# Electronic Supplementary Material for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2008

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Dr Guang-Xiang Liu'
_publ_contact_author_email       LIUGX@LIVE.COM

_publ_section_title              
;
Two zinc (II) supramolecular isomers of square grid
networks formed by two flexible ligands: syntheses, structures and
nonlinear optical properties
;
loop_
_publ_author_name
'Guang-Xiang Liu'
'Hong Chen'
'Rong-Yi Huang'
'Xiao-Ming Ren'
'Kun Zhu'

#===============================================#

data_CEC002
_database_code_depnum_ccdc_archive 'CCDC 692048'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H22 N4 O6 S Zn, 0.255(H2 O)'
_chemical_formula_sum            'C28 H22.55 N4 O6.255 S Zn'
_chemical_formula_weight         612.43

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Zn Zn 0.2839 1.4301 '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'
O O 0.0106 0.0060 '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'
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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'P c a 21'
_symmetry_space_group_name_Hall  'P 2c -2ac'

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

_cell_length_a                   28.635(3)
_cell_length_b                   11.1436(12)
_cell_length_c                   17.0423(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5438.1(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4471
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      25.33

_exptl_crystal_description       platelet
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2516
_exptl_absorpt_coefficient_mu    1.031
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7338
_exptl_absorpt_correction_T_max  0.8203
_exptl_absorpt_process_details   'SADABS(Bruker, 2000)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart Aepex CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            26635
_diffrn_reflns_av_R_equivalents  0.1205
_diffrn_reflns_av_sigmaI/netI    0.1131
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.42
_diffrn_reflns_theta_max         25.10
_reflns_number_total             7993
_reflns_number_gt                4899
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2000)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  SHELXTL
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_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^)+(0.0165P)^2^+0.5000P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.030(14)
_refine_ls_number_reflns         7993
_refine_ls_number_parameters     731
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0881
_refine_ls_R_factor_gt           0.0504
_refine_ls_wR_factor_ref         0.1044
_refine_ls_wR_factor_gt          0.0936
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.29605(2) 0.52518(7) 0.64202(5) 0.0455(2) Uani 1 1 d . . .
Zn2 Zn 0.09736(3) 1.00429(7) 0.53728(5) 0.0428(2) Uani 1 1 d . . .
N1 N 0.30500(19) 0.6566(5) 0.7214(3) 0.0477(15) Uani 1 1 d . . .
N2 N 0.2916(2) 0.7879(5) 0.8141(4) 0.0572(17) Uani 1 1 d . . .
N3 N 0.2911(2) 1.1994(6) 0.7634(4) 0.0551(17) Uani 1 1 d . . .
N4 N 0.29402(19) 1.3857(6) 0.7187(3) 0.0478(16) Uani 1 1 d . . .
N5 N 0.06694(19) 0.8624(5) 0.5915(3) 0.0429(15) Uani 1 1 d . . .
N6 N 0.0486(2) 0.7300(5) 0.6837(4) 0.0535(17) Uani 1 1 d . . .
N7 N 0.0573(2) 0.3178(5) 0.6474(4) 0.0560(16) Uani 1 1 d . . .
N8 N 0.0706(2) 0.1375(6) 0.6012(3) 0.0486(16) Uani 1 1 d . . .
O1 O 0.35163(19) 0.4818(6) 0.5827(4) 0.0820(19) Uani 1 1 d . . .
O2 O 0.3605(3) 0.6638(7) 0.5570(8) 0.235(7) Uani 1 1 d . . .
O3 O 0.7423(2) 0.5352(8) 0.5724(5) 0.127(3) Uani 1 1 d . . .
O4 O 0.7259(3) 0.3525(9) 0.6095(6) 0.176(5) Uani 1 1 d . . .
O5 O 0.55211(15) 0.5447(5) 0.3099(3) 0.0616(15) Uani 1 1 d . . .
O6 O 0.54038(16) 0.3291(4) 0.3354(3) 0.0575(15) Uani 1 1 d . . .
O7 O 0.08594(17) 0.9767(5) 0.4257(3) 0.0592(14) Uani 1 1 d . . .
O8 O 0.0669(2) 1.1729(6) 0.4175(3) 0.0772(19) Uani 1 1 d . . .
O9 O 0.33537(16) 0.9678(4) 0.0578(3) 0.0571(15) Uani 1 1 d . . .
O10 O 0.33131(19) 1.1481(5) 0.0059(4) 0.0801(18) Uani 1 1 d . . .
O11 O 0.08686(16) 0.9129(4) 0.0123(3) 0.0576(15) Uani 1 1 d . . .
O12 O 0.08437(16) 1.1363(4) -0.0020(3) 0.0562(14) Uani 1 1 d . . .
S1 S 0.54592(6) 0.44768(18) 0.36561(12) 0.0422(5) Uani 1 1 d . . .
S2 S 0.10215(6) 1.02926(15) 0.03753(12) 0.0446(4) Uani 1 1 d . . .
C1 C 0.3738(3) 0.5624(9) 0.5544(6) 0.081(3) Uani 1 1 d . . .
C2 C 0.4181(2) 0.5337(7) 0.5108(4) 0.054(2) Uani 1 1 d . . .
C3 C 0.4504(3) 0.6207(7) 0.4965(5) 0.064(2) Uani 1 1 d . . .
H3 H 0.4456 0.6979 0.5155 0.077 Uiso 1 1 calc R . .
C4 C 0.4903(2) 0.5950(7) 0.4538(4) 0.050(2) Uani 1 1 d . . .
H4 H 0.5127 0.6541 0.4456 0.060 Uiso 1 1 calc R . .
C5 C 0.4967(2) 0.4823(6) 0.4236(4) 0.0356(17) Uani 1 1 d . . .
C6 C 0.4643(3) 0.3917(7) 0.4390(5) 0.054(2) Uani 1 1 d . . .
H6 H 0.4689 0.3142 0.4203 0.065 Uiso 1 1 calc R . .
C7 C 0.4248(3) 0.4203(7) 0.4832(5) 0.058(2) Uani 1 1 d . . .
H7 H 0.4028 0.3611 0.4940 0.070 Uiso 1 1 calc R . .
C8 C 0.7183(4) 0.4472(14) 0.5721(6) 0.099(4) Uani 1 1 d . . .
C9 C 0.6723(2) 0.4482(7) 0.5233(4) 0.053(2) Uani 1 1 d . . .
C10 C 0.6581(2) 0.5514(7) 0.4879(5) 0.051(2) Uani 1 1 d . . .
H10 H 0.6754 0.6212 0.4950 0.061 Uiso 1 1 calc R . .
C11 C 0.6184(2) 0.5545(7) 0.4413(4) 0.0471(19) Uani 1 1 d . . .
H11 H 0.6085 0.6259 0.4183 0.057 Uiso 1 1 calc R . .
C12 C 0.59387(19) 0.4489(6) 0.4298(4) 0.0316(15) Uani 1 1 d . . .
C13 C 0.6070(2) 0.3448(6) 0.4661(4) 0.0478(19) Uani 1 1 d . . .
H13 H 0.5895 0.2752 0.4597 0.057 Uiso 1 1 calc R . .
C14 C 0.6467(2) 0.3444(7) 0.5128(4) 0.0481(19) Uani 1 1 d . . .
H14 H 0.6562 0.2738 0.5371 0.058 Uiso 1 1 calc R . .
C15 C 0.2741(3) 0.7171(7) 0.7581(4) 0.053(2) Uani 1 1 d . . .
H15 H 0.2423 0.7123 0.7469 0.064 Uiso 1 1 calc R . .
C16 C 0.3468(3) 0.6907(8) 0.7545(5) 0.068(2) Uani 1 1 d . . .
H16 H 0.3760 0.6625 0.7396 0.081 Uiso 1 1 calc R . .
C17 C 0.3388(3) 0.7706(8) 0.8115(5) 0.067(2) Uani 1 1 d . . .
H17 H 0.3610 0.8073 0.8432 0.081 Uiso 1 1 calc R . .
C18 C 0.2674(3) 0.8594(8) 0.8725(5) 0.076(3) Uani 1 1 d . . .
H18A H 0.2896 0.9133 0.8971 0.092 Uiso 1 1 calc R . .
H18B H 0.2553 0.8066 0.9128 0.092 Uiso 1 1 calc R . .
C19 C 0.2280(3) 0.9318(8) 0.8391(5) 0.064(2) Uani 1 1 d . . .
C20 C 0.1819(4) 0.9006(9) 0.8562(5) 0.079(3) Uani 1 1 d . . .
H20 H 0.1759 0.8346 0.8881 0.094 Uiso 1 1 calc R . .
C21 C 0.1445(4) 0.9670(10) 0.8264(6) 0.090(3) Uani 1 1 d . . .
H21 H 0.1141 0.9463 0.8398 0.108 Uiso 1 1 calc R . .
C22 C 0.1526(3) 1.0646(10) 0.7763(7) 0.093(3) Uani 1 1 d . . .
H22 H 0.1279 1.1087 0.7556 0.112 Uiso 1 1 calc R . .
C23 C 0.1978(3) 1.0931(9) 0.7586(5) 0.074(3) Uani 1 1 d . . .
H23 H 0.2034 1.1574 0.7251 0.089 Uiso 1 1 calc R . .
C24 C 0.2355(3) 1.0308(7) 0.7882(6) 0.061(2) Uani 1 1 d . . .
C25 C 0.2849(3) 1.0711(8) 0.7668(5) 0.070(3) Uani 1 1 d . . .
H25A H 0.3065 1.0385 0.8052 0.084 Uiso 1 1 calc R . .
H25B H 0.2930 1.0373 0.7161 0.084 Uiso 1 1 calc R . .
C26 C 0.2874(2) 1.2723(9) 0.7014(4) 0.057(2) Uani 1 1 d . . .
H26 H 0.2807 1.2453 0.6510 0.069 Uiso 1 1 calc R . .
C27 C 0.2999(2) 1.2706(7) 0.8261(4) 0.056(2) Uani 1 1 d . . .
H27 H 0.3040 1.2468 0.8780 0.067 Uiso 1 1 calc R . .
C28 C 0.3017(2) 1.3848(7) 0.7971(4) 0.055(2) Uani 1 1 d . . .
H28 H 0.3074 1.4529 0.8272 0.066 Uiso 1 1 calc R . .
C29 C 0.0760(2) 1.0769(9) 0.3876(5) 0.058(2) Uani 1 1 d . . .
C30 C 0.0793(2) 1.0625(7) 0.2978(4) 0.0408(17) Uani 1 1 d . . .
C31 C 0.0741(2) 0.9535(6) 0.2620(4) 0.0438(19) Uani 1 1 d . . .
H31 H 0.0668 0.8865 0.2922 0.053 Uiso 1 1 calc R . .
C32 C 0.0792(2) 0.9409(7) 0.1830(4) 0.050(2) Uani 1 1 d . . .
H32 H 0.0753 0.8668 0.1588 0.060 Uiso 1 1 calc R . .
C33 C 0.0907(2) 1.0433(6) 0.1393(4) 0.0412(16) Uani 1 1 d . . .
C34 C 0.0951(2) 1.1562(7) 0.1751(4) 0.0464(19) Uani 1 1 d . . .
H34 H 0.1017 1.2241 0.1453 0.056 Uiso 1 1 calc R . .
C35 C 0.0898(2) 1.1641(6) 0.2533(4) 0.0470(19) Uani 1 1 d . . .
H35 H 0.0930 1.2381 0.2780 0.056 Uiso 1 1 calc R . .
C36 C 0.3122(3) 1.0579(8) 0.0322(5) 0.0523(19) Uani 1 1 d . . .
C37 C 0.2600(2) 1.0483(6) 0.0345(4) 0.0423(17) Uani 1 1 d . . .
C38 C 0.2334(2) 1.1466(6) 0.0089(4) 0.0482(19) Uani 1 1 d . . .
H38 H 0.2482 1.2165 -0.0076 0.058 Uiso 1 1 calc R . .
C39 C 0.1857(2) 1.1397(6) 0.0083(4) 0.0433(18) Uani 1 1 d . . .
H39 H 0.1680 1.2041 -0.0094 0.052 Uiso 1 1 calc R . .
C40 C 0.1640(2) 1.0352(6) 0.0344(5) 0.0422(16) Uani 1 1 d . . .
C41 C 0.1892(2) 0.9375(6) 0.0607(4) 0.0436(18) Uani 1 1 d . . .
H41 H 0.1741 0.8681 0.0773 0.052 Uiso 1 1 calc R . .
C42 C 0.2374(2) 0.9446(7) 0.0619(4) 0.0476(19) Uani 1 1 d . . .
H42 H 0.2549 0.8806 0.0809 0.057 Uiso 1 1 calc R . .
C43 C 0.0798(2) 0.8092(6) 0.6573(4) 0.0477(19) Uani 1 1 d . . .
H43 H 0.1078 0.8253 0.6827 0.057 Uiso 1 1 calc R . .
C44 C 0.0234(3) 0.8133(7) 0.5765(5) 0.067(2) Uani 1 1 d . . .
H44 H 0.0043 0.8330 0.5343 0.080 Uiso 1 1 calc R . .
C45 C 0.0130(3) 0.7333(8) 0.6322(6) 0.072(3) Uani 1 1 d . . .
H45 H -0.0142 0.6878 0.6349 0.086 Uiso 1 1 calc R . .
C46 C 0.0505(3) 0.6614(7) 0.7574(5) 0.065(2) Uani 1 1 d . . .
H46A H 0.0505 0.7175 0.8009 0.078 Uiso 1 1 calc R . .
H46B H 0.0223 0.6134 0.7615 0.078 Uiso 1 1 calc R . .
C47 C 0.0910(3) 0.5818(7) 0.7655(5) 0.059(2) Uani 1 1 d . . .
C48 C 0.1224(4) 0.6104(9) 0.8223(7) 0.090(4) Uani 1 1 d . . .
H48 H 0.1172 0.6767 0.8543 0.108 Uiso 1 1 calc R . .
C49 C 0.1611(5) 0.5431(12) 0.8325(7) 0.110(4) Uani 1 1 d . . .
H49 H 0.1827 0.5659 0.8704 0.132 Uiso 1 1 calc R . .
C50 C 0.1695(3) 0.4420(12) 0.7886(8) 0.112(4) Uani 1 1 d . . .
H50 H 0.1962 0.3961 0.7964 0.134 Uiso 1 1 calc R . .
C51 C 0.1371(3) 0.4111(9) 0.7325(6) 0.084(3) Uani 1 1 d . . .
H51 H 0.1415 0.3428 0.7020 0.101 Uiso 1 1 calc R . .
C52 C 0.0976(3) 0.4823(7) 0.7215(5) 0.060(2) Uani 1 1 d . . .
C53 C 0.0623(3) 0.4470(7) 0.6589(6) 0.078(3) Uani 1 1 d . . .
H53A H 0.0321 0.4800 0.6731 0.093 Uiso 1 1 calc R . .
H53B H 0.0716 0.4832 0.6095 0.093 Uiso 1 1 calc R . .
C54 C 0.0789(3) 0.2506(7) 0.5940(4) 0.058(2) Uani 1 1 d . . .
H54 H 0.0982 0.2822 0.5552 0.070 Uiso 1 1 calc R . .
C55 C 0.0337(3) 0.2422(8) 0.6956(5) 0.068(2) Uani 1 1 d . . .
H55 H 0.0162 0.2626 0.7397 0.082 Uiso 1 1 calc R . .
C56 C 0.0406(3) 0.1328(8) 0.6666(4) 0.062(2) Uani 1 1 d . . .
H56 H 0.0275 0.0629 0.6867 0.075 Uiso 1 1 calc R . .
O1W O 0.0325(5) 0.9023(19) 0.8644(10) 0.178(11) Uani 0.510(16) 1 d P A 1

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
Zn1 0.0307(4) 0.0650(6) 0.0409(5) -0.0048(5) -0.0015(4) 0.0019(4)
Zn2 0.0375(4) 0.0517(5) 0.0393(4) -0.0045(4) 0.0029(4) 0.0023(4)
N1 0.037(4) 0.056(4) 0.049(4) -0.004(3) -0.002(3) 0.007(3)
N2 0.082(5) 0.042(4) 0.048(4) -0.002(3) -0.011(4) -0.001(4)
N3 0.039(4) 0.066(5) 0.060(5) -0.014(4) 0.003(3) -0.003(3)
N4 0.055(4) 0.067(5) 0.021(4) -0.020(3) -0.002(3) -0.006(3)
N5 0.042(4) 0.042(4) 0.045(4) -0.012(3) 0.007(3) 0.004(3)
N6 0.051(4) 0.043(4) 0.066(5) -0.009(3) 0.024(4) -0.009(3)
N7 0.064(4) 0.043(4) 0.061(4) -0.012(4) 0.018(4) 0.013(3)
N8 0.056(4) 0.048(4) 0.042(4) 0.003(3) 0.007(3) -0.004(3)
O1 0.044(4) 0.128(6) 0.074(4) 0.002(4) 0.016(3) 0.006(4)
O2 0.198(9) 0.087(6) 0.419(17) 0.025(8) 0.233(11) 0.030(6)
O3 0.050(4) 0.216(10) 0.116(7) -0.052(6) -0.027(4) -0.003(5)
O4 0.186(9) 0.168(9) 0.173(10) -0.004(7) -0.129(8) 0.055(7)
O5 0.038(3) 0.104(5) 0.043(3) 0.021(3) -0.002(2) 0.008(3)
O6 0.040(3) 0.061(4) 0.072(4) -0.029(3) -0.010(2) 0.004(3)
O7 0.071(4) 0.063(4) 0.043(3) -0.002(3) -0.003(3) -0.003(3)
O8 0.108(5) 0.069(4) 0.054(4) -0.021(3) 0.002(3) 0.019(4)
O9 0.036(3) 0.074(4) 0.062(4) -0.004(3) -0.009(2) 0.004(3)
O10 0.045(3) 0.083(4) 0.111(5) 0.018(4) -0.002(3) -0.017(3)
O11 0.056(3) 0.056(3) 0.061(4) -0.013(3) -0.003(3) -0.011(3)
O12 0.049(3) 0.073(4) 0.047(3) 0.022(3) -0.010(2) 0.007(3)
S1 0.0287(9) 0.0603(14) 0.0377(10) -0.0039(10) -0.0034(8) 0.0057(9)
S2 0.0318(9) 0.0614(13) 0.0407(10) -0.0008(13) -0.0021(9) 0.0007(8)
C1 0.067(6) 0.066(6) 0.109(9) 0.004(6) 0.048(6) 0.007(5)
C2 0.047(5) 0.039(5) 0.077(6) 0.005(4) 0.023(4) 0.010(4)
C3 0.057(5) 0.043(5) 0.093(7) -0.019(4) 0.020(5) -0.005(4)
C4 0.030(4) 0.053(5) 0.067(5) -0.007(4) 0.001(4) -0.001(4)
C5 0.018(3) 0.051(5) 0.038(4) -0.004(4) -0.004(3) 0.007(3)
C6 0.047(5) 0.038(5) 0.077(6) 0.001(4) 0.006(4) 0.001(4)
C7 0.036(5) 0.062(6) 0.076(6) 0.024(5) 0.009(4) -0.002(4)
C8 0.068(8) 0.182(14) 0.048(6) -0.039(8) -0.015(6) 0.033(8)
C9 0.039(4) 0.073(6) 0.046(5) -0.008(4) -0.011(4) 0.009(4)
C10 0.029(4) 0.062(5) 0.061(5) -0.008(4) 0.000(4) -0.014(4)
C11 0.037(4) 0.050(5) 0.054(5) 0.002(4) 0.002(4) 0.006(4)
C12 0.016(3) 0.035(4) 0.044(4) -0.005(3) -0.010(3) 0.001(3)
C13 0.035(4) 0.053(5) 0.056(5) 0.008(4) -0.003(4) -0.005(4)
C14 0.044(4) 0.056(5) 0.044(5) 0.013(4) -0.010(4) 0.011(4)
C15 0.054(5) 0.054(5) 0.053(5) -0.008(4) -0.019(4) -0.006(4)
C16 0.037(5) 0.100(7) 0.067(6) -0.023(5) -0.006(4) -0.010(5)
C17 0.057(6) 0.079(7) 0.066(6) 0.016(5) -0.023(5) -0.018(5)
C18 0.103(8) 0.071(6) 0.055(6) -0.017(5) -0.014(5) 0.017(5)
C19 0.082(7) 0.068(6) 0.044(5) -0.027(5) 0.006(5) -0.011(5)
C20 0.091(8) 0.089(7) 0.055(6) -0.030(5) 0.000(6) -0.034(6)
C21 0.065(7) 0.115(9) 0.089(8) -0.041(7) 0.012(6) -0.033(7)
C22 0.058(6) 0.120(9) 0.102(9) -0.018(7) 0.002(6) -0.017(6)
C23 0.068(7) 0.085(7) 0.069(6) 0.004(5) -0.010(5) 0.004(6)
C24 0.060(6) 0.063(6) 0.060(5) -0.015(5) 0.005(5) -0.004(4)
C25 0.061(6) 0.057(6) 0.091(7) 0.004(5) 0.012(5) 0.005(5)
C26 0.048(5) 0.096(7) 0.028(5) -0.001(5) 0.004(4) 0.005(5)
C27 0.059(5) 0.072(6) 0.036(5) -0.008(4) -0.002(4) -0.002(5)
C28 0.060(5) 0.063(6) 0.042(5) -0.001(4) -0.002(4) -0.011(4)
C29 0.030(4) 0.077(7) 0.066(6) 0.007(5) -0.013(4) -0.010(4)
C30 0.029(4) 0.045(5) 0.048(5) -0.002(4) 0.001(3) 0.001(3)
C31 0.049(5) 0.045(5) 0.037(5) 0.007(4) 0.001(3) -0.009(4)
C32 0.050(5) 0.044(5) 0.056(5) -0.007(4) 0.001(4) -0.010(4)
C33 0.030(3) 0.053(5) 0.041(4) -0.011(4) -0.001(4) 0.000(3)
C34 0.039(4) 0.059(5) 0.042(5) 0.000(4) -0.004(3) -0.001(4)
C35 0.049(5) 0.047(5) 0.045(5) -0.012(4) 0.002(4) 0.012(4)
C36 0.046(5) 0.068(5) 0.043(5) -0.008(5) -0.005(4) -0.004(4)
C37 0.040(4) 0.053(4) 0.033(4) 0.000(4) 0.005(4) -0.004(3)
C38 0.045(5) 0.049(5) 0.051(5) -0.002(4) 0.005(4) 0.000(4)
C39 0.032(4) 0.049(5) 0.048(5) -0.006(4) 0.005(3) 0.005(4)
C40 0.038(4) 0.052(5) 0.036(4) -0.003(4) -0.001(4) 0.008(3)
C41 0.036(4) 0.055(5) 0.039(5) -0.009(4) -0.002(3) -0.007(4)
C42 0.048(5) 0.059(5) 0.036(5) -0.001(4) -0.007(3) 0.010(4)
C43 0.049(5) 0.044(5) 0.050(6) -0.007(4) 0.000(4) -0.014(4)
C44 0.036(5) 0.065(6) 0.100(7) -0.005(5) -0.013(5) 0.009(4)
C45 0.030(4) 0.065(6) 0.121(8) -0.008(6) 0.007(5) -0.010(4)
C46 0.087(7) 0.045(5) 0.063(6) 0.003(4) 0.041(5) -0.007(5)
C47 0.080(7) 0.043(5) 0.055(6) -0.005(4) 0.021(5) -0.016(5)
C48 0.100(9) 0.067(8) 0.102(9) -0.004(6) 0.032(8) -0.030(7)
C49 0.117(11) 0.105(10) 0.106(10) -0.030(8) 0.008(8) -0.071(9)
C50 0.042(6) 0.150(12) 0.143(11) 0.023(9) -0.032(7) -0.006(7)
C51 0.067(7) 0.093(7) 0.093(8) 0.001(6) 0.009(6) 0.015(6)
C52 0.063(6) 0.061(6) 0.056(5) 0.003(5) 0.005(4) -0.004(5)
C53 0.086(6) 0.058(6) 0.089(8) -0.013(5) 0.010(6) 0.029(5)
C54 0.068(5) 0.048(5) 0.058(6) -0.005(4) 0.027(4) 0.002(4)
C55 0.074(6) 0.057(6) 0.075(6) -0.020(5) 0.033(5) 0.005(5)
C56 0.056(5) 0.065(6) 0.065(6) 0.009(5) 0.021(4) -0.009(4)
O1W 0.080(11) 0.33(3) 0.122(14) -0.106(16) -0.011(9) -0.015(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
Zn1 O1 1.947(5) . ?
Zn1 N1 2.010(6) . ?
Zn1 N4 2.032(6) 1_545 ?
Zn1 O3 2.057(7) 4_465 ?
Zn1 C8 2.545(11) 4_465 ?
Zn2 O7 1.954(5) . ?
Zn2 N8 1.995(6) 1_565 ?
Zn2 O9 1.999(5) 3 ?
Zn2 N5 2.028(6) . ?
N1 C15 1.276(8) . ?
N1 C16 1.377(9) . ?
N2 C15 1.336(8) . ?
N2 C17 1.365(9) . ?
N2 C18 1.451(9) . ?
N3 C26 1.337(9) . ?
N3 C27 1.356(8) . ?
N3 C25 1.442(9) . ?
N4 C26 1.311(9) . ?
N4 C28 1.354(8) . ?
N4 Zn1 2.032(6) 1_565 ?
N5 C43 1.320(8) . ?
N5 C44 1.386(9) . ?
N6 C43 1.334(8) . ?
N6 C45 1.346(10) . ?
N6 C46 1.471(9) . ?
N7 C54 1.331(8) . ?
N7 C55 1.359(9) . ?
N7 C53 1.460(9) . ?
N8 C54 1.289(8) . ?
N8 C56 1.406(8) . ?
N8 Zn2 1.995(6) 1_545 ?
O1 C1 1.201(9) . ?
O2 C1 1.194(10) . ?
O3 C8 1.198(14) . ?
O3 Zn1 2.057(7) 4_565 ?
O4 C8 1.253(14) . ?
O5 S1 1.450(5) . ?
O6 S1 1.427(5) . ?
O7 C29 1.323(9) . ?
O8 C29 1.213(9) . ?
O9 C36 1.280(8) . ?
O9 Zn2 1.999(5) 3_554 ?
O10 C36 1.230(8) . ?
O11 S2 1.435(5) . ?
O12 S2 1.461(5) . ?
S1 C12 1.755(6) . ?
S1 C5 1.763(6) . ?
S2 C33 1.772(8) . ?
S2 C40 1.773(6) . ?
C1 C2 1.505(11) . ?
C2 C3 1.360(9) . ?
C2 C7 1.362(10) . ?
C3 C4 1.385(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.370(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.397(9) . ?
C6 C7 1.394(10) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.557(12) . ?
C8 Zn1 2.545(11) 4_565 ?
C9 C10 1.360(9) . ?
C9 C14 1.380(9) . ?
C10 C11 1.389(9) . ?
C10 H10 0.9300 . ?
C11 C12 1.385(8) . ?
C11 H11 0.9300 . ?
C12 C13 1.367(9) . ?
C13 C14 1.388(9) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.338(10) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.499(11) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.397(11) . ?
C19 C24 1.421(12) . ?
C20 C21 1.397(12) . ?
C20 H20 0.9300 . ?
C21 C22 1.403(13) . ?
C21 H21 0.9300 . ?
C22 C23 1.365(11) . ?
C22 H22 0.9300 . ?
C23 C24 1.380(11) . ?
C23 H23 0.9300 . ?
C24 C25 1.528(10) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26 0.9300 . ?
C27 C28 1.367(10) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C30 1.542(11) . ?
C30 C31 1.368(9) . ?
C30 C35 1.395(9) . ?
C31 C32 1.362(9) . ?
C31 H31 0.9300 . ?
C32 C33 1.402(9) . ?
C32 H32 0.9300 . ?
C33 C34 1.404(9) . ?
C34 C35 1.345(9) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C36 C37 1.498(10) . ?
C37 C38 1.403(9) . ?
C37 C42 1.405(9) . ?
C38 C39 1.369(9) . ?
C38 H38 0.9300 . ?
C39 C40 1.393(8) . ?
C39 H39 0.9300 . ?
C40 C41 1.382(9) . ?
C41 C42 1.381(9) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 H43 0.9300 . ?
C44 C45 1.335(11) . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
C46 C47 1.468(11) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 C52 1.352(11) . ?
C47 C48 1.358(12) . ?
C48 C49 1.349(14) . ?
C48 H48 0.9300 . ?
C49 C50 1.374(15) . ?
C49 H49 0.9300 . ?
C50 C51 1.376(13) . ?
C50 H50 0.9300 . ?
C51 C52 1.394(11) . ?
C51 H51 0.9300 . ?
C52 C53 1.521(12) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 H54 0.9300 . ?
C55 C56 1.331(10) . ?
C55 H55 0.9300 . ?
C56 H56 0.9300 . ?

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 N1 115.2(3) . . ?
O1 Zn1 N4 99.6(3) . 1_545 ?
N1 Zn1 N4 97.4(2) . 1_545 ?
O1 Zn1 O3 103.4(3) . 4_465 ?
N1 Zn1 O3 136.2(3) . 4_465 ?
N4 Zn1 O3 95.7(3) 1_545 4_465 ?
O1 Zn1 C8 120.1(3) . 4_465 ?
N1 Zn1 C8 109.8(4) . 4_465 ?
N4 Zn1 C8 111.7(3) 1_545 4_465 ?
O3 Zn1 C8 27.7(4) 4_465 4_465 ?
O7 Zn2 N8 125.8(2) . 1_565 ?
O7 Zn2 O9 107.4(2) . 3 ?
N8 Zn2 O9 115.2(2) 1_565 3 ?
O7 Zn2 N5 104.4(2) . . ?
N8 Zn2 N5 99.5(2) 1_565 . ?
O9 Zn2 N5 100.1(2) 3 . ?
C15 N1 C16 104.9(7) . . ?
C15 N1 Zn1 128.7(5) . . ?
C16 N1 Zn1 126.0(5) . . ?
C15 N2 C17 105.4(7) . . ?
C15 N2 C18 129.4(7) . . ?
C17 N2 C18 124.8(7) . . ?
C26 N3 C27 106.4(7) . . ?
C26 N3 C25 128.7(7) . . ?
C27 N3 C25 124.9(8) . . ?
C26 N4 C28 103.8(7) . . ?
C26 N4 Zn1 126.6(5) . 1_565 ?
C28 N4 Zn1 129.4(6) . 1_565 ?
C43 N5 C44 103.3(6) . . ?
C43 N5 Zn2 128.1(5) . . ?
C44 N5 Zn2 127.6(6) . . ?
C43 N6 C45 105.5(7) . . ?
C43 N6 C46 127.4(7) . . ?
C45 N6 C46 126.9(7) . . ?
C54 N7 C55 107.2(6) . . ?
C54 N7 C53 127.0(7) . . ?
C55 N7 C53 125.4(7) . . ?
C54 N8 C56 103.0(6) . . ?
C54 N8 Zn2 127.1(5) . 1_545 ?
C56 N8 Zn2 129.8(6) . 1_545 ?
C1 O1 Zn1 117.1(6) . . ?
C8 O3 Zn1 99.4(9) . 4_565 ?
C29 O7 Zn2 112.4(5) . . ?
C36 O9 Zn2 106.3(4) . 3_554 ?
O6 S1 O5 117.9(3) . . ?
O6 S1 C12 108.6(3) . . ?
O5 S1 C12 107.9(3) . . ?
O6 S1 C5 108.4(3) . . ?
O5 S1 C5 107.6(3) . . ?
C12 S1 C5 105.9(3) . . ?
O11 S2 O12 119.5(3) . . ?
O11 S2 C33 108.5(3) . . ?
O12 S2 C33 108.3(3) . . ?
O11 S2 C40 109.2(3) . . ?
O12 S2 C40 107.7(3) . . ?
C33 S2 C40 102.2(3) . . ?
O2 C1 O1 121.6(9) . . ?
O2 C1 C2 119.3(9) . . ?
O1 C1 C2 119.0(8) . . ?
C3 C2 C7 120.3(7) . . ?
C3 C2 C1 120.6(7) . . ?
C7 C2 C1 119.1(7) . . ?
C2 C3 C4 120.5(7) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C5 C4 C3 119.9(7) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 120.1(6) . . ?
C4 C5 S1 121.2(5) . . ?
C6 C5 S1 118.6(5) . . ?
C7 C6 C5 118.4(7) . . ?
C7 C6 H6 120.8 . . ?
C5 C6 H6 120.8 . . ?
C2 C7 C6 120.8(7) . . ?
C2 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
O3 C8 O4 126.0(11) . . ?
O3 C8 C9 118.8(12) . . ?
O4 C8 C9 115.1(12) . . ?
O3 C8 Zn1 52.9(6) . 4_565 ?
O4 C8 Zn1 73.2(7) . 4_565 ?
C9 C8 Zn1 171.6(10) . 4_565 ?
C10 C9 C14 119.5(7) . . ?
C10 C9 C8 119.6(9) . . ?
C14 C9 C8 120.8(9) . . ?
C9 C10 C11 121.3(7) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 H10 119.4 . . ?
C12 C11 C10 118.4(7) . . ?
C12 C11 H11 120.8 . . ?
C10 C11 H11 120.8 . . ?
C13 C12 C11 121.2(6) . . ?
C13 C12 S1 119.4(5) . . ?
C11 C12 S1 119.4(5) . . ?
C12 C13 C14 119.1(7) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 H13 120.4 . . ?
C9 C14 C13 120.4(7) . . ?
C9 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
N1 C15 N2 113.6(7) . . ?
N1 C15 H15 123.2 . . ?
N2 C15 H15 123.2 . . ?
C17 C16 N1 109.4(7) . . ?
C17 C16 H16 125.3 . . ?
N1 C16 H16 125.3 . . ?
C16 C17 N2 106.7(7) . . ?
C16 C17 H17 126.7 . . ?
N2 C17 H17 126.7 . . ?
N2 C18 C19 113.2(7) . . ?
N2 C18 H18A 108.9 . . ?
C19 C18 H18A 108.9 . . ?
N2 C18 H18B 108.9 . . ?
C19 C18 H18B 108.9 . . ?
H18A C18 H18B 107.7 . . ?
C20 C19 C24 117.6(9) . . ?
C20 C19 C18 120.0(9) . . ?
C24 C19 C18 122.4(8) . . ?
C21 C20 C19 121.2(10) . . ?
C21 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C20 C21 C22 120.3(10) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C23 C22 C21 118.2(10) . . ?
C23 C22 H22 120.9 . . ?
C21 C22 H22 120.9 . . ?
C22 C23 C24 122.9(10) . . ?
C22 C23 H23 118.5 . . ?
C24 C23 H23 118.5 . . ?
C23 C24 C19 119.8(8) . . ?
C23 C24 C25 119.3(8) . . ?
C19 C24 C25 120.9(8) . . ?
N3 C25 C24 114.5(7) . . ?
N3 C25 H25A 108.6 . . ?
C24 C25 H25A 108.6 . . ?
N3 C25 H25B 108.6 . . ?
C24 C25 H25B 108.6 . . ?
H25A C25 H25B 107.6 . . ?
N4 C26 N3 113.4(7) . . ?
N4 C26 H26 123.3 . . ?
N3 C26 H26 123.3 . . ?
N3 C27 C28 105.5(7) . . ?
N3 C27 H27 127.3 . . ?
C28 C27 H27 127.3 . . ?
N4 C28 C27 110.9(7) . . ?
N4 C28 H28 124.5 . . ?
C27 C28 H28 124.5 . . ?
O8 C29 O7 125.8(8) . . ?
O8 C29 C30 121.5(8) . . ?
O7 C29 C30 112.7(8) . . ?
C31 C30 C35 120.2(7) . . ?
C31 C30 C29 121.9(7) . . ?
C35 C30 C29 117.9(7) . . ?
C32 C31 C30 121.3(7) . . ?
C32 C31 H31 119.3 . . ?
C30 C31 H31 119.3 . . ?
C31 C32 C33 117.8(7) . . ?
C31 C32 H32 121.1 . . ?
C33 C32 H32 121.1 . . ?
C32 C33 C34 121.4(7) . . ?
C32 C33 S2 119.4(5) . . ?
C34 C33 S2 119.2(5) . . ?
C35 C34 C33 118.6(7) . . ?
C35 C34 H34 120.7 . . ?
C33 C34 H34 120.7 . . ?
C34 C35 C30 120.6(7) . . ?
C34 C35 H35 119.7 . . ?
C30 C35 H35 119.7 . . ?
O10 C36 O9 122.3(7) . . ?
O10 C36 C37 120.8(7) . . ?
O9 C36 C37 116.9(7) . . ?
C38 C37 C42 119.6(6) . . ?
C38 C37 C36 118.5(6) . . ?
C42 C37 C36 121.9(6) . . ?
C39 C38 C37 120.0(7) . . ?
C39 C38 H38 120.0 . . ?
C37 C38 H38 120.0 . . ?
C38 C39 C40 119.4(6) . . ?
C38 C39 H39 120.3 . . ?
C40 C39 H39 120.3 . . ?
C41 C40 C39 121.9(6) . . ?
C41 C40 S2 118.9(5) . . ?
C39 C40 S2 119.1(5) . . ?
C42 C41 C40 118.8(6) . . ?
C42 C41 H41 120.6 . . ?
C40 C41 H41 120.6 . . ?
C41 C42 C37 120.2(6) . . ?
C41 C42 H42 119.9 . . ?
C37 C42 H42 119.9 . . ?
N5 C43 N6 113.4(7) . . ?
N5 C43 H43 123.3 . . ?
N6 C43 H43 123.3 . . ?
C45 C44 N5 109.4(7) . . ?
C45 C44 H44 125.3 . . ?
N5 C44 H44 125.3 . . ?
C44 C45 N6 108.3(7) . . ?
C44 C45 H45 125.8 . . ?
N6 C45 H45 125.8 . . ?
C47 C46 N6 115.1(6) . . ?
C47 C46 H46A 108.5 . . ?
N6 C46 H46A 108.5 . . ?
C47 C46 H46B 108.5 . . ?
N6 C46 H46B 108.5 . . ?
H46A C46 H46B 107.5 . . ?
C52 C47 C48 119.7(9) . . ?
C52 C47 C46 123.6(9) . . ?
C48 C47 C46 116.6(9) . . ?
C49 C48 C47 120.3(11) . . ?
C49 C48 H48 119.9 . . ?
C47 C48 H48 119.9 . . ?
C48 C49 C50 122.0(12) . . ?
C48 C49 H49 119.0 . . ?
C50 C49 H49 119.0 . . ?
C49 C50 C51 117.7(11) . . ?
C49 C50 H50 121.2 . . ?
C51 C50 H50 121.2 . . ?
C50 C51 C52 119.9(10) . . ?
C50 C51 H51 120.0 . . ?
C52 C51 H51 120.0 . . ?
C47 C52 C51 120.4(9) . . ?
C47 C52 C53 120.6(8) . . ?
C51 C52 C53 119.1(8) . . ?
N7 C53 C52 114.4(7) . . ?
N7 C53 H53A 108.7 . . ?
C52 C53 H53A 108.7 . . ?
N7 C53 H53B 108.7 . . ?
C52 C53 H53B 108.7 . . ?
H53A C53 H53B 107.6 . . ?
N8 C54 N7 113.5(7) . . ?
N8 C54 H54 123.2 . . ?
N7 C54 H54 123.2 . . ?
C56 C55 N7 105.6(7) . . ?
C56 C55 H55 127.2 . . ?
N7 C55 H55 127.2 . . ?
C55 C56 N8 110.6(7) . . ?
C55 C56 H56 124.7 . . ?
N8 C56 H56 124.7 . . ?

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
O1 Zn1 N1 C15 166.5(6) . . . . ?
N4 Zn1 N1 C15 -89.1(6) 1_545 . . . ?
O3 Zn1 N1 C15 17.1(8) 4_465 . . . ?
C8 Zn1 N1 C15 27.1(7) 4_465 . . . ?
O1 Zn1 N1 C16 -21.7(7) . . . . ?
N4 Zn1 N1 C16 82.6(6) 1_545 . . . ?
O3 Zn1 N1 C16 -171.2(6) 4_465 . . . ?
C8 Zn1 N1 C16 -161.2(6) 4_465 . . . ?
O7 Zn2 N5 C43 148.4(6) . . . . ?
N8 Zn2 N5 C43 -80.7(6) 1_565 . . . ?
O9 Zn2 N5 C43 37.3(6) 3 . . . ?
O7 Zn2 N5 C44 -44.9(6) . . . . ?
N8 Zn2 N5 C44 86.1(6) 1_565 . . . ?
O9 Zn2 N5 C44 -156.0(6) 3 . . . ?
N1 Zn1 O1 C1 -48.3(8) . . . . ?
N4 Zn1 O1 C1 -151.2(7) 1_545 . . . ?
O3 Zn1 O1 C1 110.5(8) 4_465 . . . ?
C8 Zn1 O1 C1 86.7(9) 4_465 . . . ?
N8 Zn2 O7 C29 27.5(6) 1_565 . . . ?
O9 Zn2 O7 C29 -113.5(5) 3 . . . ?
N5 Zn2 O7 C29 140.8(5) . . . . ?
Zn1 O1 C1 O2 -5.8(16) . . . . ?
Zn1 O1 C1 C2 177.5(6) . . . . ?
O2 C1 C2 C3 21.1(16) . . . . ?
O1 C1 C2 C3 -162.1(9) . . . . ?
O2 C1 C2 C7 -156.5(12) . . . . ?
O1 C1 C2 C7 20.2(13) . . . . ?
C7 C2 C3 C4 0.1(12) . . . . ?
C1 C2 C3 C4 -177.5(8) . . . . ?
C2 C3 C4 C5 2.0(12) . . . . ?
C3 C4 C5 C6 -3.2(11) . . . . ?
C3 C4 C5 S1 177.4(6) . . . . ?
O6 S1 C5 C4 -173.4(5) . . . . ?
O5 S1 C5 C4 -44.9(6) . . . . ?
C12 S1 C5 C4 70.3(6) . . . . ?
O6 S1 C5 C6 7.2(6) . . . . ?
O5 S1 C5 C6 135.7(5) . . . . ?
C12 S1 C5 C6 -109.1(6) . . . . ?
C4 C5 C6 C7 2.2(11) . . . . ?
S1 C5 C6 C7 -178.4(6) . . . . ?
C3 C2 C7 C6 -1.0(12) . . . . ?
C1 C2 C7 C6 176.6(8) . . . . ?
C5 C6 C7 C2 -0.1(12) . . . . ?
Zn1 O3 C8 O4 3.5(14) 4_565 . . . ?
Zn1 O3 C8 C9 -178.4(6) 4_565 . . . ?
O3 C8 C9 C10 -5.8(13) . . . . ?
O4 C8 C9 C10 172.5(9) . . . . ?
Zn1 C8 C9 C10 -15(5) 4_565 . . . ?
O3 C8 C9 C14 171.5(9) . . . . ?
O4 C8 C9 C14 -10.3(13) . . . . ?
Zn1 C8 C9 C14 163(4) 4_565 . . . ?
C14 C9 C10 C11 0.0(12) . . . . ?
C8 C9 C10 C11 177.3(7) . . . . ?
C9 C10 C11 C12 -1.7(11) . . . . ?
C10 C11 C12 C13 3.0(10) . . . . ?
C10 C11 C12 S1 -175.5(6) . . . . ?
O6 S1 C12 C13 -25.1(6) . . . . ?
O5 S1 C12 C13 -154.0(5) . . . . ?
C5 S1 C12 C13 91.1(6) . . . . ?
O6 S1 C12 C11 153.4(5) . . . . ?
O5 S1 C12 C11 24.6(6) . . . . ?
C5 S1 C12 C11 -90.4(6) . . . . ?
C11 C12 C13 C14 -2.7(10) . . . . ?
S1 C12 C13 C14 175.8(5) . . . . ?
C10 C9 C14 C13 0.4(11) . . . . ?
C8 C9 C14 C13 -176.9(7) . . . . ?
C12 C13 C14 C9 1.0(10) . . . . ?
C16 N1 C15 N2 -0.9(9) . . . . ?
Zn1 N1 C15 N2 172.2(5) . . . . ?
C17 N2 C15 N1 0.6(9) . . . . ?
C18 N2 C15 N1 -173.0(7) . . . . ?
C15 N1 C16 C17 0.8(9) . . . . ?
Zn1 N1 C16 C17 -172.5(5) . . . . ?
N1 C16 C17 N2 -0.4(9) . . . . ?
C15 N2 C17 C16 -0.1(9) . . . . ?
C18 N2 C17 C16 174.0(7) . . . . ?
C15 N2 C18 C19 -46.8(11) . . . . ?
C17 N2 C18 C19 140.7(8) . . . . ?
N2 C18 C19 C20 109.2(9) . . . . ?
N2 C18 C19 C24 -69.1(10) . . . . ?
C24 C19 C20 C21 -2.1(12) . . . . ?
C18 C19 C20 C21 179.6(7) . . . . ?
C19 C20 C21 C22 2.0(13) . . . . ?
C20 C21 C22 C23 -0.7(14) . . . . ?
C21 C22 C23 C24 -0.5(14) . . . . ?
C22 C23 C24 C19 0.3(14) . . . . ?
C22 C23 C24 C25 -178.5(9) . . . . ?
C20 C19 C24 C23 0.9(12) . . . . ?
C18 C19 C24 C23 179.2(7) . . . . ?
C20 C19 C24 C25 179.7(7) . . . . ?
C18 C19 C24 C25 -2.0(12) . . . . ?
C26 N3 C25 C24 -92.8(10) . . . . ?
C27 N3 C25 C24 83.9(10) . . . . ?
C23 C24 C25 N3 38.5(11) . . . . ?
C19 C24 C25 N3 -140.3(8) . . . . ?
C28 N4 C26 N3 -1.0(8) . . . . ?
Zn1 N4 C26 N3 175.5(4) 1_565 . . . ?
C27 N3 C26 N4 1.2(8) . . . . ?
C25 N3 C26 N4 178.3(6) . . . . ?
C26 N3 C27 C28 -0.8(8) . . . . ?
C25 N3 C27 C28 -178.1(7) . . . . ?
C26 N4 C28 C27 0.4(8) . . . . ?
Zn1 N4 C28 C27 -176.0(5) 1_565 . . . ?
N3 C27 C28 N4 0.3(8) . . . . ?
Zn2 O7 C29 O8 -11.8(10) . . . . ?
Zn2 O7 C29 C30 165.3(4) . . . . ?
O8 C29 C30 C31 -157.9(7) . . . . ?
O7 C29 C30 C31 24.9(9) . . . . ?
O8 C29 C30 C35 24.4(10) . . . . ?
O7 C29 C30 C35 -152.8(6) . . . . ?
C35 C30 C31 C32 0.6(10) . . . . ?
C29 C30 C31 C32 -177.0(6) . . . . ?
C30 C31 C32 C33 0.7(10) . . . . ?
C31 C32 C33 C34 -2.1(10) . . . . ?
C31 C32 C33 S2 175.2(5) . . . . ?
O11 S2 C33 C32 13.4(6) . . . . ?
O12 S2 C33 C32 144.6(5) . . . . ?
C40 S2 C33 C32 -101.9(5) . . . . ?
O11 S2 C33 C34 -169.2(5) . . . . ?
O12 S2 C33 C34 -38.1(6) . . . . ?
C40 S2 C33 C34 75.4(5) . . . . ?
C32 C33 C34 C35 2.2(10) . . . . ?
S2 C33 C34 C35 -175.1(5) . . . . ?
C33 C34 C35 C30 -0.9(10) . . . . ?
C31 C30 C35 C34 -0.5(10) . . . . ?
C29 C30 C35 C34 177.2(6) . . . . ?
Zn2 O9 C36 O10 -4.2(9) 3_554 . . . ?
Zn2 O9 C36 C37 175.0(5) 3_554 . . . ?
O10 C36 C37 C38 -2.6(11) . . . . ?
O9 C36 C37 C38 178.3(6) . . . . ?
O10 C36 C37 C42 177.9(7) . . . . ?
O9 C36 C37 C42 -1.3(10) . . . . ?
C42 C37 C38 C39 -2.2(10) . . . . ?
C36 C37 C38 C39 178.3(6) . . . . ?
C37 C38 C39 C40 1.0(10) . . . . ?
C38 C39 C40 C41 -0.3(11) . . . . ?
C38 C39 C40 S2 177.2(5) . . . . ?
O11 S2 C40 C41 -42.0(7) . . . . ?
O12 S2 C40 C41 -173.2(6) . . . . ?
C33 S2 C40 C41 72.8(6) . . . . ?
O11 S2 C40 C39 140.4(6) . . . . ?
O12 S2 C40 C39 9.2(7) . . . . ?
C33 S2 C40 C39 -104.8(6) . . . . ?
C39 C40 C41 C42 0.7(11) . . . . ?
S2 C40 C41 C42 -176.8(5) . . . . ?
C40 C41 C42 C37 -1.9(10) . . . . ?
C38 C37 C42 C41 2.7(10) . . . . ?
C36 C37 C42 C41 -177.8(6) . . . . ?
C44 N5 C43 N6 1.2(8) . . . . ?
Zn2 N5 C43 N6 170.4(4) . . . . ?
C45 N6 C43 N5 -0.8(8) . . . . ?
C46 N6 C43 N5 -175.7(6) . . . . ?
C43 N5 C44 C45 -1.1(9) . . . . ?
Zn2 N5 C44 C45 -170.5(5) . . . . ?
N5 C44 C45 N6 0.7(9) . . . . ?
C43 N6 C45 C44 0.0(9) . . . . ?
C46 N6 C45 C44 175.0(7) . . . . ?
C43 N6 C46 C47 -60.4(10) . . . . ?
C45 N6 C46 C47 125.7(8) . . . . ?
N6 C46 C47 C52 -68.5(10) . . . . ?
N6 C46 C47 C48 113.3(9) . . . . ?
C52 C47 C48 C49 3.0(14) . . . . ?
C46 C47 C48 C49 -178.7(9) . . . . ?
C47 C48 C49 C50 -2.3(18) . . . . ?
C48 C49 C50 C51 0.5(18) . . . . ?
C49 C50 C51 C52 0.6(16) . . . . ?
C48 C47 C52 C51 -1.9(12) . . . . ?
C46 C47 C52 C51 179.9(7) . . . . ?
C48 C47 C52 C53 178.6(8) . . . . ?
C46 C47 C52 C53 0.4(12) . . . . ?
C50 C51 C52 C47 0.1(13) . . . . ?
C50 C51 C52 C53 179.6(9) . . . . ?
C54 N7 C53 C52 -95.3(10) . . . . ?
C55 N7 C53 C52 76.6(10) . . . . ?
C47 C52 C53 N7 -147.3(8) . . . . ?
C51 C52 C53 N7 33.3(11) . . . . ?
C56 N8 C54 N7 -0.3(9) . . . . ?
Zn2 N8 C54 N7 -177.3(5) 1_545 . . . ?
C55 N7 C54 N8 1.9(10) . . . . ?
C53 N7 C54 N8 175.0(7) . . . . ?
C54 N7 C55 C56 -2.6(9) . . . . ?
C53 N7 C55 C56 -175.9(8) . . . . ?
N7 C55 C56 N8 2.5(10) . . . . ?
C54 N8 C56 C55 -1.4(9) . . . . ?
Zn2 N8 C56 C55 175.5(6) 1_545 . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.10
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.325
_refine_diff_density_rms         0.072

#=====end


# Attachment 'CEC0818-revised.cif'

data_CEC001
_database_code_depnum_ccdc_archive 'CCDC 692049'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H22 N4 O6 S Zn'
_chemical_formula_sum            'C28 H22 N4 O6 S Zn'
_chemical_formula_weight         607.93

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           Orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'

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

_cell_length_a                   8.7404(8)
_cell_length_b                   11.3039(10)
_cell_length_c                   27.252(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2692.5(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4471
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      25.33

_exptl_crystal_description       platelet
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1248
_exptl_absorpt_coefficient_mu    1.040
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8035
_exptl_absorpt_correction_T_max  0.8349
_exptl_absorpt_process_details   'SADABS(Bruker, 2000)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart Aepex CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13256
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_av_sigmaI/netI    0.0457
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.49
_diffrn_reflns_theta_max         25.05
_reflns_number_total             4749
_reflns_number_gt                4164
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2000)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  SHELXTL
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_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^)+(0.0267P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.006(10)
_refine_ls_number_reflns         4749
_refine_ls_number_parameters     361
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0306
_refine_ls_wR_factor_ref         0.0660
_refine_ls_wR_factor_gt          0.0638
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.007
_refine_ls_shift/su_max          0.003
_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 1.06681(3) 1.00329(3) 0.868002(10) 0.03552(9) Uani 1 1 d . . .
N1 N 1.2027(3) 0.1480(2) 0.87924(8) 0.0397(6) Uani 1 1 d . . .
N2 N 1.3805(3) 0.28146(18) 0.86537(10) 0.0428(6) Uani 1 1 d . . .
N3 N 1.2119(3) 0.8704(2) 0.88244(8) 0.0405(6) Uani 1 1 d . . .
N4 N 1.3064(3) 0.6915(2) 0.87684(9) 0.0485(7) Uani 1 1 d . . .
O1 O 0.8951(2) 1.03555(16) 0.91066(7) 0.0516(6) Uani 1 1 d . . .
O2 O 0.8609(3) 0.84079(19) 0.91424(8) 0.0636(7) Uani 1 1 d . . .
O3 O 0.5128(3) 1.16302(18) 1.28652(7) 0.0604(6) Uani 1 1 d . . .
O4 O 0.4476(2) 0.97407(15) 1.29754(6) 0.0469(5) Uani 1 1 d . . .
O5 O 0.2213(2) 1.13622(16) 1.04522(7) 0.0445(5) Uani 1 1 d . . .
O6 O 0.1862(2) 0.92043(17) 1.05503(7) 0.0450(5) Uani 1 1 d . . .
S1 S 0.28375(8) 1.02242(6) 1.05840(2) 0.03429(16) Uani 1 1 d . . .
C1 C 0.8283(3) 0.9420(3) 0.92676(10) 0.0434(8) Uani 1 1 d . . .
C2 C 0.7009(3) 0.9633(2) 0.96306(9) 0.0340(6) Uani 1 1 d . . .
C3 C 0.6455(3) 1.0768(2) 0.97077(10) 0.0393(7) Uani 1 1 d . . .
H3 H 0.6927 1.1409 0.9557 0.047 Uiso 1 1 calc R . .
C4 C 0.5198(3) 1.0949(2) 1.00092(10) 0.0374(7) Uani 1 1 d . . .
H4 H 0.4832 1.1711 1.0064 0.045 Uiso 1 1 calc R . .
C5 C 0.4494(3) 0.9988(2) 1.02286(8) 0.0323(5) Uani 1 1 d . . .
C6 C 0.5065(3) 0.8844(2) 1.01679(10) 0.0356(7) Uani 1 1 d . . .
H6 H 0.4610 0.8204 1.0325 0.043 Uiso 1 1 calc R . .
C7 C 0.6326(3) 0.8685(2) 0.98670(10) 0.0363(7) Uani 1 1 d . . .
H7 H 0.6722 0.7929 0.9823 0.044 Uiso 1 1 calc R . .
C8 C 0.4697(3) 1.0668(3) 1.27127(10) 0.0425(7) Uani 1 1 d . . .
C9 C 0.4343(4) 1.0521(2) 1.21707(10) 0.0367(7) Uani 1 1 d . . .
C10 C 0.4429(3) 1.1497(2) 1.18599(10) 0.0392(7) Uani 1 1 d . . .
H10 H 0.4778 1.2216 1.1982 0.047 Uiso 1 1 calc R . .
C11 C 0.4002(3) 1.1413(2) 1.13726(10) 0.0365(7) Uani 1 1 d . . .
H11 H 0.4051 1.2069 1.1167 0.044 Uiso 1 1 calc R . .
C12 C 0.3500(3) 1.0328(2) 1.11957(9) 0.0320(6) Uani 1 1 d . . .
C13 C 0.3434(3) 0.9333(2) 1.14932(10) 0.0390(7) Uani 1 1 d . . .
H13 H 0.3111 0.8609 1.1368 0.047 Uiso 1 1 calc R . .
C14 C 0.3863(3) 0.9442(2) 1.19837(11) 0.0410(8) Uani 1 1 d . . .
H14 H 0.3828 0.8784 1.2188 0.049 Uiso 1 1 calc R . .
C15 C 1.2900(4) 0.1981(2) 0.84604(11) 0.0443(7) Uani 1 1 d . . .
H15 H 1.2890 0.1781 0.8129 0.053 Uiso 1 1 calc R . .
C16 C 1.2395(4) 0.2030(3) 0.92256(11) 0.0527(9) Uani 1 1 d . . .
H16 H 1.1963 0.1863 0.9530 0.063 Uiso 1 1 calc R . .
C17 C 1.3479(4) 0.2848(3) 0.91390(13) 0.0598(10) Uani 1 1 d . . .
H17 H 1.3923 0.3346 0.9370 0.072 Uiso 1 1 calc R . .
C18 C 1.4960(4) 0.3528(3) 0.83906(13) 0.0590(10) Uani 1 1 d . . .
H18A H 1.5681 0.2998 0.8233 0.071 Uiso 1 1 calc R . .
H18B H 1.5523 0.3998 0.8627 0.071 Uiso 1 1 calc R . .
C19 C 1.4287(4) 0.4342(2) 0.80080(13) 0.0500(8) Uani 1 1 d . . .
C20 C 1.4479(5) 0.4074(3) 0.75137(15) 0.0728(11) Uani 1 1 d . . .
H20 H 1.5023 0.3399 0.7426 0.087 Uiso 1 1 calc R . .
C21 C 1.3887(5) 0.4779(4) 0.71544(15) 0.0834(13) Uani 1 1 d . . .
H21 H 1.4017 0.4578 0.6826 0.100 Uiso 1 1 calc R . .
C22 C 1.3106(5) 0.5775(3) 0.72768(14) 0.0659(10) Uani 1 1 d . . .
H22 H 1.2709 0.6257 0.7031 0.079 Uiso 1 1 calc R . .
C23 C 1.2899(4) 0.6073(3) 0.77601(13) 0.0572(9) Uani 1 1 d . . .
H23 H 1.2365 0.6759 0.7839 0.069 Uiso 1 1 calc R . .
C24 C 1.3481(3) 0.5362(2) 0.81349(12) 0.0457(8) Uani 1 1 d . . .
C25 C 1.3170(4) 0.5649(2) 0.86684(13) 0.0626(9) Uani 1 1 d . . .
H25A H 1.2219 0.5274 0.8766 0.075 Uiso 1 1 calc R . .
H25B H 1.3982 0.5316 0.8868 0.075 Uiso 1 1 calc R . .
C26 C 1.4266(4) 0.7653(3) 0.88762(12) 0.0632(10) Uani 1 1 d . . .
H26 H 1.5285 0.7439 0.8918 0.076 Uiso 1 1 calc R . .
C27 C 1.3665(4) 0.8751(3) 0.89099(12) 0.0564(9) Uani 1 1 d . . .
H27 H 1.4216 0.9435 0.8980 0.068 Uiso 1 1 calc R . .
C28 C 1.1815(4) 0.7587(2) 0.87456(11) 0.0471(8) Uani 1 1 d . . .
H28 H 1.0840 0.7297 0.8681 0.057 Uiso 1 1 calc R . .

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
Zn1 0.03274(16) 0.03673(17) 0.03710(17) 0.00123(17) 0.00599(14) 0.00167(17)
N1 0.0385(15) 0.0365(12) 0.0441(17) -0.0019(11) 0.0008(13) 0.0024(12)
N2 0.0325(14) 0.0332(12) 0.0629(17) -0.0003(13) -0.0106(14) 0.0011(10)
N3 0.0349(15) 0.0413(14) 0.0454(17) -0.0004(11) 0.0014(12) 0.0017(12)
N4 0.0500(17) 0.0373(13) 0.0583(18) 0.0013(12) 0.0023(14) 0.0113(13)
O1 0.0462(13) 0.0464(12) 0.0623(14) 0.0059(10) 0.0241(11) 0.0039(10)
O2 0.0645(16) 0.0480(13) 0.0783(16) -0.0040(12) 0.0360(13) 0.0108(12)
O3 0.0833(18) 0.0517(13) 0.0463(13) -0.0072(11) -0.0052(12) -0.0114(13)
O4 0.0579(13) 0.0449(12) 0.0380(11) 0.0039(9) -0.0004(10) 0.0005(11)
O5 0.0441(13) 0.0456(11) 0.0439(12) 0.0019(9) 0.0012(10) 0.0170(11)
O6 0.0333(12) 0.0521(11) 0.0497(12) -0.0007(10) 0.0043(10) -0.0093(10)
S1 0.0292(3) 0.0405(4) 0.0333(3) -0.0006(3) 0.0043(3) 0.0031(3)
C1 0.0348(18) 0.0530(19) 0.0424(18) 0.0049(15) 0.0071(14) 0.0054(15)
C2 0.0309(15) 0.0384(16) 0.0326(15) -0.0008(12) 0.0050(12) -0.0005(13)
C3 0.0413(19) 0.0301(15) 0.0465(18) 0.0059(14) 0.0113(15) -0.0026(14)
C4 0.0384(19) 0.0287(14) 0.0450(17) -0.0049(13) 0.0081(14) 0.0031(13)
C5 0.0325(14) 0.0346(13) 0.0299(12) -0.0022(13) 0.0075(11) 0.0000(16)
C6 0.0399(18) 0.0308(14) 0.0363(17) 0.0035(12) 0.0077(14) 0.0002(13)
C7 0.0362(17) 0.0294(14) 0.0433(18) 0.0020(13) 0.0052(14) 0.0078(13)
C8 0.042(2) 0.0477(18) 0.0381(18) -0.0062(15) 0.0023(14) 0.0033(15)
C9 0.0361(17) 0.0376(14) 0.0364(16) 0.0003(12) 0.0056(14) 0.0016(14)
C10 0.0384(17) 0.0365(15) 0.0426(17) -0.0045(13) 0.0052(14) -0.0045(15)
C11 0.0366(17) 0.0352(14) 0.0376(16) 0.0037(13) 0.0057(13) -0.0016(12)
C12 0.0257(14) 0.0394(15) 0.0308(15) 0.0006(11) 0.0059(11) 0.0037(11)
C13 0.0450(19) 0.0326(15) 0.0395(18) -0.0022(13) 0.0036(13) 0.0045(14)
C14 0.050(2) 0.0334(15) 0.0394(17) 0.0055(13) 0.0042(14) 0.0010(14)
C15 0.0414(18) 0.0388(16) 0.0525(19) -0.0084(14) -0.0024(16) -0.0050(15)
C16 0.074(3) 0.0449(18) 0.0389(18) -0.0008(14) -0.0054(17) -0.0006(18)
C17 0.077(3) 0.0456(19) 0.057(2) -0.0042(17) -0.025(2) -0.0087(19)
C18 0.0293(17) 0.0417(17) 0.106(3) 0.0022(19) -0.0006(18) -0.0001(15)
C19 0.0320(17) 0.0359(16) 0.082(2) 0.0022(16) 0.0112(18) -0.0073(15)
C20 0.072(3) 0.053(2) 0.093(3) -0.015(2) 0.027(3) 0.001(2)
C21 0.101(3) 0.073(3) 0.076(3) -0.005(2) 0.029(2) -0.011(3)
C22 0.068(3) 0.063(2) 0.067(3) 0.012(2) 0.006(2) -0.016(2)
C23 0.051(2) 0.0485(19) 0.072(2) 0.0054(17) 0.0046(19) -0.0003(17)
C24 0.0371(17) 0.0338(16) 0.066(2) 0.0026(14) 0.0060(15) -0.0041(13)
C25 0.078(3) 0.0387(17) 0.072(2) 0.0104(18) 0.004(2) 0.0173(18)
C26 0.044(2) 0.061(2) 0.085(3) -0.0113(18) -0.018(2) 0.017(2)
C27 0.041(2) 0.053(2) 0.075(2) -0.0119(18) -0.0150(17) 0.0051(16)
C28 0.0377(19) 0.0422(17) 0.061(2) 0.0032(16) 0.0035(16) -0.0022(14)

_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 1.9330(19) . ?
Zn1 O4 1.9414(18) 2_674 ?
Zn1 N3 2.005(2) . ?
Zn1 N1 2.044(2) 1_565 ?
N1 C15 1.312(4) . ?
N1 C16 1.372(3) . ?
N1 Zn1 2.044(2) 1_545 ?
N2 C15 1.338(3) . ?
N2 C17 1.354(4) . ?
N2 C18 1.478(4) . ?
N3 C28 1.307(3) . ?
N3 C27 1.373(4) . ?
N4 C28 1.332(4) . ?
N4 C26 1.373(4) . ?
N4 C25 1.459(4) . ?
O1 C1 1.285(3) . ?
O2 C1 1.227(3) . ?
O3 C8 1.224(3) . ?
O4 C8 1.284(3) . ?
O4 Zn1 1.9414(18) 2_675 ?
O5 S1 1.4429(19) . ?
O6 S1 1.437(2) . ?
S1 C5 1.762(2) . ?
S1 C12 1.769(3) . ?
C1 C2 1.509(4) . ?
C2 C7 1.385(3) . ?
C2 C3 1.387(4) . ?
C3 C4 1.387(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.384(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.396(3) . ?
C6 C7 1.386(4) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.518(4) . ?
C9 C14 1.387(4) . ?
C9 C10 1.392(3) . ?
C10 C11 1.383(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.389(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.388(4) . ?
C13 C14 1.394(4) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.345(4) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.510(4) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.391(5) . ?
C19 C24 1.394(4) . ?
C20 C21 1.365(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.358(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.372(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.396(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.514(4) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.351(4) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?

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 121.31(9) . 2_674 ?
O1 Zn1 N3 120.94(9) . . ?
O4 Zn1 N3 109.51(8) 2_674 . ?
O1 Zn1 N1 102.14(9) . 1_565 ?
O4 Zn1 N1 94.62(9) 2_674 1_565 ?
N3 Zn1 N1 101.69(9) . 1_565 ?
C15 N1 C16 105.2(3) . . ?
C15 N1 Zn1 125.45(19) . 1_545 ?
C16 N1 Zn1 128.8(2) . 1_545 ?
C15 N2 C17 106.3(3) . . ?
C15 N2 C18 126.7(3) . . ?
C17 N2 C18 127.1(3) . . ?
C28 N3 C27 105.4(3) . . ?
C28 N3 Zn1 124.2(2) . . ?
C27 N3 Zn1 128.8(2) . . ?
C28 N4 C26 106.9(2) . . ?
C28 N4 C25 127.1(3) . . ?
C26 N4 C25 125.9(3) . . ?
C1 O1 Zn1 113.77(17) . . ?
C8 O4 Zn1 116.97(17) . 2_675 ?
O6 S1 O5 118.36(12) . . ?
O6 S1 C5 109.32(12) . . ?
O5 S1 C5 107.99(12) . . ?
O6 S1 C12 107.94(12) . . ?
O5 S1 C12 107.41(12) . . ?
C5 S1 C12 105.03(12) . . ?
O2 C1 O1 124.5(3) . . ?
O2 C1 C2 120.2(3) . . ?
O1 C1 C2 115.3(3) . . ?
C7 C2 C3 119.6(2) . . ?
C7 C2 C1 120.0(2) . . ?
C3 C2 C1 120.3(2) . . ?
C4 C3 C2 120.2(3) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C5 C4 C3 119.5(2) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C4 C5 C6 121.1(2) . . ?
C4 C5 S1 118.95(19) . . ?
C6 C5 S1 119.9(2) . . ?
C7 C6 C5 118.3(3) . . ?
C7 C6 H6 120.9 . . ?
C5 C6 H6 120.9 . . ?
C2 C7 C6 121.2(3) . . ?
C2 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
O3 C8 O4 125.6(3) . . ?
O3 C8 C9 119.3(3) . . ?
O4 C8 C9 115.0(2) . . ?
C14 C9 C10 119.3(2) . . ?
C14 C9 C8 121.0(2) . . ?
C10 C9 C8 119.6(2) . . ?
C11 C10 C9 121.0(3) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C10 C11 C12 118.6(2) . . ?
C10 C11 H11 120.7 . . ?
C12 C11 H11 120.7 . . ?
C13 C12 C11 121.8(2) . . ?
C13 C12 S1 118.9(2) . . ?
C11 C12 S1 119.30(19) . . ?
C12 C13 C14 118.5(3) . . ?
C12 C13 H13 120.8 . . ?
C14 C13 H13 120.8 . . ?
C9 C14 C13 120.8(2) . . ?
C9 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
N1 C15 N2 112.1(3) . . ?
N1 C15 H15 124.0 . . ?
N2 C15 H15 124.0 . . ?
C17 C16 N1 109.0(3) . . ?
C17 C16 H16 125.5 . . ?
N1 C16 H16 125.5 . . ?
C16 C17 N2 107.5(3) . . ?
C16 C17 H17 126.3 . . ?
N2 C17 H17 126.3 . . ?
N2 C18 C19 113.7(2) . . ?
N2 C18 H18A 108.8 . . ?
C19 C18 H18A 108.8 . . ?
N2 C18 H18B 108.8 . . ?
C19 C18 H18B 108.8 . . ?
H18A C18 H18B 107.7 . . ?
C20 C19 C24 118.8(3) . . ?
C20 C19 C18 119.2(3) . . ?
C24 C19 C18 122.0(3) . . ?
C21 C20 C19 121.4(3) . . ?
C21 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
C22 C21 C20 119.9(4) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 C23 120.4(4) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C22 C23 C24 120.9(3) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C19 C24 C23 118.6(3) . . ?
C19 C24 C25 120.4(3) . . ?
C23 C24 C25 120.9(3) . . ?
N4 C25 C24 113.6(3) . . ?
N4 C25 H25A 108.8 . . ?
C24 C25 H25A 108.8 . . ?
N4 C25 H25B 108.8 . . ?
C24 C25 H25B 108.8 . . ?
H25A C25 H25B 107.7 . . ?
C27 C26 N4 106.0(3) . . ?
C27 C26 H26 127.0 . . ?
N4 C26 H26 127.0 . . ?
C26 C27 N3 109.5(3) . . ?
C26 C27 H27 125.2 . . ?
N3 C27 H27 125.2 . . ?
N3 C28 N4 112.1(3) . . ?
N3 C28 H28 123.9 . . ?
N4 C28 H28 123.9 . . ?

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
O1 Zn1 N3 C28 76.5(3) . . . . ?
O4 Zn1 N3 C28 -72.3(3) 2_674 . . . ?
N1 Zn1 N3 C28 -171.6(2) 1_565 . . . ?
O1 Zn1 N3 C27 -119.9(3) . . . . ?
O4 Zn1 N3 C27 91.4(3) 2_674 . . . ?
N1 Zn1 N3 C27 -7.9(3) 1_565 . . . ?
O4 Zn1 O1 C1 105.4(2) 2_674 . . . ?
N3 Zn1 O1 C1 -39.8(2) . . . . ?
N1 Zn1 O1 C1 -151.5(2) 1_565 . . . ?
Zn1 O1 C1 O2 -4.8(4) . . . . ?
Zn1 O1 C1 C2 175.78(18) . . . . ?
O2 C1 C2 C7 7.6(4) . . . . ?
O1 C1 C2 C7 -172.9(3) . . . . ?
O2 C1 C2 C3 -168.6(3) . . . . ?
O1 C1 C2 C3 10.9(4) . . . . ?
C7 C2 C3 C4 -1.8(4) . . . . ?
C1 C2 C3 C4 174.4(3) . . . . ?
C2 C3 C4 C5 -0.6(4) . . . . ?
C3 C4 C5 C6 2.7(4) . . . . ?
C3 C4 C5 S1 -176.6(2) . . . . ?
O6 S1 C5 C4 148.7(2) . . . . ?
O5 S1 C5 C4 18.7(2) . . . . ?
C12 S1 C5 C4 -95.7(2) . . . . ?
O6 S1 C5 C6 -30.6(2) . . . . ?
O5 S1 C5 C6 -160.6(2) . . . . ?
C12 S1 C5 C6 85.0(2) . . . . ?
C4 C5 C6 C7 -2.3(4) . . . . ?
S1 C5 C6 C7 177.0(2) . . . . ?
C3 C2 C7 C6 2.1(4) . . . . ?
C1 C2 C7 C6 -174.1(3) . . . . ?
C5 C6 C7 C2 -0.1(4) . . . . ?
Zn1 O4 C8 O3 15.7(4) 2_675 . . . ?
Zn1 O4 C8 C9 -162.85(18) 2_675 . . . ?
O3 C8 C9 C14 179.5(3) . . . . ?
O4 C8 C9 C14 -1.9(4) . . . . ?
O3 C8 C9 C10 -3.6(4) . . . . ?
O4 C8 C9 C10 175.0(3) . . . . ?
C14 C9 C10 C11 1.9(5) . . . . ?
C8 C9 C10 C11 -175.1(3) . . . . ?
C9 C10 C11 C12 -0.7(4) . . . . ?
C10 C11 C12 C13 -0.8(4) . . . . ?
C10 C11 C12 S1 176.1(2) . . . . ?
O6 S1 C12 C13 19.3(2) . . . . ?
O5 S1 C12 C13 147.9(2) . . . . ?
C5 S1 C12 C13 -97.3(2) . . . . ?
O6 S1 C12 C11 -157.7(2) . . . . ?
O5 S1 C12 C11 -29.0(2) . . . . ?
C5 S1 C12 C11 85.7(2) . . . . ?
C11 C12 C13 C14 1.1(4) . . . . ?
S1 C12 C13 C14 -175.8(2) . . . . ?
C10 C9 C14 C13 -1.6(5) . . . . ?
C8 C9 C14 C13 175.3(3) . . . . ?
C12 C13 C14 C9 0.1(4) . . . . ?
C16 N1 C15 N2 0.2(3) . . . . ?
Zn1 N1 C15 N2 -172.01(19) 1_545 . . . ?
C17 N2 C15 N1 -0.4(3) . . . . ?
C18 N2 C15 N1 178.0(2) . . . . ?
C15 N1 C16 C17 0.1(3) . . . . ?
Zn1 N1 C16 C17 171.9(2) 1_545 . . . ?
N1 C16 C17 N2 -0.3(4) . . . . ?
C15 N2 C17 C16 0.4(4) . . . . ?
C18 N2 C17 C16 -177.9(3) . . . . ?
C15 N2 C18 C19 64.8(4) . . . . ?
C17 N2 C18 C19 -117.2(3) . . . . ?
N2 C18 C19 C20 -107.3(4) . . . . ?
N2 C18 C19 C24 73.0(4) . . . . ?
C24 C19 C20 C21 -0.5(5) . . . . ?
C18 C19 C20 C21 179.7(3) . . . . ?
C19 C20 C21 C22 0.8(6) . . . . ?
C20 C21 C22 C23 -0.4(6) . . . . ?
C21 C22 C23 C24 -0.2(6) . . . . ?
C20 C19 C24 C23 -0.1(4) . . . . ?
C18 C19 C24 C23 179.7(3) . . . . ?
C20 C19 C24 C25 176.6(3) . . . . ?
C18 C19 C24 C25 -3.7(4) . . . . ?
C22 C23 C24 C19 0.4(5) . . . . ?
C22 C23 C24 C25 -176.2(3) . . . . ?
C28 N4 C25 C24 88.6(4) . . . . ?
C26 N4 C25 C24 -87.2(4) . . . . ?
C19 C24 C25 N4 150.2(3) . . . . ?
C23 C24 C25 N4 -33.2(5) . . . . ?
C28 N4 C26 C27 -0.4(4) . . . . ?
C25 N4 C26 C27 176.1(3) . . . . ?
N4 C26 C27 N3 -0.1(4) . . . . ?
C28 N3 C27 C26 0.5(4) . . . . ?
Zn1 N3 C27 C26 -165.5(2) . . . . ?
C27 N3 C28 N4 -0.8(4) . . . . ?
Zn1 N3 C28 N4 166.1(2) . . . . ?
C26 N4 C28 N3 0.7(4) . . . . ?
C25 N4 C28 N3 -175.7(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.338
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.041