# Supplementary Material (ESI) for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2010

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350

_publ_contact_author_name        'Jian-Ping Lang'
_publ_contact_author_email       JPLANG@SUDA.EDU.CN

_publ_section_title              
;
pH-Dependent Solvothermal Formation of Two Different 3D
Multiple Interpenetrating Nets from the Same Components
;
loop_
_publ_author_name
'Jian-Ping Lang.'
'Yang Chen.'
'Hong-Xi Li.'
'Dong Liu.'
'Zhi-Gang Ren.'
;
Jing Wang
;
'Yong Zhang.'

# Attachment 'JPLangCIF.cif'

data_1
_database_code_depnum_ccdc_archive 'CCDC 727342'
#TrackingRef 'JPLangCIF.cif'

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

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C128 H90 N8 O25 Zn6, C2 H3 N'
_chemical_formula_sum            'C130 H93 N9 O25 Zn6'
_chemical_formula_weight         2573.35

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

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   'P 43 21 2'
_symmetry_space_group_name_Hall  'P 4nw 2abw'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+3/4'
'y+1/2, -x+1/2, z+1/4'
'-x+1/2, y+1/2, -z+3/4'
'x+1/2, -y+1/2, -z+1/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   20.007(3)
_cell_length_b                   20.007(3)
_cell_length_c                   28.168(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     11275(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    32342
_cell_measurement_theta_min      3.0539
_cell_measurement_theta_max      25.3491

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.23
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5264
_exptl_absorpt_coefficient_mu    1.338
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6167
_exptl_absorpt_correction_T_max  0.7284
_exptl_absorpt_process_details   
'Jacobson, R. (1998) Private communication to Rigaku Company, Tokyo, Japan.'
_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      223(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  'Rigaku MercuryCCD area detector'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            104185
_diffrn_reflns_av_R_equivalents  0.1145
_diffrn_reflns_av_sigmaI/netI    0.0553
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         3.07
_diffrn_reflns_theta_max         25.05
_reflns_number_total             9947
_reflns_number_gt                8376
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)'
_computing_cell_refinement       'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)'
_computing_data_reduction        
'CrystalStructure, Ver. 3.60 (Rigaku/MSC, 2004)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1134P)^2^+19.9901P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_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   0.551(13)
_refine_ls_number_reflns         9947
_refine_ls_number_parameters     750
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1165
_refine_ls_R_factor_gt           0.0987
_refine_ls_wR_factor_ref         0.2428
_refine_ls_wR_factor_gt          0.2316
_refine_ls_goodness_of_fit_ref   1.176
_refine_ls_restrained_S_all      1.176
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.001

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 -0.00084(3) 0.76938(3) 0.053647(17) 0.04943(14) Uani 1 1 d . . .
N1 N 0.00783(19) 0.66772(16) 0.04839(12) 0.0455(10) Uani 1 1 d . . .
O1 O -0.0425(2) 0.7791(2) -0.01481(12) 0.0809(13) Uani 1 1 d . . .
C1 C -0.0442(3) 0.6284(3) 0.05097(18) 0.0624(15) Uani 1 1 d . . .
H1 H -0.0866 0.6483 0.0539 0.075 Uiso 1 1 calc R . .
C2 C -0.0407(3) 0.5590(3) 0.0496(2) 0.0763(17) Uani 1 1 d . . .
H2 H -0.0799 0.5331 0.0511 0.092 Uiso 1 1 calc R . .
O2 O 0.0663(2) 0.7791(2) -0.02009(13) 0.0869(14) Uani 1 1 d . . .
N2 N 0.0115(2) -0.12988(17) 0.06213(13) 0.0500(11) Uani 1 1 d . . .
Zn2 Zn 0.54997(2) 0.76401(2) 0.063718(17) 0.04390(12) Uani 1 1 d . . .
C3 C 0.0211(3) 0.5287(2) 0.04603(17) 0.0608(15) Uani 1 1 d . . .
O3 O 0.1740(2) 0.8043(2) -0.17854(14) 0.0907(15) Uani 1 1 d . . .
Zn3 Zn 0.25988(4) 0.81377(4) -0.21118(2) 0.0780(2) Uani 1 1 d . . .
N3 N 0.54524(19) 1.66092(17) 0.05963(13) 0.0484(11) Uani 1 1 d . . .
C4 C 0.0746(3) 0.5683(2) 0.04100(17) 0.0565(15) Uani 1 1 d . . .
H4 H 0.1171 0.5497 0.0360 0.068 Uiso 1 1 calc R . .
O4 O 0.1162(2) 0.7589(2) -0.24019(12) 0.0921(15) Uani 1 1 d . . .
N4 N 0.54681(18) 0.86759(19) 0.07312(13) 0.0504(11) Uani 1 1 d . . .
O5 O 0.14844(15) 0.73802(16) 0.16232(11) 0.0545(9) Uani 1 1 d . . .
C5 C 0.0666(2) 0.6360(2) 0.04327(18) 0.0559(14) Uani 1 1 d . . .
H5 H 0.1053 0.6625 0.0411 0.067 Uiso 1 1 calc R . .
N5 N 0.32520(17) 0.67480(17) 0.2500 0.153(4) Uiso 1 2 d SD . .
O6 O 0.09910(15) 0.76074(16) 0.09536(13) 0.0618(10) Uani 1 1 d . . .
C6 C 0.0280(4) 0.4540(3) 0.0458(2) 0.091(2) Uani 1 1 d . . .
H6 H 0.0719 0.4391 0.0405 0.109 Uiso 1 1 calc R . .
C7 C -0.0086(6) 0.4130(3) 0.0506(2) 0.137(4) Uani 1 1 d . . .
H7 H -0.0514 0.4305 0.0563 0.164 Uiso 1 1 calc R . .
O7 O 0.40216(15) 0.73126(16) 0.16787(11) 0.0570(9) Uani 1 1 d . . .
C8 C -0.0109(5) 0.3368(3) 0.0508(2) 0.109(3) Uani 1 1 d . . .
O8 O 0.45700(14) 0.75978(17) 0.10336(12) 0.0600(10) Uani 1 1 d . . .
C9 C -0.0722(5) 0.3061(3) 0.0553(3) 0.141(4) Uani 1 1 d . . .
H9 H -0.1125 0.3302 0.0574 0.170 Uiso 1 1 calc R . .
O9 O 0.60071(19) 0.7712(2) -0.02008(15) 0.0899(14) Uani 1 1 d . . .
C10 C -0.0696(5) 0.2338(4) 0.0564(3) 0.125(3) Uani 1 1 d . . .
H10 H -0.1099 0.2095 0.0571 0.150 Uiso 1 1 calc R . .
O10 O 0.49735(18) 0.77316(17) 0.00089(11) 0.0630(10) Uani 1 1 d . . .
C11 C -0.0122(4) 0.2008(3) 0.0566(2) 0.100(3) Uani 1 1 d . . .
O11 O 0.3171(4) 0.7913(3) -0.1204(2) 0.153(2) Uiso 1 1 d . . .
C12 C 0.0460(5) 0.2324(3) 0.0532(2) 0.113(3) Uani 1 1 d . . .
H12 H 0.0858 0.2075 0.0517 0.136 Uiso 1 1 calc R . .
O12 O 0.3476(3) 0.8380(3) -0.1880(2) 0.136(2) Uiso 1 1 d . . .
C13 C 0.0488(5) 0.3065(4) 0.0517(2) 0.121(3) Uani 1 1 d . . .
H13 H 0.0893 0.3304 0.0514 0.146 Uiso 1 1 calc R . .
O13 O 0.26444(17) 0.73556(17) -0.2500 0.106(2) Uani 1 2 d SD . .
H1W H 0.2726(12) 0.7014(4) -0.2648(5) 0.075(17) Uiso 1 1 d D . .
C14 C -0.0173(5) 0.1259(3) 0.0580(2) 0.119(3) Uani 1 1 d . . .
H14 H -0.0608 0.1084 0.0563 0.142 Uiso 1 1 calc R . .
C15 C 0.0278(4) 0.0846(3) 0.0611(2) 0.085(2) Uani 1 1 d . . .
H15 H 0.0713 0.1022 0.0636 0.102 Uiso 1 1 calc R . .
C16 C 0.0232(3) 0.0120(2) 0.06147(18) 0.0596(15) Uani 1 1 d . . .
C17 C 0.0777(3) -0.0296(3) 0.06095(18) 0.0643(16) Uani 1 1 d . . .
H17 H 0.1209 -0.0111 0.0607 0.077 Uiso 1 1 calc R . .
C18 C 0.0700(2) -0.0996(2) 0.06080(19) 0.0595(15) Uani 1 1 d . . .
H18 H 0.1087 -0.1262 0.0597 0.071 Uiso 1 1 calc R . .
C19 C -0.0426(3) -0.0890(3) 0.0639(2) 0.0680(17) Uani 1 1 d . . .
H19 H -0.0856 -0.1078 0.0652 0.082 Uiso 1 1 calc R . .
C20 C -0.0355(3) -0.0197(3) 0.0638(2) 0.0781(19) Uani 1 1 d . . .
H20 H -0.0745 0.0064 0.0654 0.094 Uiso 1 1 calc R . .
C21 C 0.4888(3) 1.6293(2) 0.05721(17) 0.0564(14) Uani 1 1 d . . .
H21 H 0.4498 1.6551 0.0548 0.068 Uiso 1 1 calc R . .
C22 C 0.4815(3) 1.5609(2) 0.05796(19) 0.0620(15) Uani 1 1 d . . .
H22 H 0.4384 1.5423 0.0561 0.074 Uiso 1 1 calc R . .
C23 C 0.5360(3) 1.5192(2) 0.06130(17) 0.0581(15) Uani 1 1 d . . .
C24 C 0.5977(3) 1.5534(3) 0.0633(2) 0.0716(18) Uani 1 1 d . . .
H24 H 0.6377 1.5289 0.0655 0.086 Uiso 1 1 calc R . .
C25 C 0.6000(2) 1.6226(2) 0.06197(18) 0.0552(14) Uani 1 1 d . . .
H25 H 0.6420 1.6437 0.0628 0.066 Uiso 1 1 calc R . .
C26 C 0.5326(3) 1.4487(2) 0.06450(19) 0.0645(16) Uani 1 1 d . . .
H26 H 0.4896 1.4297 0.0645 0.077 Uiso 1 1 calc R . .
C27 C 0.5812(3) 1.4082(2) 0.0673(2) 0.0719(18) Uani 1 1 d . . .
H27 H 0.6239 1.4278 0.0671 0.086 Uiso 1 1 calc R . .
C28 C 0.5799(3) 1.3343(3) 0.0710(2) 0.0759(19) Uani 1 1 d . . .
C29 C 0.5213(3) 1.2976(3) 0.0708(2) 0.0767(19) Uani 1 1 d . . .
H29 H 0.4802 1.3202 0.0692 0.092 Uiso 1 1 calc R . .
C30 C 0.5216(3) 1.2278(3) 0.07295(18) 0.0645(15) Uani 1 1 d . . .
H30 H 0.4813 1.2036 0.0728 0.077 Uiso 1 1 calc R . .
C31 C 0.5826(3) 1.1949(3) 0.0753(2) 0.083(2) Uani 1 1 d . . .
C32 C 0.6403(4) 1.2299(3) 0.0771(4) 0.129(3) Uani 1 1 d . . .
H32 H 0.6810 1.2067 0.0800 0.155 Uiso 1 1 calc R . .
C33 C 0.6411(3) 1.2977(3) 0.0747(3) 0.120(3) Uani 1 1 d . . .
H33 H 0.6821 1.3207 0.0756 0.144 Uiso 1 1 calc R . .
C34 C 0.5840(4) 1.1201(3) 0.0780(2) 0.086(2) Uani 1 1 d . . .
H34 H 0.6264 1.1001 0.0793 0.103 Uiso 1 1 calc R . .
C35 C 0.5332(4) 1.0798(2) 0.07866(18) 0.0720(19) Uani 1 1 d . . .
H35 H 0.4900 1.0982 0.0794 0.086 Uiso 1 1 calc R . .
C36 C 0.5404(3) 1.0070(3) 0.07834(15) 0.0615(16) Uani 1 1 d . . .
C37 C 0.4848(3) 0.9682(3) 0.0746(2) 0.0732(18) Uani 1 1 d . . .
H37 H 0.4426 0.9887 0.0739 0.088 Uiso 1 1 calc R . .
C38 C 0.4891(3) 0.8989(2) 0.0716(2) 0.0652(16) Uani 1 1 d . . .
H38 H 0.4496 0.8738 0.0685 0.078 Uiso 1 1 calc R . .
C39 C 0.6007(3) 0.9056(2) 0.0767(2) 0.0635(17) Uani 1 1 d . . .
H39 H 0.6426 0.8844 0.0775 0.076 Uiso 1 1 calc R . .
C40 C 0.5993(3) 0.9727(2) 0.0793(2) 0.0657(17) Uani 1 1 d . . .
H40 H 0.6397 0.9964 0.0818 0.079 Uiso 1 1 calc R . .
C41 C 0.0051(2) 0.7817(2) -0.09190(16) 0.0529(13) Uani 1 1 d . . .
C42 C -0.0569(3) 0.7802(3) -0.11397(18) 0.0613(15) Uani 1 1 d . . .
H42 H -0.0960 0.7802 -0.0955 0.074 Uiso 1 1 calc R . .
C43 C -0.0615(3) 0.7788(4) -0.1626(2) 0.088(2) Uani 1 1 d . . .
H43 H -0.1037 0.7790 -0.1773 0.105 Uiso 1 1 calc R . .
C44 C -0.0036(3) 0.7771(3) -0.19026(17) 0.0733(18) Uani 1 1 d . . .
H44 H -0.0070 0.7721 -0.2234 0.088 Uiso 1 1 calc R . .
C45 C 0.0594(3) 0.7829(3) -0.16886(17) 0.0633(16) Uani 1 1 d . . .
C46 C 0.0633(3) 0.7839(2) -0.11905(16) 0.0589(15) Uani 1 1 d . . .
H46 H 0.1052 0.7860 -0.1040 0.071 Uiso 1 1 calc R . .
C47 C 0.0112(3) 0.7798(2) -0.03872(19) 0.0732(18) Uani 1 1 d . . .
C48 C 0.1209(3) 0.7823(3) -0.19860(18) 0.081(2) Uani 1 1 d . . .
C49 C 0.2182(2) 0.75403(18) 0.09492(15) 0.0422(11) Uani 1 1 d . . .
C50 C 0.2216(2) 0.7649(2) 0.04667(15) 0.0485(12) Uani 1 1 d . . .
H50 H 0.1819 0.7695 0.0292 0.058 Uiso 1 1 calc R . .
C51 C 0.2821(2) 0.7692(3) 0.02366(16) 0.0583(14) Uani 1 1 d . . .
H51 H 0.2837 0.7761 -0.0093 0.070 Uiso 1 1 calc R . .
C52 C 0.3395(2) 0.7633(2) 0.04911(15) 0.0498(13) Uani 1 1 d . . .
H52 H 0.3808 0.7660 0.0333 0.060 Uiso 1 1 calc R . .
C53 C 0.3387(2) 0.75332(19) 0.09789(15) 0.0395(11) Uani 1 1 d . . .
C54 C 0.2775(2) 0.74820(18) 0.12036(14) 0.0399(11) Uani 1 1 d . . .
H54 H 0.2760 0.7407 0.1533 0.048 Uiso 1 1 calc R . .
C55 C 0.1506(2) 0.7508(2) 0.11833(17) 0.0456(12) Uani 1 1 d . . .
C56 C 0.4040(2) 0.7468(2) 0.12506(17) 0.0499(13) Uani 1 1 d . . .
C57 C 0.5193(3) 0.7840(3) -0.08096(16) 0.0575(15) Uani 1 1 d . . .
C58 C 0.5681(3) 0.7814(3) -0.11739(19) 0.0700(17) Uani 1 1 d . . .
H58 H 0.6135 0.7743 -0.1105 0.084 Uiso 1 1 calc R . .
C59 C 0.5459(5) 0.7898(4) -0.1635(2) 0.114(3) Uani 1 1 d . . .
H59 H 0.5776 0.7885 -0.1881 0.137 Uiso 1 1 calc R . .
C60 C 0.4809(4) 0.7999(4) -0.1750(2) 0.105(3) Uani 1 1 d . . .
H60 H 0.4675 0.8051 -0.2068 0.127 Uiso 1 1 calc R . .
C61 C 0.4347(3) 0.8021(3) -0.1380(2) 0.0809(19) Uani 1 1 d . . .
C62 C 0.4535(3) 0.7914(3) -0.09181(19) 0.0615(15) Uani 1 1 d . . .
H62 H 0.4210 0.7891 -0.0677 0.074 Uiso 1 1 calc R . .
C63 C 0.5413(2) 0.7759(2) -0.02994(18) 0.0582(14) Uani 1 1 d . . .
C64 C 0.3572(4) 0.8081(4) -0.1496(3) 0.100(2) Uiso 1 1 d . . .
C65 C 0.23190(17) 0.76810(17) 0.2500 0.107(3) Uiso 1 2 d SD . .
H65A H 0.2525 0.8115 0.2456 0.161 Uiso 0.50 1 calc PR . .
H65B H 0.2083 0.7673 0.2801 0.161 Uiso 0.50 1 calc PR . .
H65C H 0.2007 0.7597 0.2244 0.161 Uiso 0.50 1 calc PR . .
C66 C 0.28448(14) 0.71552(14) 0.2500 0.192(6) Uiso 1 2 d SD . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zn1 0.0655(3) 0.0380(2) 0.0447(2) 0.0019(2) 0.0092(2) -0.0006(2)
N1 0.060(2) 0.0347(17) 0.0414(18) -0.0022(15) 0.0059(17) -0.0051(16)
O1 0.117(3) 0.083(2) 0.0434(18) 0.0115(18) 0.0236(19) -0.012(2)
C1 0.062(3) 0.061(3) 0.064(3) -0.009(2) 0.021(2) -0.001(3)
C2 0.106(4) 0.059(3) 0.064(3) -0.016(3) 0.006(3) -0.044(3)
O2 0.098(3) 0.108(3) 0.055(2) -0.003(2) -0.010(2) -0.005(3)
N2 0.071(2) 0.0382(18) 0.0412(19) -0.0074(16) -0.0132(19) 0.0012(18)
Zn2 0.0466(2) 0.0408(2) 0.0443(2) 0.0011(2) -0.0075(2) 0.0002(2)
C3 0.095(4) 0.039(2) 0.049(3) 0.000(2) -0.001(3) 0.018(2)
O3 0.080(2) 0.134(4) 0.058(2) -0.008(2) 0.011(2) -0.017(3)
Zn3 0.0792(4) 0.0979(5) 0.0567(3) 0.0125(3) -0.0062(3) 0.0012(4)
N3 0.053(2) 0.0464(19) 0.046(2) -0.0020(17) -0.0051(18) 0.0018(17)
C4 0.072(3) 0.046(2) 0.052(3) -0.014(2) 0.005(2) 0.009(2)
O4 0.093(3) 0.140(4) 0.0441(19) -0.023(2) 0.0107(19) 0.010(3)
N4 0.0403(19) 0.057(2) 0.054(2) 0.0042(18) -0.0032(18) 0.0041(17)
O5 0.0511(16) 0.0493(17) 0.0630(18) 0.0048(15) 0.0202(14) 0.0046(15)
C5 0.054(3) 0.052(3) 0.062(3) -0.010(2) 0.012(2) -0.004(2)
O6 0.0435(16) 0.0532(18) 0.089(2) -0.0118(18) 0.0095(16) 0.0011(15)
C6 0.150(6) 0.052(3) 0.071(4) 0.011(3) -0.009(4) 0.007(4)
C7 0.305(12) 0.049(3) 0.057(4) 0.004(3) -0.014(6) 0.019(5)
O7 0.0656(18) 0.0537(17) 0.0518(17) 0.0016(16) -0.0245(14) -0.0125(16)
C8 0.203(8) 0.050(3) 0.073(4) 0.013(3) 0.018(5) -0.002(4)
O8 0.0390(15) 0.0617(19) 0.079(2) -0.0158(18) 0.0006(15) -0.0037(15)
C9 0.229(9) 0.041(3) 0.154(7) 0.027(4) -0.039(7) -0.034(5)
O9 0.075(2) 0.106(3) 0.089(3) 0.007(3) -0.037(2) 0.003(2)
C10 0.178(7) 0.071(4) 0.125(6) 0.014(4) -0.051(5) 0.009(5)
O10 0.091(2) 0.0559(18) 0.0419(16) 0.0081(15) 0.0017(17) 0.0113(19)
C11 0.182(7) 0.031(2) 0.088(4) 0.011(3) -0.033(4) 0.010(3)
C12 0.236(8) 0.049(3) 0.056(3) -0.026(3) 0.034(4) -0.020(4)
C13 0.192(8) 0.120(5) 0.053(3) 0.022(4) 0.010(5) 0.039(6)
O13 0.115(3) 0.115(3) 0.086(4) -0.007(3) -0.007(3) 0.037(4)
C14 0.200(8) 0.057(3) 0.099(5) 0.003(3) -0.063(5) -0.004(4)
C15 0.132(5) 0.052(3) 0.071(4) 0.005(3) -0.025(4) -0.024(3)
C16 0.082(3) 0.046(2) 0.050(3) 0.004(2) -0.001(3) -0.003(2)
C17 0.072(3) 0.062(3) 0.059(3) 0.009(2) -0.006(3) -0.023(2)
C18 0.051(3) 0.054(3) 0.073(3) 0.015(3) -0.003(2) -0.003(2)
C19 0.074(3) 0.055(3) 0.075(3) 0.010(3) 0.013(3) -0.001(3)
C20 0.088(4) 0.051(3) 0.095(4) 0.005(3) 0.001(3) 0.032(3)
C21 0.062(3) 0.046(2) 0.062(3) -0.021(2) -0.005(2) -0.003(2)
C22 0.057(3) 0.049(2) 0.080(3) -0.003(3) 0.008(3) -0.023(2)
C23 0.088(3) 0.034(2) 0.053(3) 0.006(2) 0.013(3) -0.009(2)
C24 0.092(4) 0.053(3) 0.070(3) 0.002(3) 0.007(3) 0.023(3)
C25 0.055(3) 0.042(2) 0.069(3) -0.013(2) 0.006(2) -0.008(2)
C26 0.088(4) 0.039(2) 0.066(3) -0.008(2) 0.002(3) 0.006(3)
C27 0.104(4) 0.041(3) 0.071(3) 0.009(3) 0.023(3) 0.003(3)
C28 0.103(4) 0.051(3) 0.073(3) -0.003(3) 0.000(3) -0.012(3)
C29 0.123(5) 0.042(3) 0.065(3) 0.002(2) -0.015(3) 0.014(3)
C30 0.085(3) 0.050(3) 0.059(3) -0.001(2) -0.011(3) -0.018(3)
C31 0.121(5) 0.054(3) 0.075(4) 0.008(3) 0.029(3) 0.022(3)
C32 0.099(5) 0.041(3) 0.248(10) 0.013(5) 0.045(6) 0.004(3)
C33 0.077(4) 0.058(4) 0.224(9) -0.009(5) 0.045(5) -0.003(3)
C34 0.134(5) 0.043(3) 0.080(4) 0.011(3) 0.006(4) 0.014(3)
C35 0.133(5) 0.031(2) 0.052(3) 0.004(2) 0.021(3) 0.006(3)
C36 0.094(4) 0.058(3) 0.033(2) -0.004(2) 0.004(2) -0.011(3)
C37 0.078(4) 0.052(3) 0.090(4) 0.006(3) 0.000(3) 0.024(3)
C38 0.076(3) 0.043(2) 0.077(3) 0.008(2) 0.004(3) -0.021(2)
C39 0.053(3) 0.046(3) 0.091(4) 0.000(3) -0.007(3) 0.006(2)
C40 0.055(3) 0.042(2) 0.100(4) 0.012(3) -0.008(3) 0.005(2)
C41 0.067(3) 0.045(2) 0.047(2) 0.004(2) 0.007(2) -0.003(2)
C42 0.064(3) 0.064(3) 0.055(3) 0.009(2) 0.016(2) -0.005(3)
C43 0.091(4) 0.104(5) 0.067(4) 0.006(3) -0.005(3) 0.000(4)
C44 0.072(3) 0.109(4) 0.039(2) 0.009(3) 0.002(2) 0.000(3)
C45 0.063(3) 0.087(4) 0.040(2) 0.005(2) -0.001(2) 0.008(3)
C46 0.076(3) 0.059(3) 0.042(3) 0.001(2) 0.003(2) 0.009(3)
C47 0.133(5) 0.028(2) 0.059(3) 0.012(2) 0.018(3) 0.000(3)
C48 0.095(4) 0.104(5) 0.042(3) 0.008(3) 0.016(3) 0.011(4)
C49 0.050(2) 0.0270(18) 0.050(2) 0.0017(17) 0.005(2) -0.0059(18)
C50 0.051(2) 0.051(2) 0.044(2) 0.000(2) 0.002(2) 0.006(2)
C51 0.060(3) 0.075(3) 0.040(2) 0.008(2) 0.003(2) 0.004(3)
C52 0.047(2) 0.060(3) 0.042(2) -0.001(2) 0.0077(19) 0.004(2)
C53 0.041(2) 0.032(2) 0.046(2) 0.0049(17) -0.0091(18) -0.0144(16)
C54 0.048(2) 0.034(2) 0.037(2) -0.0052(16) 0.0060(19) 0.0030(18)
C55 0.037(2) 0.036(2) 0.064(3) 0.009(2) 0.010(2) 0.0041(18)
C56 0.060(3) 0.031(2) 0.059(3) -0.0183(19) -0.014(2) 0.0127(19)
C57 0.070(3) 0.062(3) 0.040(2) -0.005(2) 0.005(2) -0.015(3)
C58 0.076(3) 0.072(3) 0.062(3) 0.009(3) 0.011(3) 0.015(3)
C59 0.175(7) 0.116(6) 0.052(3) 0.013(4) 0.035(4) -0.011(5)
C60 0.157(6) 0.110(5) 0.049(3) 0.004(3) -0.037(4) 0.000(5)
C61 0.084(3) 0.089(4) 0.069(3) 0.002(3) -0.045(3) 0.007(3)
C62 0.057(3) 0.070(3) 0.058(3) 0.019(2) -0.011(2) -0.006(3)
C63 0.063(3) 0.044(2) 0.068(3) -0.002(2) -0.016(2) 0.005(2)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N1 2.047(3) . ?
Zn1 N2 2.044(4) 1_565 ?
Zn1 O7 2.100(3) 6_465 ?
Zn1 O1 2.110(4) . ?
Zn1 O6 2.326(3) . ?
Zn1 O2 2.481(4) . ?
N1 C1 1.306(6) . ?
N1 C5 1.344(6) . ?
O1 C47 1.268(7) . ?
C1 C2 1.392(7) . ?
C1 H1 0.9400 . ?
C2 C3 1.382(8) . ?
C2 H2 0.9400 . ?
O2 C47 1.221(8) . ?
N2 C18 1.319(6) . ?
N2 C19 1.356(7) . ?
N2 Zn1 2.044(4) 1_545 ?
Zn2 N3 2.068(4) 1_545 ?
Zn2 O10 2.067(3) . ?
Zn2 O5 2.083(3) 6_565 ?
Zn2 N4 2.090(4) . ?
Zn2 O8 2.171(3) . ?
C3 C4 1.337(7) . ?
C3 C6 1.502(7) . ?
O3 C48 1.281(7) . ?
O3 Zn3 1.958(4) . ?
Zn3 O13 1.911(3) . ?
Zn3 O12 1.935(6) . ?
Zn3 O4 1.996(4) 8_664 ?
Zn3 Zn3 3.0209(15) 8_664 ?
N3 C21 1.295(6) . ?
N3 C25 1.338(6) . ?
N3 Zn2 2.068(4) 1_565 ?
C4 C5 1.366(7) . ?
C4 H4 0.9400 . ?
O4 C48 1.264(7) . ?
O4 Zn3 1.996(4) 8_664 ?
N4 C38 1.315(7) . ?
N4 C39 1.324(6) . ?
O5 C55 1.266(6) . ?
O5 Zn2 2.083(3) 6_465 ?
C5 H5 0.9400 . ?
N5 C66 1.152(6) . ?
O6 C55 1.233(5) . ?
C6 C7 1.107(11) . ?
C6 H6 0.9400 . ?
C7 C8 1.525(9) . ?
C7 H7 0.9400 . ?
O7 C56 1.246(6) . ?
O7 Zn1 2.100(3) 6_565 ?
C8 C13 1.339(13) . ?
C8 C9 1.377(13) . ?
O8 C56 1.251(6) . ?
C9 C10 1.449(9) . ?
C9 H9 0.9400 . ?
O9 C63 1.225(6) . ?
C10 C11 1.324(11) . ?
C10 H10 0.9400 . ?
O10 C63 1.237(6) . ?
C11 C12 1.328(11) . ?
C11 C14 1.503(8) . ?
O11 C64 1.198(10) . ?
C12 C13 1.486(10) . ?
C12 H12 0.9400 . ?
O12 C64 1.251(10) . ?
C13 H13 0.9400 . ?
O13 Zn3 1.911(3) 8_664 ?
O13 H1W 0.816(8) . ?
C14 C15 1.227(10) . ?
C14 H14 0.9400 . ?
C15 C16 1.455(7) . ?
C15 H15 0.9400 . ?
C16 C20 1.338(8) . ?
C16 C17 1.371(8) . ?
C17 C18 1.409(7) . ?
C17 H17 0.9400 . ?
C18 H18 0.9400 . ?
C19 C20 1.394(7) . ?
C19 H19 0.9400 . ?
C20 H20 0.9400 . ?
C21 C22 1.377(7) . ?
C21 H21 0.9400 . ?
C22 C23 1.376(7) . ?
C22 H22 0.9400 . ?
C23 C26 1.415(6) . ?
C23 C24 1.413(8) . ?
C24 C25 1.386(7) . ?
C24 H24 0.9400 . ?
C25 H25 0.9400 . ?
C26 C27 1.267(8) . ?
C26 H26 0.9400 . ?
C27 C28 1.483(7) . ?
C27 H27 0.9400 . ?
C28 C29 1.384(9) . ?
C28 C33 1.431(9) . ?
C29 C30 1.397(7) . ?
C29 H29 0.9400 . ?
C30 C31 1.388(8) . ?
C30 H30 0.9400 . ?
C31 C32 1.352(10) . ?
C31 C34 1.498(8) . ?
C32 C33 1.358(9) . ?
C32 H32 0.9400 . ?
C33 H33 0.9400 . ?
C34 C35 1.296(9) . ?
C34 H34 0.9400 . ?
C35 C36 1.465(7) . ?
C35 H35 0.9400 . ?
C36 C37 1.360(8) . ?
C36 C40 1.363(8) . ?
C37 C38 1.391(7) . ?
C37 H37 0.9400 . ?
C38 H38 0.9400 . ?
C39 C40 1.343(7) . ?
C39 H39 0.9400 . ?
C40 H40 0.9400 . ?
C41 C46 1.394(7) . ?
C41 C42 1.388(7) . ?
C41 C47 1.504(7) . ?
C42 C43 1.372(8) . ?
C42 H42 0.9400 . ?
C43 C44 1.396(8) . ?
C43 H43 0.9400 . ?
C44 C45 1.403(7) . ?
C44 H44 0.9400 . ?
C45 C46 1.405(7) . ?
C45 C48 1.488(8) . ?
C46 H46 0.9400 . ?
C49 C50 1.378(6) . ?
C49 C54 1.392(6) . ?
C49 C55 1.505(6) . ?
C50 C51 1.376(6) . ?
C50 H50 0.9400 . ?
C51 C52 1.358(6) . ?
C51 H51 0.9400 . ?
C52 C53 1.388(6) . ?
C52 H52 0.9400 . ?
C53 C54 1.382(6) . ?
C53 C56 1.519(6) . ?
C54 H54 0.9400 . ?
C57 C62 1.360(7) . ?
C57 C58 1.416(7) . ?
C57 C63 1.511(7) . ?
C58 C59 1.382(9) . ?
C58 H58 0.9400 . ?
C59 C60 1.355(12) . ?
C59 H59 0.9400 . ?
C60 C61 1.394(9) . ?
C60 H60 0.9400 . ?
C61 C62 1.372(8) . ?
C61 C64 1.589(10) . ?
C62 H62 0.9400 . ?
C65 C66 1.488(6) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C65 H65C 0.9700 . ?

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
N1 Zn1 N2 167.94(16) . 1_565 ?
N1 Zn1 O7 95.73(14) . 6_465 ?
N2 Zn1 O7 94.16(14) 1_565 6_465 ?
N1 Zn1 O1 93.40(15) . . ?
N2 Zn1 O1 93.62(15) 1_565 . ?
O7 Zn1 O1 89.11(14) 6_465 . ?
N1 Zn1 O6 83.68(13) . . ?
N2 Zn1 O6 84.88(14) 1_565 . ?
O7 Zn1 O6 126.95(12) 6_465 . ?
O1 Zn1 O6 143.94(14) . . ?
N1 Zn1 O2 88.35(15) . . ?
N2 Zn1 O2 87.46(15) 1_565 . ?
O7 Zn1 O2 145.13(13) 6_465 . ?
O1 Zn1 O2 56.05(14) . . ?
O6 Zn1 O2 87.91(13) . . ?
C1 N1 C5 114.8(4) . . ?
C1 N1 Zn1 121.8(3) . . ?
C5 N1 Zn1 123.4(3) . . ?
C47 O1 Zn1 98.7(4) . . ?
N1 C1 C2 124.1(5) . . ?
N1 C1 H1 118.0 . . ?
C2 C1 H1 118.0 . . ?
C1 C2 C3 118.9(5) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 H2 120.6 . . ?
C47 O2 Zn1 82.7(3) . . ?
C18 N2 C19 115.6(4) . . ?
C18 N2 Zn1 123.8(3) . 1_545 ?
C19 N2 Zn1 120.2(3) . 1_545 ?
N3 Zn2 O10 90.99(14) 1_545 . ?
N3 Zn2 O5 92.40(14) 1_545 6_565 ?
O10 Zn2 O5 139.53(13) . 6_565 ?
N3 Zn2 N4 174.02(15) 1_545 . ?
O10 Zn2 N4 90.30(14) . . ?
O5 Zn2 N4 90.40(13) 6_565 . ?
N3 Zn2 O8 87.16(14) 1_545 . ?
O10 Zn2 O8 90.42(13) . . ?
O5 Zn2 O8 130.01(13) 6_565 . ?
N4 Zn2 O8 86.99(13) . . ?
C4 C3 C2 117.7(4) . . ?
C4 C3 C6 121.1(5) . . ?
C2 C3 C6 121.2(5) . . ?
C48 O3 Zn3 123.6(4) . . ?
O13 Zn3 O12 110.8(2) . . ?
O13 Zn3 O3 103.37(16) . . ?
O12 Zn3 O3 131.5(2) . . ?
O13 Zn3 O4 101.03(14) . 8_664 ?
O12 Zn3 O4 103.1(2) . 8_664 ?
O3 Zn3 O4 103.0(2) . 8_664 ?
O13 Zn3 Zn3 37.79(12) . 8_664 ?
O12 Zn3 Zn3 144.0(2) . 8_664 ?
O3 Zn3 Zn3 82.21(13) . 8_664 ?
O4 Zn3 Zn3 75.74(12) 8_664 8_664 ?
C21 N3 C25 115.8(4) . . ?
C21 N3 Zn2 122.0(3) . 1_565 ?
C25 N3 Zn2 122.1(3) . 1_565 ?
C3 C4 C5 119.3(5) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C48 O4 Zn3 130.7(4) . 8_664 ?
C38 N4 C39 116.4(4) . . ?
C38 N4 Zn2 119.7(3) . . ?
C39 N4 Zn2 123.7(3) . . ?
C55 O5 Zn2 110.7(3) . 6_465 ?
N1 C5 C4 125.1(5) . . ?
N1 C5 H5 117.5 . . ?
C4 C5 H5 117.4 . . ?
C55 O6 Zn1 174.7(3) . . ?
C7 C6 C3 132.6(9) . . ?
C7 C6 H6 113.7 . . ?
C3 C6 H6 113.6 . . ?
C6 C7 C8 139.6(11) . . ?
C6 C7 H7 110.2 . . ?
C8 C7 H7 110.2 . . ?
C56 O7 Zn1 110.1(3) . 6_565 ?
C13 C8 C9 126.3(7) . . ?
C13 C8 C7 115.1(9) . . ?
C9 C8 C7 118.2(8) . . ?
C56 O8 Zn2 170.2(3) . . ?
C8 C9 C10 114.5(8) . . ?
C8 C9 H9 122.7 . . ?
C10 C9 H9 122.8 . . ?
C11 C10 C9 121.9(8) . . ?
C11 C10 H10 119.0 . . ?
C9 C10 H10 119.0 . . ?
C63 O10 Zn2 104.1(3) . . ?
C12 C11 C10 121.6(6) . . ?
C12 C11 C14 122.3(7) . . ?
C10 C11 C14 116.0(7) . . ?
C11 C12 C13 120.6(8) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C64 O12 Zn3 108.1(5) . . ?
C8 C13 C12 114.7(8) . . ?
C8 C13 H13 122.6 . . ?
C12 C13 H13 122.6 . . ?
Zn3 O13 Zn3 104.4(2) . 8_664 ?
Zn3 O13 H1W 170.5(17) . . ?
Zn3 O13 H1W 84.9(16) 8_664 . ?
C15 C14 C11 128.7(8) . . ?
C15 C14 H14 115.6 . . ?
C11 C14 H14 115.7 . . ?
C14 C15 C16 128.8(7) . . ?
C14 C15 H15 115.6 . . ?
C16 C15 H15 115.6 . . ?
C20 C16 C17 114.2(5) . . ?
C20 C16 C15 122.0(5) . . ?
C17 C16 C15 123.8(5) . . ?
C16 C17 C18 121.1(5) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
N2 C18 C17 123.6(5) . . ?
N2 C18 H18 118.2 . . ?
C17 C18 H18 118.2 . . ?
N2 C19 C20 121.3(5) . . ?
N2 C19 H19 119.3 . . ?
C20 C19 H19 119.4 . . ?
C16 C20 C19 124.1(5) . . ?
C16 C20 H20 117.9 . . ?
C19 C20 H20 117.9 . . ?
N3 C21 C22 125.3(5) . . ?
N3 C21 H21 117.4 . . ?
C22 C21 H21 117.4 . . ?
C21 C22 C23 121.4(5) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 H22 119.3 . . ?
C22 C23 C26 124.9(5) . . ?
C22 C23 C24 113.6(4) . . ?
C26 C23 C24 121.5(5) . . ?
C25 C24 C23 120.8(5) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
N3 C25 C24 123.1(5) . . ?
N3 C25 H25 118.4 . . ?
C24 C25 H25 118.4 . . ?
C27 C26 C23 127.1(6) . . ?
C27 C26 H26 116.4 . . ?
C23 C26 H26 116.4 . . ?
C26 C27 C28 128.9(6) . . ?
C26 C27 H27 115.6 . . ?
C28 C27 H27 115.6 . . ?
C29 C28 C33 116.9(5) . . ?
C29 C28 C27 123.0(6) . . ?
C33 C28 C27 120.1(6) . . ?
C30 C29 C28 121.9(6) . . ?
C30 C29 H29 119.1 . . ?
C28 C29 H29 119.1 . . ?
C31 C30 C29 118.6(5) . . ?
C31 C30 H30 120.7 . . ?
C29 C30 H30 120.7 . . ?
C32 C31 C30 120.4(5) . . ?
C32 C31 C34 120.0(6) . . ?
C30 C31 C34 119.5(6) . . ?
C31 C32 C33 121.8(7) . . ?
C31 C32 H32 119.1 . . ?
C33 C32 H32 119.1 . . ?
C32 C33 C28 120.3(6) . . ?
C32 C33 H33 119.8 . . ?
C28 C33 H33 119.8 . . ?
C35 C34 C31 127.4(7) . . ?
C35 C34 H34 116.3 . . ?
C31 C34 H34 116.3 . . ?
C34 C35 C36 122.8(6) . . ?
C34 C35 H35 118.6 . . ?
C36 C35 H35 118.6 . . ?
C37 C36 C40 114.9(5) . . ?
C37 C36 C35 119.2(6) . . ?
C40 C36 C35 125.8(5) . . ?
C36 C37 C38 121.6(5) . . ?
C36 C37 H37 119.2 . . ?
C38 C37 H37 119.2 . . ?
N4 C38 C37 121.8(5) . . ?
N4 C38 H38 119.1 . . ?
C37 C38 H38 119.1 . . ?
N4 C39 C40 124.1(5) . . ?
N4 C39 H39 118.0 . . ?
C40 C39 H39 117.9 . . ?
C39 C40 C36 121.3(5) . . ?
C39 C40 H40 119.3 . . ?
C36 C40 H40 119.3 . . ?
C46 C41 C42 120.1(4) . . ?
C46 C41 C47 118.7(5) . . ?
C42 C41 C47 121.2(5) . . ?
C43 C42 C41 120.5(5) . . ?
C43 C42 H42 119.8 . . ?
C41 C42 H42 119.8 . . ?
C42 C43 C44 120.2(6) . . ?
C42 C43 H43 119.9 . . ?
C44 C43 H43 120.0 . . ?
C43 C44 C45 120.2(5) . . ?
C43 C44 H44 119.9 . . ?
C45 C44 H44 119.9 . . ?
C44 C45 C46 118.7(5) . . ?
C44 C45 C48 120.0(4) . . ?
C46 C45 C48 121.1(5) . . ?
C41 C46 C45 120.1(5) . . ?
C41 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
O2 C47 O1 122.5(5) . . ?
O2 C47 C41 120.1(5) . . ?
O1 C47 C41 117.4(5) . . ?
O4 C48 O3 126.7(6) . . ?
O4 C48 C45 117.6(5) . . ?
O3 C48 C45 115.7(5) . . ?
C50 C49 C54 118.6(4) . . ?
C50 C49 C55 118.9(4) . . ?
C54 C49 C55 122.5(4) . . ?
C51 C50 C49 121.2(4) . . ?
C51 C50 H50 119.4 . . ?
C49 C50 H50 119.4 . . ?
C52 C51 C50 119.3(4) . . ?
C52 C51 H51 120.4 . . ?
C50 C51 H51 120.3 . . ?
C51 C52 C53 121.7(4) . . ?
C51 C52 H52 119.1 . . ?
C53 C52 H52 119.2 . . ?
C54 C53 C52 118.3(4) . . ?
C54 C53 C56 121.6(4) . . ?
C52 C53 C56 120.1(4) . . ?
C53 C54 C49 120.9(4) . . ?
C53 C54 H54 119.5 . . ?
C49 C54 H54 119.5 . . ?
O6 C55 O5 121.2(4) . . ?
O6 C55 C49 120.9(4) . . ?
O5 C55 C49 118.0(4) . . ?
O8 C56 O7 123.3(4) . . ?
O8 C56 C53 117.7(4) . . ?
O7 C56 C53 118.9(4) . . ?
C62 C57 C58 120.5(5) . . ?
C62 C57 C63 120.4(4) . . ?
C58 C57 C63 119.0(5) . . ?
C59 C58 C57 117.1(6) . . ?
C59 C58 H58 121.4 . . ?
C57 C58 H58 121.5 . . ?
C60 C59 C58 123.4(7) . . ?
C60 C59 H59 118.3 . . ?
C58 C59 H59 118.3 . . ?
C59 C60 C61 117.5(6) . . ?
C59 C60 H60 121.2 . . ?
C61 C60 H60 121.2 . . ?
C62 C61 C60 121.4(6) . . ?
C62 C61 C64 118.4(5) . . ?
C60 C61 C64 119.7(6) . . ?
C57 C62 C61 119.8(5) . . ?
C57 C62 H62 120.1 . . ?
C61 C62 H62 120.1 . . ?
O9 C63 O10 121.8(5) . . ?
O9 C63 C57 120.4(5) . . ?
O10 C63 C57 117.8(4) . . ?
O11 C64 O12 128.8(8) . . ?
O11 C64 C61 119.4(7) . . ?
O12 C64 C61 111.3(6) . . ?
C66 C65 H65A 109.5 . . ?
C66 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C66 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
N5 C66 C65 179.995(1) . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         1.396
_refine_diff_density_min         -0.757
_refine_diff_density_rms         0.093

#===END

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

data_2
_database_code_depnum_ccdc_archive 'CCDC 727343'
#TrackingRef 'JPLangCIF.cif'

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

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '8(C18 H12 N O4 Zn), H4 O2'
_chemical_formula_sum            'C144 H100 N8 O34 Zn8'
_chemical_formula_weight         3009.28

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   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'

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

_cell_length_a                   15.678(3)
_cell_length_b                   13.571(3)
_cell_length_c                   15.234(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.27(3)
_cell_angle_gamma                90.00
_cell_volume                     3059.7(12)
_cell_formula_units_Z            1
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    4968
_cell_measurement_theta_min      3.0022
_cell_measurement_theta_max      27.4855

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1532
_exptl_absorpt_coefficient_mu    1.630
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.4684
_exptl_absorpt_correction_T_max  0.6106
_exptl_absorpt_process_details   
'Jacobson, R. (1998) Private communication to Rigaku Company, Tokyo, Japan.'
_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      223(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  'Rigaku MercuryCCD area detector'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            7163
_diffrn_reflns_av_R_equivalents  0.0218
_diffrn_reflns_av_sigmaI/netI    0.0478
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.10
_diffrn_reflns_theta_max         27.48
_reflns_number_total             3476
_reflns_number_gt                2889
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)'
_computing_cell_refinement       'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)'
_computing_data_reduction        
'CrystalStructure, Ver. 3.60 (Rigaku/MSC, 2004)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0430P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3476
_refine_ls_number_parameters     223
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0340
_refine_ls_wR_factor_ref         0.0836
_refine_ls_wR_factor_gt          0.0791
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_restrained_S_all      0.985
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.831029(18) 0.650429(17) 1.028542(16) 0.03349(10) Uani 1 1 d . . .
N1 N 0.96126(13) 0.62561(13) 1.03910(12) 0.0372(4) Uani 1 1 d . . .
C1 C 1.01898(17) 0.60085(17) 1.12345(15) 0.0441(6) Uani 1 1 d . . .
H1 H 0.9947 0.5826 1.1699 0.053 Uiso 1 1 calc R . .
O1 O 0.64756(10) 0.74936(10) 0.87132(9) 0.0386(4) Uani 1 1 d . . .
O2 O 0.78656(11) 0.68985(11) 0.89632(9) 0.0381(4) Uani 1 1 d . . .
C2 C 1.11021(17) 0.60078(18) 1.14515(16) 0.0470(6) Uani 1 1 d . . .
H2 H 1.1469 0.5829 1.2054 0.056 Uiso 1 1 calc R . .
C3 C 1.15015(17) 0.62709(17) 1.07883(16) 0.0434(6) Uani 1 1 d . . .
O3 O 0.84756(13) 0.48515(12) 0.65125(12) 0.0545(5) Uani 1 1 d . . .
C4 C 1.08999(17) 0.64590(18) 0.99018(16) 0.0512(7) Uani 1 1 d . . .
H4 H 1.1124 0.6586 0.9412 0.061 Uiso 1 1 calc R . .
O4 O 0.73111(13) 0.43390(12) 0.53390(11) 0.0573(5) Uani 1 1 d . . .
C5 C 0.99803(17) 0.64612(16) 0.97331(15) 0.0448(6) Uani 1 1 d . . .
H5 H 0.9595 0.6613 0.9131 0.054 Uiso 1 1 calc R . .
O5 O 1.0000 0.6186(5) 0.7500 0.0610(14) Uiso 0.50 2 d SPD . .
H1W H 1.0465(18) 0.590(3) 0.755(3) 0.052(15) Uiso 0.50 1 d PD . .
C6 C 1.24768(18) 0.63382(18) 1.10118(17) 0.0498(6) Uani 1 1 d . . .
H6 H 1.2708 0.6353 1.0516 0.060 Uiso 1 1 calc R . .
C7 C 1.30616(17) 0.63805(16) 1.18696(17) 0.0455(6) Uani 1 1 d . . .
H7 H 1.2807 0.6387 1.2348 0.055 Uiso 1 1 calc R . .
C8 C 1.40451(17) 0.64182(16) 1.21712(17) 0.0434(6) Uani 1 1 d . . .
C9 C 1.45281(19) 0.64419(19) 1.31115(18) 0.0591(8) Uani 1 1 d . . .
H9 H 1.4213 0.6458 1.3540 0.071 Uiso 1 1 calc R . .
C10 C 1.45432(19) 0.6442(2) 1.15635(18) 0.0598(8) Uani 1 1 d . . .
H10 H 1.4238 0.6459 1.0919 0.072 Uiso 1 1 calc R . .
C11 C 0.67406(16) 0.65538(13) 0.75228(14) 0.0323(5) Uani 1 1 d . . .
C12 C 0.58488(17) 0.66595(16) 0.69407(16) 0.0435(6) Uani 1 1 d . . .
H12 H 0.5455 0.7063 0.7131 0.052 Uiso 1 1 calc R . .
C13 C 0.55302(19) 0.61893(18) 0.60943(16) 0.0521(7) Uani 1 1 d . . .
H13 H 0.4925 0.6262 0.5713 0.063 Uiso 1 1 calc R . .
C14 C 0.61231(18) 0.56029(17) 0.58138(15) 0.0483(6) Uani 1 1 d . . .
H14 H 0.5911 0.5263 0.5245 0.058 Uiso 1 1 calc R . .
C15 C 0.70206(17) 0.55145(15) 0.63613(14) 0.0390(5) Uani 1 1 d . . .
C16 C 0.73286(16) 0.59945(14) 0.72131(14) 0.0348(5) Uani 1 1 d . . .
H16 H 0.7939 0.5941 0.7584 0.042 Uiso 1 1 calc R . .
C17 C 0.70476(15) 0.70175(15) 0.84658(13) 0.0319(5) Uani 1 1 d . . .
C18 C 0.7664(2) 0.48714(16) 0.60646(16) 0.0453(6) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zn1 0.04228(18) 0.03306(16) 0.02483(15) -0.00198(9) 0.01067(12) 0.00164(10)
N1 0.0412(11) 0.0401(10) 0.0287(9) -0.0007(8) 0.0092(8) 0.0037(9)
C1 0.0494(15) 0.0487(13) 0.0319(12) 0.0040(11) 0.0105(11) 0.0006(12)
O1 0.0420(9) 0.0423(8) 0.0328(8) -0.0099(7) 0.0140(7) 0.0003(7)
O2 0.0401(9) 0.0501(9) 0.0244(7) 0.0012(7) 0.0108(7) -0.0008(8)
C2 0.0466(15) 0.0504(14) 0.0353(12) 0.0056(11) 0.0015(11) 0.0038(12)
C3 0.0459(15) 0.0476(13) 0.0323(12) -0.0078(11) 0.0071(11) 0.0078(11)
O3 0.0609(13) 0.0588(11) 0.0515(11) -0.0033(9) 0.0290(10) 0.0105(10)
C4 0.0426(15) 0.0796(19) 0.0309(13) -0.0030(12) 0.0114(11) 0.0083(13)
O4 0.0890(15) 0.0453(9) 0.0355(9) -0.0073(8) 0.0177(9) 0.0205(9)
C5 0.0449(15) 0.0630(16) 0.0245(11) -0.0015(10) 0.0086(10) 0.0092(12)
C6 0.0461(15) 0.0616(15) 0.0397(14) -0.0081(12) 0.0113(12) 0.0116(12)
C7 0.0456(15) 0.0463(13) 0.0415(14) -0.0065(11) 0.0100(12) 0.0016(11)
C8 0.0439(15) 0.0412(12) 0.0390(13) -0.0017(10) 0.0053(11) 0.0012(11)
C9 0.0486(17) 0.086(2) 0.0415(15) 0.0066(13) 0.0129(13) -0.0201(15)
C10 0.0488(17) 0.088(2) 0.0347(13) -0.0099(13) 0.0027(12) 0.0244(15)
C11 0.0424(13) 0.0283(10) 0.0254(10) -0.0011(8) 0.0103(10) 0.0026(9)
C12 0.0469(15) 0.0431(12) 0.0380(13) -0.0064(10) 0.0105(11) 0.0095(11)
C13 0.0540(17) 0.0505(14) 0.0379(14) -0.0102(11) -0.0037(12) 0.0093(13)
C14 0.0655(18) 0.0414(13) 0.0292(12) -0.0081(10) 0.0037(12) 0.0078(12)
C15 0.0616(16) 0.0291(10) 0.0271(11) 0.0007(9) 0.0159(11) 0.0082(11)
C16 0.0445(13) 0.0315(11) 0.0273(10) 0.0031(9) 0.0104(10) 0.0045(10)
C17 0.0432(13) 0.0295(10) 0.0253(10) 0.0014(9) 0.0143(10) -0.0024(9)
C18 0.081(2) 0.0311(11) 0.0300(12) 0.0052(10) 0.0263(13) 0.0104(12)

_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 O4 1.9633(17) 6_566 ?
Zn1 O2 1.9753(15) . ?
Zn1 O1 1.9878(14) 7_667 ?
Zn1 N1 2.0227(19) . ?
Zn1 C18 2.591(2) 6_566 ?
N1 C5 1.340(3) . ?
N1 C1 1.347(3) . ?
C1 C2 1.358(3) . ?
C1 H1 0.9400 . ?
O1 C17 1.260(2) . ?
O1 Zn1 1.9878(14) 7_667 ?
O2 C17 1.266(2) . ?
C2 C3 1.399(3) . ?
C2 H2 0.9400 . ?
C3 C4 1.392(3) . ?
C3 C6 1.456(3) . ?
O3 C18 1.229(3) . ?
C4 C5 1.378(3) . ?
C4 H4 0.9400 . ?
O4 C18 1.283(3) . ?
O4 Zn1 1.9633(17) 6_565 ?
C5 H5 0.9400 . ?
O5 H1W 0.811(10) . ?
C6 C7 1.327(3) . ?
C6 H6 0.9400 . ?
C7 C8 1.457(3) . ?
C7 H7 0.9400 . ?
C8 C9 1.382(3) . ?
C8 C10 1.395(3) . ?
C9 C10 1.374(4) 2_857 ?
C9 H9 0.9400 . ?
C10 C9 1.374(4) 2_857 ?
C10 H10 0.9400 . ?
C11 C16 1.391(3) . ?
C11 C12 1.394(3) . ?
C11 C17 1.495(3) . ?
C12 C13 1.376(3) . ?
C12 H12 0.9400 . ?
C13 C14 1.394(3) . ?
C13 H13 0.9400 . ?
C14 C15 1.384(3) . ?
C14 H14 0.9400 . ?
C15 C16 1.388(3) . ?
C15 C18 1.512(3) . ?
C16 H16 0.9400 . ?
C18 Zn1 2.591(2) 6_565 ?

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 100.51(7) 6_566 . ?
O4 Zn1 O1 107.57(6) 6_566 7_667 ?
O2 Zn1 O1 120.70(6) . 7_667 ?
O4 Zn1 N1 134.26(8) 6_566 . ?
O2 Zn1 N1 97.66(7) . . ?
O1 Zn1 N1 98.20(7) 7_667 . ?
O4 Zn1 C18 28.72(8) 6_566 6_566 ?
O2 Zn1 C18 127.04(8) . 6_566 ?
O1 Zn1 C18 97.70(6) 7_667 6_566 ?
N1 Zn1 C18 112.37(8) . 6_566 ?
C5 N1 C1 116.5(2) . . ?
C5 N1 Zn1 125.32(16) . . ?
C1 N1 Zn1 117.38(15) . . ?
N1 C1 C2 123.7(2) . . ?
N1 C1 H1 118.2 . . ?
C2 C1 H1 118.2 . . ?
C17 O1 Zn1 128.61(15) . 7_667 ?
C17 O2 Zn1 126.27(13) . . ?
C1 C2 C3 120.7(2) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 H2 119.6 . . ?
C4 C3 C2 115.2(2) . . ?
C4 C3 C6 122.6(2) . . ?
C2 C3 C6 122.2(2) . . ?
C5 C4 C3 120.9(2) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C18 O4 Zn1 103.94(17) . 6_565 ?
N1 C5 C4 122.8(2) . . ?
N1 C5 H5 118.6 . . ?
C4 C5 H5 118.6 . . ?
C7 C6 C3 124.3(2) . . ?
C7 C6 H6 117.8 . . ?
C3 C6 H6 117.8 . . ?
C6 C7 C8 128.9(2) . . ?
C6 C7 H7 115.6 . . ?
C8 C7 H7 115.6 . . ?
C9 C8 C10 116.9(2) . . ?
C9 C8 C7 119.2(2) . . ?
C10 C8 C7 123.9(2) . . ?
C10 C9 C8 121.8(2) 2_857 . ?
C10 C9 H9 119.1 2_857 . ?
C8 C9 H9 119.1 . . ?
C9 C10 C8 121.3(2) 2_857 . ?
C9 C10 H10 119.3 2_857 . ?
C8 C10 H10 119.3 . . ?
C16 C11 C12 118.6(2) . . ?
C16 C11 C17 121.1(2) . . ?
C12 C11 C17 120.34(19) . . ?
C13 C12 C11 121.7(2) . . ?
C13 C12 H12 119.1 . . ?
C11 C12 H12 119.1 . . ?
C12 C13 C14 118.7(2) . . ?
C12 C13 H13 120.7 . . ?
C14 C13 H13 120.7 . . ?
C15 C14 C13 120.9(2) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C14 C15 C16 119.6(2) . . ?
C14 C15 C18 121.1(2) . . ?
C16 C15 C18 119.3(2) . . ?
C15 C16 C11 120.5(2) . . ?
C15 C16 H16 119.7 . . ?
C11 C16 H16 119.7 . . ?
O1 C17 O2 124.53(19) . . ?
O1 C17 C11 117.9(2) . . ?
O2 C17 C11 117.56(18) . . ?
O3 C18 O4 122.6(2) . . ?
O3 C18 C15 121.1(2) . . ?
O4 C18 C15 116.2(2) . . ?
O3 C18 Zn1 75.47(14) . 6_565 ?
O4 C18 Zn1 47.34(11) . 6_565 ?
C15 C18 Zn1 162.4(2) . 6_565 ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         0.401
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.059

#===END