0.0006(15)
O1W 0.092(4) 0.099(4) 0.055(3) 0.021(3) 0.021(3) -0.014(3)
O2W 0.074(3) 0.136(5) 0.047(3) -0.002(3) -0.006(2) -0.002(3)
Zn1 0.0266(3) 0.0447(3) 0.0292(3) 0.0059(2) 0.0125(2) 0.0016(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
C1 O2 1.235(6) . ?
C1 O1 1.269(5) . ?
C1 C2 1.512(6) . ?
C2 C3 1.387(6) . ?
C2 C7 1.393(6) . ?
C3 C4 1.385(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.388(6) . ?
C4 I1 2.103(5) . ?
C5 C6 1.394(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.378(6) . ?
C6 C8 1.523(6) . ?
C7 H7 0.9300 . ?
C8 O4 1.232(5) . ?
C8 O3 1.250(5) . ?
C9 N1 1.316(6) . ?
C9 N2 1.316(6) . ?
C9 H9 0.9300 . ?
C10 N3 1.310(7) . ?
C10 N1 1.349(6) . ?
C10 H10 0.9300 . ?
C11 N2 1.461(6) . ?
C11 C12 1.527(7) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.517(8) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 N4 1.468(6) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 N4 1.317(6) . ?
C14 N6 1.330(6) . ?
C14 H14 0.9300 . ?
C15 N5 1.313(7) . ?
C15 N6 1.357(7) . ?
C15 H15 0.9300 . ?
N1 Zn1 2.015(4) . ?
N2 N3 1.367(6) . ?
N4 N5 1.353(6) . ?
N6 Zn1 2.018(4) 3_767 ?
O1 Zn1 1.985(3) . ?
O4 Zn1 1.965(3) 1_455 ?
O1W H1W1 0.8200 . ?
O1W H1W2 0.8200 . ?
O2W H2W1 0.8199 . ?
O2W H2W2 0.8200 . ?
Zn1 O4 1.965(3) 1_655 ?
Zn1 N6 2.018(4) 3_767 ?

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 C1 O1 124.7(5) . . ?
O2 C1 C2 118.2(4) . . ?
O1 C1 C2 117.0(4) . . ?
C3 C2 C7 119.6(4) . . ?
C3 C2 C1 121.6(4) . . ?
C7 C2 C1 118.8(4) . . ?
C4 C3 C2 119.5(4) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C3 C4 C5 121.1(4) . . ?
C3 C4 I1 120.6(3) . . ?
C5 C4 I1 118.2(3) . . ?
C4 C5 C6 119.2(4) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
C7 C6 C5 119.8(4) . . ?
C7 C6 C8 120.0(4) . . ?
C5 C6 C8 120.1(4) . . ?
C6 C7 C2 120.8(4) . . ?
C6 C7 H7 119.6 . . ?
C2 C7 H7 119.6 . . ?
O4 C8 O3 123.7(4) . . ?
O4 C8 C6 117.9(4) . . ?
O3 C8 C6 118.3(4) . . ?
N1 C9 N2 110.2(5) . . ?
N1 C9 H9 124.9 . . ?
N2 C9 H9 124.9 . . ?
N3 C10 N1 114.0(5) . . ?
N3 C10 H10 123.0 . . ?
N1 C10 H10 123.0 . . ?
N2 C11 C12 111.7(4) . . ?
N2 C11 H11A 109.3 . . ?
C12 C11 H11A 109.3 . . ?
N2 C11 H11B 109.3 . . ?
C12 C11 H11B 109.3 . . ?
H11A C11 H11B 107.9 . . ?
C13 C12 C11 112.3(5) . . ?
C13 C12 H12A 109.1 . . ?
C11 C12 H12A 109.1 . . ?
C13 C12 H12B 109.1 . . ?
C11 C12 H12B 109.1 . . ?
H12A C12 H12B 107.9 . . ?
N4 C13 C12 111.1(4) . . ?
N4 C13 H13A 109.4 . . ?
C12 C13 H13A 109.4 . . ?
N4 C13 H13B 109.4 . . ?
C12 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
N4 C14 N6 110.3(5) . . ?
N4 C14 H14 124.9 . . ?
N6 C14 H14 124.9 . . ?
N5 C15 N6 113.9(5) . . ?
N5 C15 H15 123.0 . . ?
N6 C15 H15 123.0 . . ?
C9 N1 C10 103.7(4) . . ?
C9 N1 Zn1 128.1(4) . . ?
C10 N1 Zn1 126.5(3) . . ?
C9 N2 N3 109.6(4) . . ?
C9 N2 C11 129.9(5) . . ?
N3 N2 C11 120.0(5) . . ?
C10 N3 N2 102.6(4) . . ?
C14 N4 N5 109.9(4) . . ?
C14 N4 C13 129.4(5) . . ?
N5 N4 C13 120.5(4) . . ?
C15 N5 N4 103.1(5) . . ?
C14 N6 C15 102.8(4) . . ?
C14 N6 Zn1 125.0(4) . 3_767 ?
C15 N6 Zn1 132.2(4) . 3_767 ?
C1 O1 Zn1 110.6(3) . . ?
C8 O4 Zn1 106.9(3) . 1_455 ?
H1W1 O1W H1W2 109.4 . . ?
H2W1 O2W H2W2 110.2 . . ?
O4 Zn1 O1 99.17(13) 1_655 . ?
O4 Zn1 N1 115.48(15) 1_655 . ?
O1 Zn1 N1 109.55(15) . . ?
O4 Zn1 N6 114.67(16) 1_655 3_767 ?
O1 Zn1 N6 106.40(16) . 3_767 ?
N1 Zn1 N6 110.50(16) . 3_767 ?

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
O2 C1 C2 C3 -169.4(5) . . . . ?
O1 C1 C2 C3 13.2(7) . . . . ?
O2 C1 C2 C7 11.2(7) . . . . ?
O1 C1 C2 C7 -166.2(4) . . . . ?
C7 C2 C3 C4 0.6(7) . . . . ?
C1 C2 C3 C4 -178.8(4) . . . . ?
C2 C3 C4 C5 -1.1(7) . . . . ?
C2 C3 C4 I1 -178.1(3) . . . . ?
C3 C4 C5 C6 1.5(7) . . . . ?
I1 C4 C5 C6 178.6(3) . . . . ?
C4 C5 C6 C7 -1.5(7) . . . . ?
C4 C5 C6 C8 -178.1(4) . . . . ?
C5 C6 C7 C2 1.0(7) . . . . ?
C8 C6 C7 C2 177.6(4) . . . . ?
C3 C2 C7 C6 -0.6(7) . . . . ?
C1 C2 C7 C6 178.8(4) . . . . ?
C7 C6 C8 O4 -169.6(4) . . . . ?
C5 C6 C8 O4 7.0(7) . . . . ?
C7 C6 C8 O3 8.0(7) . . . . ?
C5 C6 C8 O3 -175.4(5) . . . . ?
N2 C11 C12 C13 67.0(7) . . . . ?
C11 C12 C13 N4 -171.9(4) . . . . ?
N2 C9 N1 C10 0.3(5) . . . . ?
N2 C9 N1 Zn1 165.8(3) . . . . ?
N3 C10 N1 C9 -0.3(6) . . . . ?
N3 C10 N1 Zn1 -166.1(3) . . . . ?
N1 C9 N2 N3 -0.3(6) . . . . ?
N1 C9 N2 C11 -172.8(5) . . . . ?
C12 C11 N2 C9 78.9(7) . . . . ?
C12 C11 N2 N3 -92.9(6) . . . . ?
N1 C10 N3 N2 0.1(6) . . . . ?
C9 N2 N3 C10 0.1(5) . . . . ?
C11 N2 N3 C10 173.4(4) . . . . ?
N6 C14 N4 N5 1.1(6) . . . . ?
N6 C14 N4 C13 176.5(5) . . . . ?
C12 C13 N4 C14 12.7(8) . . . . ?
C12 C13 N4 N5 -172.3(5) . . . . ?
N6 C15 N5 N4 -0.1(7) . . . . ?
C14 N4 N5 C15 -0.6(6) . . . . ?
C13 N4 N5 C15 -176.5(5) . . . . ?
N4 C14 N6 C15 -1.1(6) . . . . ?
N4 C14 N6 Zn1 -178.5(3) . . . 3_767 ?
N5 C15 N6 C14 0.8(7) . . . . ?
N5 C15 N6 Zn1 177.8(4) . . . 3_767 ?
O2 C1 O1 Zn1 -5.8(6) . . . . ?
C2 C1 O1 Zn1 171.3(3) . . . . ?
O3 C8 O4 Zn1 -4.3(6) . . . 1_455 ?
C6 C8 O4 Zn1 173.1(3) . . . 1_455 ?
C1 O1 Zn1 O4 175.4(3) . . . 1_655 ?
C1 O1 Zn1 N1 54.1(3) . . . . ?
C1 O1 Zn1 N6 -65.4(3) . . . 3_767 ?
C9 N1 Zn1 O4 99.7(4) . . . 1_655 ?
C10 N1 Zn1 O4 -97.9(4) . . . 1_655 ?
C9 N1 Zn1 O1 -149.4(4) . . . . ?
C10 N1 Zn1 O1 13.0(4) . . . . ?
C9 N1 Zn1 N6 -32.5(4) . . . 3_767 ?
C10 N1 Zn1 N6 129.9(4) . . . 3_767 ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        27.46
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         1.970
_refine_diff_density_min         -1.808
_refine_diff_density_rms         0.107