# Electronic Supplementary Material for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Yuan-Gen Yao'
_publ_contact_author_email       YYG@FJIRSM.AC.CN

_publ_section_title              
;
Trapping In Situ Scission Products
of C-O Ester Bonds By Unique Coordination Supramolecular Architectures
;
loop_
_publ_author_name
'Yuan-Gen Yao.'
'Xin-Yi Cao.'
'Jian-Kai Cheng.'
'Zhao-Ji Li.'
'Qi-Pu Lin.'
;
Ye-Yan Qin
;
'Rui-Bo Zhang.'

# Attachment 'Complex_1_new.cif'

data_a
_database_code_depnum_ccdc_archive 'CCDC 711394'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C332 H250 N16 O65 Zn8'
_chemical_formula_weight         6026.44

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   16.023(6)
_cell_length_b                   17.455(6)
_cell_length_c                   25.036(9)
_cell_angle_alpha                93.065(6)
_cell_angle_beta                 101.971(5)
_cell_angle_gamma                100.061(2)
_cell_volume                     6715(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    133.1500
_cell_measurement_reflns_used    11994
_cell_measurement_theta_min      2.5628
_cell_measurement_theta_max      27.4797

_exptl_crystal_description       Prism
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.1800
_exptl_crystal_size_mid          0.1600
_exptl_crystal_size_min          0.0600
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3114
_exptl_absorpt_coefficient_mu    0.793
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8205
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean none
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            53123
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_av_sigmaI/netI    0.1000
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.18
_diffrn_reflns_theta_max         27.47
_reflns_number_total             30313
_reflns_number_gt                18126
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1578P)²+12.6140P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         30313
_refine_ls_number_parameters     1853
_refine_ls_number_restraints     241
_refine_ls_R_factor_all          0.1557
_refine_ls_R_factor_gt           0.1052
_refine_ls_wR_factor_ref         0.3283
_refine_ls_wR_factor_gt          0.2774
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.099
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.77782(4) 0.60994(3) 0.27756(3) 0.03053(17) Uani 1 1 d . . .
Zn2 Zn 0.22659(4) 0.14596(4) -0.02738(3) 0.03191(18) Uani 1 1 d . . .
Zn3 Zn 0.76747(5) 0.08018(4) 0.76673(3) 0.0404(2) Uani 1 1 d . . .
Zn4 Zn 0.23480(4) -0.33737(4) 0.48491(3) 0.03264(18) Uani 1 1 d . . .
O1 O 0.6466(3) 0.6459(2) 0.26422(17) 0.0434(10) Uani 1 1 d . . .
O2 O 0.7402(3) 0.6718(2) 0.21166(17) 0.0418(10) Uani 1 1 d . . .
O3 O 0.2255(4) 0.2710(3) 0.03414(19) 0.0605(14) Uani 1 1 d . . .
O4 O 0.2583(3) 0.2533(2) -0.04634(18) 0.0413(10) Uani 1 1 d . . .
O5 O 0.4081(3) 0.7784(3) 0.07060(18) 0.0496(11) Uani 1 1 d . . .
O6 O 0.2963(4) 0.6256(3) -0.0148(2) 0.0644(15) Uani 1 1 d . . .
O7 O 0.3526(3) 0.1063(3) -0.01307(19) 0.0563(13) Uani 1 1 d . . .
O8 O 0.2619(3) 0.0860(3) 0.04111(18) 0.0464(11) Uani 1 1 d . . .
O9 O 0.7864(3) 0.4867(2) 0.21767(18) 0.0511(12) Uani 1 1 d . . .
O10 O 0.7484(3) 0.5029(2) 0.29722(17) 0.0358(9) Uani 1 1 d . . .
O11 O 0.5951(3) -0.0134(2) 0.18564(14) 0.0356(9) Uani 1 1 d . . .
O12 O 0.7201(3) 0.1333(2) 0.27021(16) 0.0403(10) Uani 1 1 d . . .
O13 O 0.2377(5) -0.2130(3) 0.54302(19) 0.080(2) Uani 1 1 d . . .
O14 O 0.2626(3) -0.2320(2) 0.46090(18) 0.0407(10) Uani 1 1 d . . .
O15 O 0.6356(3) 0.1078(3) 0.7501(2) 0.0552(13) Uani 1 1 d . . .
O16 O 0.7336(3) 0.1447(2) 0.70186(17) 0.0414(10) Uani 1 1 d . . .
O17 O 0.4091(3) 0.2672(3) 0.56628(17) 0.0441(10) Uani 1 1 d . . .
O18 O 0.2865(4) 0.1365(2) 0.48157(17) 0.0638(16) Uani 1 1 d . . .
O19 O 0.7684(4) -0.0480(3) 0.70802(19) 0.0564(13) Uani 1 1 d . . .
O20 O 0.7397(3) -0.0256(2) 0.78965(17) 0.0390(9) Uani 1 1 d . . .
O21 O 0.2645(3) -0.4116(3) 0.54879(17) 0.0468(11) Uani 1 1 d . . .
O22 O 0.3616(3) -0.3692(3) 0.50180(19) 0.0510(12) Uani 1 1 d . . .
O23 O 0.7076(5) -0.3995(3) 0.7643(3) 0.086(2) Uani 1 1 d . . .
O24 O 0.5914(3) -0.5394(3) 0.67597(17) 0.0433(10) Uani 1 1 d . . .
O26 O 0.0133(5) -0.3182(4) 0.7609(2) 0.1181(17) Uani 1 1 d DU . .
O27 O 0.0268(7) -0.1073(8) 0.5644(4) 0.229(7) Uani 1 1 d D . .
O28 O -0.0636(6) -0.0499(5) 0.6047(3) 0.127(2) Uani 1 1 d DU . .
H28 H -0.0458 -0.0110 0.5904 0.190 Uiso 1 1 calc R . .
O29 O 0.4395(7) 0.2535(5) 0.0443(2) 0.161(4) Uani 1 1 d DU . .
H29 H 0.4206 0.2102 0.0276 0.241 Uiso 1 1 calc R . .
O30 O 0.5089(4) 0.2741(3) 0.27772(18) 0.092(2) Uani 1 1 d DU . .
O31 O 0.5100(4) 0.0905(4) 0.4871(3) 0.101(2) Uani 1 1 d U . .
O32 O 0.4877(4) -0.0109(4) 0.4254(3) 0.101(2) Uani 1 1 d U . .
H32 H 0.4878 -0.0357 0.4523 0.152 Uiso 1 1 calc R . .
N1 N 0.9120(3) 0.6423(3) 0.2824(2) 0.0359(11) Uani 1 1 d . . .
N2 N 0.8186(3) 0.6825(2) 0.35260(19) 0.0332(10) Uani 1 1 d . . .
N3 N 0.0935(3) 0.1168(3) -0.02911(19) 0.0351(11) Uani 1 1 d . . .
N4 N 0.1821(3) 0.0725(3) -0.10211(19) 0.0323(10) Uani 1 1 d . . .
N5 N 0.9003(4) 0.1101(3) 0.7683(2) 0.0481(14) Uani 1 1 d . . .
N6 N 0.8118(3) 0.1537(3) 0.8407(2) 0.0389(11) Uani 1 1 d . . .
N7 N 0.1018(3) -0.3659(3) 0.4846(2) 0.0386(11) Uani 1 1 d . . .
N8 N 0.1884(3) -0.4092(3) 0.40953(19) 0.0313(10) Uani 1 1 d . . .
C1 C 0.6662(4) 0.6724(3) 0.2214(2) 0.0356(12) Uani 1 1 d . . .
C2 C 0.6015(3) 0.7055(3) 0.1818(2) 0.0285(11) Uani 1 1 d . . .
C3 C 0.6203(4) 0.7325(4) 0.1348(2) 0.0413(14) Uani 1 1 d . . .
H3A H 0.6758 0.7340 0.1286 0.050 Uiso 1 1 calc R . .
C4 C 0.5586(4) 0.7577(4) 0.0962(3) 0.0500(17) Uani 1 1 d . . .
H4A H 0.5721 0.7750 0.0640 0.060 Uiso 1 1 calc R . .
C5 C 0.4763(4) 0.7569(4) 0.1057(2) 0.0390(13) Uani 1 1 d . . .
C6 C 0.4574(4) 0.7329(4) 0.1548(3) 0.0445(15) Uani 1 1 d . . .
H6A H 0.4030 0.7338 0.1621 0.053 Uiso 1 1 calc R . .
C7 C 0.5197(4) 0.7080(4) 0.1921(3) 0.0443(15) Uani 1 1 d . . .
H7A H 0.5073 0.6924 0.2250 0.053 Uiso 1 1 calc R . .
C8 C 0.4225(5) 0.7868(5) 0.0147(3) 0.061(2) Uani 1 1 d . . .
H8A H 0.4369 0.7394 0.0000 0.073 Uiso 1 1 calc R . .
H8B H 0.4697 0.8301 0.0150 0.073 Uiso 1 1 calc R . .
C9 C 0.3390(4) 0.8018(4) -0.0195(2) 0.0408(14) Uani 1 1 d . . .
C10 C 0.3154(5) 0.8745(4) -0.0173(3) 0.0449(15) Uani 1 1 d . . .
H10A H 0.3517 0.9150 0.0067 0.054 Uiso 1 1 calc R . .
C11 C 0.2419(5) 0.8885(4) -0.0488(3) 0.0479(16) Uani 1 1 d . . .
H11A H 0.2285 0.9381 -0.0460 0.057 Uiso 1 1 calc R . .
C12 C 0.1872(4) 0.8321(4) -0.0843(3) 0.0477(16) Uani 1 1 d . . .
H12A H 0.1369 0.8429 -0.1061 0.057 Uiso 1 1 calc R . .
C13 C 0.2063(4) 0.7585(4) -0.0882(3) 0.0488(16) Uani 1 1 d . . .
H13A H 0.1680 0.7192 -0.1122 0.059 Uiso 1 1 calc R . .
C14 C 0.2830(5) 0.7419(3) -0.0563(3) 0.0457(15) Uani 1 1 d . . .
C15 C 0.2996(6) 0.6597(4) -0.0641(3) 0.0575(19) Uani 1 1 d . . .
H15A H 0.2558 0.6297 -0.0941 0.069 Uiso 1 1 calc R . .
H15B H 0.3562 0.6610 -0.0726 0.069 Uiso 1 1 calc R . .
C16 C 0.2895(5) 0.5461(4) -0.0173(3) 0.0529(18) Uani 1 1 d . . .
C17 C 0.2892(5) 0.4966(4) -0.0631(3) 0.059(2) Uani 1 1 d . . .
H17A H 0.2963 0.5172 -0.0957 0.071 Uiso 1 1 calc R . .
C18 C 0.2777(5) 0.4147(4) -0.0596(3) 0.0491(17) Uani 1 1 d . . .
H18A H 0.2773 0.3814 -0.0899 0.059 Uiso 1 1 calc R . .
C19 C 0.2672(4) 0.3844(3) -0.0107(3) 0.0438(15) Uani 1 1 d . . .
C20 C 0.2708(6) 0.4356(4) 0.0349(3) 0.066(2) Uani 1 1 d . . .
H20A H 0.2664 0.4157 0.0681 0.079 Uiso 1 1 calc R . .
C21 C 0.2807(6) 0.5150(4) 0.0315(3) 0.071(2) Uani 1 1 d . . .
H21A H 0.2815 0.5480 0.0621 0.085 Uiso 1 1 calc R . .
C22 C 0.2498(4) 0.2978(3) -0.0072(3) 0.0441(15) Uani 1 1 d . . .
C23 C 0.0514(4) 0.1381(4) 0.0073(3) 0.0436(15) Uani 1 1 d . . .
H23A H 0.0814 0.1736 0.0369 0.052 Uiso 1 1 calc R . .
C24 C -0.0372(5) 0.1091(4) 0.0030(3) 0.0490(17) Uani 1 1 d . . .
H24A H -0.0651 0.1260 0.0293 0.059 Uiso 1 1 calc R . .
C25 C -0.0832(4) 0.0558(4) -0.0401(3) 0.0452(16) Uani 1 1 d . . .
H25B H -0.1420 0.0363 -0.0431 0.054 Uiso 1 1 calc R . .
C26 C -0.0403(4) 0.0315(3) -0.0789(3) 0.0386(13) Uani 1 1 d . . .
C27 C -0.0813(4) -0.0235(4) -0.1242(3) 0.0491(16) Uani 1 1 d . . .
H27A H -0.1400 -0.0451 -0.1289 0.059 Uiso 1 1 calc R . .
C28 C -0.0366(5) -0.0455(4) -0.1611(3) 0.0554(18) Uani 1 1 d . . .
H28A H -0.0659 -0.0809 -0.1910 0.067 Uiso 1 1 calc R . .
C29 C 0.0547(4) -0.0156(3) -0.1553(2) 0.0375(13) Uani 1 1 d . . .
C30 C 0.1048(4) -0.0367(4) -0.1913(2) 0.0431(14) Uani 1 1 d . . .
H30A H 0.0794 -0.0727 -0.2216 0.052 Uiso 1 1 calc R . .
C31 C 0.1908(4) -0.0044(4) -0.1819(2) 0.0425(14) Uani 1 1 d . . .
H31A H 0.2247 -0.0189 -0.2053 0.051 Uiso 1 1 calc R . .
C32 C 0.0969(3) 0.0404(3) -0.1107(2) 0.0299(11) Uani 1 1 d . . .
C33 C 0.2280(4) 0.0509(3) -0.1368(2) 0.0353(12) Uani 1 1 d . . .
H33A H 0.2866 0.0732 -0.1310 0.042 Uiso 1 1 calc R . .
C34 C 0.0487(3) 0.0636(3) -0.0724(2) 0.0305(11) Uani 1 1 d . . .
C35 C 0.3347(4) 0.0821(3) 0.0303(2) 0.0340(12) Uani 1 1 d . . .
C36 C 0.4003(4) 0.0529(3) 0.0713(2) 0.0297(11) Uani 1 1 d . . .
C37 C 0.4815(4) 0.0502(4) 0.0609(2) 0.0400(14) Uani 1 1 d . . .
H37A H 0.4935 0.0644 0.0276 0.048 Uiso 1 1 calc R . .
C38 C 0.5447(4) 0.0269(4) 0.0993(2) 0.0437(15) Uani 1 1 d . . .
H38A H 0.5988 0.0251 0.0918 0.052 Uiso 1 1 calc R . .
C39 C 0.5273(4) 0.0058(3) 0.1496(2) 0.0305(11) Uani 1 1 d . . .
C40 C 0.4452(3) 0.0068(3) 0.1599(2) 0.0290(11) Uani 1 1 d . . .
H40A H 0.4327 -0.0082 0.1929 0.035 Uiso 1 1 calc R . .
C41 C 0.3831(4) 0.0300(3) 0.1209(2) 0.0296(11) Uani 1 1 d . . .
H41A H 0.3284 0.0305 0.1279 0.036 Uiso 1 1 calc R . .
C42 C 0.5831(4) -0.0210(3) 0.2403(2) 0.0325(12) Uani 1 1 d . . .
H42A H 0.5338 -0.0622 0.2401 0.039 Uiso 1 1 calc R . .
H42B H 0.5719 0.0275 0.2555 0.039 Uiso 1 1 calc R . .
C43 C 0.6639(4) -0.0401(3) 0.2743(2) 0.0303(11) Uani 1 1 d . . .
C44 C 0.6793(4) -0.1153(3) 0.2682(2) 0.0375(13) Uani 1 1 d . . .
H44A H 0.6403 -0.1517 0.2422 0.045 Uiso 1 1 calc R . .
C45 C 0.7510(5) -0.1376(3) 0.2995(3) 0.0446(15) Uani 1 1 d . . .
H45A H 0.7599 -0.1885 0.2949 0.054 Uiso 1 1 calc R . .
C46 C 0.8092(5) -0.0836(4) 0.3376(3) 0.0463(16) Uani 1 1 d . . .
H46A H 0.8573 -0.0981 0.3594 0.056 Uiso 1 1 calc R . .
C47 C 0.7956(4) -0.0076(4) 0.3433(2) 0.0408(14) Uani 1 1 d . . .
H47A H 0.8357 0.0289 0.3686 0.049 Uiso 1 1 calc R . .
C48 C 0.7240(4) 0.0149(3) 0.3123(2) 0.0290(11) Uani 1 1 d . . .
C49 C 0.7134(4) 0.0983(3) 0.3208(2) 0.0323(12) Uani 1 1 d . . .
H49A H 0.6573 0.1003 0.3291 0.039 Uiso 1 1 calc R . .
H49B H 0.7584 0.1262 0.3510 0.039 Uiso 1 1 calc R . .
C50 C 0.7270(4) 0.2122(3) 0.2703(2) 0.0332(12) Uani 1 1 d . . .
C51 C 0.7361(5) 0.2427(3) 0.2216(2) 0.0420(15) Uani 1 1 d . . .
H51A H 0.7342 0.2093 0.1909 0.050 Uiso 1 1 calc R . .
C52 C 0.7480(4) 0.3221(4) 0.2181(2) 0.0406(14) Uani 1 1 d . . .
H52A H 0.7557 0.3419 0.1854 0.049 Uiso 1 1 calc R . .
C53 C 0.7488(4) 0.3731(3) 0.2629(2) 0.0331(12) Uani 1 1 d . . .
C54 C 0.7373(4) 0.3425(3) 0.3109(2) 0.0308(11) Uani 1 1 d . . .
H54A H 0.7361 0.3760 0.3408 0.037 Uiso 1 1 calc R . .
C55 C 0.7272(4) 0.2618(3) 0.3158(2) 0.0307(11) Uani 1 1 d . . .
H55A H 0.7208 0.2419 0.3488 0.037 Uiso 1 1 calc R . .
C56 C 0.7609(4) 0.4595(3) 0.2578(2) 0.0369(13) Uani 1 1 d . . .
C57 C 0.9556(5) 0.6217(4) 0.2458(3) 0.0471(16) Uani 1 1 d . . .
H57A H 0.9264 0.5866 0.2157 0.057 Uiso 1 1 calc R . .
C58 C 1.0446(5) 0.6515(4) 0.2514(3) 0.057(2) Uani 1 1 d . . .
H58A H 1.0738 0.6358 0.2255 0.068 Uiso 1 1 calc R . .
C59 C 1.0883(4) 0.7042(4) 0.2953(3) 0.0548(19) Uani 1 1 d . . .
H59A H 1.1471 0.7246 0.2993 0.066 Uiso 1 1 calc R . .
C60 C 1.0429(4) 0.7268(4) 0.3343(3) 0.0451(16) Uani 1 1 d . . .
C61 C 1.0824(5) 0.7803(4) 0.3806(3) 0.057(2) Uani 1 1 d . . .
H61A H 1.1410 0.8024 0.3863 0.068 Uiso 1 1 calc R . .
C62 C 1.0357(5) 0.7996(4) 0.4166(3) 0.060(2) Uani 1 1 d . . .
H62A H 1.0635 0.8345 0.4470 0.072 Uiso 1 1 calc R . .
C63 C 0.9444(5) 0.7682(4) 0.4096(3) 0.0464(16) Uani 1 1 d . . .
C64 C 0.8920(5) 0.7864(4) 0.4451(3) 0.0525(17) Uani 1 1 d . . .
H64A H 0.9159 0.8209 0.4763 0.063 Uiso 1 1 calc R . .
C65 C 0.8064(5) 0.7535(4) 0.4338(3) 0.0476(15) Uani 1 1 d . . .
H65A H 0.7716 0.7657 0.4572 0.057 Uiso 1 1 calc R . .
C66 C 0.7701(4) 0.7008(3) 0.3868(2) 0.0374(13) Uani 1 1 d . . .
H66A H 0.7113 0.6786 0.3795 0.045 Uiso 1 1 calc R . .
C67 C 0.9034(4) 0.7145(3) 0.3638(2) 0.0358(13) Uani 1 1 d . . .
C68 C 0.9539(4) 0.6933(3) 0.3257(2) 0.0344(12) Uani 1 1 d . . .
C69 C 0.2557(5) -0.1873(3) 0.5006(3) 0.0445(15) Uani 1 1 d . . .
C70 C 0.2672(5) -0.1010(3) 0.4936(2) 0.0449(16) Uani 1 1 d . . .
C71 C 0.2750(8) -0.0484(4) 0.5387(3) 0.087(4) Uani 1 1 d . . .
H71A H 0.2728 -0.0666 0.5727 0.105 Uiso 1 1 calc R . .
C72 C 0.2861(8) 0.0315(4) 0.5333(3) 0.085(3) Uani 1 1 d . . .
H72A H 0.2955 0.0669 0.5640 0.102 Uiso 1 1 calc R . .
C73 C 0.2832(5) 0.0580(3) 0.4820(3) 0.0518(18) Uani 1 1 d . . .
C74 C 0.2813(4) 0.0068(3) 0.4380(2) 0.0372(13) Uani 1 1 d . . .
H74A H 0.2846 0.0251 0.4042 0.045 Uiso 1 1 calc R . .
C75 C 0.2744(4) -0.0727(3) 0.4441(2) 0.0353(12) Uani 1 1 d . . .
H75A H 0.2746 -0.1070 0.4145 0.042 Uiso 1 1 calc R . .
C76 C 0.2928(4) 0.1703(3) 0.4322(2) 0.0412(14) Uani 1 1 d . . .
H76A H 0.2466 0.1433 0.4023 0.049 Uiso 1 1 calc R . .
H76B H 0.3482 0.1668 0.4232 0.049 Uiso 1 1 calc R . .
C77 C 0.2850(4) 0.2542(3) 0.4409(2) 0.0346(12) Uani 1 1 d . . .
C78 C 0.2142(5) 0.2802(4) 0.4101(3) 0.0474(16) Uani 1 1 d . . .
H78A H 0.1738 0.2459 0.3834 0.057 Uiso 1 1 calc R . .
C79 C 0.2030(5) 0.3578(5) 0.4189(3) 0.058(2) Uani 1 1 d . . .
H79A H 0.1563 0.3753 0.3978 0.069 Uiso 1 1 calc R . .
C80 C 0.2624(6) 0.4075(4) 0.4592(3) 0.059(2) Uani 1 1 d . . .
H80A H 0.2552 0.4586 0.4659 0.071 Uiso 1 1 calc R . .
C81 C 0.3307(5) 0.3826(4) 0.4889(3) 0.0504(17) Uani 1 1 d . . .
H81A H 0.3696 0.4169 0.5163 0.061 Uiso 1 1 calc R . .
C82 C 0.3451(4) 0.3076(3) 0.4800(2) 0.0361(13) Uani 1 1 d . . .
C83 C 0.4259(4) 0.2862(4) 0.5137(2) 0.0439(14) Uani 1 1 d . . .
H83A H 0.4404 0.2416 0.4953 0.053 Uiso 1 1 calc R . .
H83B H 0.4744 0.3297 0.5185 0.053 Uiso 1 1 calc R . .
C84 C 0.4745(4) 0.2406(3) 0.6004(2) 0.0363(13) Uani 1 1 d . . .
C85 C 0.4531(5) 0.2121(4) 0.6478(3) 0.0528(18) Uani 1 1 d . . .
H85A H 0.3994 0.2147 0.6556 0.063 Uiso 1 1 calc R . .
C86 C 0.5132(4) 0.1798(4) 0.6829(3) 0.0544(19) Uani 1 1 d . . .
H86A H 0.4987 0.1590 0.7139 0.065 Uiso 1 1 calc R . .
C87 C 0.5951(4) 0.1779(3) 0.6729(2) 0.0341(12) Uani 1 1 d . . .
C88 C 0.6163(4) 0.2110(3) 0.6279(2) 0.0353(12) Uani 1 1 d . . .
H88A H 0.6718 0.2126 0.6216 0.042 Uiso 1 1 calc R . .
C89 C 0.5557(4) 0.2422(3) 0.5914(2) 0.0383(13) Uani 1 1 d . . .
H89A H 0.5708 0.2642 0.5609 0.046 Uiso 1 1 calc R . .
C90 C 0.6570(4) 0.1417(3) 0.7102(3) 0.0397(13) Uani 1 1 d . . .
C91 C 0.9419(5) 0.0877(5) 0.7307(4) 0.063(2) Uani 1 1 d . . .
H91A H 0.9117 0.0521 0.7011 0.076 Uiso 1 1 calc R . .
C92 C 1.0312(6) 0.1177(6) 0.7354(5) 0.086(3) Uani 1 1 d . . .
H92A H 1.0592 0.1002 0.7095 0.103 Uiso 1 1 calc R . .
C93 C 1.0766(5) 0.1711(6) 0.7768(4) 0.074(3) Uani 1 1 d . . .
H93A H 1.1351 0.1909 0.7791 0.089 Uiso 1 1 calc R . .
C94 C 1.0338(5) 0.1968(5) 0.8171(4) 0.066(2) Uani 1 1 d . . .
C95 C 1.0764(6) 0.2529(6) 0.8619(4) 0.080(3) Uani 1 1 d . . .
H95A H 1.1348 0.2750 0.8658 0.096 Uiso 1 1 calc R . .
C96 C 1.0322(6) 0.2745(5) 0.8993(4) 0.078(3) Uani 1 1 d . . .
H96A H 1.0607 0.3110 0.9286 0.094 Uiso 1 1 calc R . .
C97 C 0.9420(5) 0.2415(4) 0.8939(3) 0.059(2) Uani 1 1 d . . .
C98 C 0.8915(6) 0.2622(4) 0.9304(3) 0.062(2) Uani 1 1 d . . .
H98A H 0.9167 0.2994 0.9599 0.074 Uiso 1 1 calc R . .
C99 C 0.8071(5) 0.2285(4) 0.9227(3) 0.0552(19) Uani 1 1 d . . .
H99A H 0.7749 0.2411 0.9477 0.066 Uiso 1 1 calc R . .
C100 C 0.7674(4) 0.1743(4) 0.8769(3) 0.0432(14) Uani 1 1 d . . .
H10B H 0.7087 0.1523 0.8717 0.052 Uiso 1 1 calc R . .
C101 C 0.8980(4) 0.1871(4) 0.8498(3) 0.0456(16) Uani 1 1 d . . .
C102 C 0.9463(4) 0.1633(4) 0.8105(3) 0.0487(18) Uani 1 1 d . . .
C103 C 0.7489(4) -0.0722(3) 0.7507(2) 0.0374(13) Uani 1 1 d . . .
C104 C 0.7358(4) -0.1578(3) 0.7585(3) 0.0404(14) Uani 1 1 d . . .
C105 C 0.7237(6) -0.2112(4) 0.7132(3) 0.0591(19) Uani 1 1 d . . .
H10C H 0.7225 -0.1925 0.6790 0.071 Uiso 1 1 calc R . .
C106 C 0.7133(6) -0.2910(4) 0.7165(4) 0.068(2) Uani 1 1 d . . .
H10D H 0.7047 -0.3255 0.6854 0.082 Uiso 1 1 calc R . .
C107 C 0.7161(5) -0.3166(4) 0.7663(4) 0.064(2) Uani 1 1 d . . .
C108 C 0.7240(5) -0.2670(5) 0.8134(3) 0.064(2) Uani 1 1 d . . .
H10E H 0.7230 -0.2869 0.8471 0.077 Uiso 1 1 calc R . .
C109 C 0.7337(4) -0.1850(4) 0.8085(3) 0.0484(16) Uani 1 1 d . . .
H10F H 0.7386 -0.1504 0.8391 0.058 Uiso 1 1 calc R . .
C110 C 0.6981(6) -0.4338(5) 0.8105(3) 0.069(2) Uani 1 1 d . . .
H11B H 0.6402 -0.4342 0.8167 0.083 Uiso 1 1 calc R . .
H11C H 0.7403 -0.4059 0.8421 0.083 Uiso 1 1 calc R . .
C111 C 0.7128(5) -0.5173(3) 0.8011(3) 0.0465(15) Uani 1 1 d . . .
C112 C 0.7864(5) -0.5325(5) 0.8346(3) 0.0600(19) Uani 1 1 d . . .
H11D H 0.8216 -0.4930 0.8599 0.072 Uiso 1 1 calc R . .
C113 C 0.8084(6) -0.6020(6) 0.8316(3) 0.070(3) Uani 1 1 d . . .
H11E H 0.8587 -0.6107 0.8547 0.084 Uiso 1 1 calc R . .
C114 C 0.7587(6) -0.6600(5) 0.7955(4) 0.070(3) Uani 1 1 d . . .
H11F H 0.7745 -0.7087 0.7938 0.084 Uiso 1 1 calc R . .
C115 C 0.6831(5) -0.6475(4) 0.7606(3) 0.0534(18) Uani 1 1 d . . .
H11G H 0.6488 -0.6881 0.7357 0.064 Uiso 1 1 calc R . .
C116 C 0.6593(4) -0.5763(4) 0.7626(2) 0.0390(13) Uani 1 1 d . . .
C117 C 0.5763(5) -0.5619(6) 0.7280(3) 0.071(3) Uani 1 1 d . . .
H11H H 0.5320 -0.6089 0.7226 0.085 Uiso 1 1 calc R . .
H11I H 0.5559 -0.5207 0.7463 0.085 Uiso 1 1 calc R . .
C118 C 0.5255(4) -0.5131(3) 0.6435(2) 0.0363(12) Uani 1 1 d . . .
C119 C 0.4418(4) -0.5215(4) 0.6514(2) 0.0423(14) Uani 1 1 d . . .
H11J H 0.4261 -0.5498 0.6794 0.051 Uiso 1 1 calc R . .
C120 C 0.3808(4) -0.4878(4) 0.6174(2) 0.0372(13) Uani 1 1 d . . .
H12B H 0.3247 -0.4928 0.6233 0.045 Uiso 1 1 calc R . .
C121 C 0.4025(4) -0.4474(3) 0.5754(2) 0.0358(12) Uani 1 1 d . . .
C122 C 0.5473(4) -0.4754(4) 0.5996(3) 0.0505(17) Uani 1 1 d . . .
H12C H 0.6028 -0.4720 0.5930 0.061 Uiso 1 1 calc R . .
C123 C 0.4851(5) -0.4423(4) 0.5651(3) 0.0530(18) Uani 1 1 d . . .
H12D H 0.4992 -0.4170 0.5355 0.064 Uiso 1 1 calc R . .
C124 C 0.3401(4) -0.4075(3) 0.5398(2) 0.0398(13) Uani 1 1 d . . .
C125 C 0.0621(5) -0.3433(5) 0.5225(3) 0.058(2) Uani 1 1 d . . .
H12E H 0.0942 -0.3086 0.5520 0.070 Uiso 1 1 calc R . .
C126 C -0.0249(6) -0.3694(6) 0.5196(4) 0.069(2) Uani 1 1 d . . .
H12F H -0.0507 -0.3521 0.5469 0.082 Uiso 1 1 calc R . .
C127 C -0.0731(5) -0.4204(6) 0.4769(4) 0.075(3) Uani 1 1 d . . .
H12G H -0.1321 -0.4378 0.4747 0.090 Uiso 1 1 calc R . .
C128 C -0.0326(4) -0.4472(4) 0.4353(3) 0.0503(17) Uani 1 1 d . . .
C129 C -0.0771(5) -0.4988(5) 0.3882(3) 0.060(2) Uani 1 1 d . . .
H12H H -0.1364 -0.5179 0.3833 0.072 Uiso 1 1 calc R . .
C130 C -0.0349(5) -0.5203(4) 0.3507(3) 0.0545(19) Uani 1 1 d . . .
H13B H -0.0654 -0.5550 0.3207 0.065 Uiso 1 1 calc R . .
C131 C 0.0569(4) -0.4912(3) 0.3556(3) 0.0427(15) Uani 1 1 d . . .
C132 C 0.1051(5) -0.5109(4) 0.3175(3) 0.0477(16) Uani 1 1 d . . .
H13C H 0.0778 -0.5446 0.2863 0.057 Uiso 1 1 calc R . .
C133 C 0.1918(5) -0.4805(4) 0.3262(3) 0.0470(16) Uani 1 1 d . . .
H13D H 0.2239 -0.4935 0.3012 0.056 Uiso 1 1 calc R . .
C134 C 0.2320(4) -0.4295(3) 0.3733(2) 0.0343(12) Uani 1 1 d . . .
H13E H 0.2912 -0.4093 0.3793 0.041 Uiso 1 1 calc R . .
C135 C 0.1019(4) -0.4397(3) 0.4007(2) 0.0334(12) Uani 1 1 d . . .
C136 C 0.0565(4) -0.4166(3) 0.4413(3) 0.0387(14) Uani 1 1 d . . .
C138 C -0.0194(5) -0.3766(4) 0.8966(2) 0.1249(16) Uani 1 1 d GDU . .
C139 C 0.0087(5) -0.4291(4) 0.9329(2) 0.1233(18) Uani 1 1 d GDU . .
H13H H -0.0072 -0.4305 0.9666 0.148 Uiso 1 1 calc R . .
C140 C 0.0605(5) -0.4796(4) 0.9188(3) 0.1237(19) Uani 1 1 d GU . .
H14A H 0.0793 -0.5147 0.9431 0.148 Uiso 1 1 calc R . .
C141 C 0.0841(5) -0.4776(4) 0.8685(3) 0.1222(19) Uani 1 1 d GU . .
H14B H 0.1188 -0.5114 0.8591 0.147 Uiso 1 1 calc R . .
C142 C 0.0560(5) -0.4251(4) 0.8322(2) 0.1198(17) Uani 1 1 d GDU . .
H14C H 0.0719 -0.4237 0.7985 0.144 Uiso 1 1 calc R . .
C143 C 0.0042(5) -0.3746(4) 0.8463(2) 0.1193(16) Uani 1 1 d GDU . .
C144 C -0.0246(7) -0.3171(6) 0.8089(3) 0.1176(17) Uani 1 1 d DU . .
H14E H -0.0875 -0.3288 0.7973 0.141 Uiso 1 1 calc R . .
H14F H -0.0078 -0.2653 0.8283 0.141 Uiso 1 1 calc R . .
C145 C 0.0061(4) -0.2615(4) 0.7219(2) 0.117(2) Uani 1 1 d GDU . .
C146 C -0.0487(4) -0.2082(4) 0.7232(2) 0.090(3) Uani 1 1 d GDU . .
H14D H -0.0819 -0.2092 0.7497 0.108 Uiso 1 1 calc R . .
C147 C -0.0539(4) -0.1533(4) 0.6850(3) 0.117(4) Uani 1 1 d GDU . .
H14G H -0.0906 -0.1176 0.6859 0.141 Uiso 1 1 calc R . .
C148 C -0.0043(5) -0.1517(4) 0.6455(2) 0.106(2) Uani 1 1 d GDU . .
C149 C 0.0505(4) -0.2050(4) 0.6442(2) 0.112(4) Uani 1 1 d GD . .
H14H H 0.0837 -0.2040 0.6178 0.135 Uiso 1 1 calc R . .
C150 C 0.0557(4) -0.2599(4) 0.6824(3) 0.117(4) Uani 1 1 d GD . .
H15C H 0.0924 -0.2956 0.6816 0.140 Uiso 1 1 calc R . .
C152 C 0.4477(6) 0.2475(3) 0.1015(2) 0.090(3) Uani 1 1 d DU . .
H15D H 0.4862 0.2116 0.1133 0.107 Uiso 1 1 calc R . .
H15E H 0.3912 0.2264 0.1085 0.107 Uiso 1 1 calc R . .
C153 C 0.4835(3) 0.3267(2) 0.13464(17) 0.094(4) Uani 1 1 d GD . .
C154 C 0.4933(4) 0.3950(3) 0.10862(19) 0.102(4) Uani 1 1 d GD . .
H15F H 0.4773 0.3929 0.0706 0.123 Uiso 1 1 calc R . .
C155 C 0.5269(4) 0.4665(2) 0.1394(3) 0.101(4) Uani 1 1 d G . .
H15G H 0.5335 0.5122 0.1220 0.121 Uiso 1 1 calc R . .
C156 C 0.5509(4) 0.4697(2) 0.1962(3) 0.099(4) Uani 1 1 d G . .
H15H H 0.5734 0.5175 0.2169 0.119 Uiso 1 1 calc R . .
C157 C 0.5411(4) 0.4013(3) 0.22227(19) 0.110(4) Uani 1 1 d GD . .
H15I H 0.5571 0.4034 0.2603 0.132 Uiso 1 1 calc R . .
C158 C 0.5074(3) 0.3298(2) 0.19147(17) 0.080(3) Uani 1 1 d GD . .
C159 C 0.4981(6) 0.2567(3) 0.2191(2) 0.079(2) Uani 1 1 d DU . .
H15J H 0.4410 0.2250 0.2041 0.094 Uiso 1 1 calc R . .
H15K H 0.5413 0.2271 0.2122 0.094 Uiso 1 1 calc R . .
C160 C 0.5087(4) 0.2174(3) 0.31639(18) 0.080(3) Uani 1 1 d GD . .
C161 C 0.5360(4) 0.2445(2) 0.37160(19) 0.116(5) Uani 1 1 d GD . .
H16A H 0.5562 0.2976 0.3819 0.139 Uiso 1 1 calc R . .
C162 C 0.5331(4) 0.1922(3) 0.41145(16) 0.111(5) Uani 1 1 d GD . .
H16B H 0.5514 0.2103 0.4484 0.133 Uiso 1 1 calc R . .
C163 C 0.5029(4) 0.1129(3) 0.39610(18) 0.088(2) Uani 1 1 d GDU . .
C164 C 0.4756(3) 0.0858(2) 0.3409(2) 0.080(3) Uani 1 1 d GD . .
H16C H 0.4553 0.0327 0.3306 0.096 Uiso 1 1 calc R . .
C165 C 0.4784(4) 0.1381(3) 0.30104(16) 0.102(4) Uani 1 1 d GD . .
H16D H 0.4601 0.1200 0.2641 0.122 Uiso 1 1 calc R . .
C166 C 0.4994(5) 0.0598(4) 0.4399(2) 0.091(2) Uani 1 1 d DU . .
C151 C -0.0173(7) -0.1014(6) 0.5999(3) 0.108(2) Uani 1 1 d DU . .
O25 O -0.0820(7) -0.3253(6) 0.9685(3) 0.166(3) Uani 1 1 d DU . .
H25A H -0.1171 -0.2994 0.9755 0.199 Uiso 1 1 calc R . .
C137 C -0.0745(8) -0.3185(6) 0.9117(3) 0.1320(19) Uani 1 1 d DU . .
H13F H -0.0472 -0.2657 0.9076 0.158 Uiso 1 1 calc R . .
H13G H -0.1318 -0.3299 0.8875 0.158 Uiso 1 1 calc R . .
O1W O 0.0867(8) -0.0096(7) 0.4936(5) 0.085(4) Uani 0.50 1 d PU . .
H1WA H 0.0703 -0.0410 0.5158 0.127 Uiso 0.50 1 d PR . .
H1WB H 0.0434 0.0130 0.4858 0.127 Uiso 0.50 1 d PR . .


_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 O10 1.960(4) . ?
Zn1 O2 2.063(4) . ?
Zn1 N1 2.102(5) . ?
Zn1 N2 2.123(5) . ?
Zn1 O1 2.262(4) . ?
Zn1 C1 2.484(5) . ?
Zn2 O4 1.964(4) . ?
Zn2 O8 2.086(4) . ?
Zn2 N3 2.095(5) . ?
Zn2 N4 2.127(5) . ?
Zn2 O7 2.213(5) . ?
Zn2 C35 2.478(6) . ?
Zn3 O20 1.968(4) . ?
Zn3 O16 2.060(4) . ?
Zn3 N5 2.093(5) . ?
Zn3 N6 2.113(6) . ?
Zn3 O15 2.210(4) . ?
Zn3 C90 2.465(6) . ?
Zn4 O14 1.972(4) . ?
Zn4 N7 2.100(5) . ?
Zn4 N8 2.127(5) . ?
Zn4 O21 2.141(4) . ?
Zn4 O22 2.163(5) . ?
Zn4 C124 2.484(6) . ?
Zn4 C69 2.580(6) . ?
O1 C1 1.267(7) . ?
O2 C1 1.260(7) . ?
O3 C22 1.263(8) . ?
O4 C22 1.262(8) . ?
O5 C5 1.374(7) . ?
O5 C8 1.476(8) . ?
O6 C16 1.371(7) . ?
O6 C15 1.405(8) . ?
O7 C35 1.256(7) . ?
O8 C35 1.263(7) . ?
O9 C56 1.247(7) . ?
O10 C56 1.282(7) . ?
O11 C39 1.364(6) . ?
O11 C42 1.431(6) . ?
O12 C50 1.363(6) . ?
O12 C49 1.451(6) . ?
O13 C69 1.243(8) . ?
O14 C69 1.266(7) . ?
O15 C90 1.266(7) . ?
O16 C90 1.280(7) . ?
O17 C84 1.372(7) . ?
O17 C83 1.440(7) . ?
O18 C73 1.364(7) . ?
O18 C76 1.413(7) . ?
O19 C103 1.247(7) . ?
O20 C103 1.286(7) . ?
O21 C124 1.267(7) . ?
O22 C124 1.263(7) . ?
O23 C110 1.355(8) . ?
O23 C107 1.426(9) . ?
O24 C118 1.355(7) . ?
O24 C117 1.435(7) . ?
O26 C145 1.430(3) . ?
O26 C144 1.455(5) . ?
O27 C151 1.256(8) . ?
O28 C151 1.276(7) . ?
O28 H28 0.8200 . ?
O29 C152 1.423(5) . ?
O29 H29 0.8200 . ?
O30 C160 1.421(3) . ?
O30 C159 1.451(4) . ?
O31 C166 1.237(8) . ?
O32 C166 1.237(8) . ?
O32 H32 0.8200 . ?
N1 C57 1.332(8) . ?
N1 C68 1.344(8) . ?
N2 C66 1.332(7) . ?
N2 C67 1.341(7) . ?
N3 C23 1.316(7) . ?
N3 C34 1.373(8) . ?
N4 C33 1.328(7) . ?
N4 C32 1.349(7) . ?
N5 C91 1.339(8) . ?
N5 C102 1.362(10) . ?
N6 C100 1.333(7) . ?
N6 C101 1.368(8) . ?
N7 C125 1.326(8) . ?
N7 C136 1.354(8) . ?
N8 C134 1.322(7) . ?
N8 C135 1.362(7) . ?
C1 C2 1.495(7) . ?
C2 C3 1.362(7) . ?
C2 C7 1.395(8) . ?
C3 C4 1.381(8) . ?
C3 H3A 0.9300 . ?
C4 C5 1.386(8) . ?
C4 H4A 0.9300 . ?
C5 C6 1.394(8) . ?
C6 C7 1.365(8) . ?
C6 H6A 0.9300 . ?
C7 H7A 0.9300 . ?
C8 C9 1.504(9) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.389(8) . ?
C9 C14 1.404(9) . ?
C10 C11 1.343(10) . ?
C10 H10A 0.9300 . ?
C11 C12 1.345(10) . ?
C11 H11A 0.9300 . ?
C12 C13 1.375(9) . ?
C12 H12A 0.9300 . ?
C13 C14 1.404(10) . ?
C13 H13A 0.9300 . ?
C14 C15 1.515(8) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C21 1.385(10) . ?
C16 C17 1.396(10) . ?
C17 C18 1.419(8) . ?
C17 H17A 0.9300 . ?
C18 C19 1.388(8) . ?
C18 H18A 0.9300 . ?
C19 C20 1.397(10) . ?
C19 C22 1.501(8) . ?
C20 C21 1.377(10) . ?
C20 H20A 0.9300 . ?
C21 H21A 0.9300 . ?
C23 C24 1.401(9) . ?
C23 H23A 0.9300 . ?
C24 C25 1.376(10) . ?
C24 H24A 0.9300 . ?
C25 C26 1.390(9) . ?
C25 H25B 0.9300 . ?
C26 C34 1.410(8) . ?
C26 C27 1.412(10) . ?
C27 C28 1.358(10) . ?
C27 H27A 0.9300 . ?
C28 C29 1.439(9) . ?
C28 H28A 0.9300 . ?
C29 C30 1.401(9) . ?
C29 C32 1.413(8) . ?
C30 C31 1.361(9) . ?
C30 H30A 0.9300 . ?
C31 C33 1.403(9) . ?
C31 H31A 0.9300 . ?
C32 C34 1.435(7) . ?
C33 H33A 0.9300 . ?
C35 C36 1.487(7) . ?
C36 C37 1.386(8) . ?
C36 C41 1.393(7) . ?
C37 C38 1.378(8) . ?
C37 H37A 0.9300 . ?
C38 C39 1.398(7) . ?
C38 H38A 0.9300 . ?
C39 C40 1.395(7) . ?
C40 C41 1.374(7) . ?
C40 H40A 0.9300 . ?
C41 H41A 0.9300 . ?
C42 C43 1.495(8) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 C44 1.383(7) . ?
C43 C48 1.398(8) . ?
C44 C45 1.378(9) . ?
C44 H44A 0.9300 . ?
C45 C46 1.376(10) . ?
C45 H45A 0.9300 . ?
C46 C47 1.386(9) . ?
C46 H46A 0.9300 . ?
C47 C48 1.377(8) . ?
C47 H47A 0.9300 . ?
C48 C49 1.504(7) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 C51 1.382(7) . ?
C50 C55 1.392(7) . ?
C51 C52 1.375(8) . ?
C51 H51A 0.9300 . ?
C52 C53 1.392(8) . ?
C52 H52A 0.9300 . ?
C53 C54 1.373(7) . ?
C53 C56 1.503(7) . ?
C54 C55 1.406(7) . ?
C54 H54A 0.9300 . ?
C55 H55A 0.9300 . ?
C57 C58 1.404(10) . ?
C57 H57A 0.9300 . ?
C58 C59 1.376(11) . ?
C58 H58A 0.9300 . ?
C59 C60 1.411(10) . ?
C59 H59A 0.9300 . ?
C60 C61 1.409(10) . ?
C60 C68 1.410(8) . ?
C61 C62 1.349(11) . ?
C61 H61A 0.9300 . ?
C62 C63 1.439(10) . ?
C62 H62A 0.9300 . ?
C63 C64 1.403(10) . ?
C63 C67 1.409(9) . ?
C64 C65 1.355(10) . ?
C64 H64A 0.9300 . ?
C65 C66 1.407(9) . ?
C65 H65A 0.9300 . ?
C66 H66A 0.9300 . ?
C67 C68 1.446(8) . ?
C69 C70 1.510(8) . ?
C70 C75 1.376(8) . ?
C70 C71 1.388(9) . ?
C71 C72 1.392(9) . ?
C71 H71A 0.9300 . ?
C72 C73 1.383(9) . ?
C72 H72A 0.9300 . ?
C73 C74 1.372(8) . ?
C74 C75 1.391(7) . ?
C74 H74A 0.9300 . ?
C75 H75A 0.9300 . ?
C76 C77 1.500(7) . ?
C76 H76A 0.9700 . ?
C76 H76B 0.9700 . ?
C77 C78 1.395(8) . ?
C77 C82 1.397(8) . ?
C78 C79 1.409(10) . ?
C78 H78A 0.9300 . ?
C79 C80 1.377(12) . ?
C79 H79A 0.9300 . ?
C80 C81 1.343(11) . ?
C80 H80A 0.9300 . ?
C81 C82 1.384(8) . ?
C81 H81A 0.9300 . ?
C82 C83 1.508(9) . ?
C83 H83A 0.9700 . ?
C83 H83B 0.9700 . ?
C84 C89 1.361(8) . ?
C84 C85 1.394(8) . ?
C85 C86 1.382(9) . ?
C85 H85A 0.9300 . ?
C86 C87 1.391(8) . ?
C86 H86A 0.9300 . ?
C87 C88 1.371(7) . ?
C87 C90 1.468(8) . ?
C88 C89 1.394(8) . ?
C88 H88A 0.9300 . ?
C89 H89A 0.9300 . ?
C91 C92 1.412(12) . ?
C91 H91A 0.9300 . ?
C92 C93 1.349(14) . ?
C92 H92A 0.9300 . ?
C93 C94 1.426(12) . ?
C93 H93A 0.9300 . ?
C94 C102 1.393(10) . ?
C94 C95 1.420(13) . ?
C95 C96 1.360(14) . ?
C95 H95A 0.9300 . ?
C96 C97 1.435(11) . ?
C96 H96A 0.9300 . ?
C97 C101 1.396(11) . ?
C97 C98 1.412(11) . ?
C98 C99 1.347(11) . ?
C98 H98A 0.9300 . ?
C99 C100 1.410(10) . ?
C99 H99A 0.9300 . ?
C100 H10B 0.9300 . ?
C101 C102 1.458(9) . ?
C103 C104 1.501(8) . ?
C104 C109 1.368(8) . ?
C104 C105 1.388(9) . ?
C105 C106 1.381(10) . ?
C105 H10C 0.9300 . ?
C106 C107 1.341(11) . ?
C106 H10D 0.9300 . ?
C107 C108 1.395(12) . ?
C108 C109 1.427(10) . ?
C108 H10E 0.9300 . ?
C109 H10F 0.9300 . ?
C110 C111 1.531(9) . ?
C110 H11B 0.9700 . ?
C110 H11C 0.9700 . ?
C111 C112 1.373(10) . ?
C111 C116 1.404(9) . ?
C112 C113 1.325(12) . ?
C112 H11D 0.9300 . ?
C113 C114 1.340(13) . ?
C113 H11E 0.9300 . ?
C114 C115 1.397(11) . ?
C114 H11F 0.9300 . ?
C115 C116 1.365(9) . ?
C115 H11G 0.9300 . ?
C116 C117 1.498(9) . ?
C117 H11H 0.9700 . ?
C117 H11I 0.9700 . ?
C118 C119 1.380(8) . ?
C118 C122 1.386(7) . ?
C119 C120 1.392(8) . ?
C119 H11J 0.9300 . ?
C120 C121 1.368(8) . ?
C120 H12B 0.9300 . ?
C121 C123 1.389(9) . ?
C121 C124 1.489(8) . ?
C122 C123 1.403(9) . ?
C122 H12C 0.9300 . ?
C123 H12D 0.9300 . ?
C125 C126 1.374(11) . ?
C125 H12E 0.9300 . ?
C126 C127 1.360(13) . ?
C126 H12F 0.9300 . ?
C127 C128 1.436(11) . ?
C127 H12G 0.9300 . ?
C128 C136 1.408(9) . ?
C128 C129 1.422(11) . ?
C129 C130 1.339(11) . ?
C129 H12H 0.9300 . ?
C130 C131 1.447(9) . ?
C130 H13B 0.9300 . ?
C131 C135 1.390(8) . ?
C131 C132 1.411(10) . ?
C132 C133 1.365(10) . ?
C132 H13C 0.9300 . ?
C133 C134 1.405(8) . ?
C133 H13D 0.9300 . ?
C134 H13E 0.9300 . ?
C135 C136 1.446(8) . ?
C138 C139 1.3900 . ?
C138 C143 1.3900 . ?
C138 C137 1.536(3) . ?
C139 C140 1.3900 . ?
C139 H13H 0.9300 . ?
C140 C141 1.3900 . ?
C140 H14A 0.9300 . ?
C141 C142 1.3900 . ?
C141 H14B 0.9300 . ?
C142 C143 1.3900 . ?
C142 H14C 0.9300 . ?
C143 C144 1.475(3) . ?
C144 H14E 0.9700 . ?
C144 H14F 0.9700 . ?
C145 C146 1.3900 . ?
C145 C150 1.3900 . ?
C146 C147 1.3900 . ?
C146 H14D 0.9300 . ?
C147 C148 1.3900 . ?
C147 H14G 0.9300 . ?
C148 C149 1.3900 . ?
C148 C151 1.481(3) . ?
C149 C150 1.3900 . ?
C149 H14H 0.9300 . ?
C150 H15C 0.9300 . ?
C152 C153 1.526(3) . ?
C152 H15D 0.9700 . ?
C152 H15E 0.9700 . ?
C153 C154 1.3900 . ?
C153 C158 1.3900 . ?
C154 C155 1.3900 . ?
C154 H15F 0.9300 . ?
C155 C156 1.3900 . ?
C155 H15G 0.9300 . ?
C156 C157 1.3900 . ?
C156 H15H 0.9300 . ?
C157 C158 1.3900 . ?
C157 H15I 0.9300 . ?
C158 C159 1.483(3) . ?
C159 H15J 0.9700 . ?
C159 H15K 0.9700 . ?
C160 C161 1.3900 . ?
C160 C165 1.3900 . ?
C161 C162 1.3900 . ?
C161 H16A 0.9300 . ?
C162 C163 1.3900 . ?
C162 H16B 0.9300 . ?
C163 C164 1.3900 . ?
C163 C166 1.477(3) . ?
C164 C165 1.3900 . ?
C164 H16C 0.9300 . ?
C165 H16D 0.9300 . ?
O25 C137 1.460(5) . ?
O25 H25A 0.8200 . ?
C137 H13F 0.9700 . ?
C137 H13G 0.9700 . ?
O1W H1WA 0.8500 . ?
O1W H1WB 0.8498 . ?

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
O10 Zn1 O2 136.74(18) . . ?
O10 Zn1 N1 110.96(16) . . ?
O2 Zn1 N1 95.80(17) . . ?
O10 Zn1 N2 106.17(17) . . ?
O2 Zn1 N2 112.21(17) . . ?
N1 Zn1 N2 78.55(19) . . ?
O10 Zn1 O1 101.00(15) . . ?
O2 Zn1 O1 60.86(15) . . ?
N1 Zn1 O1 147.88(15) . . ?
N2 Zn1 O1 89.87(17) . . ?
O10 Zn1 C1 120.96(17) . . ?
O2 Zn1 C1 30.43(18) . . ?
N1 Zn1 C1 124.06(18) . . ?
N2 Zn1 C1 104.10(18) . . ?
O1 Zn1 C1 30.51(17) . . ?
O4 Zn2 O8 135.10(19) . . ?
O4 Zn2 N3 111.22(17) . . ?
O8 Zn2 N3 93.68(17) . . ?
O4 Zn2 N4 107.39(17) . . ?
O8 Zn2 N4 113.76(17) . . ?
N3 Zn2 N4 79.30(18) . . ?
O4 Zn2 O7 102.37(18) . . ?
O8 Zn2 O7 60.95(16) . . ?
N3 Zn2 O7 146.41(17) . . ?
N4 Zn2 O7 90.81(18) . . ?
O4 Zn2 C35 121.13(18) . . ?
O8 Zn2 C35 30.62(17) . . ?
N3 Zn2 C35 122.11(17) . . ?
N4 Zn2 C35 105.26(17) . . ?
O7 Zn2 C35 30.39(17) . . ?
O20 Zn3 O16 140.73(18) . . ?
O20 Zn3 N5 110.26(18) . . ?
O16 Zn3 N5 93.10(18) . . ?
O20 Zn3 N6 104.85(17) . . ?
O16 Zn3 N6 110.42(17) . . ?
N5 Zn3 N6 79.1(2) . . ?
O20 Zn3 O15 98.91(17) . . ?
O16 Zn3 O15 62.05(15) . . ?
N5 Zn3 O15 150.81(18) . . ?
N6 Zn3 O15 94.74(19) . . ?
O20 Zn3 C90 122.25(19) . . ?
O16 Zn3 C90 31.26(17) . . ?
N5 Zn3 C90 123.15(19) . . ?
N6 Zn3 C90 105.10(19) . . ?
O15 Zn3 C90 30.80(17) . . ?
O14 Zn4 N7 110.00(17) . . ?
O14 Zn4 N8 102.95(17) . . ?
N7 Zn4 N8 79.60(19) . . ?
O14 Zn4 O21 145.33(18) . . ?
N7 Zn4 O21 90.95(18) . . ?
N8 Zn4 O21 107.94(17) . . ?
O14 Zn4 O22 101.16(17) . . ?
N7 Zn4 O22 148.81(17) . . ?
N8 Zn4 O22 95.07(18) . . ?
O21 Zn4 O22 61.21(16) . . ?
O14 Zn4 C124 125.79(19) . . ?
N7 Zn4 C124 120.7(2) . . ?
N8 Zn4 C124 103.81(18) . . ?
O21 Zn4 C124 30.67(19) . . ?
O22 Zn4 C124 30.54(18) . . ?
O14 Zn4 C69 28.48(19) . . ?
N7 Zn4 C69 98.8(2) . . ?
N8 Zn4 C69 127.98(18) . . ?
O21 Zn4 C69 124.07(18) . . ?
O22 Zn4 C69 108.3(2) . . ?
C124 Zn4 C69 120.0(2) . . ?
C1 O1 Zn1 84.5(3) . . ?
C1 O2 Zn1 93.6(3) . . ?
C22 O4 Zn2 106.4(4) . . ?
C5 O5 C8 113.5(5) . . ?
C16 O6 C15 116.2(5) . . ?
C35 O7 Zn2 86.5(4) . . ?
C35 O8 Zn2 92.1(3) . . ?
C56 O10 Zn1 104.8(3) . . ?
C39 O11 C42 115.6(4) . . ?
C50 O12 C49 118.2(4) . . ?
C69 O14 Zn4 103.5(4) . . ?
C90 O15 Zn3 85.8(3) . . ?
C90 O16 Zn3 92.1(3) . . ?
C84 O17 C83 115.3(4) . . ?
C73 O18 C76 117.9(4) . . ?
C103 O20 Zn3 105.6(3) . . ?
C124 O21 Zn4 89.8(4) . . ?
C124 O22 Zn4 88.9(4) . . ?
C110 O23 C107 117.5(7) . . ?
C118 O24 C117 115.6(5) . . ?
C145 O26 C144 123.1(4) . . ?
C151 O28 H28 109.5 . . ?
C152 O29 H29 109.5 . . ?
C160 O30 C159 124.8(4) . . ?
C166 O32 H32 109.5 . . ?
C57 N1 C68 119.2(6) . . ?
C57 N1 Zn1 126.8(5) . . ?
C68 N1 Zn1 113.8(4) . . ?
C66 N2 C67 118.9(5) . . ?
C66 N2 Zn1 128.0(4) . . ?
C67 N2 Zn1 113.0(4) . . ?
C23 N3 C34 118.4(5) . . ?
C23 N3 Zn2 128.4(5) . . ?
C34 N3 Zn2 113.0(4) . . ?
C33 N4 C32 118.9(5) . . ?
C33 N4 Zn2 128.6(4) . . ?
C32 N4 Zn2 112.3(4) . . ?
C91 N5 C102 118.1(7) . . ?
C91 N5 Zn3 127.3(6) . . ?
C102 N5 Zn3 114.4(4) . . ?
C100 N6 C101 117.4(6) . . ?
C100 N6 Zn3 129.4(5) . . ?
C101 N6 Zn3 113.0(4) . . ?
C125 N7 C136 119.9(6) . . ?
C125 N7 Zn4 127.3(5) . . ?
C136 N7 Zn4 112.6(4) . . ?
C134 N8 C135 118.5(5) . . ?
C134 N8 Zn4 129.2(4) . . ?
C135 N8 Zn4 112.3(4) . . ?
O2 C1 O1 120.8(5) . . ?
O2 C1 C2 119.1(5) . . ?
O1 C1 C2 120.1(5) . . ?
O2 C1 Zn1 56.0(3) . . ?
O1 C1 Zn1 65.0(3) . . ?
C2 C1 Zn1 173.2(4) . . ?
C3 C2 C7 118.7(5) . . ?
C3 C2 C1 121.1(5) . . ?
C7 C2 C1 120.2(5) . . ?
C2 C3 C4 121.3(6) . . ?
C2 C3 H3A 119.4 . . ?
C4 C3 H3A 119.4 . . ?
C3 C4 C5 119.6(6) . . ?
C3 C4 H4A 120.2 . . ?
C5 C4 H4A 120.2 . . ?
O5 C5 C4 125.9(5) . . ?
O5 C5 C6 114.4(5) . . ?
C4 C5 C6 119.7(5) . . ?
C7 C6 C5 119.3(6) . . ?
C7 C6 H6A 120.3 . . ?
C5 C6 H6A 120.3 . . ?
C6 C7 C2 121.3(5) . . ?
C6 C7 H7A 119.4 . . ?
C2 C7 H7A 119.4 . . ?
O5 C8 C9 106.4(5) . . ?
O5 C8 H8A 110.4 . . ?
C9 C8 H8A 110.4 . . ?
O5 C8 H8B 110.4 . . ?
C9 C8 H8B 110.4 . . ?
H8A C8 H8B 108.6 . . ?
C10 C9 C14 117.6(6) . . ?
C10 C9 C8 122.1(6) . . ?
C14 C9 C8 120.2(6) . . ?
C11 C10 C9 122.2(6) . . ?
C11 C10 H10A 118.9 . . ?
C9 C10 H10A 118.9 . . ?
C10 C11 C12 121.3(6) . . ?
C10 C11 H11A 119.4 . . ?
C12 C11 H11A 119.4 . . ?
C11 C12 C13 119.5(6) . . ?
C11 C12 H12A 120.2 . . ?
C13 C12 H12A 120.2 . . ?
C12 C13 C14 120.8(6) . . ?
C12 C13 H13A 119.6 . . ?
C14 C13 H13A 119.6 . . ?
C9 C14 C13 118.6(6) . . ?
C9 C14 C15 124.3(6) . . ?
C13 C14 C15 117.2(6) . . ?
O6 C15 C14 107.2(5) . . ?
O6 C15 H15A 110.3 . . ?
C14 C15 H15A 110.3 . . ?
O6 C15 H15B 110.3 . . ?
C14 C15 H15B 110.3 . . ?
H15A C15 H15B 108.5 . . ?
O6 C16 C21 113.7(6) . . ?
O6 C16 C17 126.4(6) . . ?
C21 C16 C17 119.8(6) . . ?
C16 C17 C18 119.6(6) . . ?
C16 C17 H17A 120.2 . . ?
C18 C17 H17A 120.2 . . ?
C19 C18 C17 119.8(6) . . ?
C19 C18 H18A 120.1 . . ?
C17 C18 H18A 120.1 . . ?
C18 C19 C20 119.2(6) . . ?
C18 C19 C22 120.6(6) . . ?
C20 C19 C22 120.2(6) . . ?
C21 C20 C19 121.1(6) . . ?
C21 C20 H20A 119.4 . . ?
C19 C20 H20A 119.4 . . ?
C20 C21 C16 120.4(7) . . ?
C20 C21 H21A 119.8 . . ?
C16 C21 H21A 119.8 . . ?
O4 C22 O3 121.7(5) . . ?
O4 C22 C19 118.8(5) . . ?
O3 C22 C19 119.6(6) . . ?
N3 C23 C24 122.3(7) . . ?
N3 C23 H23A 118.9 . . ?
C24 C23 H23A 118.9 . . ?
C25 C24 C23 120.1(6) . . ?
C25 C24 H24A 119.9 . . ?
C23 C24 H24A 119.9 . . ?
C24 C25 C26 119.0(6) . . ?
C24 C25 H25B 120.5 . . ?
C26 C25 H25B 120.5 . . ?
C25 C26 C34 117.9(6) . . ?
C25 C26 C27 123.3(6) . . ?
C34 C26 C27 118.7(6) . . ?
C28 C27 C26 121.2(6) . . ?
C28 C27 H27A 119.4 . . ?
C26 C27 H27A 119.4 . . ?
C27 C28 C29 121.9(7) . . ?
C27 C28 H28A 119.1 . . ?
C29 C28 H28A 119.1 . . ?
C30 C29 C32 117.3(6) . . ?
C30 C29 C28 124.7(6) . . ?
C32 C29 C28 118.0(6) . . ?
C31 C30 C29 119.8(6) . . ?
C31 C30 H30A 120.1 . . ?
C29 C30 H30A 120.1 . . ?
C30 C31 C33 119.6(6) . . ?
C30 C31 H31A 120.2 . . ?
C33 C31 H31A 120.2 . . ?
N4 C32 C29 122.4(5) . . ?
N4 C32 C34 118.1(5) . . ?
C29 C32 C34 119.5(5) . . ?
N4 C33 C31 122.1(6) . . ?
N4 C33 H33A 119.0 . . ?
C31 C33 H33A 119.0 . . ?
N3 C34 C26 122.3(5) . . ?
N3 C34 C32 117.1(5) . . ?
C26 C34 C32 120.7(5) . . ?
O7 C35 O8 120.2(5) . . ?
O7 C35 C36 120.8(5) . . ?
O8 C35 C36 118.9(5) . . ?
O7 C35 Zn2 63.1(3) . . ?
O8 C35 Zn2 57.3(3) . . ?
C36 C35 Zn2 171.7(4) . . ?
C37 C36 C41 118.7(5) . . ?
C37 C36 C35 119.8(5) . . ?
C41 C36 C35 121.4(5) . . ?
C38 C37 C36 120.9(5) . . ?
C38 C37 H37A 119.6 . . ?
C36 C37 H37A 119.6 . . ?
C37 C38 C39 119.9(5) . . ?
C37 C38 H38A 120.0 . . ?
C39 C38 H38A 120.0 . . ?
O11 C39 C40 124.9(5) . . ?
O11 C39 C38 115.5(5) . . ?
C40 C39 C38 119.6(5) . . ?
C41 C40 C39 119.4(5) . . ?
C41 C40 H40A 120.3 . . ?
C39 C40 H40A 120.3 . . ?
C40 C41 C36 121.4(5) . . ?
C40 C41 H41A 119.3 . . ?
C36 C41 H41A 119.3 . . ?
O11 C42 C43 108.4(4) . . ?
O11 C42 H42A 110.0 . . ?
C43 C42 H42A 110.0 . . ?
O11 C42 H42B 110.0 . . ?
C43 C42 H42B 110.0 . . ?
H42A C42 H42B 108.4 . . ?
C44 C43 C48 118.8(5) . . ?
C44 C43 C42 118.7(5) . . ?
C48 C43 C42 122.4(5) . . ?
C45 C44 C43 121.7(6) . . ?
C45 C44 H44A 119.2 . . ?
C43 C44 H44A 119.2 . . ?
C46 C45 C44 119.3(5) . . ?
C46 C45 H45A 120.3 . . ?
C44 C45 H45A 120.3 . . ?
C45 C46 C47 119.6(6) . . ?
C45 C46 H46A 120.2 . . ?
C47 C46 H46A 120.2 . . ?
C48 C47 C46 121.3(6) . . ?
C48 C47 H47A 119.4 . . ?
C46 C47 H47A 119.4 . . ?
C47 C48 C43 119.2(5) . . ?
C47 C48 C49 118.4(5) . . ?
C43 C48 C49 122.4(5) . . ?
O12 C49 C48 106.9(4) . . ?
O12 C49 H49A 110.3 . . ?
C48 C49 H49A 110.3 . . ?
O12 C49 H49B 110.3 . . ?
C48 C49 H49B 110.3 . . ?
H49A C49 H49B 108.6 . . ?
O12 C50 C51 115.7(5) . . ?
O12 C50 C55 124.3(5) . . ?
C51 C50 C55 120.0(5) . . ?
C52 C51 C50 120.4(5) . . ?
C52 C51 H51A 119.8 . . ?
C50 C51 H51A 119.8 . . ?
C51 C52 C53 120.9(5) . . ?
C51 C52 H52A 119.5 . . ?
C53 C52 H52A 119.5 . . ?
C54 C53 C52 118.5(5) . . ?
C54 C53 C56 121.6(5) . . ?
C52 C53 C56 119.8(5) . . ?
C53 C54 C55 121.5(5) . . ?
C53 C54 H54A 119.2 . . ?
C55 C54 H54A 119.2 . . ?
C50 C55 C54 118.5(5) . . ?
C50 C55 H55A 120.7 . . ?
C54 C55 H55A 120.7 . . ?
O9 C56 O10 122.6(5) . . ?
O9 C56 C53 120.0(5) . . ?
O10 C56 C53 117.3(5) . . ?
N1 C57 C58 121.8(7) . . ?
N1 C57 H57A 119.1 . . ?
C58 C57 H57A 119.1 . . ?
C59 C58 C57 119.6(7) . . ?
C59 C58 H58A 120.2 . . ?
C57 C58 H58A 120.2 . . ?
C58 C59 C60 119.3(6) . . ?
C58 C59 H59A 120.4 . . ?
C60 C59 H59A 120.4 . . ?
C61 C60 C59 123.2(7) . . ?
C61 C60 C68 119.6(7) . . ?
C59 C60 C68 117.2(7) . . ?
C62 C61 C60 120.5(7) . . ?
C62 C61 H61A 119.7 . . ?
C60 C61 H61A 119.7 . . ?
C61 C62 C63 122.4(7) . . ?
C61 C62 H62A 118.8 . . ?
C63 C62 H62A 118.8 . . ?
C64 C63 C67 116.4(6) . . ?
C64 C63 C62 125.3(7) . . ?
C67 C63 C62 118.2(7) . . ?
C65 C64 C63 119.8(6) . . ?
C65 C64 H64A 120.1 . . ?
C63 C64 H64A 120.1 . . ?
C64 C65 C66 120.3(6) . . ?
C64 C65 H65A 119.9 . . ?
C66 C65 H65A 119.9 . . ?
N2 C66 C65 121.0(6) . . ?
N2 C66 H66A 119.5 . . ?
C65 C66 H66A 119.5 . . ?
N2 C67 C63 123.5(6) . . ?
N2 C67 C68 117.4(5) . . ?
C63 C67 C68 119.1(6) . . ?
N1 C68 C60 122.9(6) . . ?
N1 C68 C67 117.1(5) . . ?
C60 C68 C67 120.0(6) . . ?
O13 C69 O14 121.9(5) . . ?
O13 C69 C70 121.0(6) . . ?
O14 C69 C70 117.0(6) . . ?
O13 C69 Zn4 74.0(3) . . ?
O14 C69 Zn4 48.0(3) . . ?
C70 C69 Zn4 164.7(4) . . ?
C75 C70 C71 118.9(6) . . ?
C75 C70 C69 121.8(5) . . ?
C71 C70 C69 119.3(6) . . ?
C70 C71 C72 120.3(6) . . ?
C70 C71 H71A 119.8 . . ?
C72 C71 H71A 119.8 . . ?
C73 C72 C71 119.6(7) . . ?
C73 C72 H72A 120.2 . . ?
C71 C72 H72A 120.2 . . ?
O18 C73 C74 126.3(5) . . ?
O18 C73 C72 113.7(5) . . ?
C74 C73 C72 119.9(6) . . ?
C73 C74 C75 119.9(5) . . ?
C73 C74 H74A 120.1 . . ?
C75 C74 H74A 120.1 . . ?
C70 C75 C74 120.8(5) . . ?
C70 C75 H75A 119.6 . . ?
C74 C75 H75A 119.6 . . ?
O18 C76 C77 107.0(5) . . ?
O18 C76 H76A 110.3 . . ?
C77 C76 H76A 110.3 . . ?
O18 C76 H76B 110.3 . . ?
C77 C76 H76B 110.3 . . ?
H76A C76 H76B 108.6 . . ?
C78 C77 C82 118.1(6) . . ?
C78 C77 C76 119.3(6) . . ?
C82 C77 C76 122.5(5) . . ?
C77 C78 C79 120.7(7) . . ?
C77 C78 H78A 119.6 . . ?
C79 C78 H78A 119.6 . . ?
C80 C79 C78 119.0(7) . . ?
C80 C79 H79A 120.5 . . ?
C78 C79 H79A 120.5 . . ?
C81 C80 C79 120.4(6) . . ?
C81 C80 H80A 119.8 . . ?
C79 C80 H80A 119.8 . . ?
C80 C81 C82 122.1(7) . . ?
C80 C81 H81A 118.9 . . ?
C82 C81 H81A 118.9 . . ?
C81 C82 C77 119.6(6) . . ?
C81 C82 C83 118.2(6) . . ?
C77 C82 C83 122.2(5) . . ?
O17 C83 C82 108.2(5) . . ?
O17 C83 H83A 110.1 . . ?
C82 C83 H83A 110.1 . . ?
O17 C83 H83B 110.1 . . ?
C82 C83 H83B 110.1 . . ?
H83A C83 H83B 108.4 . . ?
C89 C84 O17 125.0(5) . . ?
C89 C84 C85 120.2(6) . . ?
O17 C84 C85 114.8(5) . . ?
C86 C85 C84 118.8(6) . . ?
C86 C85 H85A 120.6 . . ?
C84 C85 H85A 120.6 . . ?
C85 C86 C87 121.3(6) . . ?
C85 C86 H86A 119.3 . . ?
C87 C86 H86A 119.3 . . ?
C88 C87 C86 118.5(5) . . ?
C88 C87 C90 121.2(5) . . ?
C86 C87 C90 120.2(5) . . ?
C87 C88 C89 120.7(5) . . ?
C87 C88 H88A 119.7 . . ?
C89 C88 H88A 119.7 . . ?
C84 C89 C88 120.2(5) . . ?
C84 C89 H89A 119.9 . . ?
C88 C89 H89A 119.9 . . ?
O15 C90 O16 120.0(5) . . ?
O15 C90 C87 121.0(5) . . ?
O16 C90 C87 119.0(5) . . ?
O15 C90 Zn3 63.4(3) . . ?
O16 C90 Zn3 56.6(3) . . ?
C87 C90 Zn3 175.2(4) . . ?
N5 C91 C92 120.6(10) . . ?
N5 C91 H91A 119.7 . . ?
C92 C91 H91A 119.7 . . ?
C93 C92 C91 121.4(9) . . ?
C93 C92 H92A 119.3 . . ?
C91 C92 H92A 119.3 . . ?
C92 C93 C94 119.2(8) . . ?
C92 C93 H93A 120.4 . . ?
C94 C93 H93A 120.4 . . ?
C102 C94 C95 120.8(8) . . ?
C102 C94 C93 116.2(9) . . ?
C95 C94 C93 123.0(8) . . ?
C96 C95 C94 120.2(8) . . ?
C96 C95 H95A 119.9 . . ?
C94 C95 H95A 119.9 . . ?
C95 C96 C97 120.7(9) . . ?
C95 C96 H96A 119.6 . . ?
C97 C96 H96A 119.6 . . ?
C101 C97 C98 115.7(7) . . ?
C101 C97 C96 120.4(8) . . ?
C98 C97 C96 123.9(9) . . ?
C99 C98 C97 120.5(8) . . ?
C99 C98 H98A 119.8 . . ?
C97 C98 H98A 119.8 . . ?
C98 C99 C100 120.2(7) . . ?
C98 C99 H99A 119.9 . . ?
C100 C99 H99A 119.9 . . ?
N6 C100 C99 121.6(7) . . ?
N6 C100 H10B 119.2 . . ?
C99 C100 H10B 119.2 . . ?
N6 C101 C97 124.5(7) . . ?
N6 C101 C102 117.0(6) . . ?
C97 C101 C102 118.5(7) . . ?
N5 C102 C94 124.4(7) . . ?
N5 C102 C101 116.2(6) . . ?
C94 C102 C101 119.4(8) . . ?
O19 C103 O20 122.0(5) . . ?
O19 C103 C104 120.8(5) . . ?
O20 C103 C104 117.2(5) . . ?
C109 C104 C105 118.8(6) . . ?
C109 C104 C103 122.3(6) . . ?
C105 C104 C103 118.8(6) . . ?
C106 C105 C104 123.1(7) . . ?
C106 C105 H10C 118.5 . . ?
C104 C105 H10C 118.5 . . ?
C107 C106 C105 117.4(8) . . ?
C107 C106 H10D 121.3 . . ?
C105 C106 H10D 121.3 . . ?
C106 C107 C108 123.0(7) . . ?
C106 C107 O23 111.8(7) . . ?
C108 C107 O23 125.2(7) . . ?
C107 C108 C109 118.1(6) . . ?
C107 C108 H10E 120.9 . . ?
C109 C108 H10E 120.9 . . ?
C104 C109 C108 119.4(7) . . ?
C104 C109 H10F 120.3 . . ?
C108 C109 H10F 120.3 . . ?
O23 C110 C111 105.9(6) . . ?
O23 C110 H11B 110.6 . . ?
C111 C110 H11B 110.6 . . ?
O23 C110 H11C 110.6 . . ?
C111 C110 H11C 110.6 . . ?
H11B C110 H11C 108.7 . . ?
C112 C111 C116 119.8(6) . . ?
C112 C111 C110 114.1(7) . . ?
C116 C111 C110 126.1(7) . . ?
C113 C112 C111 121.6(8) . . ?
C113 C112 H11D 119.2 . . ?
C111 C112 H11D 119.2 . . ?
C112 C113 C114 120.4(8) . . ?
C112 C113 H11E 119.8 . . ?
C114 C113 H11E 119.8 . . ?
C113 C114 C115 120.3(7) . . ?
C113 C114 H11F 119.9 . . ?
C115 C114 H11F 119.9 . . ?
C116 C115 C114 120.5(7) . . ?
C116 C115 H11G 119.8 . . ?
C114 C115 H11G 119.8 . . ?
C115 C116 C111 117.5(6) . . ?
C115 C116 C117 122.1(7) . . ?
C111 C116 C117 120.3(7) . . ?
O24 C117 C116 109.2(5) . . ?
O24 C117 H11H 109.8 . . ?
C116 C117 H11H 109.8 . . ?
O24 C117 H11I 109.8 . . ?
C116 C117 H11I 109.8 . . ?
H11H C117 H11I 108.3 . . ?
O24 C118 C119 125.0(5) . . ?
O24 C118 C122 115.0(5) . . ?
C119 C118 C122 120.0(5) . . ?
C118 C119 C120 120.0(5) . . ?
C118 C119 H11J 120.0 . . ?
C120 C119 H11J 120.0 . . ?
C121 C120 C119 120.6(5) . . ?
C121 C120 H12B 119.7 . . ?
C119 C120 H12B 119.7 . . ?
C120 C121 C123 119.9(5) . . ?
C120 C121 C124 122.0(6) . . ?
C123 C121 C124 118.1(5) . . ?
C118 C122 C123 119.6(6) . . ?
C118 C122 H12C 120.2 . . ?
C123 C122 H12C 120.2 . . ?
C121 C123 C122 119.8(5) . . ?
C121 C123 H12D 120.1 . . ?
C122 C123 H12D 120.1 . . ?
O22 C124 O21 120.0(5) . . ?
O22 C124 C121 121.3(6) . . ?
O21 C124 C121 118.7(6) . . ?
O22 C124 Zn4 60.5(3) . . ?
O21 C124 Zn4 59.5(3) . . ?
C121 C124 Zn4 177.0(4) . . ?
N7 C125 C126 122.4(8) . . ?
N7 C125 H12E 118.8 . . ?
C126 C125 H12E 118.8 . . ?
C127 C126 C125 119.9(8) . . ?
C127 C126 H12F 120.1 . . ?
C125 C126 H12F 120.1 . . ?
C126 C127 C128 119.7(8) . . ?
C126 C127 H12G 120.1 . . ?
C128 C127 H12G 120.1 . . ?
C136 C128 C129 119.1(7) . . ?
C136 C128 C127 116.4(8) . . ?
C129 C128 C127 124.5(7) . . ?
C130 C129 C128 121.0(7) . . ?
C130 C129 H12H 119.5 . . ?
C128 C129 H12H 119.5 . . ?
C129 C130 C131 121.8(7) . . ?
C129 C130 H13B 119.1 . . ?
C131 C130 H13B 119.1 . . ?
C135 C131 C132 116.6(6) . . ?
C135 C131 C130 118.6(7) . . ?
C132 C131 C130 124.8(6) . . ?
C133 C132 C131 120.1(6) . . ?
C133 C132 H13C 120.0 . . ?
C131 C132 H13C 120.0 . . ?
C132 C133 C134 119.2(6) . . ?
C132 C133 H13D 120.4 . . ?
C134 C133 H13D 120.4 . . ?
N8 C134 C133 122.2(6) . . ?
N8 C134 H13E 118.9 . . ?
C133 C134 H13E 118.9 . . ?
N8 C135 C131 123.4(6) . . ?
N8 C135 C136 116.9(5) . . ?
C131 C135 C136 119.6(6) . . ?
N7 C136 C128 121.8(6) . . ?
N7 C136 C135 118.4(5) . . ?
C128 C136 C135 119.9(6) . . ?
C139 C138 C143 120.0 . . ?
C139 C138 C137 121.1(2) . . ?
C143 C138 C137 118.8(2) . . ?
C140 C139 C138 120.0 . . ?
C140 C139 H13H 120.0 . . ?
C138 C139 H13H 120.0 . . ?
C139 C140 C141 120.0 . . ?
C139 C140 H14A 120.0 . . ?
C141 C140 H14A 120.0 . . ?
C142 C141 C140 120.0 . . ?
C142 C141 H14B 120.0 . . ?
C140 C141 H14B 120.0 . . ?
C141 C142 C143 120.0 . . ?
C141 C142 H14C 120.0 . . ?
C143 C142 H14C 120.0 . . ?
C142 C143 C138 120.0 . . ?
C142 C143 C144 120.9(2) . . ?
C138 C143 C144 119.1(3) . . ?
O26 C144 C143 111.3(4) . . ?
O26 C144 H14E 109.4 . . ?
C143 C144 H14E 109.4 . . ?
O26 C144 H14F 109.4 . . ?
C143 C144 H14F 109.4 . . ?
H14E C144 H14F 108.0 . . ?
C146 C145 C150 120.0 . . ?
C146 C145 O26 121.3(3) . . ?
C150 C145 O26 118.7(3) . . ?
C147 C146 C145 120.0 . . ?
C147 C146 H14D 120.0 . . ?
C145 C146 H14D 120.0 . . ?
C146 C147 C148 120.0 . . ?
C146 C147 H14G 120.0 . . ?
C148 C147 H14G 120.0 . . ?
C149 C148 C147 120.0 . . ?
C149 C148 C151 118.5(3) . . ?
C147 C148 C151 121.0(3) . . ?
C150 C149 C148 120.0 . . ?
C150 C149 H14H 120.0 . . ?
C148 C149 H14H 120.0 . . ?
C149 C150 C145 120.0 . . ?
C149 C150 H15C 120.0 . . ?
C145 C150 H15C 120.0 . . ?
O29 C152 C153 111.7(4) . . ?
O29 C152 H15D 109.3 . . ?
C153 C152 H15D 109.3 . . ?
O29 C152 H15E 109.3 . . ?
C153 C152 H15E 109.3 . . ?
H15D C152 H15E 107.9 . . ?
C154 C153 C158 120.0 . . ?
C154 C153 C152 120.8(2) . . ?
C158 C153 C152 119.2(2) . . ?
C155 C154 C153 120.0 . . ?
C155 C154 H15F 120.0 . . ?
C153 C154 H15F 120.0 . . ?
C156 C155 C154 120.0 . . ?
C156 C155 H15G 120.0 . . ?
C154 C155 H15G 120.0 . . ?
C157 C156 C155 120.0 . . ?
C157 C156 H15H 120.0 . . ?
C155 C156 H15H 120.0 . . ?
C156 C157 C158 120.0 . . ?
C156 C157 H15I 120.0 . . ?
C158 C157 H15I 120.0 . . ?
C157 C158 C153 120.0 . . ?
C157 C158 C159 120.1(2) . . ?
C153 C158 C159 119.9(2) . . ?
O30 C159 C158 110.6(3) . . ?
O30 C159 H15J 109.5 . . ?
C158 C159 H15J 109.5 . . ?
O30 C159 H15K 109.5 . . ?
C158 C159 H15K 109.5 . . ?
H15J C159 H15K 108.1 . . ?
C161 C160 C165 120.0 . . ?
C161 C160 O30 117.3(2) . . ?
C165 C160 O30 122.6(2) . . ?
C160 C161 C162 120.0 . . ?
C160 C161 H16A 120.0 . . ?
C162 C161 H16A 120.0 . . ?
C161 C162 C163 120.0 . . ?
C161 C162 H16B 120.0 . . ?
C163 C162 H16B 120.0 . . ?
C162 C163 C164 120.0 . . ?
C162 C163 C166 118.0(3) . . ?
C164 C163 C166 122.0(3) . . ?
C165 C164 C163 120.0 . . ?
C165 C164 H16C 120.0 . . ?
C163 C164 H16C 120.0 . . ?
C164 C165 C160 120.0 . . ?
C164 C165 H16D 120.0 . . ?
C160 C165 H16D 120.0 . . ?
O31 C166 O32 127.0(7) . . ?
O31 C166 C163 116.9(6) . . ?
O32 C166 C163 116.1(6) . . ?
O27 C151 O28 126.8(10) . . ?
O27 C151 C148 116.4(9) . . ?
O28 C151 C148 116.1(6) . . ?
C137 O25 H25A 109.5 . . ?
O25 C137 C138 108.8(4) . . ?
O25 C137 H13F 109.9 . . ?
C138 C137 H13F 109.9 . . ?
O25 C137 H13G 109.9 . . ?
C138 C137 H13G 109.9 . . ?
H13F C137 H13G 108.3 . . ?
H1WA O1W H1WB 101.0 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1WB O28 0.85 2.46 2.702(14) 97.3 2_556

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         2.086
_refine_diff_density_min         -1.305
_refine_diff_density_rms         0.124


# Attachment 'Complex_2_R2.cif'

data_2_R2
_database_code_depnum_ccdc_archive 'CCDC 711395'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C80 H58 Cd2 N4 O17'
_chemical_formula_weight         1572.12

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'
Cd Cd -0.8075 1.2024 '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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pnc2

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

_cell_length_a                   12.264(3)
_cell_length_b                   28.899(6)
_cell_length_c                   9.6755(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3429.2(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7471
_cell_measurement_theta_min      2.6793
_cell_measurement_theta_max      27.4794

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.1400
_exptl_crystal_size_min          0.0200
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1596
_exptl_absorpt_coefficient_mu    0.697
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8665
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean none
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            25538
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_sigmaI/netI    0.0359
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.03
_diffrn_reflns_theta_max         27.46
_reflns_number_total             7732
_reflns_number_gt                6421
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0678P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0046(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(3)
_refine_ls_number_reflns         7732
_refine_ls_number_parameters     469
_refine_ls_number_restraints     76
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0420
_refine_ls_wR_factor_ref         0.1111
_refine_ls_wR_factor_gt          0.1032
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.043
_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
Cd1 Cd 0.154488(19) 0.973655(8) 0.49939(6) 0.04541(11) Uani 1 1 d . . .
O1 O 0.8526(3) 0.52721(11) 0.8374(4) 0.0622(9) Uani 1 1 d . . .
O1W O 1.5000 0.5000 -0.2351(11) 0.167(4) Uani 1 2 d SD . .
H1W H 1.5452(7) 0.4867(3) -0.180(2) 0.250 Uiso 1 1 d D . .
O2 O 0.3115(4) 0.94603(13) 0.3608(4) 0.0841(10) Uani 1 1 d U . .
O3 O 0.9864(3) 0.55704(11) 0.9624(3) 0.0606(8) Uani 1 1 d . . .
O4 O 0.2280(2) 0.89901(10) 0.5012(5) 0.0739(8) Uani 1 1 d U . .
O5 O 0.6082(3) 0.77009(12) 0.2699(5) 0.0799(12) Uani 1 1 d . . .
O6 O 0.9066(3) 0.71794(11) 0.5225(5) 0.0779(11) Uani 1 1 d . . .
O7 O 1.1588(5) 0.6683(3) 0.1619(9) 0.149(2) Uani 1 1 d U . .
O8 O 1.3230(7) 0.6172(4) 0.2624(12) 0.183(3) Uani 1 1 d U . .
N1 N 0.2887(3) 1.01669(13) 0.6186(4) 0.0537(9) Uani 1 1 d . . .
N2 N 0.1248(3) 0.96726(12) 0.7371(4) 0.0493(8) Uani 1 1 d . . .
C1 C 0.3019(4) 0.90691(18) 0.4141(5) 0.0638(11) Uani 1 1 d U . .
C2 C 0.3807(4) 0.87035(15) 0.3773(5) 0.0540(10) Uani 1 1 d . . .
C3 C 0.4712(4) 0.88043(16) 0.2948(6) 0.0649(12) Uani 1 1 d . . .
H3A H 0.4818 0.9104 0.2623 0.078 Uiso 1 1 calc R . .
C4 C 0.5456(4) 0.84578(16) 0.2609(6) 0.0711(14) Uani 1 1 d . . .
H4A H 0.6055 0.8526 0.2056 0.085 Uiso 1 1 calc R . .
C5 C 0.5306(4) 0.80125(16) 0.3095(5) 0.0596(11) Uani 1 1 d . . .
C6 C 0.4417(4) 0.79079(17) 0.3901(6) 0.0712(14) Uani 1 1 d . . .
H6A H 0.4309 0.7607 0.4216 0.085 Uiso 1 1 calc R . .
C7 C 0.3689(4) 0.82516(18) 0.4238(6) 0.0662(13) Uani 1 1 d . . .
H7A H 0.3096 0.8179 0.4797 0.079 Uiso 1 1 calc R . .
C8 C 0.5931(5) 0.72246(18) 0.3112(7) 0.0767(16) Uani 1 1 d . . .
H8A H 0.5264 0.7100 0.2724 0.092 Uiso 1 1 calc R . .
H8B H 0.5899 0.7198 0.4111 0.092 Uiso 1 1 calc R . .
C9 C 0.6927(5) 0.69709(16) 0.2540(5) 0.0633(12) Uani 1 1 d . . .
C10 C 0.7952(4) 0.70091(15) 0.3173(5) 0.0601(12) Uani 1 1 d . . .
C11 C 0.8830(5) 0.67830(18) 0.2577(6) 0.0709(13) Uani 1 1 d . . .
H11A H 0.9513 0.6799 0.2992 0.085 Uiso 1 1 calc R . .
C12 C 0.8696(5) 0.65315(19) 0.1358(6) 0.0765(16) Uani 1 1 d . . .
H12A H 0.9293 0.6383 0.0963 0.092 Uiso 1 1 calc R . .
C13 C 0.7704(6) 0.65004(19) 0.0742(6) 0.0797(16) Uani 1 1 d . . .
H13A H 0.7627 0.6339 -0.0083 0.096 Uiso 1 1 calc R . .
C14 C 0.6806(5) 0.6710(2) 0.1349(7) 0.0760(15) Uani 1 1 d . . .
H14A H 0.6119 0.6676 0.0953 0.091 Uiso 1 1 calc R . .
C15 C 0.8121(6) 0.72975(19) 0.4461(6) 0.0791(16) Uani 1 1 d . . .
H15A H 0.8168 0.7621 0.4196 0.095 Uiso 1 1 calc R . .
H15B H 0.7489 0.7263 0.5054 0.095 Uiso 1 1 calc R . .
C16 C 0.9043(4) 0.67877(15) 0.6038(5) 0.0590(11) Uani 1 1 d . . .
C17 C 0.8232(4) 0.64577(18) 0.5979(5) 0.0600(12) Uani 1 1 d . . .
H17A H 0.7639 0.6497 0.5392 0.072 Uiso 1 1 calc R . .
C18 C 0.9911(5) 0.67335(18) 0.6940(5) 0.0710(14) Uani 1 1 d . . .
H18A H 1.0457 0.6956 0.6981 0.085 Uiso 1 1 calc R . .
C19 C 0.8309(3) 0.60658(18) 0.6806(5) 0.0545(11) Uani 1 1 d . . .
H19A H 0.7775 0.5838 0.6742 0.065 Uiso 1 1 calc R . .
C20 C 0.9964(4) 0.63450(17) 0.7786(5) 0.0612(11) Uani 1 1 d . . .
H20A H 1.0543 0.6312 0.8399 0.073 Uiso 1 1 calc R . .
C21 C 0.9165(3) 0.60071(15) 0.7726(4) 0.0472(9) Uani 1 1 d . . .
C22 C 0.9207(4) 0.55853(15) 0.8626(4) 0.0493(9) Uani 1 1 d . . .
C23 C 0.3676(5) 1.0408(2) 0.5606(6) 0.0715(14) Uani 1 1 d . . .
H23A H 0.3681 1.0438 0.4649 0.086 Uiso 1 1 calc R . .
C24 C 0.4499(5) 1.0619(2) 0.6362(7) 0.0854(18) Uani 1 1 d . . .
H24A H 0.5035 1.0791 0.5916 0.103 Uiso 1 1 calc R . .
C25 C 0.4514(4) 1.0572(2) 0.7770(7) 0.0769(15) Uani 1 1 d . . .
H25A H 0.5069 1.0705 0.8290 0.092 Uiso 1 1 calc R . .
C26 C 0.3688(4) 1.03207(17) 0.8410(6) 0.0586(11) Uani 1 1 d . . .
C27 C 0.3662(4) 1.02391(18) 0.9870(12) 0.0721(16) Uani 1 1 d . . .
H27A H 0.4204 1.0366 1.0425 0.087 Uiso 1 1 calc R . .
C28 C 0.2882(5) 0.9986(2) 1.0450(5) 0.0761(15) Uani 1 1 d . . .
H28A H 0.2894 0.9938 1.1400 0.091 Uiso 1 1 calc R . .
C29 C 0.2026(4) 0.97849(17) 0.9648(4) 0.0604(13) Uani 1 1 d . . .
C30 C 0.1184(5) 0.9522(2) 1.0177(7) 0.0851(16) Uani 1 1 d . . .
H30A H 0.1158 0.9467 1.1124 0.102 Uiso 1 1 calc R . .
C31 C 0.0392(5) 0.9342(2) 0.9354(6) 0.0832(17) Uani 1 1 d . . .
H31A H -0.0179 0.9170 0.9726 0.100 Uiso 1 1 calc R . .
C32 C 0.0461(4) 0.94212(18) 0.7931(5) 0.0646(12) Uani 1 1 d . . .
H32A H -0.0065 0.9293 0.7356 0.078 Uiso 1 1 calc R . .
C33 C 0.2019(4) 0.98536(14) 0.8195(4) 0.0466(9) Uani 1 1 d . . .
C34 C 0.2881(3) 1.01221(14) 0.7576(4) 0.0471(9) Uani 1 1 d . . .
C35 C 1.2056(8) 0.6767(4) 0.2850(10) 0.1149(19) Uani 1 1 d U . .
C36 C 1.1690(7) 0.7141(3) 0.3655(11) 0.117(2) Uani 1 1 d U . .
H36A H 1.1166 0.7346 0.3333 0.141 Uiso 1 1 calc R . .
C37 C 1.2168(10) 0.7188(4) 0.4998(14) 0.147(3) Uani 1 1 d U . .
H37A H 1.1962 0.7427 0.5584 0.176 Uiso 1 1 calc R . .
C38 C 1.2956(12) 0.6862(5) 0.5410(11) 0.157(4) Uani 1 1 d U . .
H38A H 1.3258 0.6885 0.6289 0.188 Uiso 1 1 calc R . .
C39 C 1.3276(9) 0.6528(5) 0.4591(11) 0.152(4) Uani 1 1 d U . .
H39A H 1.3806 0.6319 0.4880 0.182 Uiso 1 1 calc R . .
C40 C 1.2823(8) 0.6491(4) 0.3315(9) 0.117(2) Uani 1 1 d U . .


_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
Cd1 O1 2.204(3) 3_654 ?
Cd1 O3 2.273(3) 4_464 ?
Cd1 N2 2.336(4) . ?
Cd1 O4 2.338(3) . ?
Cd1 N1 2.364(4) . ?
Cd1 O2 2.479(4) . ?
Cd1 C1 2.769(5) . ?
O1 C22 1.256(5) . ?
O1 Cd1 2.204(3) 3_645 ?
O1W H1W 0.861(11) . ?
O2 C1 1.248(7) . ?
O3 C22 1.258(5) . ?
O3 Cd1 2.273(3) 4_665 ?
O4 C1 1.258(6) . ?
O5 C5 1.365(5) . ?
O5 C8 1.445(6) . ?
O6 C16 1.379(6) . ?
O6 C15 1.417(7) . ?
O7 C35 1.344(11) . ?
O8 C40 1.244(12) . ?
N1 C23 1.317(6) . ?
N1 C34 1.352(6) . ?
N2 C32 1.324(6) . ?
N2 C33 1.342(6) . ?
C1 C2 1.476(7) . ?
C2 C7 1.389(7) . ?
C2 C3 1.398(7) . ?
C3 C4 1.394(7) . ?
C3 H3A 0.9300 . ?
C4 C5 1.382(7) . ?
C4 H4A 0.9300 . ?
C5 C6 1.374(7) . ?
C6 C7 1.375(7) . ?
C6 H6A 0.9300 . ?
C7 H7A 0.9300 . ?
C8 C9 1.529(7) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C14 1.384(8) . ?
C9 C10 1.402(8) . ?
C10 C11 1.386(7) . ?
C10 C15 1.513(8) . ?
C11 C12 1.395(8) . ?
C11 H11A 0.9300 . ?
C12 C13 1.357(9) . ?
C12 H12A 0.9300 . ?
C13 C14 1.388(8) . ?
C13 H13A 0.9300 . ?
C14 H14A 0.9300 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.380(7) . ?
C16 C18 1.386(7) . ?
C17 C19 1.390(7) . ?
C17 H17A 0.9300 . ?
C18 C20 1.391(7) . ?
C18 H18A 0.9300 . ?
C19 C21 1.386(6) . ?
C19 H19A 0.9300 . ?
C20 C21 1.385(6) . ?
C20 H20A 0.9300 . ?
C21 C22 1.499(6) . ?
C23 C24 1.388(8) . ?
C23 H23A 0.9300 . ?
C24 C25 1.369(9) . ?
C24 H24A 0.9300 . ?
C25 C26 1.392(7) . ?
C25 H25A 0.9300 . ?
C26 C34 1.400(7) . ?
C26 C27 1.432(13) . ?
C27 C28 1.328(9) . ?
C27 H27A 0.9300 . ?
C28 C29 1.429(8) . ?
C28 H28A 0.9300 . ?
C29 C30 1.380(8) . ?
C29 C33 1.420(6) . ?
C30 C31 1.361(9) . ?
C30 H30A 0.9300 . ?
C31 C32 1.398(8) . ?
C31 H31A 0.9300 . ?
C32 H32A 0.9300 . ?
C33 C34 1.442(6) . ?
C35 C40 1.312(13) . ?
C35 C36 1.405(13) . ?
C36 C37 1.432(17) . ?
C36 H36A 0.9300 . ?
C37 C38 1.405(18) . ?
C37 H37A 0.9300 . ?
C38 C39 1.308(16) . ?
C38 H38A 0.9300 . ?
C39 C40 1.359(12) . ?
C39 H39A 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 Cd1 O3 97.26(12) 3_654 4_464 ?
O1 Cd1 N2 138.55(13) 3_654 . ?
O3 Cd1 N2 89.03(12) 4_464 . ?
O1 Cd1 O4 131.92(15) 3_654 . ?
O3 Cd1 O4 89.48(12) 4_464 . ?
N2 Cd1 O4 88.85(15) . . ?
O1 Cd1 N1 90.28(13) 3_654 . ?
O3 Cd1 N1 156.06(12) 4_464 . ?
N2 Cd1 N1 70.71(13) . . ?
O4 Cd1 N1 102.31(13) . . ?
O1 Cd1 O2 82.64(13) 3_654 . ?
O3 Cd1 O2 119.59(14) 4_464 . ?
N2 Cd1 O2 128.92(14) . . ?
O4 Cd1 O2 53.64(13) . . ?
N1 Cd1 O2 83.82(15) . . ?
O1 Cd1 C1 107.62(15) 3_654 . ?
O3 Cd1 C1 105.86(14) 4_464 . ?
N2 Cd1 C1 109.87(14) . . ?
O4 Cd1 C1 26.85(14) . . ?
N1 Cd1 C1 93.29(15) . . ?
O2 Cd1 C1 26.79(14) . . ?
C22 O1 Cd1 113.2(3) . 3_645 ?
C1 O2 Cd1 89.7(3) . . ?
C22 O3 Cd1 135.6(3) . 4_665 ?
C1 O4 Cd1 96.0(3) . . ?
C5 O5 C8 117.5(4) . . ?
C16 O6 C15 118.6(4) . . ?
C23 N1 C34 118.6(5) . . ?
C23 N1 Cd1 125.6(4) . . ?
C34 N1 Cd1 115.6(3) . . ?
C32 N2 C33 118.9(4) . . ?
C32 N2 Cd1 124.1(3) . . ?
C33 N2 Cd1 116.4(3) . . ?
O2 C1 O4 120.6(4) . . ?
O2 C1 C2 119.1(5) . . ?
O4 C1 C2 120.2(5) . . ?
O2 C1 Cd1 63.5(3) . . ?
O4 C1 Cd1 57.1(2) . . ?
C2 C1 Cd1 176.6(4) . . ?
C7 C2 C3 117.7(4) . . ?
C7 C2 C1 121.8(5) . . ?
C3 C2 C1 120.6(4) . . ?
C4 C3 C2 120.3(4) . . ?
C4 C3 H3A 119.9 . . ?
C2 C3 H3A 119.9 . . ?
C5 C4 C3 120.1(5) . . ?
C5 C4 H4A 119.9 . . ?
C3 C4 H4A 119.9 . . ?
O5 C5 C6 124.6(4) . . ?
O5 C5 C4 115.2(4) . . ?
C6 C5 C4 120.2(4) . . ?
C5 C6 C7 119.4(5) . . ?
C5 C6 H6A 120.3 . . ?
C7 C6 H6A 120.3 . . ?
C6 C7 C2 122.3(5) . . ?
C6 C7 H7A 118.8 . . ?
C2 C7 H7A 118.8 . . ?
O5 C8 C9 104.7(4) . . ?
O5 C8 H8A 110.8 . . ?
C9 C8 H8A 110.8 . . ?
O5 C8 H8B 110.8 . . ?
C9 C8 H8B 110.8 . . ?
H8A C8 H8B 108.9 . . ?
C14 C9 C10 120.2(5) . . ?
C14 C9 C8 118.4(6) . . ?
C10 C9 C8 121.3(5) . . ?
C11 C10 C9 118.5(5) . . ?
C11 C10 C15 119.7(5) . . ?
C9 C10 C15 121.8(4) . . ?
C10 C11 C12 120.4(6) . . ?
C10 C11 H11A 119.8 . . ?
C12 C11 H11A 119.8 . . ?
C13 C12 C11 120.7(5) . . ?
C13 C12 H12A 119.6 . . ?
C11 C12 H12A 119.6 . . ?
C12 C13 C14 119.8(6) . . ?
C12 C13 H13A 120.1 . . ?
C14 C13 H13A 120.1 . . ?
C9 C14 C13 120.3(6) . . ?
C9 C14 H14A 119.9 . . ?
C13 C14 H14A 119.9 . . ?
O6 C15 C10 114.2(4) . . ?
O6 C15 H15A 108.7 . . ?
C10 C15 H15A 108.7 . . ?
O6 C15 H15B 108.7 . . ?
C10 C15 H15B 108.7 . . ?
H15A C15 H15B 107.6 . . ?
O6 C16 C17 124.0(5) . . ?
O6 C16 C18 115.9(4) . . ?
C17 C16 C18 120.1(4) . . ?
C16 C17 C19 119.3(5) . . ?
C16 C17 H17A 120.3 . . ?
C19 C17 H17A 120.3 . . ?
C16 C18 C20 119.8(5) . . ?
C16 C18 H18A 120.1 . . ?
C20 C18 H18A 120.1 . . ?
C21 C19 C17 121.4(5) . . ?
C21 C19 H19A 119.3 . . ?
C17 C19 H19A 119.3 . . ?
C21 C20 C18 120.8(5) . . ?
C21 C20 H20A 119.6 . . ?
C18 C20 H20A 119.6 . . ?
C20 C21 C19 118.5(4) . . ?
C20 C21 C22 121.6(4) . . ?
C19 C21 C22 119.9(4) . . ?
O1 C22 O3 123.4(4) . . ?
O1 C22 C21 116.7(4) . . ?
O3 C22 C21 119.7(4) . . ?
N1 C23 C24 122.8(6) . . ?
N1 C23 H23A 118.6 . . ?
C24 C23 H23A 118.6 . . ?
C25 C24 C23 119.4(5) . . ?
C25 C24 H24A 120.3 . . ?
C23 C24 H24A 120.3 . . ?
C24 C25 C26 119.0(5) . . ?
C24 C25 H25A 120.5 . . ?
C26 C25 H25A 120.5 . . ?
C25 C26 C34 118.2(5) . . ?
C25 C26 C27 122.7(5) . . ?
C34 C26 C27 119.0(5) . . ?
C28 C27 C26 121.5(7) . . ?
C28 C27 H27A 119.2 . . ?
C26 C27 H27A 119.2 . . ?
C27 C28 C29 121.6(6) . . ?
C27 C28 H28A 119.2 . . ?
C29 C28 H28A 119.2 . . ?
C30 C29 C33 116.1(5) . . ?
C30 C29 C28 124.9(5) . . ?
C33 C29 C28 119.1(5) . . ?
C31 C30 C29 121.9(6) . . ?
C31 C30 H30A 119.1 . . ?
C29 C30 H30A 119.1 . . ?
C30 C31 C32 118.0(5) . . ?
C30 C31 H31A 121.0 . . ?
C32 C31 H31A 121.0 . . ?
N2 C32 C31 122.6(5) . . ?
N2 C32 H32A 118.7 . . ?
C31 C32 H32A 118.7 . . ?
N2 C33 C29 122.6(4) . . ?
N2 C33 C34 118.7(4) . . ?
C29 C33 C34 118.8(4) . . ?
N1 C34 C26 122.1(4) . . ?
N1 C34 C33 117.9(4) . . ?
C26 C34 C33 120.0(4) . . ?
C40 C35 O7 120.1(10) . . ?
C40 C35 C36 120.4(10) . . ?
O7 C35 C36 119.5(10) . . ?
C35 C36 C37 116.4(10) . . ?
C35 C36 H36A 121.8 . . ?
C37 C36 H36A 121.8 . . ?
C38 C37 C36 118.4(11) . . ?
C38 C37 H37A 120.8 . . ?
C36 C37 H37A 120.8 . . ?
C39 C38 C37 121.9(12) . . ?
C39 C38 H38A 119.1 . . ?
C37 C38 H38A 119.1 . . ?
C38 C39 C40 119.1(12) . . ?
C38 C39 H39A 120.5 . . ?
C40 C39 H39A 120.5 . . ?
O8 C40 C35 123.6(10) . . ?
O8 C40 C39 112.5(11) . . ?
C35 C40 C39 123.8(11) . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        27.46
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         1.082
_refine_diff_density_min         -0.564
_refine_diff_density_rms         0.068

# Attachment 'Complex_3_R2.cif'

data_3_R2
_database_code_depnum_ccdc_archive 'CCDC 711396'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C150 H100 N8 O30 Zn4'
_chemical_formula_weight         2755.86

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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                   7.940(2)
_cell_length_b                   26.509(8)
_cell_length_c                   16.793(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.806(4)
_cell_angle_gamma                90.00
_cell_volume                     3526.8(17)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5551
_cell_measurement_theta_min      3.0150
_cell_measurement_theta_max      27.4680

_exptl_crystal_description       Prism
_exptl_crystal_colour            White
_exptl_crystal_size_max          0.3000
_exptl_crystal_size_mid          0.2500
_exptl_crystal_size_min          0.1000
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1416
_exptl_absorpt_coefficient_mu    0.747
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8935
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean none
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            27629
_diffrn_reflns_av_R_equivalents  0.0522
_diffrn_reflns_av_sigmaI/netI    0.0539
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.57
_diffrn_reflns_theta_max         27.49
_reflns_number_total             8039
_reflns_number_gt                4712
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1705P)²+2.3820P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8039
_refine_ls_number_parameters     466
_refine_ls_number_restraints     142
_refine_ls_R_factor_all          0.1460
_refine_ls_R_factor_gt           0.0935
_refine_ls_wR_factor_ref         0.3131
_refine_ls_wR_factor_gt          0.2651
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.29954(7) 0.56700(3) 0.30883(4) 0.0610(3) Uani 1 1 d . . .
O1 O 0.3442(5) 0.5683(2) 0.1804(3) 0.0884(15) Uani 1 1 d . . .
O2 O 0.5456(5) 0.56646(15) 0.2761(2) 0.0672(10) Uani 1 1 d . . .
O3 O 2.2752(6) 0.8475(2) -0.1645(4) 0.1131(19) Uani 1 1 d . . .
O4 O 2.0679(5) 0.90008(17) -0.1906(2) 0.0713(11) Uani 1 1 d . . .
O5 O 0.9718(5) 0.5853(2) -0.0314(2) 0.0887(15) Uani 1 1 d . . .
O6 O 1.6598(5) 0.69597(18) -0.1583(4) 0.119(2) Uani 1 1 d . . .
N1 N 0.2168(6) 0.49109(18) 0.3059(3) 0.0637(11) Uani 1 1 d . . .
N2 N 0.3161(6) 0.5484(2) 0.4312(3) 0.0694(13) Uani 1 1 d . . .
C1 C 0.1700(9) 0.4629(3) 0.2430(4) 0.0840(19) Uani 1 1 d . . .
H1A H 0.1786 0.4763 0.1923 0.101 Uiso 1 1 calc R . .
C2 C 0.1088(11) 0.4139(4) 0.2496(7) 0.113(3) Uani 1 1 d . . .
H2A H 0.0812 0.3946 0.2044 0.136 Uiso 1 1 calc R . .
C3 C 0.0904(12) 0.3953(3) 0.3234(8) 0.123(3) Uani 1 1 d . . .
H3A H 0.0470 0.3630 0.3288 0.148 Uiso 1 1 calc R . .
C4 C 0.1352(11) 0.4236(3) 0.3918(6) 0.096(2) Uani 1 1 d U . .
C5 C 0.1152(14) 0.4074(4) 0.4717(8) 0.133(4) Uani 1 1 d U . .
H5A H 0.0687 0.3759 0.4804 0.159 Uiso 1 1 calc R . .
C6 C 0.1619(15) 0.4367(4) 0.5344(7) 0.120(3) Uani 1 1 d U . .
H6A H 0.1474 0.4250 0.5857 0.144 Uiso 1 1 calc R . .
C7 C 0.2315(10) 0.4841(4) 0.5241(5) 0.097(3) Uani 1 1 d . . .
C8 C 0.2861(14) 0.5166(5) 0.5869(5) 0.123(4) Uani 1 1 d . . .
H8A H 0.2761 0.5066 0.6394 0.148 Uiso 1 1 calc R . .
C9 C 0.3535(14) 0.5628(4) 0.5714(6) 0.118(3) Uani 1 1 d . . .
H9A H 0.3919 0.5837 0.6133 0.142 Uiso 1 1 calc R . .
C10 C 0.3645(10) 0.5785(3) 0.4928(4) 0.091(2) Uani 1 1 d . . .
H10A H 0.4064 0.6105 0.4828 0.109 Uiso 1 1 calc R . .
C11 C 0.2514(7) 0.5021(3) 0.4462(3) 0.0693(16) Uani 1 1 d . . .
C12 C 0.1999(7) 0.4716(2) 0.3798(4) 0.0683(15) Uani 1 1 d . . .
C13 C 0.4993(7) 0.5682(2) 0.2023(4) 0.0653(15) Uani 1 1 d . . .
C14 C 0.6274(7) 0.5714(3) 0.1424(3) 0.0697(16) Uani 1 1 d U . .
C15 C 0.5786(8) 0.5720(3) 0.0615(4) 0.099(2) Uani 1 1 d U . .
H15A H 0.4647 0.5699 0.0451 0.119 Uiso 1 1 calc R . .
C16 C 0.6977(8) 0.5758(4) 0.0047(4) 0.105(2) Uani 1 1 d U . .
H16A H 0.6641 0.5752 -0.0494 0.126 Uiso 1 1 calc R . .
C17 C 0.8640(7) 0.5803(3) 0.0292(4) 0.0789(18) Uani 1 1 d U . .
C18 C 0.9160(6) 0.5774(2) 0.1098(3) 0.0604(14) Uani 1 1 d . . .
H18A H 1.0302 0.5783 0.1262 0.072 Uiso 1 1 calc R . .
C19 C 0.7966(6) 0.57323(19) 0.1647(3) 0.0549(12) Uani 1 1 d . . .
H19A H 0.8313 0.5716 0.2186 0.066 Uiso 1 1 calc R . .
C20 C 1.1446(6) 0.5880(3) -0.0080(4) 0.0707(16) Uani 1 1 d . . .
H20A H 1.1817 0.5566 0.0171 0.085 Uiso 1 1 calc R . .
H20B H 1.1652 0.6151 0.0302 0.085 Uiso 1 1 calc R . .
C21 C 1.2406(6) 0.5975(2) -0.0805(3) 0.0582(13) Uani 1 1 d . . .
C22 C 1.3090(6) 0.6441(2) -0.0938(3) 0.0617(13) Uani 1 1 d . . .
H22A H 1.2898 0.6703 -0.0587 0.074 Uiso 1 1 calc R . .
C23 C 1.4044(6) 0.6532(2) -0.1573(4) 0.0635(14) Uani 1 1 d . . .
C24 C 1.4336(8) 0.6134(3) -0.2087(4) 0.0755(17) Uani 1 1 d . . .
H24A H 1.4979 0.6187 -0.2522 0.091 Uiso 1 1 calc R . .
C25 C 1.3696(9) 0.5675(3) -0.1957(4) 0.0796(18) Uani 1 1 d . . .
H25A H 1.3922 0.5410 -0.2298 0.096 Uiso 1 1 calc R . .
C26 C 1.2703(8) 0.5589(2) -0.1322(4) 0.0757(17) Uani 1 1 d . . .
H26A H 1.2240 0.5272 -0.1247 0.091 Uiso 1 1 calc R . .
C27 C 1.4854(8) 0.7033(3) -0.1697(5) 0.092(2) Uani 1 1 d . . .
H27A H 1.4562 0.7156 -0.2233 0.111 Uiso 1 1 calc R . .
H27B H 1.4477 0.7278 -0.1318 0.111 Uiso 1 1 calc R . .
C28 C 1.7622(8) 0.7374(3) -0.1619(6) 0.102(3) Uani 1 1 d U . .
C29 C 1.7057(7) 0.7865(2) -0.1723(5) 0.0802(19) Uani 1 1 d . . .
H29A H 1.5909 0.7939 -0.1761 0.096 Uiso 1 1 calc R . .
C30 C 1.8252(7) 0.8246(2) -0.1770(4) 0.0699(15) Uani 1 1 d . . .
H30A H 1.7888 0.8575 -0.1862 0.084 Uiso 1 1 calc R . .
C31 C 1.9945(7) 0.8150(2) -0.1685(5) 0.085(2) Uani 1 1 d . . .
C32 C 2.0484(9) 0.7663(3) -0.1547(8) 0.153(5) Uani 1 1 d U . .
H32A H 2.1631 0.7595 -0.1463 0.184 Uiso 1 1 calc R . .
C33 C 1.9314(9) 0.7269(3) -0.1533(8) 0.152(4) Uani 1 1 d U . .
H33A H 1.9683 0.6938 -0.1467 0.182 Uiso 1 1 calc R . .
C34 C 2.1211(8) 0.8564(3) -0.1751(4) 0.0825(19) Uani 1 1 d . . .
C35 C 2.336(3) 0.7425(4) 0.0858(7) 0.310(8) Uani 0.50 1 d PGDU . .
C36 C 2.412(3) 0.7813(5) 0.0455(9) 0.313(8) Uani 0.50 1 d PGDU . .
C37 C 2.587(3) 0.7843(5) 0.0460(10) 0.316(8) Uani 0.50 1 d PGDU . .
C38 C 2.686(3) 0.7484(4) 0.0869(8) 0.316(8) Uani 0.50 1 d PGDU . .
C39 C 2.611(3) 0.7095(5) 0.1272(9) 0.312(8) Uani 0.50 1 d PGDU . .
C40 C 2.436(3) 0.7065(5) 0.1266(9) 0.310(8) Uani 0.50 1 d PGDU . .
C41 C 2.151(3) 0.7393(5) 0.0846(8) 0.313(8) Uani 0.50 1 d PDU . .
O7 O 2.075(3) 0.7066(6) 0.1180(10) 0.318(9) Uani 0.50 1 d PDU . .
O8 O 2.075(3) 0.7753(6) 0.0439(11) 0.336(9) Uani 0.50 1 d PDU . .
H8B H 1.9726 0.7722 0.0458 0.503 Uiso 0.50 1 calc PR . .
O9 O 2.867(3) 0.7517(6) 0.0885(10) 0.333(9) Uani 0.50 1 d PDU . .
H9B H 2.9083 0.7249 0.1043 0.499 Uiso 0.50 1 calc PR . .


_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.
142 restraints were used in the refinement, details information are listed
as follow:
dang 2.450 0.005 o9 c37 o9 c39
dang 2.460 0.005 c41 c36 c41 c40
dfix 1.220 0.005 c41 o7
dfix 1.303 0.005 c41 o8
dfix 1.510 0.005 c41 c35
dfix 1.430 0.005 o9 c38
sadi 0.005 o7 c36 o8 c40
dang 2.200 0.005 o7 o8
flat 0.01 o7 o8 c41 c35 c36 c37 c38 c39 c40 o9
simu 0.005 o7 o8 c41 c35 c36 c37 c38 c39 c40 o9
delu 0.005 o7 o8 c41 c35 c36 c37 c38 c39 c40 o9
simu c4 c5 c6
simu 0.01 c14 c15 c16 c17
simu c28 c33 c32
;

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 O4 2.036(4) 4_376 ?
Zn1 O2 2.065(4) . ?
Zn1 N2 2.109(5) . ?
Zn1 N1 2.117(5) . ?
Zn1 O1 2.210(5) . ?
Zn1 O3 2.321(6) 4_376 ?
Zn1 C13 2.469(6) . ?
Zn1 C34 2.500(7) 4_376 ?
O1 C13 1.261(7) . ?
O2 C13 1.270(7) . ?
O3 C34 1.247(8) . ?
O3 Zn1 2.321(6) 4_775 ?
O4 C34 1.253(8) . ?
O4 Zn1 2.036(4) 4_775 ?
O5 C17 1.379(7) . ?
O5 C20 1.404(6) . ?
O6 C28 1.371(8) . ?
O6 C27 1.398(7) . ?
N1 C1 1.328(8) . ?
N1 C12 1.359(7) . ?
N2 C10 1.341(9) . ?
N2 C11 1.361(8) . ?
C1 C2 1.392(12) . ?
C1 H1A 0.9300 . ?
C2 C3 1.350(13) . ?
C2 H2A 0.9300 . ?
C3 C4 1.398(13) . ?
C3 H3A 0.9300 . ?
C4 C12 1.393(10) . ?
C4 C5 1.427(14) . ?
C5 C6 1.339(15) . ?
C5 H5A 0.9300 . ?
C6 C7 1.389(13) . ?
C6 H6A 0.9300 . ?
C7 C8 1.408(13) . ?
C7 C11 1.411(9) . ?
C8 C9 1.368(13) . ?
C8 H8A 0.9300 . ?
C9 C10 1.392(13) . ?
C9 H9A 0.9300 . ?
C10 H10A 0.9300 . ?
C11 C12 1.415(9) . ?
C13 C14 1.480(8) . ?
C14 C19 1.372(7) . ?
C14 C15 1.387(9) . ?
C15 C16 1.390(9) . ?
C15 H15A 0.9300 . ?
C16 C17 1.362(8) . ?
C16 H16A 0.9300 . ?
C17 C18 1.390(8) . ?
C18 C19 1.370(7) . ?
C18 H18A 0.9300 . ?
C19 H19A 0.9300 . ?
C20 C21 1.499(8) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C26 1.372(9) . ?
C21 C22 1.374(8) . ?
C22 C23 1.370(8) . ?
C22 H22A 0.9300 . ?
C23 C24 1.391(9) . ?
C23 C27 1.497(8) . ?
C24 C25 1.343(9) . ?
C24 H24A 0.9300 . ?
C25 C26 1.386(9) . ?
C25 H25A 0.9300 . ?
C26 H26A 0.9300 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C33 1.371(9) . ?
C28 C29 1.385(9) . ?
C29 C30 1.390(8) . ?
C29 H29A 0.9300 . ?
C30 C31 1.366(8) . ?
C30 H30A 0.9300 . ?
C31 C32 1.374(11) . ?
C31 C34 1.499(9) . ?
C32 C33 1.399(10) . ?
C32 H32A 0.9300 . ?
C33 H33A 0.9300 . ?
C34 Zn1 2.500(7) 4_775 ?
C35 C36 1.3900 . ?
C35 C40 1.3900 . ?
C35 C41 1.471(3) . ?
C36 C37 1.3900 . ?
C37 C38 1.3900 . ?
C38 C39 1.3900 . ?
C38 O9 1.435(3) . ?
C39 C40 1.3900 . ?
C41 O7 1.213(5) . ?
C41 O8 1.301(5) . ?
O8 H8B 0.8200 . ?
O9 H9B 0.8200 . ?

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
O4 Zn1 O2 151.06(18) 4_376 . ?
O4 Zn1 N2 95.37(17) 4_376 . ?
O2 Zn1 N2 105.02(17) . . ?
O4 Zn1 N1 97.38(18) 4_376 . ?
O2 Zn1 N1 106.56(17) . . ?
N2 Zn1 N1 78.5(2) . . ?
O4 Zn1 O1 101.61(16) 4_376 . ?
O2 Zn1 O1 61.56(16) . . ?
N2 Zn1 O1 162.06(18) . . ?
N1 Zn1 O1 93.54(19) . . ?
O4 Zn1 O3 59.59(17) 4_376 4_376 ?
O2 Zn1 O3 98.66(17) . 4_376 ?
N2 Zn1 O3 92.3(2) . 4_376 ?
N1 Zn1 O3 154.60(18) . 4_376 ?
O1 Zn1 O3 101.2(2) . 4_376 ?
O4 Zn1 C13 128.42(18) 4_376 . ?
O2 Zn1 C13 30.92(17) . . ?
N2 Zn1 C13 135.06(18) . . ?
N1 Zn1 C13 102.07(19) . . ?
O1 Zn1 C13 30.65(17) . . ?
O3 Zn1 C13 101.1(2) 4_376 . ?
O4 Zn1 C34 29.9(2) 4_376 4_376 ?
O2 Zn1 C34 126.0(2) . 4_376 ?
N2 Zn1 C34 94.8(2) . 4_376 ?
N1 Zn1 C34 126.7(2) . 4_376 ?
O1 Zn1 C34 102.8(2) . 4_376 ?
O3 Zn1 C34 29.7(2) 4_376 4_376 ?
C13 Zn1 C34 117.6(2) . 4_376 ?
C13 O1 Zn1 86.1(4) . . ?
C13 O2 Zn1 92.4(3) . . ?
C34 O3 Zn1 83.1(5) . 4_775 ?
C34 O4 Zn1 96.0(4) . 4_775 ?
C17 O5 C20 116.2(4) . . ?
C28 O6 C27 117.9(5) . . ?
C1 N1 C12 118.2(6) . . ?
C1 N1 Zn1 128.7(5) . . ?
C12 N1 Zn1 112.9(4) . . ?
C10 N2 C11 119.1(6) . . ?
C10 N2 Zn1 127.5(5) . . ?
C11 N2 Zn1 113.0(4) . . ?
N1 C1 C2 122.8(8) . . ?
N1 C1 H1A 118.6 . . ?
C2 C1 H1A 118.6 . . ?
C3 C2 C1 118.3(9) . . ?
C3 C2 H2A 120.9 . . ?
C1 C2 H2A 120.9 . . ?
C2 C3 C4 121.4(8) . . ?
C2 C3 H3A 119.3 . . ?
C4 C3 H3A 119.3 . . ?
C12 C4 C3 116.5(8) . . ?
C12 C4 C5 118.4(10) . . ?
C3 C4 C5 125.0(9) . . ?
C6 C5 C4 121.5(10) . . ?
C6 C5 H5A 119.2 . . ?
C4 C5 H5A 119.2 . . ?
C5 C6 C7 121.2(9) . . ?
C5 C6 H6A 119.4 . . ?
C7 C6 H6A 119.4 . . ?
C6 C7 C8 124.5(9) . . ?
C6 C7 C11 119.4(9) . . ?
C8 C7 C11 116.1(9) . . ?
C9 C8 C7 120.7(8) . . ?
C9 C8 H8A 119.6 . . ?
C7 C8 H8A 119.6 . . ?
C8 C9 C10 119.8(9) . . ?
C8 C9 H9A 120.1 . . ?
C10 C9 H9A 120.1 . . ?
N2 C10 C9 121.4(9) . . ?
N2 C10 H10A 119.3 . . ?
C9 C10 H10A 119.3 . . ?
N2 C11 C7 122.9(7) . . ?
N2 C11 C12 117.6(5) . . ?
C7 C11 C12 119.5(7) . . ?
N1 C12 C4 122.7(7) . . ?
N1 C12 C11 117.5(6) . . ?
C4 C12 C11 119.8(7) . . ?
O1 C13 O2 119.9(5) . . ?
O1 C13 C14 120.2(5) . . ?
O2 C13 C14 119.9(5) . . ?
O1 C13 Zn1 63.3(3) . . ?
O2 C13 Zn1 56.7(3) . . ?
C14 C13 Zn1 175.7(5) . . ?
C19 C14 C15 118.2(5) . . ?
C19 C14 C13 121.4(5) . . ?
C15 C14 C13 120.4(5) . . ?
C14 C15 C16 120.9(6) . . ?
C14 C15 H15A 119.5 . . ?
C16 C15 H15A 119.5 . . ?
C17 C16 C15 119.3(7) . . ?
C17 C16 H16A 120.4 . . ?
C15 C16 H16A 120.4 . . ?
C16 C17 O5 115.0(6) . . ?
C16 C17 C18 120.6(6) . . ?
O5 C17 C18 124.4(5) . . ?
C19 C18 C17 119.0(5) . . ?
C19 C18 H18A 120.5 . . ?
C17 C18 H18A 120.5 . . ?
C18 C19 C14 121.9(5) . . ?
C18 C19 H19A 119.1 . . ?
C14 C19 H19A 119.1 . . ?
O5 C20 C21 108.8(5) . . ?
O5 C20 H20A 109.9 . . ?
C21 C20 H20A 109.9 . . ?
O5 C20 H20B 109.9 . . ?
C21 C20 H20B 109.9 . . ?
H20A C20 H20B 108.3 . . ?
C26 C21 C22 118.7(5) . . ?
C26 C21 C20 120.5(6) . . ?
C22 C21 C20 120.7(5) . . ?
C23 C22 C21 122.0(5) . . ?
C23 C22 H22A 119.0 . . ?
C21 C22 H22A 119.0 . . ?
C22 C23 C24 118.2(5) . . ?
C22 C23 C27 122.0(6) . . ?
C24 C23 C27 119.7(6) . . ?
C25 C24 C23 120.4(6) . . ?
C25 C24 H24A 119.8 . . ?
C23 C24 H24A 119.8 . . ?
C24 C25 C26 120.9(6) . . ?
C24 C25 H25A 119.6 . . ?
C26 C25 H25A 119.6 . . ?
C21 C26 C25 119.7(6) . . ?
C21 C26 H26A 120.1 . . ?
C25 C26 H26A 120.1 . . ?
O6 C27 C23 106.7(5) . . ?
O6 C27 H27A 110.4 . . ?
C23 C27 H27A 110.4 . . ?
O6 C27 H27B 110.4 . . ?
C23 C27 H27B 110.4 . . ?
H27A C27 H27B 108.6 . . ?
O6 C28 C33 114.4(6) . . ?
O6 C28 C29 124.8(6) . . ?
C33 C28 C29 120.8(6) . . ?
C28 C29 C30 118.2(5) . . ?
C28 C29 H29A 120.9 . . ?
C30 C29 H29A 120.9 . . ?
C31 C30 C29 122.0(6) . . ?
C31 C30 H30A 119.0 . . ?
C29 C30 H30A 119.0 . . ?
C30 C31 C32 119.0(6) . . ?
C30 C31 C34 121.1(6) . . ?
C32 C31 C34 119.9(6) . . ?
C31 C32 C33 120.3(7) . . ?
C31 C32 H32A 119.9 . . ?
C33 C32 H32A 119.9 . . ?
C28 C33 C32 119.6(7) . . ?
C28 C33 H33A 120.2 . . ?
C32 C33 H33A 120.2 . . ?
O3 C34 O4 121.2(6) . . ?
O3 C34 C31 120.4(7) . . ?
O4 C34 C31 118.3(6) . . ?
O3 C34 Zn1 67.2(4) . 4_775 ?
O4 C34 Zn1 54.1(3) . 4_775 ?
C31 C34 Zn1 172.4(6) . 4_775 ?
C36 C35 C40 120.0 . . ?
C36 C35 C41 119.8(3) . . ?
C40 C35 C41 120.2(3) . . ?
C37 C36 C35 120.0 . . ?
C36 C37 C38 120.0 . . ?
C37 C38 C39 120.0 . . ?
C37 C38 O9 120.1(3) . . ?
C39 C38 O9 119.8(3) . . ?
C40 C39 C38 120.0 . . ?
C39 C40 C35 120.0 . . ?
O7 C41 O8 122.6(8) . . ?
O7 C41 C35 124.1(7) . . ?
O8 C41 C35 113.3(6) . . ?
C41 O8 H8B 109.5 . . ?
C38 O9 H9B 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.950
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.090

# Attachment 'Complex_4.cif'

data_4
_database_code_depnum_ccdc_archive 'CCDC 711397'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H16 N4 O8 Zn2'
_chemical_formula_weight         667.19

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)

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

_cell_length_a                   9.150(18)
_cell_length_b                   13.76(3)
_cell_length_c                   10.229(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.17(4)
_cell_angle_gamma                90.00
_cell_volume                     1286(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1277
_cell_measurement_theta_min      2.4831
_cell_measurement_theta_max      27.2914

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.2200
_exptl_crystal_size_mid          0.0900
_exptl_crystal_size_min          0.0800
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.723
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             672
_exptl_absorpt_coefficient_mu    1.927
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6963
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean none
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9722
_diffrn_reflns_av_R_equivalents  0.0584
_diffrn_reflns_av_sigmaI/netI    0.0886
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.99
_diffrn_reflns_theta_max         27.26
_reflns_number_total             5189
_reflns_number_gt                3487
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0725P)²+2.4368P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(3)
_refine_ls_number_reflns         5189
_refine_ls_number_parameters     369
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1108
_refine_ls_R_factor_gt           0.0707
_refine_ls_wR_factor_ref         0.1816
_refine_ls_wR_factor_gt          0.1523
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_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 0.13428(10) 0.94253(7) 0.89650(9) 0.0381(3) Uani 1 1 d . . .
Zn2 Zn 0.61486(10) 0.93362(8) 0.60154(9) 0.0378(3) Uani 1 1 d . . .
O1 O 0.3191(7) 1.0250(5) 0.8587(6) 0.0368(15) Uani 1 1 d . . .
O2 O 0.2284(8) 0.8545(5) 0.7528(7) 0.0461(18) Uani 1 1 d . . .
O3 O 0.5023(8) 1.0293(5) 0.7231(8) 0.0467(18) Uani 1 1 d . . .
O4 O 0.4274(7) 0.8513(5) 0.6306(6) 0.0401(15) Uani 1 1 d . . .
O5 O 0.8040(7) 1.0205(5) 0.6315(6) 0.0397(15) Uani 1 1 d . . .
O6 O 0.7248(8) 0.8559(5) 0.7593(7) 0.0455(18) Uani 1 1 d . . .
O7 O 0.9405(7) 0.8576(5) 0.8755(6) 0.0422(16) Uiso 1 1 d . . .
O8 O 1.0087(8) 1.0294(5) 0.7628(7) 0.0443(17) Uiso 1 1 d . . .
N1 N 0.0621(9) 1.0173(7) 1.0683(8) 0.044(2) Uani 1 1 d . . .
N2 N 0.2248(9) 0.8539(6) 1.0555(8) 0.0423(19) Uani 1 1 d . . .
N3 N 0.5455(9) 1.0052(6) 0.4172(8) 0.0381(18) Uani 1 1 d . . .
N4 N 0.7054(8) 0.8392(6) 0.4584(7) 0.0344(17) Uani 1 1 d . . .
C1 C 0.3910(11) 0.9892(7) 0.7684(9) 0.037(2) Uani 1 1 d . . .
C2 C 0.3476(12) 0.8884(7) 0.7117(11) 0.042(2) Uani 1 1 d . . .
C3 C 0.8480(11) 0.8901(7) 0.7906(10) 0.038(2) Uani 1 1 d . . .
C4 C 0.8896(11) 0.9868(7) 0.7237(10) 0.038(2) Uani 1 1 d . . .
C5 C -0.0178(12) 1.0994(8) 1.0752(12) 0.058(3) Uani 1 1 d . . .
H5A H -0.0392 1.1351 0.9994 0.070 Uiso 1 1 calc R . .
C6 C -0.0709(14) 1.1331(10) 1.1980(14) 0.069(4) Uani 1 1 d . . .
H6A H -0.1218 1.1914 1.2009 0.082 Uiso 1 1 calc R . .
C7 C -0.0473(14) 1.0808(9) 1.3071(12) 0.065(3) Uani 1 1 d . . .
H7A H -0.0871 1.1001 1.3847 0.078 Uiso 1 1 calc R . .
C8 C 0.0419(13) 0.9929(9) 1.3032(12) 0.058(3) Uani 1 1 d . . .
C9 C 0.0709(14) 0.9404(14) 1.4161(9) 0.072(4) Uani 1 1 d . . .
H9A H 0.0357 0.9601 1.4955 0.086 Uiso 1 1 calc R . .
C10 C 0.1563(15) 0.8555(10) 1.4068(10) 0.062(3) Uani 1 1 d . . .
H10A H 0.1762 0.8182 1.4815 0.075 Uiso 1 1 calc R . .
C11 C 0.2110(12) 0.8262(9) 1.2902(11) 0.055(3) Uani 1 1 d . . .
C12 C 0.3033(14) 0.7417(9) 1.2724(13) 0.060(4) Uani 1 1 d . . .
H12A H 0.3314 0.7035 1.3445 0.073 Uiso 1 1 calc R . .
C13 C 0.3485(14) 0.7177(9) 1.1548(15) 0.069(4) Uani 1 1 d . . .
H13A H 0.4065 0.6628 1.1459 0.083 Uiso 1 1 calc R . .
C14 C 0.3095(12) 0.7743(7) 1.0450(11) 0.051(3) Uani 1 1 d . . .
H14A H 0.3423 0.7570 0.9638 0.062 Uiso 1 1 calc R . .
C15 C 0.1811(11) 0.8787(8) 1.1746(10) 0.039(2) Uani 1 1 d . . .
C16 C 0.0909(11) 0.9682(7) 1.1813(9) 0.042(2) Uani 1 1 d . . .
C17 C 0.4721(12) 1.0866(8) 0.4001(11) 0.054(3) Uani 1 1 d . . .
H17A H 0.4445 1.1208 0.4731 0.065 Uiso 1 1 calc R . .
C18 C 0.4339(15) 1.1235(10) 0.2750(13) 0.069(4) Uani 1 1 d . . .
H18A H 0.3803 1.1807 0.2658 0.082 Uiso 1 1 calc R . .
C19 C 0.4762(13) 1.0745(8) 0.1659(11) 0.055(3) Uani 1 1 d . . .
H19A H 0.4495 1.0977 0.0826 0.066 Uiso 1 1 calc R . .
C20 C 0.5609(11) 0.9884(8) 0.1814(10) 0.047(3) Uani 1 1 d . . .
C21 C 0.6129(11) 0.9367(13) 0.0762(9) 0.060(3) Uani 1 1 d . . .
H21A H 0.5925 0.9590 -0.0087 0.072 Uiso 1 1 calc R . .
C22 C 0.6951(14) 0.8518(9) 0.0964(10) 0.057(3) Uani 1 1 d . . .
H22A H 0.7293 0.8183 0.0253 0.068 Uiso 1 1 calc R . .
C23 C 0.7259(11) 0.8173(8) 0.2238(9) 0.044(2) Uani 1 1 d . . .
C24 C 0.8126(12) 0.7320(8) 0.2546(11) 0.047(3) Uani 1 1 d . . .
H24A H 0.8485 0.6955 0.1869 0.056 Uiso 1 1 calc R . .
C25 C 0.8425(12) 0.7043(8) 0.3792(11) 0.051(3) Uani 1 1 d . . .
H25A H 0.9000 0.6498 0.3975 0.062 Uiso 1 1 calc R . .
C26 C 0.7855(11) 0.7592(7) 0.4829(11) 0.044(2) Uani 1 1 d . . .
H26A H 0.8042 0.7391 0.5690 0.053 Uiso 1 1 calc R . .
C27 C 0.6793(10) 0.8669(8) 0.3325(9) 0.039(2) Uani 1 1 d . . .
C28 C 0.5913(9) 0.9556(7) 0.3098(8) 0.038(2) Uani 1 1 d . . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 2.091(7) . ?
Zn1 O8 2.109(8) 1_455 ?
Zn1 O2 2.124(8) . ?
Zn1 O7 2.125(8) 1_455 ?
Zn1 N2 2.160(9) . ?
Zn1 N1 2.171(9) . ?
Zn2 O4 2.090(7) . ?
Zn2 O5 2.112(7) . ?
Zn2 O3 2.117(7) . ?
Zn2 O6 2.140(8) . ?
Zn2 N4 2.158(8) . ?
Zn2 N3 2.190(8) . ?
O1 C1 1.263(11) . ?
O2 C2 1.279(13) . ?
O3 C1 1.269(12) . ?
O4 C2 1.245(12) . ?
O5 C4 1.279(11) . ?
O6 C3 1.247(12) . ?
O7 C3 1.260(12) . ?
O7 Zn1 2.125(7) 1_655 ?
O8 C4 1.282(12) . ?
O8 Zn1 2.109(8) 1_655 ?
N1 C16 1.352(13) . ?
N1 C5 1.349(13) . ?
N2 C15 1.347(13) . ?
N2 C14 1.349(12) . ?
N3 C17 1.313(13) . ?
N3 C28 1.379(12) . ?
N4 C26 1.339(12) . ?
N4 C27 1.351(12) . ?
C1 C2 1.547(11) . ?
C3 C4 1.552(11) . ?
C5 C6 1.448(17) . ?
C5 H5A 0.9300 . ?
C6 C7 1.335(18) . ?
C6 H6A 0.9300 . ?
C7 C8 1.461(18) . ?
C7 H7A 0.9300 . ?
C8 C9 1.376(18) . ?
C8 C16 1.390(15) . ?
C9 C10 1.41(2) . ?
C9 H9A 0.9300 . ?
C10 C11 1.380(17) . ?
C10 H10A 0.9300 . ?
C11 C15 1.400(14) . ?
C11 C12 1.454(18) . ?
C12 C13 1.33(2) . ?
C12 H12A 0.9300 . ?
C13 C14 1.397(16) . ?
C13 H13A 0.9300 . ?
C14 H14A 0.9300 . ?
C15 C16 1.486(14) . ?
C17 C18 1.402(16) . ?
C17 H17A 0.9300 . ?
C18 C19 1.377(16) . ?
C18 H18A 0.9300 . ?
C19 C20 1.419(15) . ?
C19 H19A 0.9300 . ?
C20 C21 1.395(17) . ?
C20 C28 1.402(13) . ?
C21 C22 1.40(2) . ?
C21 H21A 0.9300 . ?
C22 C23 1.401(14) . ?
C22 H22A 0.9300 . ?
C23 C27 1.391(13) . ?
C23 C24 1.442(15) . ?
C24 C25 1.344(15) . ?
C24 H24A 0.9300 . ?
C25 C26 1.424(14) . ?
C25 H25A 0.9300 . ?
C26 H26A 0.9300 . ?
C27 C28 1.473(14) . ?

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 O8 89.4(3) . 1_455 ?
O1 Zn1 O2 79.5(3) . . ?
O8 Zn1 O2 95.9(3) 1_455 . ?
O1 Zn1 O7 163.6(2) . 1_455 ?
O8 Zn1 O7 79.9(3) 1_455 1_455 ?
O2 Zn1 O7 89.1(3) . 1_455 ?
O1 Zn1 N2 99.5(3) . . ?
O8 Zn1 N2 168.7(3) 1_455 . ?
O2 Zn1 N2 92.6(3) . . ?
O7 Zn1 N2 92.8(3) 1_455 . ?
O1 Zn1 N1 100.2(3) . . ?
O8 Zn1 N1 94.4(3) 1_455 . ?
O2 Zn1 N1 169.7(3) . . ?
O7 Zn1 N1 93.0(3) 1_455 . ?
N2 Zn1 N1 77.3(3) . . ?
O4 Zn2 O5 163.4(3) . . ?
O4 Zn2 O3 79.9(3) . . ?
O5 Zn2 O3 89.1(3) . . ?
O4 Zn2 O6 88.7(3) . . ?
O5 Zn2 O6 80.0(3) . . ?
O3 Zn2 O6 95.2(3) . . ?
O4 Zn2 N4 96.8(3) . . ?
O5 Zn2 N4 95.6(3) . . ?
O3 Zn2 N4 172.3(3) . . ?
O6 Zn2 N4 91.7(3) . . ?
O4 Zn2 N3 99.5(3) . . ?
O5 Zn2 N3 93.8(3) . . ?
O3 Zn2 N3 95.7(3) . . ?
O6 Zn2 N3 167.3(3) . . ?
N4 Zn2 N3 77.9(3) . . ?
C1 O1 Zn1 112.5(6) . . ?
C2 O2 Zn1 113.9(6) . . ?
C1 O3 Zn2 111.8(6) . . ?
C2 O4 Zn2 112.9(7) . . ?
C4 O5 Zn2 111.4(6) . . ?
C3 O6 Zn2 112.7(6) . . ?
C3 O7 Zn1 113.5(7) . 1_655 ?
C4 O8 Zn1 111.4(7) . 1_655 ?
C16 N1 C5 117.0(9) . . ?
C16 N1 Zn1 113.7(7) . . ?
C5 N1 Zn1 129.0(8) . . ?
C15 N2 C14 118.5(9) . . ?
C15 N2 Zn1 114.7(7) . . ?
C14 N2 Zn1 126.6(7) . . ?
C17 N3 C28 119.5(9) . . ?
C17 N3 Zn2 128.4(7) . . ?
C28 N3 Zn2 112.2(6) . . ?
C26 N4 C27 118.5(8) . . ?
C26 N4 Zn2 126.5(7) . . ?
C27 N4 Zn2 115.0(6) . . ?
O1 C1 O3 124.0(9) . . ?
O1 C1 C2 119.4(8) . . ?
O3 C1 C2 116.5(8) . . ?
O4 C2 O2 127.7(10) . . ?
O4 C2 C1 118.0(9) . . ?
O2 C2 C1 114.2(9) . . ?
O6 C3 O7 127.3(9) . . ?
O6 C3 C4 116.8(8) . . ?
O7 C3 C4 115.9(9) . . ?
O5 C4 O8 122.6(10) . . ?
O5 C4 C3 118.7(8) . . ?
O8 C4 C3 118.7(8) . . ?
N1 C5 C6 121.5(11) . . ?
N1 C5 H5A 119.2 . . ?
C6 C5 H5A 119.2 . . ?
C7 C6 C5 120.4(12) . . ?
C7 C6 H6A 119.8 . . ?
C5 C6 H6A 119.8 . . ?
C6 C7 C8 119.2(11) . . ?
C6 C7 H7A 120.4 . . ?
C8 C7 H7A 120.4 . . ?
C9 C8 C16 124.6(13) . . ?
C9 C8 C7 119.6(12) . . ?
C16 C8 C7 115.8(11) . . ?
C8 C9 C10 117.4(10) . . ?
C8 C9 H9A 121.3 . . ?
C10 C9 H9A 121.3 . . ?
C11 C10 C9 122.0(10) . . ?
C11 C10 H10A 119.0 . . ?
C9 C10 H10A 119.0 . . ?
C10 C11 C15 121.0(12) . . ?
C10 C11 C12 125.7(11) . . ?
C15 C11 C12 113.3(10) . . ?
C13 C12 C11 121.4(10) . . ?
C13 C12 H12A 119.3 . . ?
C11 C12 H12A 119.3 . . ?
C12 C13 C14 120.5(12) . . ?
C12 C13 H13A 119.7 . . ?
C14 C13 H13A 119.7 . . ?
N2 C14 C13 120.8(11) . . ?
N2 C14 H14A 119.6 . . ?
C13 C14 H14A 119.6 . . ?
N2 C15 C11 125.4(10) . . ?
N2 C15 C16 116.4(8) . . ?
C11 C15 C16 118.2(9) . . ?
N1 C16 C8 126.0(10) . . ?
N1 C16 C15 117.2(8) . . ?
C8 C16 C15 116.8(10) . . ?
N3 C17 C18 122.0(10) . . ?
N3 C17 H17A 119.0 . . ?
C18 C17 H17A 119.0 . . ?
C19 C18 C17 119.7(11) . . ?
C19 C18 H18A 120.2 . . ?
C17 C18 H18A 120.2 . . ?
C18 C19 C20 119.6(11) . . ?
C18 C19 H19A 120.2 . . ?
C20 C19 H19A 120.2 . . ?
C21 C20 C28 119.9(11) . . ?
C21 C20 C19 123.2(11) . . ?
C28 C20 C19 116.9(10) . . ?
C22 C21 C20 121.0(9) . . ?
C22 C21 H21A 119.5 . . ?
C20 C21 H21A 119.5 . . ?
C21 C22 C23 120.0(10) . . ?
C21 C22 H22A 120.0 . . ?
C23 C22 H22A 120.0 . . ?
C27 C23 C22 121.5(10) . . ?
C27 C23 C24 114.5(9) . . ?
C22 C23 C24 124.0(10) . . ?
C25 C24 C23 121.2(9) . . ?
C25 C24 H24A 119.4 . . ?
C23 C24 H24A 119.4 . . ?
C24 C25 C26 119.5(10) . . ?
C24 C25 H25A 120.2 . . ?
C26 C25 H25A 120.2 . . ?
N4 C26 C25 121.0(10) . . ?
N4 C26 H26A 119.5 . . ?
C25 C26 H26A 119.5 . . ?
N4 C27 C23 125.2(10) . . ?
N4 C27 C28 116.8(8) . . ?
C23 C27 C28 118.0(9) . . ?
N3 C28 C20 122.2(9) . . ?
N3 C28 C27 118.1(8) . . ?
C20 C28 C27 119.6(9) . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        27.26
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.987
_refine_diff_density_min         -0.705
_refine_diff_density_rms         0.108


