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

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'ProfD Xiao-Jun Zhao'
_publ_contact_author_email       'XIAOJUN ZHAO15@YAHOO.COM.CN'

_publ_section_title              
;
Three Highly pH-dependent Zn-triazole-H3btc Complexes:
Competitive Equilibria between Deprotonation of Ligands and Crystal
Growth
;
loop_
_publ_author_name
'Xiao-Jun Zhao.'
'Stuart Batten'
'Zhong-Yi Liu.'
'Xiu-Guang Wang.'
'En-Cui Yang.'

# Attachment '2.cif'

data_70428c
_database_code_depnum_ccdc_archive 'CCDC 664694'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H14 N3 O14 Zn2.50'
_chemical_formula_weight         683.77

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   8.6815(7)
_cell_length_b                   13.0155(11)
_cell_length_c                   19.1370(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.9640(10)
_cell_angle_gamma                90.00
_cell_volume                     2157.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    7379
_cell_measurement_theta_min      2.65
_cell_measurement_theta_max      27.83

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            PALE-YELLOW
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.28
_exptl_crystal_density_meas      NONE
_exptl_crystal_density_diffrn    2.105
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1368
_exptl_absorpt_coefficient_mu    2.856
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.963
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      294(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  'APEX II CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11555
_diffrn_reflns_av_R_equivalents  0.0191
_diffrn_reflns_av_sigmaI/netI    0.0192
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.89
_diffrn_reflns_theta_max         25.01
_reflns_number_total             3813
_reflns_number_gt                3453
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0317P)²+1.4022P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3813
_refine_ls_number_parameters     360
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0241
_refine_ls_R_factor_gt           0.0209
_refine_ls_wR_factor_ref         0.0564
_refine_ls_wR_factor_gt          0.0553
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.35841(3) 0.42447(2) 0.051427(12) 0.01872(8) Uani 1 1 d . . .
Zn2 Zn 0.5000 0.5000 0.5000 0.02127(10) Uani 1 2 d S . .
Zn3 Zn -0.02103(3) 0.20834(2) 0.064364(12) 0.01852(8) Uani 1 1 d . . .
O1 O 0.34762(17) 0.43710(13) 0.15860(8) 0.0259(4) Uani 1 1 d . . .
O2 O 0.12649(18) 0.44443(13) 0.09725(8) 0.0266(4) Uani 1 1 d . . .
O3 O -0.35670(18) 0.44527(17) 0.20329(8) 0.0366(5) Uani 1 1 d . . .
H3 H -0.4510 0.4415 0.2030 0.055 Uiso 1 1 calc R . .
O4 O -0.37867(19) 0.46635(16) 0.31667(9) 0.0371(4) Uani 1 1 d . . .
O5 O 0.31937(17) 0.46550(13) 0.42852(8) 0.0250(4) Uani 1 1 d . . .
O6 O 0.13410(17) 0.57563(12) 0.45252(8) 0.0236(3) Uani 1 1 d . . .
O7 O 0.28008(18) 0.28969(12) 0.01348(8) 0.0233(3) Uani 1 1 d . . .
O8 O 0.05996(17) 0.22268(13) -0.03045(8) 0.0252(4) Uani 1 1 d . . .
O9 O -0.06752(17) 0.28810(13) -0.29553(8) 0.0257(4) Uani 1 1 d . . .
O10 O 0.13544(17) 0.29669(12) -0.35854(8) 0.0224(3) Uani 1 1 d . . .
O11 O 0.65127(19) 0.30364(17) -0.25975(9) 0.0403(5) Uani 1 1 d . . .
H11 H 0.7448 0.2974 -0.2620 0.060 Uiso 1 1 calc R . .
O12 O 0.7124(2) 0.2897(2) -0.14637(10) 0.0651(8) Uani 1 1 d . . .
O13 O 0.5737(2) 0.60932(13) 0.42466(9) 0.0331(4) Uani 1 1 d . . .
H13A H 0.5949 0.5754 0.3886 0.050 Uiso 1 1 d R . .
H13B H 0.6353 0.6575 0.4377 0.050 Uiso 1 1 d R . .
O14 O 0.62256(18) 0.38315(13) 0.45650(8) 0.0291(4) Uani 1 1 d . . .
H14A H 0.6256 0.3806 0.4122 0.044 Uiso 1 1 d R . .
H14B H 0.7086 0.3850 0.4806 0.044 Uiso 1 1 d R . .
N1 N -0.3148(2) 0.44796(14) 0.00558(9) 0.0209(4) Uani 1 1 d . . .
N2 N -0.4136(2) 0.39446(14) 0.04541(9) 0.0200(4) Uani 1 1 d . . .
N3 N -0.1898(2) 0.31270(14) 0.05032(9) 0.0203(4) Uani 1 1 d . . .
C1 C 0.2003(2) 0.44593(17) 0.15521(11) 0.0191(4) Uani 1 1 d . . .
C2 C 0.1169(2) 0.45653(16) 0.22062(11) 0.0179(4) Uani 1 1 d . . .
C3 C -0.0437(2) 0.45284(17) 0.21452(11) 0.0191(4) Uani 1 1 d . . .
H3A H -0.0955 0.4452 0.1707 0.023 Uiso 1 1 calc R . .
C4 C -0.1267(2) 0.46053(17) 0.27384(11) 0.0182(4) Uani 1 1 d . . .
C5 C -0.2986(2) 0.45730(17) 0.26762(11) 0.0208(5) Uani 1 1 d . . .
C6 C -0.0500(2) 0.47666(16) 0.33880(11) 0.0177(4) Uani 1 1 d . . .
H6 H -0.1057 0.4831 0.3784 0.021 Uiso 1 1 calc R . .
C7 C 0.1102(2) 0.48323(16) 0.34479(11) 0.0174(4) Uani 1 1 d . . .
C8 C 0.1939(2) 0.46980(16) 0.28601(11) 0.0184(4) Uani 1 1 d . . .
H8 H 0.3013 0.4697 0.2905 0.022 Uiso 1 1 calc R . .
C9 C 0.1942(2) 0.50951(16) 0.41330(11) 0.0181(4) Uani 1 1 d . . .
C10 C 0.1879(2) 0.26438(16) -0.03794(11) 0.0178(4) Uani 1 1 d . . .
C11 C 0.2364(2) 0.28057(16) -0.11066(11) 0.0178(4) Uani 1 1 d . . .
C12 C 0.1312(2) 0.28180(16) -0.16859(11) 0.0185(4) Uani 1 1 d . . .
H12 H 0.0259 0.2774 -0.1628 0.022 Uiso 1 1 calc R . .
C13 C 0.1840(2) 0.28961(16) -0.23573(11) 0.0174(4) Uani 1 1 d . . .
C14 C 0.0737(2) 0.29143(16) -0.29961(11) 0.0175(4) Uani 1 1 d . . .
C15 C 0.3416(2) 0.29301(17) -0.24406(11) 0.0196(5) Uani 1 1 d . . .
H15 H 0.3767 0.2951 -0.2888 0.023 Uiso 1 1 calc R . .
C16 C 0.4469(2) 0.29330(17) -0.18616(11) 0.0199(5) Uani 1 1 d . . .
C17 C 0.6168(3) 0.29515(19) -0.19407(12) 0.0251(5) Uani 1 1 d . . .
C18 C 0.3947(2) 0.28830(17) -0.11940(11) 0.0211(5) Uani 1 1 d . . .
H18 H 0.4648 0.2901 -0.0804 0.025 Uiso 1 1 calc R . .
C19 C -0.3347(2) 0.31496(18) 0.07107(12) 0.0221(5) Uani 1 1 d . . .
H19 H -0.3746 0.2659 0.1002 0.027 Uiso 1 1 calc R . .
C20 C -0.1846(2) 0.39608(18) 0.00973(12) 0.0249(5) Uani 1 1 d . . .
H20 H -0.0980 0.4153 -0.0131 0.030 Uiso 1 1 calc R . .


_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 O7 1.9997(15) . ?
Zn1 N1 2.0083(18) 3_565 ?
Zn1 N2 2.0287(17) 1_655 ?
Zn1 O1 2.0661(15) . ?
Zn1 O2 2.2659(16) . ?
Zn1 C1 2.507(2) . ?
Zn2 O5 2.0579(15) 3_666 ?
Zn2 O5 2.0579(15) . ?
Zn2 O14 2.0641(16) . ?
Zn2 O14 2.0641(16) 3_666 ?
Zn2 O13 2.1541(17) . ?
Zn2 O13 2.1541(17) 3_666 ?
Zn3 O10 1.9363(15) 4_566 ?
Zn3 O8 1.9995(15) . ?
Zn3 O6 2.0019(16) 2_545 ?
Zn3 N3 2.0027(18) . ?
O1 C1 1.281(3) . ?
O2 C1 1.242(3) . ?
O3 C5 1.307(3) . ?
O3 H3 0.8200 . ?
O4 C5 1.212(3) . ?
O5 C9 1.245(3) . ?
O6 C9 1.277(3) . ?
O6 Zn3 2.0019(16) 2 ?
O7 C10 1.268(3) . ?
O8 C10 1.253(3) . ?
O9 C14 1.235(3) . ?
O10 C14 1.283(3) . ?
O10 Zn3 1.9363(15) 4_565 ?
O11 C17 1.317(3) . ?
O11 H11 0.8200 . ?
O12 C17 1.193(3) . ?
O13 H13A 0.8499 . ?
O13 H13B 0.8500 . ?
O14 H14A 0.8501 . ?
O14 H14B 0.8501 . ?
N1 C20 1.314(3) . ?
N1 N2 1.376(2) . ?
N1 Zn1 2.0083(18) 3_565 ?
N2 C19 1.317(3) . ?
N2 Zn1 2.0287(17) 1_455 ?
N3 C20 1.337(3) . ?
N3 C19 1.345(3) . ?
C1 C2 1.496(3) . ?
C2 C8 1.388(3) . ?
C2 C3 1.391(3) . ?
C3 C4 1.390(3) . ?
C3 H3A 0.9300 . ?
C4 C6 1.385(3) . ?
C4 C5 1.490(3) . ?
C6 C7 1.390(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.392(3) . ?
C7 C9 1.495(3) . ?
C8 H8 0.9300 . ?
C10 C11 1.497(3) . ?
C11 C12 1.387(3) . ?
C11 C18 1.399(3) . ?
C12 C13 1.398(3) . ?
C12 H12 0.9300 . ?
C13 C15 1.388(3) . ?
C13 C14 1.500(3) . ?
C15 C16 1.387(3) . ?
C15 H15 0.9300 . ?
C16 C18 1.387(3) . ?
C16 C17 1.493(3) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7 Zn1 N1 118.78(7) . 3_565 ?
O7 Zn1 N2 96.84(7) . 1_655 ?
N1 Zn1 N2 106.05(7) 3_565 1_655 ?
O7 Zn1 O1 113.12(6) . . ?
N1 Zn1 O1 116.98(7) 3_565 . ?
N2 Zn1 O1 100.55(7) 1_655 . ?
O7 Zn1 O2 87.26(6) . . ?
N1 Zn1 O2 88.64(7) 3_565 . ?
N2 Zn1 O2 160.16(6) 1_655 . ?
O1 Zn1 O2 60.28(6) . . ?
O7 Zn1 C1 101.21(7) . . ?
N1 Zn1 C1 104.20(7) 3_565 . ?
N2 Zn1 C1 131.01(7) 1_655 . ?
O1 Zn1 C1 30.65(6) . . ?
O2 Zn1 C1 29.63(6) . . ?
O5 Zn2 O5 180.0 3_666 . ?
O5 Zn2 O14 92.20(6) 3_666 . ?
O5 Zn2 O14 87.80(6) . . ?
O5 Zn2 O14 87.80(6) 3_666 3_666 ?
O5 Zn2 O14 92.20(6) . 3_666 ?
O14 Zn2 O14 180.00(8) . 3_666 ?
O5 Zn2 O13 93.03(7) 3_666 . ?
O5 Zn2 O13 86.97(7) . . ?
O14 Zn2 O13 91.81(7) . . ?
O14 Zn2 O13 88.19(7) 3_666 . ?
O5 Zn2 O13 86.97(7) 3_666 3_666 ?
O5 Zn2 O13 93.03(7) . 3_666 ?
O14 Zn2 O13 88.19(7) . 3_666 ?
O14 Zn2 O13 91.81(7) 3_666 3_666 ?
O13 Zn2 O13 180.00(7) . 3_666 ?
O10 Zn3 O8 114.99(6) 4_566 . ?
O10 Zn3 O6 113.84(6) 4_566 2_545 ?
O8 Zn3 O6 97.66(6) . 2_545 ?
O10 Zn3 N3 126.41(7) 4_566 . ?
O8 Zn3 N3 96.59(7) . . ?
O6 Zn3 N3 102.56(7) 2_545 . ?
C1 O1 Zn1 94.04(12) . . ?
C1 O2 Zn1 85.97(12) . . ?
C5 O3 H3 109.5 . . ?
C9 O5 Zn2 131.90(14) . . ?
C9 O6 Zn3 134.62(14) . 2 ?
C10 O7 Zn1 133.64(14) . . ?
C10 O8 Zn3 120.94(14) . . ?
C14 O10 Zn3 110.75(13) . 4_565 ?
C17 O11 H11 109.5 . . ?
Zn2 O13 H13A 106.9 . . ?
Zn2 O13 H13B 120.0 . . ?
H13A O13 H13B 117.1 . . ?
Zn2 O14 H14A 118.9 . . ?
Zn2 O14 H14B 102.6 . . ?
H14A O14 H14B 117.0 . . ?
C20 N1 N2 105.84(18) . . ?
C20 N1 Zn1 125.92(15) . 3_565 ?
N2 N1 Zn1 128.18(13) . 3_565 ?
C19 N2 N1 106.04(17) . . ?
C19 N2 Zn1 127.91(15) . 1_455 ?
N1 N2 Zn1 125.61(14) . 1_455 ?
C20 N3 C19 102.94(18) . . ?
C20 N3 Zn3 125.07(15) . . ?
C19 N3 Zn3 131.73(15) . . ?
O2 C1 O1 119.70(19) . . ?
O2 C1 C2 119.91(19) . . ?
O1 C1 C2 120.38(19) . . ?
O2 C1 Zn1 64.39(11) . . ?
O1 C1 Zn1 55.31(10) . . ?
C2 C1 Zn1 175.59(16) . . ?
C8 C2 C3 119.84(19) . . ?
C8 C2 C1 122.32(19) . . ?
C3 C2 C1 117.85(19) . . ?
C4 C3 C2 120.12(19) . . ?
C4 C3 H3A 119.9 . . ?
C2 C3 H3A 119.9 . . ?
C6 C4 C3 120.01(19) . . ?
C6 C4 C5 119.52(19) . . ?
C3 C4 C5 120.39(19) . . ?
O4 C5 O3 122.4(2) . . ?
O4 C5 C4 124.1(2) . . ?
O3 C5 C4 113.46(18) . . ?
C4 C6 C7 119.95(19) . . ?
C4 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C6 C7 C8 120.08(19) . . ?
C6 C7 C9 120.74(18) . . ?
C8 C7 C9 119.12(19) . . ?
C2 C8 C7 119.85(19) . . ?
C2 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
O5 C9 O6 123.92(19) . . ?
O5 C9 C7 117.71(19) . . ?
O6 C9 C7 118.36(18) . . ?
O8 C10 O7 122.72(19) . . ?
O8 C10 C11 118.44(19) . . ?
O7 C10 C11 118.78(19) . . ?
C12 C11 C18 120.11(19) . . ?
C12 C11 C10 122.16(19) . . ?
C18 C11 C10 117.61(19) . . ?
C11 C12 C13 119.72(19) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C15 C13 C12 119.75(19) . . ?
C15 C13 C14 118.97(19) . . ?
C12 C13 C14 121.26(19) . . ?
O9 C14 O10 122.29(19) . . ?
O9 C14 C13 121.91(19) . . ?
O10 C14 C13 115.80(18) . . ?
C16 C15 C13 120.59(19) . . ?
C16 C15 H15 119.7 . . ?
C13 C15 H15 119.7 . . ?
C18 C16 C15 119.7(2) . . ?
C18 C16 C17 118.9(2) . . ?
C15 C16 C17 121.37(19) . . ?
O12 C17 O11 122.9(2) . . ?
O12 C17 C16 124.2(2) . . ?
O11 C17 C16 112.94(19) . . ?
C16 C18 C11 120.0(2) . . ?
C16 C18 H18 120.0 . . ?
C11 C18 H18 120.0 . . ?
N2 C19 N3 112.32(19) . . ?
N2 C19 H19 123.8 . . ?
N3 C19 H19 123.8 . . ?
N1 C20 N3 112.86(19) . . ?
N1 C20 H20 123.6 . . ?
N3 C20 H20 123.6 . . ?

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
O7 Zn1 O1 C1 -72.20(14) . . . . ?
N1 Zn1 O1 C1 71.38(14) 3_565 . . . ?
N2 Zn1 O1 C1 -174.39(13) 1_655 . . . ?
O2 Zn1 O1 C1 0.13(12) . . . . ?
O7 Zn1 O2 C1 118.55(13) . . . . ?
N1 Zn1 O2 C1 -122.55(14) 3_565 . . . ?
N2 Zn1 O2 C1 15.9(3) 1_655 . . . ?
O1 Zn1 O2 C1 -0.13(12) . . . . ?
O5 Zn2 O5 C9 43(100) 3_666 . . . ?
O14 Zn2 O5 C9 -171.8(2) . . . . ?
O14 Zn2 O5 C9 8.2(2) 3_666 . . . ?
O13 Zn2 O5 C9 -79.9(2) . . . . ?
O13 Zn2 O5 C9 100.1(2) 3_666 . . . ?
N1 Zn1 O7 C10 -10.3(2) 3_565 . . . ?
N2 Zn1 O7 C10 -122.85(19) 1_655 . . . ?
O1 Zn1 O7 C10 132.57(18) . . . . ?
O2 Zn1 O7 C10 76.64(19) . . . . ?
C1 Zn1 O7 C10 102.92(19) . . . . ?
O10 Zn3 O8 C10 -26.45(19) 4_566 . . . ?
O6 Zn3 O8 C10 -147.29(16) 2_545 . . . ?
N3 Zn3 O8 C10 109.03(17) . . . . ?
C20 N1 N2 C19 0.6(2) . . . . ?
Zn1 N1 N2 C19 178.10(15) 3_565 . . . ?
C20 N1 N2 Zn1 -172.23(15) . . . 1_455 ?
Zn1 N1 N2 Zn1 5.3(3) 3_565 . . 1_455 ?
O10 Zn3 N3 C20 96.87(19) 4_566 . . . ?
O8 Zn3 N3 C20 -30.98(19) . . . . ?
O6 Zn3 N3 C20 -130.38(18) 2_545 . . . ?
O10 Zn3 N3 C19 -90.2(2) 4_566 . . . ?
O8 Zn3 N3 C19 142.0(2) . . . . ?
O6 Zn3 N3 C19 42.6(2) 2_545 . . . ?
Zn1 O2 C1 O1 0.2(2) . . . . ?
Zn1 O2 C1 C2 -178.92(19) . . . . ?
Zn1 O1 C1 O2 -0.2(2) . . . . ?
Zn1 O1 C1 C2 178.90(17) . . . . ?
O7 Zn1 C1 O2 -63.44(13) . . . . ?
N1 Zn1 C1 O2 60.37(14) 3_565 . . . ?
N2 Zn1 C1 O2 -172.91(12) 1_655 . . . ?
O1 Zn1 C1 O2 179.8(2) . . . . ?
O7 Zn1 C1 O1 116.79(13) . . . . ?
N1 Zn1 C1 O1 -119.41(13) 3_565 . . . ?
N2 Zn1 C1 O1 7.31(17) 1_655 . . . ?
O2 Zn1 C1 O1 -179.8(2) . . . . ?
O7 Zn1 C1 C2 104(2) . . . . ?
N1 Zn1 C1 C2 -132(2) 3_565 . . . ?
N2 Zn1 C1 C2 -5(2) 1_655 . . . ?
O1 Zn1 C1 C2 -12(2) . . . . ?
O2 Zn1 C1 C2 168(2) . . . . ?
O2 C1 C2 C8 -172.9(2) . . . . ?
O1 C1 C2 C8 8.0(3) . . . . ?
Zn1 C1 C2 C8 20(2) . . . . ?
O2 C1 C2 C3 7.1(3) . . . . ?
O1 C1 C2 C3 -172.1(2) . . . . ?
Zn1 C1 C2 C3 -160.2(19) . . . . ?
C8 C2 C3 C4 -1.2(3) . . . . ?
C1 C2 C3 C4 178.89(19) . . . . ?
C2 C3 C4 C6 3.0(3) . . . . ?
C2 C3 C4 C5 179.6(2) . . . . ?
C6 C4 C5 O4 -1.3(3) . . . . ?
C3 C4 C5 O4 -177.9(2) . . . . ?
C6 C4 C5 O3 177.7(2) . . . . ?
C3 C4 C5 O3 1.1(3) . . . . ?
C3 C4 C6 C7 -1.2(3) . . . . ?
C5 C4 C6 C7 -177.9(2) . . . . ?
C4 C6 C7 C8 -2.4(3) . . . . ?
C4 C6 C7 C9 174.74(19) . . . . ?
C3 C2 C8 C7 -2.4(3) . . . . ?
C1 C2 C8 C7 177.5(2) . . . . ?
C6 C7 C8 C2 4.2(3) . . . . ?
C9 C7 C8 C2 -172.97(19) . . . . ?
Zn2 O5 C9 O6 -18.2(3) . . . . ?
Zn2 O5 C9 C7 161.62(14) . . . . ?
Zn3 O6 C9 O5 140.09(18) 2 . . . ?
Zn3 O6 C9 C7 -39.7(3) 2 . . . ?
C6 C7 C9 O5 142.7(2) . . . . ?
C8 C7 C9 O5 -40.1(3) . . . . ?
C6 C7 C9 O6 -37.5(3) . . . . ?
C8 C7 C9 O6 139.7(2) . . . . ?
Zn3 O8 C10 O7 7.7(3) . . . . ?
Zn3 O8 C10 C11 -175.10(14) . . . . ?
Zn1 O7 C10 O8 -114.0(2) . . . . ?
Zn1 O7 C10 C11 68.9(3) . . . . ?
O8 C10 C11 C12 20.5(3) . . . . ?
O7 C10 C11 C12 -162.2(2) . . . . ?
O8 C10 C11 C18 -155.6(2) . . . . ?
O7 C10 C11 C18 21.7(3) . . . . ?
C18 C11 C12 C13 0.7(3) . . . . ?
C10 C11 C12 C13 -175.27(19) . . . . ?
C11 C12 C13 C15 1.9(3) . . . . ?
C11 C12 C13 C14 -179.85(19) . . . . ?
Zn3 O10 C14 O9 -2.8(3) 4_565 . . . ?
Zn3 O10 C14 C13 177.24(14) 4_565 . . . ?
C15 C13 C14 O9 179.7(2) . . . . ?
C12 C13 C14 O9 1.4(3) . . . . ?
C15 C13 C14 O10 -0.4(3) . . . . ?
C12 C13 C14 O10 -178.63(19) . . . . ?
C12 C13 C15 C16 -2.9(3) . . . . ?
C14 C13 C15 C16 178.85(19) . . . . ?
C13 C15 C16 C18 1.2(3) . . . . ?
C13 C15 C16 C17 179.0(2) . . . . ?
C18 C16 C17 O12 2.2(4) . . . . ?
C15 C16 C17 O12 -175.7(3) . . . . ?
C18 C16 C17 O11 -177.7(2) . . . . ?
C15 C16 C17 O11 4.5(3) . . . . ?
C15 C16 C18 C11 1.5(3) . . . . ?
C17 C16 C18 C11 -176.4(2) . . . . ?
C12 C11 C18 C16 -2.4(3) . . . . ?
C10 C11 C18 C16 173.7(2) . . . . ?
N1 N2 C19 N3 -0.2(3) . . . . ?
Zn1 N2 C19 N3 172.41(15) 1_455 . . . ?
C20 N3 C19 N2 -0.3(3) . . . . ?
Zn3 N3 C19 N2 -174.38(15) . . . . ?
N2 N1 C20 N3 -0.8(3) . . . . ?
Zn1 N1 C20 N3 -178.40(15) 3_565 . . . ?
C19 N3 C20 N1 0.7(3) . . . . ?
Zn3 N3 C20 N1 175.32(15) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.319
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.071

# Attachment '1.cif'

data_70515c
_database_code_depnum_ccdc_archive 'CCDC 664695'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C13 H13 N6 O9 Zn2.50'
_chemical_formula_weight         560.72

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           Orthorhombic
_symmetry_space_group_name_H-M   Fdd2

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

_cell_length_a                   24.4776(17)
_cell_length_b                   34.405(2)
_cell_length_c                   9.8623(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     8305.6(9)
_cell_formula_units_Z            16
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    8558
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      27.76

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_exptl_crystal_density_meas      NONE
_exptl_crystal_density_diffrn    1.851
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4640
_exptl_absorpt_coefficient_mu    2.938
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.388
_exptl_absorpt_correction_T_max  0.466
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      294(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  'APEX II CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11041
_diffrn_reflns_av_R_equivalents  0.0168
_diffrn_reflns_av_sigmaI/netI    0.0229
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.04
_diffrn_reflns_theta_max         25.01
_reflns_number_total             3638
_reflns_number_gt                3495
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0559P)²+16.8619P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.022(13)
_refine_ls_number_reflns         3638
_refine_ls_number_parameters     312
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0227
_refine_ls_R_factor_gt           0.0218
_refine_ls_wR_factor_ref         0.0735
_refine_ls_wR_factor_gt          0.0731
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.005
_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 0.5000 0.0000 0.47973(7) 0.01705(12) Uani 1 2 d S . .
Zn2 Zn 0.409641(14) 0.083985(10) 0.98124(4) 0.01980(11) Uani 1 1 d . . .
Zn3 Zn 0.551102(13) 0.097273(10) 0.48490(5) 0.01876(11) Uani 1 1 d . . .
O1 O 0.58418(9) 0.01558(7) 0.4829(4) 0.0302(5) Uani 1 1 d . . .
O2 O 0.62492(10) 0.07306(7) 0.4629(3) 0.0233(6) Uani 1 1 d . . .
O3 O 0.83155(10) 0.07041(8) 0.4623(3) 0.0321(7) Uani 1 1 d . . .
O4 O 0.87161(10) 0.01301(8) 0.4720(4) 0.0352(6) Uani 1 1 d . . .
O5 O 0.76679(10) -0.09312(7) 0.2321(4) 0.0374(7) Uani 1 1 d . . .
O6 O 0.67958(11) -0.09936(7) 0.2858(3) 0.0304(6) Uani 1 1 d . . .
O7 O 0.41144(12) 0.14203(7) 0.9822(4) 0.0388(6) Uani 1 1 d . . .
H7A H 0.4001 0.1576 0.9213 0.058 Uiso 1 1 d R . .
H7B H 0.4015 0.1466 1.0633 0.058 Uiso 1 1 d R . .
N1 N 0.50690(14) 0.07914(9) 0.3249(3) 0.0217(7) Uani 1 1 d . . .
N2 N 0.48714(14) 0.04163(9) 0.3232(3) 0.0230(7) Uani 1 1 d . . .
N3 N 0.45259(14) 0.07337(10) 0.1468(3) 0.0230(7) Uani 1 1 d . . .
N4 N 0.50831(13) 0.07660(10) 0.6414(3) 0.0222(7) Uani 1 1 d . . .
N5 N 0.48259(13) 0.04122(9) 0.6322(3) 0.0224(7) Uani 1 1 d . . .
N6 N 0.45045(14) 0.07183(11) 0.8119(3) 0.0254(7) Uani 1 1 d . . .
C1 C 0.62500(13) 0.03600(10) 0.4615(4) 0.0196(7) Uani 1 1 d . . .
C2 C 0.67810(15) 0.01591(10) 0.4315(4) 0.0224(8) Uani 1 1 d . . .
C3 C 0.72773(14) 0.03406(10) 0.4542(4) 0.0236(8) Uani 1 1 d . . .
H3 H 0.7286 0.0592 0.4885 0.028 Uiso 1 1 calc R . .
C4 C 0.77606(15) 0.01481(11) 0.4257(4) 0.0252(8) Uani 1 1 d . . .
C5 C 0.83026(14) 0.03329(11) 0.4557(4) 0.0255(9) Uani 1 1 d . . .
C6 C 0.77470(15) -0.02187(11) 0.3696(4) 0.0267(8) Uani 1 1 d . . .
H6 H 0.8072 -0.0345 0.3489 0.032 Uiso 1 1 calc R . .
C7 C 0.72483(14) -0.04022(11) 0.3436(4) 0.0239(8) Uani 1 1 d . . .
C8 C 0.72481(16) -0.07983(10) 0.2827(4) 0.0241(8) Uani 1 1 d . . .
C9 C 0.67666(15) -0.02149(11) 0.3793(4) 0.0246(8) Uani 1 1 d . . .
H9 H 0.6433 -0.0341 0.3681 0.030 Uiso 1 1 calc R . .
C10 C 0.45536(15) 0.03943(11) 0.2159(4) 0.0228(8) Uani 1 1 d . . .
H10 H 0.4368 0.0170 0.1903 0.027 Uiso 1 1 calc R . .
C11 C 0.48547(17) 0.09678(11) 0.2187(5) 0.0267(9) Uani 1 1 d . . .
H11 H 0.4924 0.1226 0.1961 0.032 Uiso 1 1 calc R . .
C12 C 0.44894(15) 0.03963(11) 0.7345(5) 0.0260(7) Uani 1 1 d . . .
H12 H 0.4263 0.0185 0.7522 0.031 Uiso 1 1 calc R . .
C13 C 0.48786(16) 0.09376(12) 0.7492(5) 0.0257(9) Uani 1 1 d . . .
H13 H 0.4982 0.1184 0.7786 0.031 Uiso 1 1 calc R . .
O8 O 0.3895(4) 0.1079(3) 0.5098(10) 0.032(2) Uani 0.35 1 d P A 1
O8" O 0.3792(4) 0.1274(4) 0.5361(13) 0.050(3) Uani 0.35 1 d P B 2
O8' O 0.5671(3) 0.1288(2) 0.9678(10) 0.0261(19) Uani 0.30 1 d P C 3
O10 O 0.6062(7) 0.0716(4) 0.0196(15) 0.065(4) Uani 0.40 1 d PU D 1
O10' O 0.6196(10) 0.0636(8) 0.055(3) 0.058(7) Uani 0.25 1 d PU E 2
O10" O 0.6040(6) 0.0576(4) 0.0916(14) 0.049(3) Uani 0.35 1 d PU F 4


_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 N5 2.110(3) 2_655 ?
Zn1 N5 2.110(3) . ?
Zn1 N2 2.129(3) 2_655 ?
Zn1 N2 2.129(3) . ?
Zn1 O1 2.129(2) 2_655 ?
Zn1 O1 2.129(2) . ?
Zn2 N3 1.976(3) 1_556 ?
Zn2 O3 1.977(2) 9_455 ?
Zn2 N6 1.991(3) . ?
Zn2 O7 1.997(3) . ?
Zn3 O6 1.962(3) 4_655 ?
Zn3 N4 1.997(3) . ?
Zn3 O2 2.001(2) . ?
Zn3 N1 2.013(3) . ?
O1 C1 1.239(4) . ?
O2 C1 1.275(4) . ?
O3 C5 1.279(5) . ?
O3 Zn2 1.977(2) 9_554 ?
O4 C5 1.240(4) . ?
O5 C8 1.231(5) . ?
O6 C8 1.295(5) . ?
O6 Zn3 1.962(3) 8_644 ?
O7 H7A 0.8510 . ?
O7 H7B 0.8504 . ?
N1 C11 1.319(6) . ?
N1 N2 1.378(4) . ?
N2 C10 1.316(5) . ?
N3 C11 1.341(5) . ?
N3 C10 1.354(5) . ?
N3 Zn2 1.976(3) 1_554 ?
N4 C13 1.315(5) . ?
N4 N5 1.373(4) . ?
N5 C12 1.304(6) . ?
N6 C13 1.338(5) . ?
N6 C12 1.346(5) . ?
C1 C2 1.502(5) . ?
C2 C3 1.384(5) . ?
C2 C9 1.387(5) . ?
C3 C4 1.385(5) . ?
C3 H3 0.9300 . ?
C4 C6 1.378(6) . ?
C4 C5 1.500(5) . ?
C6 C7 1.398(5) . ?
C6 H6 0.9300 . ?
C7 C9 1.389(5) . ?
C7 C8 1.489(5) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N5 Zn1 N5 89.13(18) 2_655 . ?
N5 Zn1 N2 91.98(11) 2_655 2_655 ?
N5 Zn1 N2 176.82(14) . 2_655 ?
N5 Zn1 N2 176.82(14) 2_655 . ?
N5 Zn1 N2 91.98(11) . . ?
N2 Zn1 N2 87.08(18) 2_655 . ?
N5 Zn1 O1 90.91(12) 2_655 2_655 ?
N5 Zn1 O1 87.91(12) . 2_655 ?
N2 Zn1 O1 89.09(13) 2_655 2_655 ?
N2 Zn1 O1 92.11(12) . 2_655 ?
N5 Zn1 O1 87.91(12) 2_655 . ?
N5 Zn1 O1 90.91(12) . . ?
N2 Zn1 O1 92.11(12) 2_655 . ?
N2 Zn1 O1 89.09(13) . . ?
O1 Zn1 O1 178.3(2) 2_655 . ?
N3 Zn2 O3 123.28(14) 1_556 9_455 ?
N3 Zn2 N6 112.81(12) 1_556 . ?
O3 Zn2 N6 110.89(14) 9_455 . ?
N3 Zn2 O7 99.74(15) 1_556 . ?
O3 Zn2 O7 104.95(12) 9_455 . ?
N6 Zn2 O7 101.71(15) . . ?
O6 Zn3 N4 105.19(13) 4_655 . ?
O6 Zn3 O2 101.52(11) 4_655 . ?
N4 Zn3 O2 114.14(13) . . ?
O6 Zn3 N1 128.36(13) 4_655 . ?
N4 Zn3 N1 102.34(11) . . ?
O2 Zn3 N1 105.75(13) . . ?
C1 O1 Zn1 157.0(3) . . ?
C1 O2 Zn3 114.8(2) . . ?
C5 O3 Zn2 105.3(2) . 9_554 ?
C8 O6 Zn3 105.9(2) . 8_644 ?
Zn2 O7 H7A 128.2 . . ?
Zn2 O7 H7B 100.5 . . ?
H7A O7 H7B 117.0 . . ?
C11 N1 N2 106.4(3) . . ?
C11 N1 Zn3 133.9(3) . . ?
N2 N1 Zn3 119.2(2) . . ?
C10 N2 N1 105.7(3) . . ?
C10 N2 Zn1 129.2(3) . . ?
N1 N2 Zn1 124.7(2) . . ?
C11 N3 C10 102.8(3) . . ?
C11 N3 Zn2 130.1(3) . 1_554 ?
C10 N3 Zn2 127.0(3) . 1_554 ?
C13 N4 N5 106.1(3) . . ?
C13 N4 Zn3 131.7(3) . . ?
N5 N4 Zn3 120.3(2) . . ?
C12 N5 N4 106.0(3) . . ?
C12 N5 Zn1 130.6(3) . . ?
N4 N5 Zn1 123.4(2) . . ?
C13 N6 C12 102.8(3) . . ?
C13 N6 Zn2 127.8(3) . . ?
C12 N6 Zn2 129.4(3) . . ?
O1 C1 O2 124.3(3) . . ?
O1 C1 C2 118.1(3) . . ?
O2 C1 C2 117.6(3) . . ?
C3 C2 C9 120.1(3) . . ?
C3 C2 C1 121.4(3) . . ?
C9 C2 C1 118.6(3) . . ?
C2 C3 C4 120.1(3) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C6 C4 C3 119.9(3) . . ?
C6 C4 C5 119.2(3) . . ?
C3 C4 C5 120.8(3) . . ?
O4 C5 O3 122.3(3) . . ?
O4 C5 C4 120.6(3) . . ?
O3 C5 C4 117.1(3) . . ?
C4 C6 C7 120.5(3) . . ?
C4 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
C9 C7 C6 119.0(3) . . ?
C9 C7 C8 121.8(3) . . ?
C6 C7 C8 119.2(3) . . ?
O5 C8 O6 122.0(3) . . ?
O5 C8 C7 120.2(3) . . ?
O6 C8 C7 117.7(3) . . ?
C2 C9 C7 120.2(3) . . ?
C2 C9 H9 119.9 . . ?
C7 C9 H9 119.9 . . ?
N2 C10 N3 112.6(3) . . ?
N2 C10 H10 123.7 . . ?
N3 C10 H10 123.7 . . ?
N1 C11 N3 112.4(3) . . ?
N1 C11 H11 123.8 . . ?
N3 C11 H11 123.8 . . ?
N5 C12 N6 112.8(3) . . ?
N5 C12 H12 123.6 . . ?
N6 C12 H12 123.6 . . ?
N4 C13 N6 112.4(3) . . ?
N4 C13 H13 123.8 . . ?
N6 C13 H13 123.8 . . ?

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
N5 Zn1 O1 C1 -162.6(8) 2_655 . . . ?
N5 Zn1 O1 C1 -73.5(8) . . . . ?
N2 Zn1 O1 C1 105.5(8) 2_655 . . . ?
N2 Zn1 O1 C1 18.5(8) . . . . ?
O1 Zn1 O1 C1 -118.0(8) 2_655 . . . ?
O6 Zn3 O2 C1 163.9(3) 4_655 . . . ?
N4 Zn3 O2 C1 51.3(3) . . . . ?
N1 Zn3 O2 C1 -60.4(3) . . . . ?
O6 Zn3 N1 C11 5.7(5) 4_655 . . . ?
N4 Zn3 N1 C11 126.7(4) . . . . ?
O2 Zn3 N1 C11 -113.5(4) . . . . ?
O6 Zn3 N1 N2 -165.0(2) 4_655 . . . ?
N4 Zn3 N1 N2 -44.0(3) . . . . ?
O2 Zn3 N1 N2 75.8(3) . . . . ?
C11 N1 N2 C10 0.2(4) . . . . ?
Zn3 N1 N2 C10 173.2(3) . . . . ?
C11 N1 N2 Zn1 -173.3(3) . . . . ?
Zn3 N1 N2 Zn1 -0.2(4) . . . . ?
N5 Zn1 N2 C10 122(2) 2_655 . . . ?
N5 Zn1 N2 C10 -127.4(4) . . . . ?
N2 Zn1 N2 C10 49.5(3) 2_655 . . . ?
O1 Zn1 N2 C10 -39.4(4) 2_655 . . . ?
O1 Zn1 N2 C10 141.7(4) . . . . ?
N5 Zn1 N2 N1 -66(3) 2_655 . . . ?
N5 Zn1 N2 N1 44.5(3) . . . . ?
N2 Zn1 N2 N1 -138.6(4) 2_655 . . . ?
O1 Zn1 N2 N1 132.4(3) 2_655 . . . ?
O1 Zn1 N2 N1 -46.4(3) . . . . ?
O6 Zn3 N4 C13 10.1(4) 4_655 . . . ?
O2 Zn3 N4 C13 120.5(4) . . . . ?
N1 Zn3 N4 C13 -125.7(4) . . . . ?
O6 Zn3 N4 N5 172.0(3) 4_655 . . . ?
O2 Zn3 N4 N5 -77.6(3) . . . . ?
N1 Zn3 N4 N5 36.1(3) . . . . ?
C13 N4 N5 C12 -0.2(4) . . . . ?
Zn3 N4 N5 C12 -166.2(3) . . . . ?
C13 N4 N5 Zn1 -178.7(3) . . . . ?
Zn3 N4 N5 Zn1 15.3(4) . . . . ?
N5 Zn1 N5 C12 -54.4(3) 2_655 . . . ?
N2 Zn1 N5 C12 56(3) 2_655 . . . ?
N2 Zn1 N5 C12 128.6(4) . . . . ?
O1 Zn1 N5 C12 36.6(4) 2_655 . . . ?
O1 Zn1 N5 C12 -142.3(4) . . . . ?
N5 Zn1 N5 N4 123.8(3) 2_655 . . . ?
N2 Zn1 N5 N4 -126(2) 2_655 . . . ?
N2 Zn1 N5 N4 -53.2(3) . . . . ?
O1 Zn1 N5 N4 -145.3(3) 2_655 . . . ?
O1 Zn1 N5 N4 35.9(3) . . . . ?
N3 Zn2 N6 C13 -80.9(4) 1_556 . . . ?
O3 Zn2 N6 C13 136.2(4) 9_455 . . . ?
O7 Zn2 N6 C13 25.1(4) . . . . ?
N3 Zn2 N6 C12 96.8(4) 1_556 . . . ?
O3 Zn2 N6 C12 -46.1(4) 9_455 . . . ?
O7 Zn2 N6 C12 -157.2(4) . . . . ?
Zn1 O1 C1 O2 33.9(11) . . . . ?
Zn1 O1 C1 C2 -145.9(6) . . . . ?
Zn3 O2 C1 O1 -5.8(6) . . . . ?
Zn3 O2 C1 C2 174.1(3) . . . . ?
O1 C1 C2 C3 -156.5(4) . . . . ?
O2 C1 C2 C3 23.6(6) . . . . ?
O1 C1 C2 C9 24.0(6) . . . . ?
O2 C1 C2 C9 -155.9(4) . . . . ?
C9 C2 C3 C4 -0.5(6) . . . . ?
C1 C2 C3 C4 179.9(3) . . . . ?
C2 C3 C4 C6 2.6(6) . . . . ?
C2 C3 C4 C5 -177.1(4) . . . . ?
Zn2 O3 C5 O4 5.9(5) 9_554 . . . ?
Zn2 O3 C5 C4 -173.5(3) 9_554 . . . ?
C6 C4 C5 O4 -22.9(6) . . . . ?
C3 C4 C5 O4 156.8(4) . . . . ?
C6 C4 C5 O3 156.6(4) . . . . ?
C3 C4 C5 O3 -23.7(6) . . . . ?
C3 C4 C6 C7 -1.3(6) . . . . ?
C5 C4 C6 C7 178.4(4) . . . . ?
C4 C6 C7 C9 -2.2(6) . . . . ?
C4 C6 C7 C8 179.9(4) . . . . ?
Zn3 O6 C8 O5 11.8(5) 8_644 . . . ?
Zn3 O6 C8 C7 -167.9(3) 8_644 . . . ?
C9 C7 C8 O5 168.2(4) . . . . ?
C6 C7 C8 O5 -13.9(6) . . . . ?
C9 C7 C8 O6 -12.1(6) . . . . ?
C6 C7 C8 O6 165.8(4) . . . . ?
C3 C2 C9 C7 -3.0(6) . . . . ?
C1 C2 C9 C7 176.6(4) . . . . ?
C6 C7 C9 C2 4.3(6) . . . . ?
C8 C7 C9 C2 -177.8(4) . . . . ?
N1 N2 C10 N3 -0.4(5) . . . . ?
Zn1 N2 C10 N3 172.6(3) . . . . ?
C11 N3 C10 N2 0.5(5) . . . . ?
Zn2 N3 C10 N2 -179.3(3) 1_554 . . . ?
N2 N1 C11 N3 0.2(5) . . . . ?
Zn3 N1 C11 N3 -171.4(3) . . . . ?
C10 N3 C11 N1 -0.4(5) . . . . ?
Zn2 N3 C11 N1 179.4(3) 1_554 . . . ?
N4 N5 C12 N6 0.1(5) . . . . ?
Zn1 N5 C12 N6 178.5(3) . . . . ?
C13 N6 C12 N5 0.1(5) . . . . ?
Zn2 N6 C12 N5 -178.1(3) . . . . ?
N5 N4 C13 N6 0.3(5) . . . . ?
Zn3 N4 C13 N6 164.0(3) . . . . ?
C12 N6 C13 N4 -0.2(5) . . . . ?
Zn2 N6 C13 N4 178.0(3) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.707
_refine_diff_density_min         -0.295
_refine_diff_density_rms         0.092


# Attachment '3.cif'

data_70614a
_database_code_depnum_ccdc_archive 'CCDC 664697'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H26 N6 O18 Zn2'
_chemical_formula_weight         793.23

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                   7.6066(11)
_cell_length_b                   9.9680(13)
_cell_length_c                   11.0456(15)
_cell_angle_alpha                80.207(2)
_cell_angle_beta                 72.592(2)
_cell_angle_gamma                69.377(2)
_cell_volume                     745.97(18)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3585
_cell_measurement_theta_min      0.00
_cell_measurement_theta_max      0.00

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      NONE
_exptl_crystal_density_diffrn    1.766
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             404
_exptl_absorpt_coefficient_mu    1.701
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.742120
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            3823
_diffrn_reflns_av_R_equivalents  0.0548
_diffrn_reflns_av_sigmaI/netI    0.0402
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.19
_diffrn_reflns_theta_max         25.01
_reflns_number_total             2598
_reflns_number_gt                2419
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0622P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2598
_refine_ls_number_parameters     218
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0300
_refine_ls_wR_factor_ref         0.0845
_refine_ls_wR_factor_gt          0.0835
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.38963(3) 1.01824(2) 0.34679(2) 0.02705(13) Uani 1 1 d . . .
O1 O 0.4685(2) 0.84836(15) 0.46510(14) 0.0328(4) Uani 1 1 d . . .
O2 O 0.6449(2) 0.75513(17) 0.28343(15) 0.0414(4) Uani 1 1 d . . .
O3 O 0.4243(3) 0.51389(16) 0.85207(15) 0.0422(4) Uani 1 1 d . . .
H3 H 0.3705 0.4831 0.9216 0.063 Uiso 1 1 calc R . .
O4 O 0.6424(3) 0.29687(16) 0.85701(15) 0.0387(4) Uani 1 1 d . . .
O5 O 1.1528(2) 0.13797(15) 0.45970(14) 0.0322(3) Uani 1 1 d . . .
O6 O 1.1630(2) 0.27864(17) 0.28387(16) 0.0391(4) Uani 1 1 d . . .
O7 O 0.3066(2) 0.97590(17) 0.20490(17) 0.0394(4) Uani 1 1 d . . .
H7A H 0.1917 1.0288 0.2036 0.059 Uiso 1 1 d R . .
H7B H 0.3436 0.8914 0.1810 0.059 Uiso 1 1 d R . .
N1 N 0.9251(3) 1.0804(2) 0.1838(2) 0.0412(5) Uani 1 1 d . . .
N2 N 0.8297(3) 1.1480(2) 0.09387(18) 0.0363(4) Uani 1 1 d . . .
H2' H 0.8796 1.1863 0.0219 0.044 Uiso 1 1 calc R . .
N3 N 0.6204(2) 1.07844(18) 0.24631(16) 0.0265(4) Uani 1 1 d . . .
C1 C 0.7939(3) 1.0399(3) 0.2734(2) 0.0363(5) Uani 1 1 d . . .
H1 H 0.8176 0.9892 0.3489 0.044 Uiso 1 1 calc R . .
C2 C 0.6492(3) 1.1467(2) 0.1329(2) 0.0320(5) Uani 1 1 d . . .
H2 H 0.5559 1.1877 0.0872 0.038 Uiso 1 1 calc R . .
C3 C 0.5920(3) 0.7447(2) 0.4012(2) 0.0248(4) Uani 1 1 d . . .
C4 C 0.6721(3) 0.6036(2) 0.47193(19) 0.0222(4) Uani 1 1 d . . .
C5 C 0.5906(3) 0.5779(2) 0.60000(19) 0.0226(4) Uani 1 1 d . . .
H5 H 0.4855 0.6489 0.6443 0.027 Uiso 1 1 calc R . .
C6 C 0.6665(3) 0.4452(2) 0.66251(19) 0.0242(4) Uani 1 1 d . . .
C7 C 0.5788(3) 0.4107(2) 0.7985(2) 0.0274(4) Uani 1 1 d . . .
C8 C 0.8259(3) 0.3405(2) 0.5965(2) 0.0246(4) Uani 1 1 d . . .
H8 H 0.8777 0.2528 0.6387 0.029 Uiso 1 1 calc R . .
C9 C 0.9088(3) 0.3657(2) 0.46786(18) 0.0223(4) Uani 1 1 d . . .
C10 C 1.0856(3) 0.2550(2) 0.3972(2) 0.0245(4) Uani 1 1 d . . .
C11 C 0.8289(3) 0.4970(2) 0.40592(19) 0.0227(4) Uani 1 1 d . . .
H11 H 0.8810 0.5138 0.3194 0.027 Uiso 1 1 calc R . .
O8 O 0.7982(3) 0.5643(2) 0.93293(18) 0.0572(5) Uani 1 1 d . . .
H8A H 0.7914 0.6122 0.8621 0.086 Uiso 1 1 d R . .
H8B H 0.8787 0.4796 0.9306 0.086 Uiso 1 1 d R . .
O9 O 0.0657(3) 0.2941(2) 0.92919(19) 0.0554(5) Uani 1 1 d . . .
H9A H 0.1519 0.2638 0.8616 0.083 Uiso 1 1 d R . .
H9B H 0.1041 0.3115 0.9879 0.083 Uiso 1 1 d R . .


_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 O5 1.9679(14) 1_465 ?
Zn1 O1 1.9838(14) . ?
Zn1 N3 2.0055(17) . ?
Zn1 O7 2.0094(17) . ?
O1 C3 1.271(2) . ?
O2 C3 1.239(3) . ?
O3 C7 1.314(3) . ?
O3 H3 0.8200 . ?
O4 C7 1.221(3) . ?
O5 C10 1.271(3) . ?
O5 Zn1 1.9679(14) 1_645 ?
O6 C10 1.235(3) . ?
O7 H7A 0.8500 . ?
O7 H7B 0.8502 . ?
N1 C1 1.302(3) . ?
N1 N2 1.351(3) . ?
N2 C2 1.315(3) . ?
N2 H2' 0.8600 . ?
N3 C2 1.315(3) . ?
N3 C1 1.349(3) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C3 C4 1.506(3) . ?
C4 C5 1.384(3) . ?
C4 C11 1.390(3) . ?
C5 C6 1.396(3) . ?
C5 H5 0.9300 . ?
C6 C8 1.389(3) . ?
C6 C7 1.486(3) . ?
C8 C9 1.390(3) . ?
C8 H8 0.9300 . ?
C9 C11 1.391(3) . ?
C9 C10 1.501(3) . ?
C11 H11 0.9300 . ?
O8 H8A 0.8500 . ?
O8 H8B 0.8501 . ?
O9 H9A 0.8500 . ?
O9 H9B 0.8501 . ?

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
O5 Zn1 O1 100.62(6) 1_465 . ?
O5 Zn1 N3 125.96(7) 1_465 . ?
O1 Zn1 N3 110.51(6) . . ?
O5 Zn1 O7 106.41(7) 1_465 . ?
O1 Zn1 O7 113.58(6) . . ?
N3 Zn1 O7 100.14(7) . . ?
C3 O1 Zn1 109.14(13) . . ?
C7 O3 H3 109.5 . . ?
C10 O5 Zn1 108.32(12) . 1_645 ?
Zn1 O7 H7A 111.9 . . ?
Zn1 O7 H7B 121.8 . . ?
H7A O7 H7B 117.0 . . ?
C1 N1 N2 103.22(18) . . ?
C2 N2 N1 109.81(18) . . ?
C2 N2 H2' 125.1 . . ?
N1 N2 H2' 125.1 . . ?
C2 N3 C1 103.66(18) . . ?
C2 N3 Zn1 129.07(14) . . ?
C1 N3 Zn1 126.72(15) . . ?
N1 C1 N3 113.6(2) . . ?
N1 C1 H1 123.2 . . ?
N3 C1 H1 123.2 . . ?
N2 C2 N3 109.75(19) . . ?
N2 C2 H2 125.1 . . ?
N3 C2 H2 125.1 . . ?
O2 C3 O1 122.30(19) . . ?
O2 C3 C4 119.29(17) . . ?
O1 C3 C4 118.39(18) . . ?
C5 C4 C11 119.90(18) . . ?
C5 C4 C3 121.21(16) . . ?
C11 C4 C3 118.88(17) . . ?
C4 C5 C6 119.85(18) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C8 C6 C5 119.88(19) . . ?
C8 C6 C7 118.39(18) . . ?
C5 C6 C7 121.72(18) . . ?
O4 C7 O3 122.1(2) . . ?
O4 C7 C6 123.70(19) . . ?
O3 C7 C6 114.25(18) . . ?
C6 C8 C9 120.55(18) . . ?
C6 C8 H8 119.7 . . ?
C9 C8 H8 119.7 . . ?
C8 C9 C11 119.03(17) . . ?
C8 C9 C10 120.75(17) . . ?
C11 C9 C10 120.19(17) . . ?
O6 C10 O5 121.95(18) . . ?
O6 C10 C9 120.96(18) . . ?
O5 C10 C9 117.08(17) . . ?
C4 C11 C9 120.77(18) . . ?
C4 C11 H11 119.6 . . ?
C9 C11 H11 119.6 . . ?
H8A O8 H8B 117.1 . . ?
H9A O9 H9B 117.0 . . ?

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
O5 Zn1 O1 C3 164.26(14) 1_465 . . . ?
N3 Zn1 O1 C3 -60.65(15) . . . . ?
O7 Zn1 O1 C3 50.97(15) . . . . ?
C1 N1 N2 C2 0.6(3) . . . . ?
O5 Zn1 N3 C2 -85.8(2) 1_465 . . . ?
O1 Zn1 N3 C2 153.28(18) . . . . ?
O7 Zn1 N3 C2 33.22(19) . . . . ?
O5 Zn1 N3 C1 104.20(18) 1_465 . . . ?
O1 Zn1 N3 C1 -16.8(2) . . . . ?
O7 Zn1 N3 C1 -136.83(18) . . . . ?
N2 N1 C1 N3 -0.4(3) . . . . ?
C2 N3 C1 N1 0.0(3) . . . . ?
Zn1 N3 C1 N1 172.04(16) . . . . ?
N1 N2 C2 N3 -0.7(3) . . . . ?
C1 N3 C2 N2 0.4(2) . . . . ?
Zn1 N3 C2 N2 -171.37(14) . . . . ?
Zn1 O1 C3 O2 -1.4(3) . . . . ?
Zn1 O1 C3 C4 -179.79(13) . . . . ?
O2 C3 C4 C5 -167.2(2) . . . . ?
O1 C3 C4 C5 11.2(3) . . . . ?
O2 C3 C4 C11 11.7(3) . . . . ?
O1 C3 C4 C11 -169.84(18) . . . . ?
C11 C4 C5 C6 0.2(3) . . . . ?
C3 C4 C5 C6 179.13(17) . . . . ?
C4 C5 C6 C8 1.2(3) . . . . ?
C4 C5 C6 C7 -177.48(18) . . . . ?
C8 C6 C7 O4 2.3(3) . . . . ?
C5 C6 C7 O4 -178.94(19) . . . . ?
C8 C6 C7 O3 -177.51(19) . . . . ?
C5 C6 C7 O3 1.2(3) . . . . ?
C5 C6 C8 C9 -1.1(3) . . . . ?
C7 C6 C8 C9 177.65(18) . . . . ?
C6 C8 C9 C11 -0.4(3) . . . . ?
C6 C8 C9 C10 177.66(18) . . . . ?
Zn1 O5 C10 O6 1.8(2) 1_645 . . . ?
Zn1 O5 C10 C9 -177.24(13) 1_645 . . . ?
C8 C9 C10 O6 -177.9(2) . . . . ?
C11 C9 C10 O6 0.2(3) . . . . ?
C8 C9 C10 O5 1.1(3) . . . . ?
C11 C9 C10 O5 179.17(17) . . . . ?
C5 C4 C11 C9 -1.7(3) . . . . ?
C3 C4 C11 C9 179.29(16) . . . . ?
C8 C9 C11 C4 1.9(3) . . . . ?
C10 C9 C11 C4 -176.25(17) . . . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.367
_refine_diff_density_min         -0.535
_refine_diff_density_rms         0.083


