# 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        'Zhengbo Han'
_publ_contact_author_email       CESHZB@LNU.EDU.CN

_publ_section_title              
;
Solvothermal synthesis of two unique metal-organic
frameworks: a 3-fold interpenetrating (3,4,5)-connected network and
a 2-fold interpenetrating (4,5)-connected network
;
loop_
_publ_author_name
'Zhengbo Han.'
'Guoxin Zhang.'

# Attachment 'ZBHAN090619-revised.cif'

data_1
_database_code_depnum_ccdc_archive 'CCDC 733519'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H52 N9 O26 Zn3'
_chemical_formula_weight         1259.01

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

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   p-1

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

_cell_length_a                   12.644(3)
_cell_length_b                   13.825(3)
_cell_length_c                   15.768(3)
_cell_angle_alpha                98.332(15)
_cell_angle_beta                 102.598(15)
_cell_angle_gamma                108.716(16)
_cell_volume                     2477.9(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.687
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1294
_exptl_absorpt_coefficient_mu    1.540
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_correction_T_min  0.6003
_exptl_absorpt_correction_T_max  0.8296
_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_method       '\w scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         3
_diffrn_standards_interval_count 97
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        none
_diffrn_reflns_number            11086
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_sigmaI/netI    0.0816
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.60
_diffrn_reflns_theta_max         26.02
_reflns_number_total             9684
_reflns_number_gt                6524
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker XSCANS'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  'SHELXTL (Bruker, 2001)'
_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^)+(0.0707P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9684
_refine_ls_number_parameters     697
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0879
_refine_ls_R_factor_gt           0.0506
_refine_ls_wR_factor_ref         0.1421
_refine_ls_wR_factor_gt          0.1190
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.012
_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 0.21305(5) 0.37412(4) 1.04425(4) 0.02741(15) Uani 1 1 d . . .
Zn2 Zn 0.34930(5) 1.14352(4) 1.49181(4) 0.02727(15) Uani 1 1 d . . .
Zn3 Zn 0.07928(5) 0.18308(4) 0.85673(3) 0.02509(15) Uani 1 1 d . . .
C1 C 0.1829(6) 0.5739(5) 0.6588(4) 0.0460(15) Uani 1 1 d . . .
C2 C -0.0232(5) 0.5442(4) 0.6206(3) 0.0386(13) Uani 1 1 d . . .
C3 C 0.1086(5) 0.6791(4) 0.5691(3) 0.0379(13) Uani 1 1 d . . .
C4 C 0.0527(6) 0.4351(4) 0.7071(3) 0.0410(14) Uani 1 1 d . . .
H4A H 0.1011 0.3954 0.6961 0.049 Uiso 1 1 calc R . .
H4B H -0.0279 0.3875 0.6853 0.049 Uiso 1 1 calc R . .
C5 C 0.0823(5) 0.4792(4) 0.8069(3) 0.0338(12) Uani 1 1 d . . .
H5A H 0.1523 0.5419 0.8251 0.041 Uiso 1 1 calc R . .
H5B H 0.0195 0.4991 0.8197 0.041 Uiso 1 1 calc R . .
C6 C 0.1011(4) 0.4012(4) 0.8599(3) 0.0270(10) Uani 1 1 d . . .
C7 C -0.0967(5) 0.6626(5) 0.5457(4) 0.0431(14) Uani 1 1 d . . .
H7A H -0.1677 0.6027 0.5156 0.052 Uiso 1 1 calc R . .
H7B H -0.0783 0.7048 0.5030 0.052 Uiso 1 1 calc R . .
C8 C -0.1157(5) 0.7272(5) 0.6227(4) 0.0484(15) Uani 1 1 d . . .
H8A H -0.0401 0.7748 0.6610 0.058 Uiso 1 1 calc R . .
H8B H -0.1506 0.6800 0.6573 0.058 Uiso 1 1 calc R . .
C9 C -0.1908(5) 0.7914(5) 0.5998(4) 0.0455(14) Uani 1 1 d . . .
C10 C 0.3159(5) 0.7036(4) 0.6061(4) 0.0452(14) Uani 1 1 d . . .
H10A H 0.3689 0.7226 0.6656 0.054 Uiso 1 1 calc R . .
H10B H 0.3197 0.7680 0.5871 0.054 Uiso 1 1 calc R . .
C11 C 0.3559(5) 0.6403(4) 0.5443(4) 0.0395(13) Uani 1 1 d . . .
H11A H 0.3610 0.5797 0.5667 0.047 Uiso 1 1 calc R . .
H11B H 0.2993 0.6151 0.4860 0.047 Uiso 1 1 calc R . .
C12 C 0.4711(6) 0.7026(7) 0.5355(5) 0.077(3) Uani 1 1 d . . .
C13 C -0.3608(4) 0.1746(4) 1.0545(3) 0.0286(11) Uani 1 1 d . . .
C14 C -0.2599(4) 0.1432(4) 1.1930(3) 0.0269(10) Uani 1 1 d . . .
C15 C -0.4726(4) 0.0827(4) 1.1466(3) 0.0277(10) Uani 1 1 d . . .
C16 C -0.1501(4) 0.2249(4) 1.0941(3) 0.0312(11) Uani 1 1 d . . .
H16A H -0.0858 0.2477 1.1481 0.037 Uiso 1 1 calc R . .
H16B H -0.1485 0.2854 1.0693 0.037 Uiso 1 1 calc R . .
C17 C -0.1364(4) 0.1420(4) 1.0269(3) 0.0305(11) Uani 1 1 d . . .
H17A H -0.1238 0.0879 1.0560 0.037 Uiso 1 1 calc R . .
H17B H -0.2081 0.1095 0.9787 0.037 Uiso 1 1 calc R . .
C18 C -0.0368(4) 0.1862(4) 0.9882(3) 0.0262(10) Uani 1 1 d . . .
C19 C -0.3745(5) 0.0398(4) 1.2791(3) 0.0311(11) Uani 1 1 d . . .
H19A H -0.4352 0.0490 1.3041 0.037 Uiso 1 1 calc R . .
H19B H -0.3011 0.0716 1.3258 0.037 Uiso 1 1 calc R . .
C20 C -0.3996(5) -0.0757(4) 1.2482(3) 0.0330(11) Uani 1 1 d . . .
H20A H -0.3435 -0.0836 1.2172 0.040 Uiso 1 1 calc R . .
H20B H -0.4761 -0.1074 1.2053 0.040 Uiso 1 1 calc R . .
C21 C -0.3964(5) -0.1362(4) 1.3210(3) 0.0343(12) Uani 1 1 d . . .
C22 C -0.5734(4) 0.1091(4) 1.0062(3) 0.0291(11) Uani 1 1 d . . .
H22A H -0.6313 0.0424 1.0048 0.035 Uiso 1 1 calc R . .
H22B H -0.5605 0.1055 0.9476 0.035 Uiso 1 1 calc R . .
C23 C -0.6201(4) 0.1946(4) 1.0252(3) 0.0360(12) Uani 1 1 d . . .
H23A H -0.5627 0.2615 1.0265 0.043 Uiso 1 1 calc R . .
H23B H -0.6341 0.1981 1.0834 0.043 Uiso 1 1 calc R . .
C24 C -0.7315(4) 0.1751(4) 0.9554(3) 0.0294(11) Uani 1 1 d . . .
C25 C -0.0164(5) 0.1366(4) 0.6642(3) 0.0402(13) Uani 1 1 d . . .
H25A H -0.0453 0.1883 0.6804 0.048 Uiso 1 1 calc R . .
C26 C -0.0340(5) 0.0977(4) 0.5751(3) 0.0413(14) Uani 1 1 d . . .
H26A H -0.0751 0.1225 0.5327 0.050 Uiso 1 1 calc R . .
C27 C 0.0090(4) 0.0215(3) 0.5475(3) 0.0220(9) Uani 1 1 d . . .
C28 C 0.0654(5) -0.0131(4) 0.6152(3) 0.0365(13) Uani 1 1 d . . .
H28A H 0.0950 -0.0649 0.6011 0.044 Uiso 1 1 calc R . .
C29 C 0.0781(5) 0.0285(4) 0.7035(3) 0.0346(12) Uani 1 1 d . . .
H29A H 0.1151 0.0025 0.7474 0.042 Uiso 1 1 calc R . .
C30 C 0.3116(6) 0.9150(4) 1.4390(4) 0.0478(16) Uani 1 1 d . . .
H30A H 0.3186 0.9202 1.4996 0.057 Uiso 1 1 calc R . .
C31 C 0.2891(6) 0.8182(4) 1.3860(3) 0.0452(15) Uani 1 1 d . . .
H31A H 0.2808 0.7601 1.4107 0.054 Uiso 1 1 calc R . .
C32 C 0.2789(4) 0.8080(4) 1.2956(3) 0.0312(11) Uani 1 1 d . . .
C33 C 0.2914(5) 0.8975(4) 1.2633(3) 0.0371(12) Uani 1 1 d . . .
H33A H 0.2850 0.8942 1.2030 0.045 Uiso 1 1 calc R . .
C34 C 0.3136(5) 0.9919(4) 1.3204(3) 0.0362(12) Uani 1 1 d . . .
H34A H 0.3217 1.0511 1.2971 0.043 Uiso 1 1 calc R . .
C35 C 0.1737(5) 0.5812(4) 1.0963(3) 0.0374(12) Uani 1 1 d . . .
H35A H 0.1330 0.5651 1.0362 0.045 Uiso 1 1 calc R . .
C36 C 0.1937(5) 0.6778(4) 1.1478(3) 0.0345(12) Uani 1 1 d . . .
H36A H 0.1664 0.7251 1.1225 0.041 Uiso 1 1 calc R . .
C37 C 0.2546(4) 0.7047(4) 1.2375(3) 0.0294(11) Uani 1 1 d . . .
C38 C 0.2905(5) 0.6299(4) 1.2700(3) 0.0379(13) Uani 1 1 d . . .
H38A H 0.3312 0.6441 1.3299 0.045 Uiso 1 1 calc R . .
C39 C 0.2671(5) 0.5349(4) 1.2151(3) 0.0420(14) Uani 1 1 d . . .
H39A H 0.2921 0.4858 1.2392 0.050 Uiso 1 1 calc R . .
N1 N 0.0706(4) 0.5194(4) 0.6577(3) 0.0399(11) Uani 1 1 d . . .
N2 N -0.0006(4) 0.6254(4) 0.5771(3) 0.0390(11) Uani 1 1 d . . .
N3 N 0.1971(4) 0.6495(4) 0.6103(3) 0.0396(11) Uani 1 1 d . . .
N4 N -0.2612(3) 0.1817(3) 1.1161(3) 0.0279(9) Uani 1 1 d . . .
N5 N -0.3682(3) 0.0937(3) 1.2041(2) 0.0268(9) Uani 1 1 d . . .
N6 N -0.4646(3) 0.1249(3) 1.0723(3) 0.0276(9) Uani 1 1 d . . .
N7 N 0.0400(3) 0.1040(3) 0.7286(2) 0.0263(9) Uani 1 1 d . . .
N8 N 0.3239(4) 1.0020(3) 1.4079(3) 0.0326(10) Uani 1 1 d . . .
N9 N 0.2096(4) 0.5093(3) 1.1278(3) 0.0308(9) Uani 1 1 d . . .
O1 O 0.2649(4) 0.5568(5) 0.6991(4) 0.0820(18) Uani 1 1 d . . .
O2 O -0.1200(4) 0.4981(4) 0.6256(3) 0.0610(12) Uani 1 1 d . . .
O3 O 0.1256(4) 0.7484(3) 0.5297(3) 0.0558(12) Uani 1 1 d . . .
O4 O 0.1719(3) 0.4368(3) 0.9361(2) 0.0350(8) Uani 1 1 d . . .
O5 O 0.0441(3) 0.3057(2) 0.8233(2) 0.0313(8) Uani 1 1 d . . .
O6 O -0.2099(7) 0.8421(6) 0.6600(4) 0.121(3) Uani 1 1 d . . .
O7 O -0.2310(3) 0.7903(3) 0.5203(3) 0.0484(10) Uani 1 1 d . . .
O8 O 0.4984(3) 0.7646(4) 0.5026(4) 0.112(3) Uani 1 1 d . . .
O9 O 0.5232(3) 0.6287(4) 0.5079(4) 0.116(5) Uani 0.50 1 d PR . .
O9' O 0.5476(3) 0.7574(4) 0.6242(4) 0.086(4) Uani 0.50 1 d PR . .
O10 O -0.3577(3) 0.2089(3) 0.9887(3) 0.0463(10) Uani 1 1 d . . .
O11 O -0.1711(3) 0.1525(3) 1.2459(2) 0.0394(9) Uani 1 1 d . . .
O12 O -0.5657(3) 0.0381(3) 1.1580(3) 0.0472(10) Uani 1 1 d . . .
O13 O -0.0340(3) 0.1242(3) 0.9210(2) 0.0332(8) Uani 1 1 d . . .
O14 O 0.0334(3) 0.2769(3) 1.0215(2) 0.0317(8) Uani 1 1 d . . .
O15 O -0.3549(3) -0.0837(3) 1.4006(2) 0.0390(9) Uani 1 1 d . . .
O16 O -0.4327(5) -0.2326(3) 1.2983(3) 0.0701(15) Uani 1 1 d . . .
O17 O -0.7838(3) 0.0905(3) 0.9015(2) 0.0396(9) Uani 1 1 d . . .
O18 O -0.7705(3) 0.2504(3) 0.9529(2) 0.0323(8) Uani 1 1 d . . .
O1W O 0.3903(3) 0.4598(3) 1.0651(3) 0.0532(11) Uani 1 1 d . . .
H1WA H 0.4374 0.4280 1.0630 0.064 Uiso 1 1 d R . .
H1WB H 0.4150 0.5265 1.0758 0.064 Uiso 1 1 d R . .
O2W O 0.2422(3) 0.3029(3) 1.1463(2) 0.0444(10) Uani 1 1 d . . .
H2WA H 0.1856 0.2572 1.1561 0.053 Uiso 1 1 d R . .
H2WB H 0.3111 0.3187 1.1792 0.053 Uiso 1 1 d R . .
O3W O 0.5640(12) 0.5738(9) 0.3543(7) 0.267(7) Uani 1 1 d . . .
H3WA H 0.5456 0.6016 0.3115 0.320 Uiso 1 1 d R . .
H3WB H 0.5959 0.5288 0.3479 0.320 Uiso 1 1 d R . .
O4W O 0.4447(7) 0.3573(7) 1.2613(5) 0.178(4) Uani 1 1 d . . .
H4WA H 0.4504 0.3854 1.3146 0.214 Uiso 1 1 d R . .
H4WB H 0.5035 0.3490 1.2483 0.214 Uiso 1 1 d R . .
O5W O 0.6028(5) 0.4327(5) 1.1121(4) 0.115(2) Uani 1 1 d . . .
H5WA H 0.6283 0.4395 1.0668 0.138 Uiso 1 1 d R . .
H5WB H 0.6494 0.4400 1.1625 0.138 Uiso 1 1 d R . .
O6W O 0.1123(5) 0.1081(4) 1.1582(3) 0.0885(18) Uani 1 1 d . . .
H6WA H 0.1173 0.0612 1.1196 0.106 Uiso 1 1 d R . .
H6WB H 0.1611 0.1308 1.2097 0.106 Uiso 1 1 d R . .
O7W O 0.4760(4) 0.6720(3) 1.1164(3) 0.0691(14) Uani 1 1 d . . .
H7WA H 0.5023 0.6993 1.1722 0.083 Uiso 1 1 d R . .
H7WB H 0.4769 0.7111 1.0794 0.083 Uiso 1 1 d R . .
O8W O 0.7268(13) 0.6653(13) 1.254(2) 0.62(2) Uani 1 1 d . . .
H8WA H 0.7954 0.6964 1.2887 0.741 Uiso 1 1 d R . .
H8WB H 0.7096 0.6071 1.2176 0.741 Uiso 1 1 d R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zn1 0.0305(3) 0.0266(3) 0.0240(3) 0.0059(2) 0.0052(2) 0.0107(3)
Zn2 0.0293(3) 0.0293(3) 0.0261(3) 0.0091(2) 0.0088(2) 0.0127(3)
Zn3 0.0306(3) 0.0283(3) 0.0179(3) 0.0045(2) 0.0060(2) 0.0138(2)
C1 0.058(4) 0.067(4) 0.044(3) 0.033(3) 0.029(3) 0.044(3)
C2 0.045(3) 0.043(3) 0.032(3) 0.015(2) 0.009(3) 0.019(3)
C3 0.050(3) 0.048(3) 0.033(3) 0.022(3) 0.018(3) 0.029(3)
C4 0.065(4) 0.041(3) 0.031(3) 0.021(2) 0.016(3) 0.030(3)
C5 0.046(3) 0.031(3) 0.034(3) 0.016(2) 0.014(2) 0.021(2)
C6 0.037(3) 0.029(3) 0.025(2) 0.012(2) 0.015(2) 0.019(2)
C7 0.039(3) 0.056(4) 0.041(3) 0.021(3) 0.003(3) 0.028(3)
C8 0.046(4) 0.055(4) 0.049(3) 0.016(3) 0.005(3) 0.029(3)
C9 0.039(3) 0.053(4) 0.049(4) 0.017(3) 0.009(3) 0.021(3)
C10 0.049(4) 0.039(3) 0.049(3) 0.011(3) 0.013(3) 0.017(3)
C11 0.033(3) 0.043(3) 0.041(3) 0.011(3) 0.012(2) 0.009(3)
C12 0.032(4) 0.113(7) 0.087(6) 0.061(5) 0.012(4) 0.014(4)
C13 0.035(3) 0.033(3) 0.029(3) 0.014(2) 0.015(2) 0.020(2)
C14 0.031(3) 0.025(2) 0.032(3) 0.008(2) 0.011(2) 0.016(2)
C15 0.028(3) 0.031(3) 0.030(3) 0.014(2) 0.010(2) 0.015(2)
C16 0.024(3) 0.037(3) 0.032(3) 0.006(2) 0.014(2) 0.007(2)
C17 0.030(3) 0.032(3) 0.036(3) 0.013(2) 0.021(2) 0.012(2)
C18 0.025(3) 0.030(3) 0.027(2) 0.010(2) 0.008(2) 0.012(2)
C19 0.038(3) 0.040(3) 0.022(2) 0.014(2) 0.010(2) 0.020(2)
C20 0.041(3) 0.037(3) 0.021(2) 0.008(2) 0.005(2) 0.015(2)
C21 0.040(3) 0.031(3) 0.029(3) 0.011(2) 0.008(2) 0.010(2)
C22 0.027(3) 0.033(3) 0.026(2) 0.005(2) 0.000(2) 0.015(2)
C23 0.032(3) 0.035(3) 0.038(3) -0.004(2) -0.001(2) 0.019(2)
C24 0.030(3) 0.037(3) 0.028(3) 0.012(2) 0.010(2) 0.018(2)
C25 0.058(4) 0.050(3) 0.027(3) 0.009(2) 0.010(3) 0.040(3)
C26 0.065(4) 0.050(3) 0.019(2) 0.008(2) 0.005(3) 0.040(3)
C27 0.027(2) 0.021(2) 0.018(2) 0.0057(18) 0.0058(19) 0.009(2)
C28 0.055(4) 0.042(3) 0.022(2) 0.003(2) 0.005(2) 0.036(3)
C29 0.052(3) 0.041(3) 0.017(2) 0.006(2) 0.001(2) 0.031(3)
C30 0.084(5) 0.048(3) 0.027(3) 0.016(3) 0.018(3) 0.040(3)
C31 0.081(5) 0.038(3) 0.030(3) 0.016(2) 0.021(3) 0.034(3)
C32 0.032(3) 0.033(3) 0.031(3) 0.008(2) 0.010(2) 0.014(2)
C33 0.053(4) 0.037(3) 0.027(3) 0.009(2) 0.017(2) 0.019(3)
C34 0.052(4) 0.034(3) 0.030(3) 0.011(2) 0.019(3) 0.018(3)
C35 0.042(3) 0.043(3) 0.027(3) 0.004(2) 0.003(2) 0.021(3)
C36 0.045(3) 0.036(3) 0.027(3) 0.009(2) 0.005(2) 0.024(3)
C37 0.033(3) 0.033(3) 0.026(2) 0.008(2) 0.010(2) 0.016(2)
C38 0.053(4) 0.039(3) 0.022(2) 0.007(2) 0.002(2) 0.022(3)
C39 0.066(4) 0.040(3) 0.026(3) 0.010(2) 0.009(3) 0.028(3)
N1 0.051(3) 0.050(3) 0.037(3) 0.027(2) 0.018(2) 0.032(2)
N2 0.048(3) 0.046(3) 0.037(2) 0.021(2) 0.016(2) 0.029(2)
N3 0.050(3) 0.050(3) 0.043(3) 0.026(2) 0.026(2) 0.034(2)
N4 0.026(2) 0.033(2) 0.030(2) 0.0124(18) 0.0133(18) 0.0124(19)
N5 0.029(2) 0.035(2) 0.024(2) 0.0122(17) 0.0099(17) 0.0171(19)
N6 0.024(2) 0.035(2) 0.029(2) 0.0099(18) 0.0084(17) 0.0160(19)
N7 0.033(2) 0.029(2) 0.0194(19) 0.0051(16) 0.0070(17) 0.0148(19)
N8 0.044(3) 0.030(2) 0.026(2) 0.0079(18) 0.0087(19) 0.017(2)
N9 0.031(2) 0.035(2) 0.026(2) 0.0078(18) 0.0052(18) 0.013(2)
O1 0.061(3) 0.133(5) 0.107(4) 0.091(4) 0.044(3) 0.066(3)
O2 0.043(3) 0.063(3) 0.075(3) 0.035(3) 0.008(2) 0.015(2)
O3 0.066(3) 0.061(3) 0.067(3) 0.046(2) 0.030(2) 0.037(2)
O4 0.048(2) 0.0262(18) 0.0263(18) 0.0070(14) 0.0028(17) 0.0130(17)
O5 0.045(2) 0.0262(18) 0.0244(17) 0.0074(14) 0.0059(16) 0.0170(17)
O6 0.194(7) 0.172(6) 0.061(4) 0.022(4) 0.027(4) 0.158(6)
O7 0.042(2) 0.065(3) 0.050(2) 0.025(2) 0.011(2) 0.030(2)
O8 0.040(3) 0.121(5) 0.209(7) 0.131(5) 0.046(4) 0.028(3)
O9 0.085(9) 0.084(8) 0.197(15) 0.011(9) 0.108(10) 0.021(7)
O9' 0.046(6) 0.109(9) 0.061(6) 0.020(6) -0.002(5) -0.014(6)
O10 0.045(2) 0.071(3) 0.044(2) 0.038(2) 0.0228(19) 0.031(2)
O11 0.027(2) 0.058(2) 0.0323(19) 0.0150(18) 0.0027(16) 0.0163(18)
O12 0.027(2) 0.064(3) 0.058(3) 0.036(2) 0.0170(19) 0.0139(19)
O13 0.037(2) 0.0341(19) 0.0302(19) 0.0070(15) 0.0165(16) 0.0115(16)
O14 0.0251(18) 0.033(2) 0.0365(19) 0.0058(16) 0.0133(16) 0.0072(16)
O15 0.059(3) 0.039(2) 0.0220(18) 0.0117(16) 0.0102(17) 0.0199(19)
O16 0.114(4) 0.033(2) 0.045(3) 0.0139(19) 0.002(3) 0.014(3)
O17 0.042(2) 0.036(2) 0.033(2) 0.0005(16) -0.0024(17) 0.0163(18)
O18 0.0301(19) 0.037(2) 0.0315(19) 0.0045(15) 0.0023(15) 0.0200(16)
O1W 0.035(2) 0.035(2) 0.084(3) 0.004(2) 0.017(2) 0.0095(18)
O2W 0.045(2) 0.044(2) 0.041(2) 0.0191(18) 0.0026(18) 0.0139(19)
O3W 0.43(2) 0.282(13) 0.157(9) 0.020(9) -0.003(11) 0.282(15)
O4W 0.112(6) 0.234(10) 0.139(7) 0.038(7) -0.059(5) 0.064(7)
O5W 0.058(4) 0.172(7) 0.092(4) 0.037(4) 0.010(3) 0.015(4)
O6W 0.127(5) 0.052(3) 0.065(3) 0.017(3) 0.010(3) 0.015(3)
O7W 0.089(4) 0.054(3) 0.051(3) 0.013(2) 0.010(3) 0.014(3)
O8W 0.211(15) 0.294(19) 1.46(7) 0.19(3) 0.35(3) 0.171(15)

_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 O2W 2.032(3) . ?
Zn1 O4 2.064(3) . ?
Zn1 O1W 2.096(4) . ?
Zn1 N9 2.143(4) . ?
Zn1 O14 2.155(3) . ?
Zn1 O18 2.165(3) 1_655 ?
Zn2 O8 1.912(4) 2_677 ?
Zn2 O7 1.978(4) 2_577 ?
Zn2 O15 1.990(3) 2_568 ?
Zn2 N8 2.083(4) . ?
Zn3 O13 1.966(3) . ?
Zn3 O18 1.994(3) 1_655 ?
Zn3 O5 1.997(3) . ?
Zn3 N7 2.024(4) . ?
Zn3 C24 2.598(5) 1_655 ?
C1 O1 1.203(7) . ?
C1 N1 1.372(8) . ?
C1 N3 1.372(7) . ?
C2 O2 1.212(7) . ?
C2 N1 1.371(7) . ?
C2 N2 1.385(7) . ?
C3 O3 1.204(6) . ?
C3 N3 1.376(7) . ?
C3 N2 1.385(7) . ?
C4 N1 1.479(6) . ?
C4 C5 1.519(7) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.503(6) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 O4 1.251(6) . ?
C6 O5 1.259(6) . ?
C7 N2 1.483(6) . ?
C7 C8 1.510(8) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.518(8) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 O6 1.211(7) . ?
C9 O7 1.242(7) . ?
C10 N3 1.468(7) . ?
C10 C11 1.491(7) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.483(8) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 O8 1.068(8) . ?
C12 O9 1.447(10) . ?
C12 O9' 1.449(10) . ?
C13 O10 1.204(6) . ?
C13 N4 1.379(6) . ?
C13 N6 1.382(6) . ?
C14 O11 1.200(6) . ?
C14 N5 1.382(6) . ?
C14 N4 1.392(6) . ?
C15 O12 1.206(6) . ?
C15 N5 1.377(6) . ?
C15 N6 1.391(6) . ?
C16 N4 1.478(6) . ?
C16 C17 1.524(7) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.511(6) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 O14 1.235(6) . ?
C18 O13 1.277(5) . ?
C19 N5 1.491(6) . ?
C19 C20 1.507(7) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.517(6) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 O16 1.230(6) . ?
C21 O15 1.257(6) . ?
C22 N6 1.464(6) . ?
C22 C23 1.502(6) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.504(7) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 O17 1.224(6) . ?
C24 O18 1.289(6) . ?
C24 Zn3 2.598(5) 1_455 ?
C25 N7 1.328(6) . ?
C25 C26 1.372(7) . ?
C25 H25A 0.9300 . ?
C26 C27 1.390(7) . ?
C26 H26A 0.9300 . ?
C27 C28 1.382(6) . ?
C27 C27 1.469(8) 2_556 ?
C28 C29 1.380(6) . ?
C28 H28A 0.9300 . ?
C29 N7 1.328(6) . ?
C29 H29A 0.9300 . ?
C30 N8 1.340(6) . ?
C30 C31 1.378(7) . ?
C30 H30A 0.9300 . ?
C31 C32 1.385(7) . ?
C31 H31A 0.9300 . ?
C32 C33 1.381(7) . ?
C32 C37 1.479(7) . ?
C33 C34 1.381(7) . ?
C33 H33A 0.9300 . ?
C34 N8 1.340(6) . ?
C34 H34A 0.9300 . ?
C35 N9 1.331(6) . ?
C35 C36 1.374(7) . ?
C35 H35A 0.9300 . ?
C36 C37 1.386(7) . ?
C36 H36A 0.9300 . ?
C37 C38 1.376(7) . ?
C38 C39 1.369(7) . ?
C38 H38A 0.9300 . ?
C39 N9 1.344(6) . ?
C39 H39A 0.9300 . ?
O7 Zn2 1.978(4) 2_577 ?
O8 Zn2 1.912(4) 2_677 ?
O15 Zn2 1.990(3) 2_568 ?
O18 Zn3 1.994(3) 1_455 ?
O18 Zn1 2.165(3) 1_455 ?
O1W H1WA 0.8500 . ?
O1W H1WB 0.8500 . ?
O2W H2WA 0.8499 . ?
O2W H2WB 0.8499 . ?
O3W H3WA 0.8501 . ?
O3W H3WB 0.8499 . ?
O4W H4WA 0.8502 . ?
O4W H4WB 0.8500 . ?
O5W H5WA 0.8500 . ?
O5W H5WB 0.8501 . ?
O6W H6WA 0.8499 . ?
O6W H6WB 0.8499 . ?
O7W H7WA 0.8501 . ?
O7W H7WB 0.8499 . ?
O8W H8WA 0.8500 . ?
O8W H8WB 0.8500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2W Zn1 O4 175.67(15) . . ?
O2W Zn1 O1W 93.84(17) . . ?
O4 Zn1 O1W 90.05(16) . . ?
O2W Zn1 N9 94.09(15) . . ?
O4 Zn1 N9 88.04(14) . . ?
O1W Zn1 N9 86.57(16) . . ?
O2W Zn1 O14 84.26(15) . . ?
O4 Zn1 O14 91.75(14) . . ?
O1W Zn1 O14 176.29(14) . . ?
N9 Zn1 O14 96.73(14) . . ?
O2W Zn1 O18 90.69(14) . 1_655 ?
O4 Zn1 O18 87.52(13) . 1_655 ?
O1W Zn1 O18 88.30(14) . 1_655 ?
N9 Zn1 O18 173.21(15) . 1_655 ?
O14 Zn1 O18 88.54(13) . 1_655 ?
O8 Zn2 O7 114.33(19) 2_677 2_577 ?
O8 Zn2 O15 109.94(19) 2_677 2_568 ?
O7 Zn2 O15 109.21(16) 2_577 2_568 ?
O8 Zn2 N8 105.3(2) 2_677 . ?
O7 Zn2 N8 122.69(18) 2_577 . ?
O15 Zn2 N8 93.16(15) 2_568 . ?
O13 Zn3 O18 103.61(15) . 1_655 ?
O13 Zn3 O5 104.63(14) . . ?
O18 Zn3 O5 103.10(14) 1_655 . ?
O13 Zn3 N7 114.92(16) . . ?
O18 Zn3 N7 131.94(15) 1_655 . ?
O5 Zn3 N7 94.15(14) . . ?
O13 Zn3 C24 101.64(15) . 1_655 ?
O18 Zn3 C24 28.98(14) 1_655 1_655 ?
O5 Zn3 C24 130.26(15) . 1_655 ?
N7 Zn3 C24 111.78(16) . 1_655 ?
O1 C1 N1 122.8(5) . . ?
O1 C1 N3 121.2(6) . . ?
N1 C1 N3 116.0(5) . . ?
O2 C2 N1 122.2(5) . . ?
O2 C2 N2 121.8(5) . . ?
N1 C2 N2 116.0(5) . . ?
O3 C3 N3 121.9(5) . . ?
O3 C3 N2 122.2(5) . . ?
N3 C3 N2 115.9(4) . . ?
N1 C4 C5 111.6(4) . . ?
N1 C4 H4A 109.3 . . ?
C5 C4 H4A 109.3 . . ?
N1 C4 H4B 109.3 . . ?
C5 C4 H4B 109.3 . . ?
H4A C4 H4B 108.0 . . ?
C6 C5 C4 112.0(4) . . ?
C6 C5 H5A 109.2 . . ?
C4 C5 H5A 109.2 . . ?
C6 C5 H5B 109.2 . . ?
C4 C5 H5B 109.2 . . ?
H5A C5 H5B 107.9 . . ?
O4 C6 O5 125.9(4) . . ?
O4 C6 C5 117.3(4) . . ?
O5 C6 C5 116.8(4) . . ?
N2 C7 C8 111.1(4) . . ?
N2 C7 H7A 109.4 . . ?
C8 C7 H7A 109.4 . . ?
N2 C7 H7B 109.4 . . ?
C8 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
C7 C8 C9 117.1(5) . . ?
C7 C8 H8A 108.0 . . ?
C9 C8 H8A 108.0 . . ?
C7 C8 H8B 108.0 . . ?
C9 C8 H8B 108.0 . . ?
H8A C8 H8B 107.3 . . ?
O6 C9 O7 121.9(6) . . ?
O6 C9 C8 118.8(6) . . ?
O7 C9 C8 119.3(6) . . ?
N3 C10 C11 114.1(5) . . ?
N3 C10 H10A 108.7 . . ?
C11 C10 H10A 108.7 . . ?
N3 C10 H10B 108.7 . . ?
C11 C10 H10B 108.7 . . ?
H10A C10 H10B 107.6 . . ?
C12 C11 C10 111.7(6) . . ?
C12 C11 H11A 109.3 . . ?
C10 C11 H11A 109.3 . . ?
C12 C11 H11B 109.3 . . ?
C10 C11 H11B 109.3 . . ?
H11A C11 H11B 107.9 . . ?
O8 C12 O9 105.2(7) . . ?
O8 C12 O9' 97.6(7) . . ?
O9 C12 O9' 102.2(5) . . ?
O8 C12 C11 132.7(7) . . ?
O9 C12 C11 107.0(6) . . ?
O9' C12 C11 108.2(6) . . ?
O10 C13 N4 122.0(5) . . ?
O10 C13 N6 122.0(5) . . ?
N4 C13 N6 116.0(4) . . ?
O11 C14 N5 122.5(4) . . ?
O11 C14 N4 122.3(4) . . ?
N5 C14 N4 115.1(4) . . ?
O12 C15 N5 123.2(4) . . ?
O12 C15 N6 121.4(4) . . ?
N5 C15 N6 115.4(4) . . ?
N4 C16 C17 110.3(4) . . ?
N4 C16 H16A 109.6 . . ?
C17 C16 H16A 109.6 . . ?
N4 C16 H16B 109.6 . . ?
C17 C16 H16B 109.6 . . ?
H16A C16 H16B 108.1 . . ?
C18 C17 C16 113.1(4) . . ?
C18 C17 H17A 109.0 . . ?
C16 C17 H17A 109.0 . . ?
C18 C17 H17B 109.0 . . ?
C16 C17 H17B 109.0 . . ?
H17A C17 H17B 107.8 . . ?
O14 C18 O13 125.3(4) . . ?
O14 C18 C17 119.5(4) . . ?
O13 C18 C17 115.2(4) . . ?
N5 C19 C20 111.3(4) . . ?
N5 C19 H19A 109.4 . . ?
C20 C19 H19A 109.4 . . ?
N5 C19 H19B 109.4 . . ?
C20 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?
C19 C20 C21 115.6(4) . . ?
C19 C20 H20A 108.4 . . ?
C21 C20 H20A 108.4 . . ?
C19 C20 H20B 108.4 . . ?
C21 C20 H20B 108.4 . . ?
H20A C20 H20B 107.4 . . ?
O16 C21 O15 124.7(5) . . ?
O16 C21 C20 118.0(5) . . ?
O15 C21 C20 117.3(4) . . ?
N6 C22 C23 113.2(4) . . ?
N6 C22 H22A 108.9 . . ?
C23 C22 H22A 108.9 . . ?
N6 C22 H22B 108.9 . . ?
C23 C22 H22B 108.9 . . ?
H22A C22 H22B 107.7 . . ?
C22 C23 C24 111.2(4) . . ?
C22 C23 H23A 109.4 . . ?
C24 C23 H23A 109.4 . . ?
C22 C23 H23B 109.4 . . ?
C24 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
O17 C24 O18 120.4(4) . . ?
O17 C24 C23 121.3(4) . . ?
O18 C24 C23 118.3(4) . . ?
O17 C24 Zn3 72.0(3) . 1_455 ?
O18 C24 Zn3 48.5(2) . 1_455 ?
C23 C24 Zn3 166.5(4) . 1_455 ?
N7 C25 C26 123.2(5) . . ?
N7 C25 H25A 118.4 . . ?
C26 C25 H25A 118.4 . . ?
C25 C26 C27 120.6(5) . . ?
C25 C26 H26A 119.7 . . ?
C27 C26 H26A 119.7 . . ?
C28 C27 C26 115.5(4) . . ?
C28 C27 C27 122.9(5) . 2_556 ?
C26 C27 C27 121.6(5) . 2_556 ?
C29 C28 C27 120.6(4) . . ?
C29 C28 H28A 119.7 . . ?
C27 C28 H28A 119.7 . . ?
N7 C29 C28 123.0(4) . . ?
N7 C29 H29A 118.5 . . ?
C28 C29 H29A 118.5 . . ?
N8 C30 C31 123.5(5) . . ?
N8 C30 H30A 118.3 . . ?
C31 C30 H30A 118.3 . . ?
C30 C31 C32 119.7(5) . . ?
C30 C31 H31A 120.2 . . ?
C32 C31 H31A 120.2 . . ?
C33 C32 C31 117.0(5) . . ?
C33 C32 C37 122.5(5) . . ?
C31 C32 C37 120.5(5) . . ?
C34 C33 C32 120.2(5) . . ?
C34 C33 H33A 119.9 . . ?
C32 C33 H33A 119.9 . . ?
N8 C34 C33 122.9(5) . . ?
N8 C34 H34A 118.5 . . ?
C33 C34 H34A 118.5 . . ?
N9 C35 C36 123.5(5) . . ?
N9 C35 H35A 118.3 . . ?
C36 C35 H35A 118.3 . . ?
C35 C36 C37 119.9(5) . . ?
C35 C36 H36A 120.1 . . ?
C37 C36 H36A 120.1 . . ?
C38 C37 C36 116.5(5) . . ?
C38 C37 C32 121.7(4) . . ?
C36 C37 C32 121.9(4) . . ?
C39 C38 C37 120.7(5) . . ?
C39 C38 H38A 119.7 . . ?
C37 C38 H38A 119.7 . . ?
N9 C39 C38 122.9(5) . . ?
N9 C39 H39A 118.6 . . ?
C38 C39 H39A 118.6 . . ?
C2 N1 C1 124.2(5) . . ?
C2 N1 C4 118.5(5) . . ?
C1 N1 C4 117.0(5) . . ?
C2 N2 C3 123.5(5) . . ?
C2 N2 C7 117.3(5) . . ?
C3 N2 C7 119.0(4) . . ?
C1 N3 C3 124.1(5) . . ?
C1 N3 C10 116.6(5) . . ?
C3 N3 C10 119.3(4) . . ?
C13 N4 C14 124.3(4) . . ?
C13 N4 C16 117.0(4) . . ?
C14 N4 C16 118.5(4) . . ?
C15 N5 C14 125.0(4) . . ?
C15 N5 C19 116.6(4) . . ?
C14 N5 C19 118.2(4) . . ?
C13 N6 C15 124.1(4) . . ?
C13 N6 C22 118.3(4) . . ?
C15 N6 C22 117.5(4) . . ?
C29 N7 C25 117.0(4) . . ?
C29 N7 Zn3 124.0(3) . . ?
C25 N7 Zn3 118.5(3) . . ?
C30 N8 C34 116.8(4) . . ?
C30 N8 Zn2 120.8(3) . . ?
C34 N8 Zn2 122.3(3) . . ?
C35 N9 C39 116.6(4) . . ?
C35 N9 Zn1 123.6(3) . . ?
C39 N9 Zn1 118.5(3) . . ?
C6 O4 Zn1 134.7(3) . . ?
C6 O5 Zn3 126.9(3) . . ?
C9 O7 Zn2 110.6(4) . 2_577 ?
C12 O8 Zn2 130.7(5) . 2_677 ?
C18 O13 Zn3 117.2(3) . . ?
C18 O14 Zn1 141.9(3) . . ?
C21 O15 Zn2 125.3(3) . 2_568 ?
C24 O18 Zn3 102.5(3) . 1_455 ?
C24 O18 Zn1 139.2(3) . 1_455 ?
Zn3 O18 Zn1 107.57(15) 1_455 1_455 ?
Zn1 O1W H1WA 120.1 . . ?
Zn1 O1W H1WB 119.9 . . ?
H1WA O1W H1WB 120.0 . . ?
Zn1 O2W H2WA 120.0 . . ?
Zn1 O2W H2WB 120.0 . . ?
H2WA O2W H2WB 120.0 . . ?
H3WA O3W H3WB 120.0 . . ?
H4WA O4W H4WB 120.0 . . ?
H5WA O5W H5WB 120.0 . . ?
H6WA O6W H6WB 120.0 . . ?
H7WA O7W H7WB 120.0 . . ?
H8WA O8W H8WB 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C4 C5 C6 -162.1(5) . . . . ?
C4 C5 C6 O4 149.1(5) . . . . ?
C4 C5 C6 O5 -30.7(7) . . . . ?
N2 C7 C8 C9 166.2(5) . . . . ?
C7 C8 C9 O6 178.3(7) . . . . ?
C7 C8 C9 O7 -1.4(9) . . . . ?
N3 C10 C11 C12 174.0(5) . . . . ?
C10 C11 C12 O8 -72.6(12) . . . . ?
C10 C11 C12 O9 156.5(5) . . . . ?
C10 C11 C12 O9' 47.0(7) . . . . ?
N4 C16 C17 C18 169.0(4) . . . . ?
C16 C17 C18 O14 10.6(6) . . . . ?
C16 C17 C18 O13 -168.5(4) . . . . ?
N5 C19 C20 C21 174.3(4) . . . . ?
C19 C20 C21 O16 169.6(5) . . . . ?
C19 C20 C21 O15 -11.5(7) . . . . ?
N6 C22 C23 C24 179.8(4) . . . . ?
C22 C23 C24 O17 12.0(7) . . . . ?
C22 C23 C24 O18 -167.3(4) . . . . ?
C22 C23 C24 Zn3 -178.6(13) . . . 1_455 ?
N7 C25 C26 C27 -1.0(10) . . . . ?
C25 C26 C27 C28 2.2(8) . . . . ?
C25 C26 C27 C27 179.8(6) . . . 2_556 ?
C26 C27 C28 C29 -1.1(8) . . . . ?
C27 C27 C28 C29 -178.7(6) 2_556 . . . ?
C27 C28 C29 N7 -1.3(9) . . . . ?
N8 C30 C31 C32 0.4(10) . . . . ?
C30 C31 C32 C33 -0.4(9) . . . . ?
C30 C31 C32 C37 -179.9(5) . . . . ?
C31 C32 C33 C34 0.2(8) . . . . ?
C37 C32 C33 C34 179.7(5) . . . . ?
C32 C33 C34 N8 0.0(9) . . . . ?
N9 C35 C36 C37 0.3(9) . . . . ?
C35 C36 C37 C38 -0.8(8) . . . . ?
C35 C36 C37 C32 179.6(5) . . . . ?
C33 C32 C37 C38 151.2(6) . . . . ?
C31 C32 C37 C38 -29.3(8) . . . . ?
C33 C32 C37 C36 -29.3(8) . . . . ?
C31 C32 C37 C36 150.2(6) . . . . ?
C36 C37 C38 C39 0.5(8) . . . . ?
C32 C37 C38 C39 180.0(5) . . . . ?
C37 C38 C39 N9 0.5(9) . . . . ?
O2 C2 N1 C1 -175.5(6) . . . . ?
N2 C2 N1 C1 4.5(8) . . . . ?
O2 C2 N1 C4 -1.5(8) . . . . ?
N2 C2 N1 C4 178.5(5) . . . . ?
O1 C1 N1 C2 172.7(6) . . . . ?
N3 C1 N1 C2 -7.8(8) . . . . ?
O1 C1 N1 C4 -1.4(9) . . . . ?
N3 C1 N1 C4 178.1(5) . . . . ?
C5 C4 N1 C2 -95.7(6) . . . . ?
C5 C4 N1 C1 78.7(6) . . . . ?
O2 C2 N2 C3 -179.2(5) . . . . ?
N1 C2 N2 C3 0.8(8) . . . . ?
O2 C2 N2 C7 7.0(8) . . . . ?
N1 C2 N2 C7 -173.0(5) . . . . ?
O3 C3 N2 C2 178.8(5) . . . . ?
N3 C3 N2 C2 -2.2(8) . . . . ?
O3 C3 N2 C7 -7.5(8) . . . . ?
N3 C3 N2 C7 171.5(5) . . . . ?
C8 C7 N2 C2 74.5(6) . . . . ?
C8 C7 N2 C3 -99.6(6) . . . . ?
O1 C1 N3 C3 -174.2(6) . . . . ?
N1 C1 N3 C3 6.3(8) . . . . ?
O1 C1 N3 C10 3.4(9) . . . . ?
N1 C1 N3 C10 -176.1(5) . . . . ?
O3 C3 N3 C1 177.4(6) . . . . ?
N2 C3 N3 C1 -1.5(8) . . . . ?
O3 C3 N3 C10 -0.2(8) . . . . ?
N2 C3 N3 C10 -179.1(5) . . . . ?
C11 C10 N3 C1 76.1(7) . . . . ?
C11 C10 N3 C3 -106.1(6) . . . . ?
O10 C13 N4 C14 -179.8(5) . . . . ?
N6 C13 N4 C14 -0.3(7) . . . . ?
O10 C13 N4 C16 -5.4(7) . . . . ?
N6 C13 N4 C16 174.1(4) . . . . ?
O11 C14 N4 C13 -178.7(5) . . . . ?
N5 C14 N4 C13 1.1(7) . . . . ?
O11 C14 N4 C16 7.0(7) . . . . ?
N5 C14 N4 C16 -173.2(4) . . . . ?
C17 C16 N4 C13 -77.9(5) . . . . ?
C17 C16 N4 C14 96.8(5) . . . . ?
O12 C15 N5 C14 179.2(5) . . . . ?
N6 C15 N5 C14 0.6(7) . . . . ?
O12 C15 N5 C19 4.7(7) . . . . ?
N6 C15 N5 C19 -173.9(4) . . . . ?
O11 C14 N5 C15 178.6(5) . . . . ?
N4 C14 N5 C15 -1.3(7) . . . . ?
O11 C14 N5 C19 -7.0(7) . . . . ?
N4 C14 N5 C19 173.2(4) . . . . ?
C20 C19 N5 C15 79.1(5) . . . . ?
C20 C19 N5 C14 -95.8(5) . . . . ?
O10 C13 N6 C15 179.1(5) . . . . ?
N4 C13 N6 C15 -0.5(7) . . . . ?
O10 C13 N6 C22 3.4(7) . . . . ?
N4 C13 N6 C22 -176.1(4) . . . . ?
O12 C15 N6 C13 -178.3(5) . . . . ?
N5 C15 N6 C13 0.3(7) . . . . ?
O12 C15 N6 C22 -2.6(7) . . . . ?
N5 C15 N6 C22 176.1(4) . . . . ?
C23 C22 N6 C13 -94.4(5) . . . . ?
C23 C22 N6 C15 89.6(5) . . . . ?
C28 C29 N7 C25 2.5(8) . . . . ?
C28 C29 N7 Zn3 -169.7(4) . . . . ?
C26 C25 N7 C29 -1.4(8) . . . . ?
C26 C25 N7 Zn3 171.3(5) . . . . ?
O13 Zn3 N7 C29 -93.0(4) . . . . ?
O18 Zn3 N7 C29 47.0(5) 1_655 . . . ?
O5 Zn3 N7 C29 158.7(4) . . . . ?
C24 Zn3 N7 C29 22.1(5) 1_655 . . . ?
O13 Zn3 N7 C25 94.8(4) . . . . ?
O18 Zn3 N7 C25 -125.2(4) 1_655 . . . ?
O5 Zn3 N7 C25 -13.4(4) . . . . ?
C24 Zn3 N7 C25 -150.0(4) 1_655 . . . ?
C31 C30 N8 C34 -0.1(9) . . . . ?
C31 C30 N8 Zn2 176.8(5) . . . . ?
C33 C34 N8 C30 -0.1(8) . . . . ?
C33 C34 N8 Zn2 -176.9(4) . . . . ?
O8 Zn2 N8 C30 115.4(5) 2_677 . . . ?
O7 Zn2 N8 C30 -111.5(5) 2_577 . . . ?
O15 Zn2 N8 C30 3.7(5) 2_568 . . . ?
O8 Zn2 N8 C34 -67.9(5) 2_677 . . . ?
O7 Zn2 N8 C34 65.2(5) 2_577 . . . ?
O15 Zn2 N8 C34 -179.5(4) 2_568 . . . ?
C36 C35 N9 C39 0.7(8) . . . . ?
C36 C35 N9 Zn1 -165.9(4) . . . . ?
C38 C39 N9 C35 -1.1(8) . . . . ?
C38 C39 N9 Zn1 166.2(5) . . . . ?
O2W Zn1 N9 C35 -168.4(4) . . . . ?
O4 Zn1 N9 C35 7.9(4) . . . . ?
O1W Zn1 N9 C35 98.0(4) . . . . ?
O14 Zn1 N9 C35 -83.7(4) . . . . ?
O18 Zn1 N9 C35 57.0(13) 1_655 . . . ?
O2W Zn1 N9 C39 25.2(4) . . . . ?
O4 Zn1 N9 C39 -158.5(4) . . . . ?
O1W Zn1 N9 C39 -68.4(4) . . . . ?
O14 Zn1 N9 C39 109.9(4) . . . . ?
O18 Zn1 N9 C39 -109.4(11) 1_655 . . . ?
O5 C6 O4 Zn1 -12.0(8) . . . . ?
C5 C6 O4 Zn1 168.3(3) . . . . ?
O2W Zn1 O4 C6 -15(2) . . . . ?
O1W Zn1 O4 C6 139.0(5) . . . . ?
N9 Zn1 O4 C6 -134.4(5) . . . . ?
O14 Zn1 O4 C6 -37.7(5) . . . . ?
O18 Zn1 O4 C6 50.7(5) 1_655 . . . ?
O4 C6 O5 Zn3 -18.9(7) . . . . ?
C5 C6 O5 Zn3 160.9(3) . . . . ?
O13 Zn3 O5 C6 103.8(4) . . . . ?
O18 Zn3 O5 C6 -4.3(4) 1_655 . . . ?
N7 Zn3 O5 C6 -139.2(4) . . . . ?
C24 Zn3 O5 C6 -15.9(5) 1_655 . . . ?
O6 C9 O7 Zn2 -11.1(9) . . . 2_577 ?
C8 C9 O7 Zn2 168.7(4) . . . 2_577 ?
O9 C12 O8 Zn2 -59.3(11) . . . 2_677 ?
O9' C12 O8 Zn2 45.7(10) . . . 2_677 ?
C11 C12 O8 Zn2 169.2(6) . . . 2_677 ?
O14 C18 O13 Zn3 -7.6(6) . . . . ?
C17 C18 O13 Zn3 171.4(3) . . . . ?
O18 Zn3 O13 C18 52.4(4) 1_655 . . . ?
O5 Zn3 O13 C18 -55.3(4) . . . . ?
N7 Zn3 O13 C18 -157.1(3) . . . . ?
C24 Zn3 O13 C18 82.0(3) 1_655 . . . ?
O13 C18 O14 Zn1 -31.6(8) . . . . ?
C17 C18 O14 Zn1 149.4(4) . . . . ?
O2W Zn1 O14 C18 -78.6(5) . . . . ?
O4 Zn1 O14 C18 99.7(5) . . . . ?
O1W Zn1 O14 C18 -19(3) . . . . ?
N9 Zn1 O14 C18 -172.0(5) . . . . ?
O18 Zn1 O14 C18 12.2(5) 1_655 . . . ?
O16 C21 O15 Zn2 -5.0(9) . . . 2_568 ?
C20 C21 O15 Zn2 176.1(3) . . . 2_568 ?
O17 C24 O18 Zn3 4.1(5) . . . 1_455 ?
C23 C24 O18 Zn3 -176.5(4) . . . 1_455 ?
O17 C24 O18 Zn1 141.1(4) . . . 1_455 ?
C23 C24 O18 Zn1 -39.6(7) . . . 1_455 ?
Zn3 C24 O18 Zn1 136.9(5) 1_455 . . 1_455 ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        26.02
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.644
_refine_diff_density_min         -0.559
_refine_diff_density_rms         0.100

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

data_2
_database_code_depnum_ccdc_archive 'CCDC 733520'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C17 H22 N4 Na O12 Zn'
_chemical_formula_weight         562.75

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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/m

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

_cell_length_a                   21.545(5)
_cell_length_b                   13.381(2)
_cell_length_c                   8.679(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 112.89(3)
_cell_angle_gamma                90.00
_cell_volume                     2305.2(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Bolock
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.23
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1156
_exptl_absorpt_coefficient_mu    1.155
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_correction_T_min  0.6753
_exptl_absorpt_correction_T_max  0.7731
_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_method       '\w scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         3
_diffrn_standards_interval_count 97
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        none
_diffrn_reflns_number            2494
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_sigmaI/netI    0.0715
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.05
_diffrn_reflns_theta_max         24.99
_reflns_number_total             2107
_reflns_number_gt                1345
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker XSCANS'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  'SHELXTL (Bruker, 2001)'

_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^)+(0.0767P)^2^+4.9042P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2107
_refine_ls_number_parameters     226
_refine_ls_number_restraints     73
_refine_ls_R_factor_all          0.1046
_refine_ls_R_factor_gt           0.0601
_refine_ls_wR_factor_ref         0.1672
_refine_ls_wR_factor_gt          0.1416
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.020
_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 0.65031(6) 0.5000 0.68991(12) 0.0522(4) Uani 1 2 d S . .
C1 C 0.4880(3) 0.9087(5) 0.7477(10) 0.072(2) Uani 1 1 d . . .
C2 C 0.5790(4) 1.0000 0.7116(10) 0.0475(19) Uani 1 2 d S . .
C3 C 0.5792(3) 0.8163(4) 0.7113(7) 0.0535(15) Uani 1 1 d . . .
H3A H 0.6072 0.8251 0.6478 0.064 Uiso 1 1 calc R . .
H3B H 0.5447 0.7675 0.6533 0.064 Uiso 1 1 calc R . .
C4 C 0.6218(3) 0.7772(4) 0.8829(7) 0.0549(15) Uani 1 1 d . . .
H4A H 0.5955 0.7785 0.9515 0.066 Uiso 1 1 calc R . .
H4B H 0.6601 0.8214 0.9341 0.066 Uiso 1 1 calc R . .
C5 C 0.6476(3) 0.6716(4) 0.8817(8) 0.0559(15) Uani 1 1 d . . .
C6 C 0.4002(8) 1.0000 0.8443(13) 0.097(4) Uani 0.50 2 d SP . .
C6' C 0.4002(8) 1.0000 0.8443(13) 0.097(4) Uani 0.50 2 d SP . .
C7 C 0.3396(7) 1.0000 0.707(2) 0.048(4) Uani 0.50 2 d SPDU . .
C7' C 0.3681(13) 1.0000 0.668(3) 0.085(7) Uani 0.50 2 d SPU . .
C8 C 0.2997(12) 1.0000 0.794(3) 0.052(8) Uani 0.50 2 d SPDU . .
C8' C 0.2786(12) 1.0000 0.750(3) 0.041(6) Uani 0.50 2 d SPU . .
C9 C 0.5700(4) 0.5846(5) 0.3534(9) 0.079(2) Uani 1 1 d . . .
H9A H 0.5811 0.6448 0.4112 0.095 Uiso 1 1 calc R . .
C10 C 0.5359(4) 0.5866(5) 0.1825(8) 0.080(2) Uani 1 1 d . . .
H10A H 0.5249 0.6477 0.1275 0.096 Uiso 1 1 calc R . .
C11 C 0.5179(4) 0.5000 0.0922(10) 0.0472(19) Uani 1 2 d S . .
N1 N 0.5469(2) 0.9126(3) 0.7191(6) 0.0446(11) Uani 1 1 d . . .
N2 N 0.4675(6) 1.0000 0.8001(14) 0.023(3) Uani 0.50 2 d SPU . .
N2' N 0.4532(8) 1.0000 0.706(2) 0.059(4) Uani 0.50 2 d SPU . .
N3 N 0.5875(4) 0.5000 0.4383(9) 0.0572(19) Uani 1 2 d S . .
O1 O 0.6260(3) 0.6289(3) 0.7434(6) 0.0791(15) Uani 1 1 d . . .
O2 O 0.6991(7) 0.6453(13) 1.001(2) 0.082(5) Uani 0.50 1 d PU . .
O2' O 0.6740(8) 0.6267(13) 1.015(2) 0.073(4) Uani 0.50 1 d PU . .
O3 O 0.2328(5) 1.0000 0.6540(10) 0.092(2) Uani 1 2 d S . .
O4 O 0.2940(3) 1.0000 0.9205(10) 0.080(2) Uani 1 2 d S . .
O5 O 0.4695(7) 0.8318(10) 0.8021(13) 0.057(3) Uani 0.50 1 d PU . .
O5' O 0.4562(6) 0.8306(10) 0.7178(15) 0.061(3) Uani 0.50 1 d PU . .
O6 O 0.6323(3) 1.0000 0.6924(8) 0.0703(18) Uani 1 2 d S . .
Na1 Na 0.74998(17) 0.5000 1.1289(5) 0.0664(10) Uani 1 2 d S . .
O1W O 0.7311(15) 0.585(2) 1.350(4) 0.092(8) Uani 0.25 1 d PU . .
O1W' O 0.7160(12) 0.5401(16) 1.327(3) 0.079(7) Uani 0.25 1 d PU . .
O2W O 0.7464(10) 0.7232(18) 1.345(2) 0.442(13) Uani 1 1 d . . .
H2WA H 0.7426 0.7794 1.3864 0.531 Uiso 1 1 d R . .
H2WB H 0.7723 0.6787 1.4070 0.531 Uiso 1 1 d R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zn1 0.0792(8) 0.0294(5) 0.0565(6) 0.000 0.0356(5) 0.000
C1 0.047(4) 0.038(4) 0.138(7) -0.002(4) 0.043(4) 0.003(3)
C2 0.039(5) 0.052(5) 0.050(5) 0.000 0.015(4) 0.000
C3 0.055(4) 0.041(3) 0.060(4) -0.007(3) 0.017(3) 0.014(3)
C4 0.055(4) 0.040(3) 0.063(4) -0.011(3) 0.016(3) 0.010(3)
C5 0.064(4) 0.039(3) 0.064(4) -0.006(3) 0.024(4) -0.002(3)
C6 0.174(13) 0.060(7) 0.057(6) 0.000 0.045(8) 0.000
C6' 0.174(13) 0.060(7) 0.057(6) 0.000 0.045(8) 0.000
C7 0.023(7) 0.076(9) 0.058(8) 0.000 0.032(6) 0.000
C7' 0.092(11) 0.085(10) 0.074(10) 0.000 0.027(8) 0.000
C8 0.041(11) 0.045(9) 0.072(12) 0.000 0.025(8) 0.000
C8' 0.014(8) 0.046(9) 0.064(10) 0.000 0.017(7) 0.000
C9 0.129(7) 0.034(3) 0.070(4) -0.006(3) 0.033(4) 0.009(4)
C10 0.131(7) 0.041(4) 0.060(4) 0.003(3) 0.027(4) 0.018(4)
C11 0.053(5) 0.035(4) 0.059(5) 0.000 0.028(4) 0.000
N1 0.038(2) 0.032(2) 0.061(3) -0.003(2) 0.016(2) 0.004(2)
N2 0.023(6) 0.024(5) 0.021(5) 0.000 0.008(5) 0.000
N2' 0.052(8) 0.048(7) 0.080(9) 0.000 0.028(7) 0.000
N3 0.083(5) 0.034(4) 0.058(4) 0.000 0.032(4) 0.000
O1 0.114(4) 0.040(2) 0.074(3) -0.008(2) 0.026(3) 0.019(3)
O2 0.075(8) 0.059(7) 0.091(8) 0.004(6) 0.010(6) 0.019(6)
O2' 0.087(8) 0.064(7) 0.070(6) 0.013(5) 0.030(6) 0.033(6)
O3 0.094(6) 0.116(7) 0.082(5) 0.000 0.052(5) 0.000
O4 0.055(4) 0.083(5) 0.098(5) 0.000 0.024(4) 0.000
O5 0.058(6) 0.039(5) 0.070(6) 0.005(6) 0.022(6) -0.001(4)
O5' 0.059(6) 0.034(5) 0.088(7) -0.006(6) 0.025(6) -0.012(4)
O6 0.058(4) 0.073(4) 0.093(5) 0.000 0.044(4) 0.000
Na1 0.049(2) 0.057(2) 0.086(3) 0.000 0.0192(19) 0.000
O1W 0.097(12) 0.098(12) 0.087(11) -0.005(9) 0.041(8) 0.011(9)
O1W' 0.081(10) 0.083(11) 0.076(10) -0.006(8) 0.034(8) -0.002(8)
O2W 0.49(3) 0.52(3) 0.28(2) -0.09(2) 0.11(2) -0.18(3)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.912(4) . ?
Zn1 O1 1.912(4) 6_565 ?
Zn1 O3 1.921(8) 3_545 ?
Zn1 N3 2.074(7) . ?
Zn1 Na1 3.573(4) . ?
C1 O5' 1.221(14) . ?
C1 O5 1.260(14) . ?
C1 N1 1.385(7) . ?
C1 N2' 1.404(10) . ?
C1 N2 1.432(8) . ?
C2 O6 1.222(9) . ?
C2 N1 1.374(6) . ?
C2 N1 1.374(6) 6_575 ?
C3 N1 1.479(6) . ?
C3 C4 1.507(8) . ?
C4 C5 1.520(8) . ?
C5 O2' 1.228(16) . ?
C5 O2 1.238(17) . ?
C5 O1 1.244(7) . ?
C6 C7 1.39(2) . ?
C6 C7' 1.41(2) . ?
C6 N2 1.638(18) . ?
C6 N2' 1.95(2) . ?
C7 C7' 0.80(3) . ?
C7 C8 1.349(10) . ?
C7 C8' 1.50(3) . ?
C7' N2' 1.73(3) . ?
C8 O4 1.15(2) . ?
C8 O3 1.48(3) . ?
C8' O3 1.01(2) . ?
C8' O4 1.39(3) . ?
C9 N3 1.324(7) . ?
C9 C10 1.375(9) . ?
C10 C11 1.368(8) . ?
C11 C10 1.368(8) 6_565 ?
C11 C11 1.482(16) 5_665 ?
N2 N2' 0.751(16) . ?
N2 C1 1.432(8) 6_575 ?
N2' C1 1.404(10) 6_575 ?
N3 C9 1.324(7) 6_565 ?
O2 O2' 0.65(2) . ?
O2 Na1 2.296(17) . ?
O2' Na1 2.296(16) . ?
O3 Zn1 1.921(8) 3_455 ?
O4 Na1 2.346(9) 3_455 ?
O5 O5' 0.674(13) . ?
O6 Na1 2.404(7) 7_667 ?
Na1 O1W' 2.18(3) . ?
Na1 O1W' 2.18(3) 6_565 ?
Na1 O2' 2.296(16) 6_565 ?
Na1 O2 2.296(17) 6_565 ?
Na1 O4 2.346(9) 3_545 ?
Na1 O1W 2.40(3) . ?
Na1 O1W 2.40(3) 6_565 ?
Na1 O6 2.404(7) 7_667 ?
O1W O1W' 0.67(3) . ?
O1W O1W' 1.70(4) 6_565 ?
O1W' O1W' 1.07(4) 6_565 ?
O1W' O1W 1.70(4) 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
O1 Zn1 O1 128.9(3) . 6_565 ?
O1 Zn1 O3 113.45(17) . 3_545 ?
O1 Zn1 O3 113.45(17) 6_565 3_545 ?
O1 Zn1 N3 97.31(17) . . ?
O1 Zn1 N3 97.31(17) 6_565 . ?
O3 Zn1 N3 95.5(3) 3_545 . ?
O1 Zn1 Na1 81.31(14) . . ?
O1 Zn1 Na1 81.31(14) 6_565 . ?
O3 Zn1 Na1 87.9(3) 3_545 . ?
N3 Zn1 Na1 176.6(2) . . ?
O5' C1 O5 31.5(6) . . ?
O5' C1 N1 118.1(8) . . ?
O5 C1 N1 122.8(8) . . ?
O5' C1 N2' 119.4(9) . . ?
O5 C1 N2' 126.3(10) . . ?
N1 C1 N2' 110.8(8) . . ?
O5' C1 N2 125.5(9) . . ?
O5 C1 N2 113.4(9) . . ?
N1 C1 N2 116.2(6) . . ?
N2' C1 N2 30.7(7) . . ?
O6 C2 N1 121.6(3) . . ?
O6 C2 N1 121.6(3) . 6_575 ?
N1 C2 N1 116.8(7) . 6_575 ?
N1 C3 C4 112.0(5) . . ?
C3 C4 C5 113.5(5) . . ?
O2' C5 O2 30.5(10) . . ?
O2' C5 O1 123.1(10) . . ?
O2 C5 O1 123.6(10) . . ?
O2' C5 C4 119.0(9) . . ?
O2 C5 C4 118.0(10) . . ?
O1 C5 C4 115.6(6) . . ?
C7 C6 C7' 33.4(11) . . ?
C7 C6 N2 114.9(9) . . ?
C7' C6 N2 81.5(13) . . ?
C7 C6 N2' 92.9(9) . . ?
C7' C6 N2' 59.5(13) . . ?
N2 C6 N2' 22.0(6) . . ?
C7' C7 C8 171(3) . . ?
C7' C7 C6 75(2) . . ?
C8 C7 C6 96.2(17) . . ?
C7' C7 C8' 171(3) . . ?
C8 C7 C8' 17.8(15) . . ?
C6 C7 C8' 114.0(17) . . ?
C7 C7' C6 72(2) . . ?
C7 C7' N2' 148(3) . . ?
C6 C7' N2' 76.0(14) . . ?
O4 C8 C7 150(3) . . ?
O4 C8 O3 110.6(15) . . ?
C7 C8 O3 99.7(17) . . ?
O3 C8' O4 129.0(18) . . ?
O3 C8' C7 117(2) . . ?
O4 C8' C7 114(2) . . ?
N3 C9 C10 122.3(6) . . ?
C11 C10 C9 121.0(6) . . ?
C10 C11 C10 115.8(8) . 6_565 ?
C10 C11 C11 122.1(4) . 5_665 ?
C10 C11 C11 122.1(4) 6_565 5_665 ?
C2 N1 C1 123.6(5) . . ?
C2 N1 C3 119.0(5) . . ?
C1 N1 C3 117.2(5) . . ?
N2' N2 C1 72.6(9) . 6_575 ?
N2' N2 C1 72.6(9) . . ?
C1 N2 C1 117.1(9) 6_575 . ?
N2' N2 C6 103(2) . . ?
C1 N2 C6 119.0(5) 6_575 . ?
C1 N2 C6 119.0(5) . . ?
N2 N2' C1 76.7(11) . 6_575 ?
N2 N2' C1 76.7(11) . . ?
C1 N2' C1 120.9(13) 6_575 . ?
N2 N2' C7' 99(2) . . ?
C1 N2' C7' 117.9(7) 6_575 . ?
C1 N2' C7' 117.9(7) . . ?
N2 N2' C6 54.8(17) . . ?
C1 N2' C6 102.9(9) 6_575 . ?
C1 N2' C6 102.9(9) . . ?
C7' N2' C6 44.5(9) . . ?
C9 N3 C9 117.7(8) 6_565 . ?
C9 N3 Zn1 120.9(4) 6_565 . ?
C9 N3 Zn1 120.9(4) . . ?
C5 O1 Zn1 127.8(4) . . ?
O2' O2 C5 74(2) . . ?
O2' O2 Na1 82(3) . . ?
C5 O2 Na1 138.5(12) . . ?
O2 O2' C5 76(3) . . ?
O2 O2' Na1 82(3) . . ?
C5 O2' Na1 139.4(11) . . ?
C8' O3 C8 0.0(15) . . ?
C8' O3 Zn1 122.2(13) . 3_455 ?
C8 O3 Zn1 122.2(8) . 3_455 ?
C8 O4 C8' 18.3(14) . . ?
C8 O4 Na1 163.8(14) . 3_455 ?
C8' O4 Na1 145.4(10) . 3_455 ?
O5' O5 C1 71(2) . . ?
O5 O5' C1 77(2) . . ?
C2 O6 Na1 136.3(6) . 7_667 ?
O1W' Na1 O1W' 28.5(12) . 6_565 ?
O1W' Na1 O2' 96.9(7) . 6_565 ?
O1W' Na1 O2' 75.9(7) 6_565 6_565 ?
O1W' Na1 O2' 75.9(7) . . ?
O1W' Na1 O2' 96.9(7) 6_565 . ?
O2' Na1 O2' 95.2(9) 6_565 . ?
O1W' Na1 O2 110.3(8) . 6_565 ?
O1W' Na1 O2 86.0(7) 6_565 6_565 ?
O2' Na1 O2 16.2(5) 6_565 6_565 ?
O2' Na1 O2 106.9(4) . 6_565 ?
O1W' Na1 O2 86.0(7) . . ?
O1W' Na1 O2 110.3(8) 6_565 . ?
O2' Na1 O2 106.9(4) 6_565 . ?
O2' Na1 O2 16.2(5) . . ?
O2 Na1 O2 115.8(9) 6_565 . ?
O1W' Na1 O4 165.4(6) . 3_545 ?
O1W' Na1 O4 165.4(6) 6_565 3_545 ?
O2' Na1 O4 95.8(4) 6_565 3_545 ?
O2' Na1 O4 95.8(4) . 3_545 ?
O2 Na1 O4 83.5(5) 6_565 3_545 ?
O2 Na1 O4 83.5(5) . 3_545 ?
O1W' Na1 O1W 16.0(9) . . ?
O1W' Na1 O1W 43.2(9) 6_565 . ?
O2' Na1 O1W 112.3(9) 6_565 . ?
O2' Na1 O1W 71.5(8) . . ?
O2 Na1 O1W 126.2(9) 6_565 . ?
O2 Na1 O1W 77.9(8) . . ?
O4 Na1 O1W 149.7(8) 3_545 . ?
O1W' Na1 O1W 43.2(9) . 6_565 ?
O1W' Na1 O1W 16.0(9) 6_565 6_565 ?
O2' Na1 O1W 71.5(8) 6_565 6_565 ?
O2' Na1 O1W 112.3(9) . 6_565 ?
O2 Na1 O1W 77.9(8) 6_565 6_565 ?
O2 Na1 O1W 126.2(9) . 6_565 ?
O4 Na1 O1W 149.7(8) 3_545 6_565 ?
O1W Na1 O1W 56.4(14) . 6_565 ?
O1W' Na1 O6 94.9(7) . 7_667 ?
O1W' Na1 O6 94.9(7) 6_565 7_667 ?
O2' Na1 O6 132.4(4) 6_565 7_667 ?
O2' Na1 O6 132.4(4) . 7_667 ?
O2 Na1 O6 119.8(4) 6_565 7_667 ?
O2 Na1 O6 119.8(4) . 7_667 ?
O4 Na1 O6 81.7(2) 3_545 7_667 ?
O1W Na1 O6 87.1(7) . 7_667 ?
O1W Na1 O6 87.1(7) 6_565 7_667 ?
O1W' Na1 Zn1 126.4(6) . . ?
O1W' Na1 Zn1 126.4(7) 6_565 . ?
O2' Na1 Zn1 60.5(4) 6_565 . ?
O2' Na1 Zn1 60.5(4) . . ?
O2 Na1 Zn1 60.5(5) 6_565 . ?
O2 Na1 Zn1 60.5(5) . . ?
O4 Na1 Zn1 55.48(18) 3_545 . ?
O1W Na1 Zn1 129.5(7) . . ?
O1W Na1 Zn1 129.5(7) 6_565 . ?
O6 Na1 Zn1 137.2(2) 7_667 . ?
O1W' O1W O1W' 17(3) . 6_565 ?
O1W' O1W Na1 63(4) . . ?
O1W' O1W Na1 61.5(15) 6_565 . ?
O1W O1W' O1W' 153(4) . 6_565 ?
O1W O1W' O1W 142(5) . 6_565 ?
O1W' O1W' O1W 10.5(15) 6_565 6_565 ?
O1W O1W' Na1 101(5) . . ?
O1W' O1W' Na1 75.8(6) 6_565 . ?
O1W O1W' Na1 75.3(17) 6_565 . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.482
_refine_diff_density_min         -0.699
_refine_diff_density_rms         0.077
#End of Crystallographic Information File