# 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        'Shi-Yao Yang'
_publ_contact_author_email       SYYANG@XMU.EDU.CN

_publ_section_title              
;
Control of the topologies and packing modes of three
2D coordination polymers through variation of the solvent ratio of a
binary solvent mixture
;
loop_
_publ_author_name
'Shi-Yao Yang.'
'Stuart Batten'
'Rong-Bin Huang.'
'Fang-Kuo Wang.'
;
Lan-Sun Zheng
;

data_669582
_database_code_depnum_ccdc_archive 'CCDC 669582'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H13 N O5 Zn'
_chemical_formula_sum            'C12 H13 N O5 Zn'
_chemical_formula_weight         316.60

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   C2/c
_symmetry_space_group_name_Hall  -C2yc

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

_cell_length_a                   18.2323(8)
_cell_length_b                   10.8209(5)
_cell_length_c                   13.0970(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.552(1)
_cell_angle_gamma                90.00
_cell_volume                     2578.9(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    6608
_cell_measurement_theta_min      2.2384
_cell_measurement_theta_max      28.3822

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1296
_exptl_absorpt_coefficient_mu    1.920
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5876
_exptl_absorpt_correction_T_max  0.7238
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      297(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX area-detector diffractometer'
_diffrn_measurement_method       'φ and ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        none
_diffrn_reflns_number            14421
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_sigmaI/netI    0.0222
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.19
_diffrn_reflns_theta_max         28.53
_reflns_number_total             3082
_reflns_number_gt                2671
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2001)'
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-II (Johnson, 1976)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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)+(0.0494P)²+0.7651P] 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         3082
_refine_ls_number_parameters     177
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0292
_refine_ls_wR_factor_ref         0.0837
_refine_ls_wR_factor_gt          0.0814
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.078
_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 0.044785(10) 0.754788(14) 0.158577(14) 0.02294(9) Uani 1 1 d . . .
O1 O 0.01854(8) 0.57271(11) 0.17072(10) 0.0372(3) Uani 1 1 d . . .
O2 O 0.04356(7) -0.06475(11) 0.19377(11) 0.0396(3) Uani 1 1 d . . .
O3 O 0.12322(8) 0.72771(12) 0.27551(11) 0.0387(3) Uani 1 1 d . . .
O4 O 0.05872(7) 0.77859(13) 0.40867(11) 0.0388(3) Uani 1 1 d . . .
O5 O 0.10874(9) 0.76354(11) 0.04233(12) 0.0390(3) Uani 1 1 d . . .
C1 C 0.0000 0.5197(2) 0.2500 0.0291(5) Uani 1 2 d S . .
C2 C 0.0000 0.3816(2) 0.2500 0.0292(5) Uani 1 2 d S . .
C3 C 0.01732(10) 0.31669(15) 0.16311(13) 0.0318(4) Uani 1 1 d . . .
H3A H 0.0291 0.3593 0.1047 0.038 Uiso 1 1 calc R . .
C4 C 0.01709(10) 0.18911(15) 0.16338(14) 0.0315(4) Uani 1 1 d . . .
H4A H 0.0285 0.1461 0.1050 0.038 Uiso 1 1 calc R . .
C5 C 0.0000 0.1251(2) 0.2500 0.0292(5) Uani 1 2 d S . .
C6 C 0.0000 -0.0130(2) 0.2500 0.0310(5) Uani 1 2 d S . .
C7 C 0.11704(11) 0.75363(13) 0.36792(15) 0.0308(4) Uani 1 1 d . . .
C8 C 0.18624(10) 0.75362(13) 0.43598(15) 0.0296(4) Uani 1 1 d . . .
C9 C 0.24863(9) 0.69402(18) 0.40554(13) 0.0349(4) Uani 1 1 d . . .
H9A H 0.2479 0.6562 0.3417 0.042 Uiso 1 1 calc R . .
C10 C 0.31156(9) 0.69031(18) 0.46894(13) 0.0366(4) Uani 1 1 d . . .
H10A H 0.3530 0.6498 0.4478 0.044 Uiso 1 1 calc R . .
C11 C 0.13677(10) 0.6902(2) -0.01651(14) 0.0394(4) Uani 1 1 d . . .
C12 C 0.13053(13) 0.5537(2) -0.00058(19) 0.0567(6) Uani 1 1 d . . .
H12A H 0.1136 0.5380 0.0661 0.085 Uiso 1 1 calc R . .
H12B H 0.1778 0.5160 -0.0060 0.085 Uiso 1 1 calc R . .
H12C H 0.0963 0.5197 -0.0516 0.085 Uiso 1 1 calc R . .
C13 C 0.20600(16) 0.6522(3) -0.1678(2) 0.0836(9) Uani 1 1 d . . .
H13A H 0.2081 0.5688 -0.1428 0.125 Uiso 1 1 calc R . .
H13B H 0.2548 0.6807 -0.1783 0.125 Uiso 1 1 calc R . .
H13C H 0.1770 0.6548 -0.2315 0.125 Uiso 1 1 calc R . .
C14 C 0.17730(14) 0.8637(2) -0.1112(2) 0.0680(7) Uani 1 1 d . . .
H14A H 0.1634 0.9073 -0.0515 0.102 Uiso 1 1 calc R . .
H14B H 0.1447 0.8858 -0.1686 0.102 Uiso 1 1 calc R . .
H14C H 0.2268 0.8852 -0.1251 0.102 Uiso 1 1 calc R . .
N1 N 0.17275(12) 0.73152(18) -0.09337(16) 0.0511(5) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O5 1.9765(15) . ?
Zn1 O2 2.0069(12) 1_565 ?
Zn1 O1 2.0360(12) . ?
Zn1 O4 2.0487(13) 2 ?
Zn1 O3 2.0506(13) . ?
Zn1 Zn1 2.9810(4) 2 ?
O1 C1 1.2510(16) . ?
O2 C6 1.2485(17) . ?
O2 Zn1 2.0069(12) 1_545 ?
O3 C7 1.254(3) . ?
O4 C7 1.248(2) . ?
O4 Zn1 2.0487(13) 2 ?
O5 C11 1.238(2) . ?
C1 O1 1.2509(16) 2 ?
C1 C2 1.495(3) . ?
C2 C3 1.390(2) 2 ?
C2 C3 1.390(2) . ?
C3 C4 1.381(3) . ?
C3 H3A 0.9300 . ?
C4 C5 1.381(2) . ?
C4 H4A 0.9300 . ?
C5 C4 1.381(2) 2 ?
C5 C6 1.495(3) . ?
C6 O2 1.2485(17) 2 ?
C7 C8 1.499(3) . ?
C8 C10 1.384(3) 7_566 ?
C8 C9 1.387(3) . ?
C9 C10 1.375(2) . ?
C9 H9A 0.9300 . ?
C10 C8 1.384(3) 7_566 ?
C10 H10A 0.9300 . ?
C11 N1 1.314(3) . ?
C11 C12 1.497(3) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 N1 1.459(3) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 N1 1.452(3) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?

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 O2 98.38(5) . 1_565 ?
O5 Zn1 O1 105.02(5) . . ?
O2 Zn1 O1 156.59(7) 1_565 . ?
O5 Zn1 O4 103.56(6) . 2 ?
O2 Zn1 O4 87.33(5) 1_565 2 ?
O1 Zn1 O4 86.59(5) . 2 ?
O5 Zn1 O3 99.48(6) . . ?
O2 Zn1 O3 89.12(5) 1_565 . ?
O1 Zn1 O3 87.69(5) . . ?
O4 Zn1 O3 156.95(7) 2 . ?
O5 Zn1 Zn1 175.95(4) . 2 ?
O2 Zn1 Zn1 78.52(4) 1_565 2 ?
O1 Zn1 Zn1 78.12(4) . 2 ?
O4 Zn1 Zn1 79.02(4) 2 2 ?
O3 Zn1 Zn1 77.96(4) . 2 ?
C1 O1 Zn1 125.82(12) . . ?
C6 O2 Zn1 126.03(13) . 1_545 ?
C7 O3 Zn1 126.05(13) . . ?
C7 O4 Zn1 125.12(13) . 2 ?
C11 O5 Zn1 137.28(13) . . ?
O1 C1 O1 125.4(2) 2 . ?
O1 C1 C2 117.28(11) 2 . ?
O1 C1 C2 117.28(11) . . ?
C3 C2 C3 119.3(2) 2 . ?
C3 C2 C1 120.34(10) 2 . ?
C3 C2 C1 120.34(10) . . ?
C4 C3 C2 120.14(15) . . ?
C4 C3 H3A 119.9 . . ?
C2 C3 H3A 119.9 . . ?
C3 C4 C5 120.29(15) . . ?
C3 C4 H4A 119.9 . . ?
C5 C4 H4A 119.9 . . ?
C4 C5 C4 119.8(2) 2 . ?
C4 C5 C6 120.10(11) 2 . ?
C4 C5 C6 120.10(11) . . ?
O2 C6 O2 126.7(2) 2 . ?
O2 C6 C5 116.63(11) 2 . ?
O2 C6 C5 116.63(11) . . ?
O4 C7 O3 126.21(18) . . ?
O4 C7 C8 116.97(18) . . ?
O3 C7 C8 116.82(18) . . ?
C10 C8 C9 118.94(17) 7_566 . ?
C10 C8 C7 120.77(17) 7_566 . ?
C9 C8 C7 120.26(16) . . ?
C10 C9 C8 120.56(16) . . ?
C10 C9 H9A 119.7 . . ?
C8 C9 H9A 119.7 . . ?
C9 C10 C8 120.50(17) . 7_566 ?
C9 C10 H10A 119.8 . . ?
C8 C10 H10A 119.8 7_566 . ?
O5 C11 N1 120.3(2) . . ?
O5 C11 C12 120.50(18) . . ?
N1 C11 C12 119.23(19) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 H13A 109.5 . . ?
N1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N1 C14 H14A 109.5 . . ?
N1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 N1 C14 119.6(2) . . ?
C11 N1 C13 124.1(2) . . ?
C14 N1 C13 116.2(2) . . ?

_diffrn_measured_fraction_theta_max 0.940
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.419
_refine_diff_density_min         -0.355
_refine_diff_density_rms         0.085

#========END

data_669583
_database_code_depnum_ccdc_archive 'CCDC 669583'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H30 N2 O14 Zn3'
_chemical_formula_sum            'C32 H30 N2 O14 Zn3'
_chemical_formula_weight         862.69

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   C2/c
_symmetry_space_group_name_Hall  -C2yc

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

_cell_length_a                   23.2531(11)
_cell_length_b                   10.6100(5)
_cell_length_c                   15.9768(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 111.641(1)
_cell_angle_gamma                90.00
_cell_volume                     3663.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    6066
_cell_measurement_theta_min      2.3453
_cell_measurement_theta_max      28.0602

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.24
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1752
_exptl_absorpt_coefficient_mu    2.015
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4995
_exptl_absorpt_correction_T_max  0.6434
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX area-detector diffractometer'
_diffrn_measurement_method       'φ and ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        none
_diffrn_reflns_number            15360
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_sigmaI/netI    0.0286
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.86
_diffrn_reflns_theta_max         28.08
_reflns_number_total             4331
_reflns_number_gt                3698
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2001)'
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-II (Johnson, 1976)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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)+(0.0631P)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         4331
_refine_ls_number_parameters     235
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0344
_refine_ls_wR_factor_ref         0.0972
_refine_ls_wR_factor_gt          0.0940
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_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 0.407056(11) 0.84109(2) 0.062456(16) 0.02970(10) Uani 1 1 d . . .
Zn2 Zn 0.2500 0.7500 0.0000 0.02542(10) Uani 1 2 d S . .
O1 O 0.41464(9) 0.72269(18) 0.15926(13) 0.0508(5) Uani 1 1 d . . .
O2 O 0.31656(8) 0.77000(15) 0.12947(11) 0.0414(4) Uani 1 1 d . . .
O3 O 0.31063(8) 0.35084(15) 0.45720(13) 0.0450(4) Uani 1 1 d . . .
O4 O 0.39615(8) 0.25789(16) 0.45593(12) 0.0439(4) Uani 1 1 d . . .
O5 O 0.36436(7) 1.00085(14) 0.05308(12) 0.0399(4) Uani 1 1 d . . .
O6 O 0.27511(7) 0.91994(13) -0.03752(10) 0.0355(3) Uani 1 1 d . . .
O7 O 0.48893(8) 0.92114(19) 0.10022(14) 0.0553(5) Uani 1 1 d . . .
C1 C 0.36263(11) 0.6128(2) 0.23834(15) 0.0382(5) Uani 1 1 d . . .
C2 C 0.31071(11) 0.6036(2) 0.26026(16) 0.0442(6) Uani 1 1 d . . .
H2A H 0.2770 0.6560 0.2324 0.053 Uiso 1 1 calc R . .
C3 C 0.30880(11) 0.5167(2) 0.32354(17) 0.0440(6) Uani 1 1 d . . .
H3A H 0.2741 0.5124 0.3392 0.053 Uiso 1 1 calc R . .
C4 C 0.35787(10) 0.4362(2) 0.36369(15) 0.0376(5) Uani 1 1 d . . .
C5 C 0.41000(13) 0.4458(3) 0.3414(2) 0.0553(7) Uani 1 1 d . . .
H5A H 0.4434 0.3923 0.3681 0.066 Uiso 1 1 calc R . .
C6 C 0.41233(13) 0.5344(3) 0.27987(19) 0.0548(7) Uani 1 1 d . . .
H6A H 0.4477 0.5415 0.2661 0.066 Uiso 1 1 calc R . .
C7 C 0.36456(12) 0.7081(2) 0.17060(15) 0.0389(5) Uani 1 1 d . . .
C8 C 0.35374(11) 0.3408(2) 0.43071(16) 0.0363(5) Uani 1 1 d . . .
C9 C 0.30737(10) 1.00758(19) 0.00708(14) 0.0315(5) Uani 1 1 d . . .
C10 C 0.27799(11) 1.1334(2) 0.00376(16) 0.0351(5) Uani 1 1 d . . .
C11 C 0.31171(12) 1.2344(2) 0.05227(19) 0.0477(6) Uani 1 1 d . . .
H11A H 0.3534 1.2243 0.0872 0.057 Uiso 1 1 calc R . .
C12 C 0.21619(12) 1.1501(2) -0.04905(19) 0.0463(6) Uani 1 1 d . . .
H12A H 0.1933 1.0830 -0.0825 0.056 Uiso 1 1 calc R . .
C13 C 0.54239(11) 0.8964(3) 0.10446(17) 0.0461(6) Uani 1 1 d . . .
C14 C 0.55221(15) 0.7969(3) 0.0456(2) 0.0686(9) Uani 1 1 d . . .
H14A H 0.5137 0.7553 0.0134 0.103 Uiso 1 1 calc R . .
H14B H 0.5816 0.7365 0.0818 0.103 Uiso 1 1 calc R . .
H14C H 0.5677 0.8345 0.0034 0.103 Uiso 1 1 calc R . .
C15 C 0.65323(13) 0.9407(4) 0.1707(2) 0.0800(12) Uani 1 1 d . . .
H15A H 0.6560 0.8754 0.1307 0.120 Uiso 1 1 calc R . .
H15B H 0.6764 0.9165 0.2318 0.120 Uiso 1 1 calc R . .
H15C H 0.6698 1.0176 0.1572 0.120 Uiso 1 1 calc R . .
C16 C 0.57745(19) 1.0581(4) 0.2143(3) 0.0976(14) Uani 1 1 d . . .
H16A H 0.5546 1.0238 0.2482 0.146 Uiso 1 1 calc R . .
H16B H 0.5541 1.1248 0.1763 0.146 Uiso 1 1 calc R . .
H16C H 0.6162 1.0907 0.2549 0.146 Uiso 1 1 calc R . .
N1 N 0.58882(11) 0.9597(3) 0.15908(16) 0.0616(7) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O4 1.9353(16) 6_565 ?
Zn1 O5 1.9420(15) . ?
Zn1 O1 1.9494(17) . ?
Zn1 O7 1.9654(17) . ?
Zn2 O6 2.0517(14) . ?
Zn2 O6 2.0517(14) 7_565 ?
Zn2 O3 2.0763(16) 4 ?
Zn2 O3 2.0763(16) 6_565 ?
Zn2 O2 2.0875(16) . ?
Zn2 O2 2.0875(16) 7_565 ?
O1 C7 1.252(3) . ?
O2 C7 1.253(3) . ?
O3 C8 1.228(3) . ?
O3 Zn2 2.0763(16) 4_545 ?
O4 C8 1.271(3) . ?
O4 Zn1 1.9353(16) 6_566 ?
O5 C9 1.258(3) . ?
O6 C9 1.241(3) . ?
O7 C13 1.248(3) . ?
C1 C2 1.379(3) . ?
C1 C6 1.379(3) . ?
C1 C7 1.494(3) . ?
C2 C3 1.381(3) . ?
C2 H2A 0.9300 . ?
C3 C4 1.380(3) . ?
C3 H3A 0.9300 . ?
C4 C5 1.387(3) . ?
C4 C8 1.502(3) . ?
C5 C6 1.375(4) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C9 C10 1.492(3) . ?
C10 C12 1.383(3) . ?
C10 C11 1.384(3) . ?
C11 C12 1.379(3) 7_575 ?
C11 H11A 0.9300 . ?
C12 C11 1.379(3) 7_575 ?
C12 H12A 0.9300 . ?
C13 N1 1.298(3) . ?
C13 C14 1.487(4) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 N1 1.454(4) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 N1 1.453(5) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Zn1 O5 120.55(8) 6_565 . ?
O4 Zn1 O1 106.99(8) 6_565 . ?
O5 Zn1 O1 121.18(8) . . ?
O4 Zn1 O7 107.60(8) 6_565 . ?
O5 Zn1 O7 93.23(8) . . ?
O1 Zn1 O7 103.94(8) . . ?
O6 Zn2 O6 180.00(8) . 7_565 ?
O6 Zn2 O3 86.81(6) . 4 ?
O6 Zn2 O3 93.19(6) 7_565 4 ?
O6 Zn2 O3 93.19(6) . 6_565 ?
O6 Zn2 O3 86.81(6) 7_565 6_565 ?
O3 Zn2 O3 180.00(9) 4 6_565 ?
O6 Zn2 O2 90.77(6) . . ?
O6 Zn2 O2 89.23(6) 7_565 . ?
O3 Zn2 O2 88.09(7) 4 . ?
O3 Zn2 O2 91.91(7) 6_565 . ?
O6 Zn2 O2 89.23(6) . 7_565 ?
O6 Zn2 O2 90.77(6) 7_565 7_565 ?
O3 Zn2 O2 91.91(7) 4 7_565 ?
O3 Zn2 O2 88.09(7) 6_565 7_565 ?
O2 Zn2 O2 180.0 . 7_565 ?
C7 O1 Zn1 112.20(16) . . ?
C7 O2 Zn2 131.16(15) . . ?
C8 O3 Zn2 143.94(16) . 4_545 ?
C8 O4 Zn1 119.28(15) . 6_566 ?
C9 O5 Zn1 119.53(14) . . ?
C9 O6 Zn2 131.87(14) . . ?
C13 O7 Zn1 139.35(19) . . ?
C2 C1 C6 119.5(2) . . ?
C2 C1 C7 119.6(2) . . ?
C6 C1 C7 120.9(2) . . ?
C1 C2 C3 120.0(2) . . ?
C1 C2 H2A 120.0 . . ?
C3 C2 H2A 120.0 . . ?
C4 C3 C2 120.6(2) . . ?
C4 C3 H3A 119.7 . . ?
C2 C3 H3A 119.7 . . ?
C3 C4 C5 119.1(2) . . ?
C3 C4 C8 119.3(2) . . ?
C5 C4 C8 121.6(2) . . ?
C6 C5 C4 120.2(2) . . ?
C6 C5 H5A 119.9 . . ?
C4 C5 H5A 119.9 . . ?
C5 C6 C1 120.6(2) . . ?
C5 C6 H6A 119.7 . . ?
C1 C6 H6A 119.7 . . ?
O1 C7 O2 123.7(2) . . ?
O1 C7 C1 117.8(2) . . ?
O2 C7 C1 118.4(2) . . ?
O3 C8 O4 126.0(2) . . ?
O3 C8 C4 117.5(2) . . ?
O4 C8 C4 116.5(2) . . ?
O6 C9 O5 125.2(2) . . ?
O6 C9 C10 118.57(19) . . ?
O5 C9 C10 116.19(19) . . ?
C12 C10 C11 119.3(2) . . ?
C12 C10 C9 119.7(2) . . ?
C11 C10 C9 121.0(2) . . ?
C12 C11 C10 120.4(2) 7_575 . ?
C12 C11 H11A 119.8 7_575 . ?
C10 C11 H11A 119.8 . . ?
C11 C12 C10 120.3(2) 7_575 . ?
C11 C12 H12A 119.8 7_575 . ?
C10 C12 H12A 119.8 . . ?
O7 C13 N1 119.5(3) . . ?
O7 C13 C14 119.8(2) . . ?
N1 C13 C14 120.6(3) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 H15A 109.5 . . ?
N1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N1 C16 H16A 109.5 . . ?
N1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 N1 C16 119.2(3) . . ?
C13 N1 C15 125.2(3) . . ?
C16 N1 C15 115.6(3) . . ?

_diffrn_measured_fraction_theta_max 0.935
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.602
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.080

#===========END

# Attachment '3.cif'

data_y
_database_code_depnum_ccdc_archive 'CCDC 669584'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C8 H6 O5 Zn, C4 H9 N O'
_chemical_formula_sum            'C12 H15 N O6 Zn'
_chemical_formula_weight         334.62

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'
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   6.9787(3)
_cell_length_b                   10.1257(5)
_cell_length_c                   10.8955(5)
_cell_angle_alpha                70.4360(10)
_cell_angle_beta                 74.0180(10)
_cell_angle_gamma                76.7500(10)
_cell_volume                     689.41(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    5722
_cell_measurement_theta_min      2.4988
_cell_measurement_theta_max      28.2534

_exptl_crystal_description       Plate
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             344
_exptl_absorpt_coefficient_mu    1.805
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.5627
_exptl_absorpt_correction_T_max  0.7255
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX area-detector diffractometer'
_diffrn_measurement_method       'φ and ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            7767
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_av_sigmaI/netI    0.0253
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.03
_diffrn_reflns_theta_max         28.40
_reflns_number_total             3152
_reflns_number_gt                2991
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2002)'
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-II (Johnson, 1976)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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)+(0.0429P)²+0.5672P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3152
_refine_ls_number_parameters     192
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0317
_refine_ls_wR_factor_ref         0.0814
_refine_ls_wR_factor_gt          0.0805
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_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 0.32623(3) 0.42173(2) 0.55518(2) 0.02120(9) Uani 1 1 d . . .
O1 O 0.3366(4) 0.4428(3) 0.36062(17) 0.0565(6) Uani 1 1 d . . .
O2 O 0.5999(3) 0.5543(3) 0.28761(19) 0.0557(6) Uani 1 1 d . . .
O3 O 0.5435(3) 0.2518(2) 0.5526(3) 0.0530(5) Uani 1 1 d . . .
O4 O 0.8022(3) 0.36796(19) 0.4880(3) 0.0552(6) Uani 1 1 d . . .
O5 O 0.0075(4) 0.2331(3) 0.9086(2) 0.0789(8) Uani 1 1 d . . .
O1W O 0.0812(3) 0.3369(2) 0.6502(2) 0.0402(4) Uani 1 1 d . . .
C1 C 0.6437(4) 0.5518(3) 0.0286(2) 0.0410(6) Uani 1 1 d . . .
H1A H 0.7404 0.5870 0.0478 0.049 Uiso 1 1 calc R . .
C2 C 0.4851(4) 0.5003(3) 0.1299(2) 0.0326(5) Uani 1 1 d . . .
C3 C 0.3400(4) 0.4486(3) 0.1011(2) 0.0405(6) Uani 1 1 d . . .
H3A H 0.2325 0.4144 0.1683 0.049 Uiso 1 1 calc R . .
C4 C 0.4723(4) 0.4998(2) 0.2706(2) 0.0315(5) Uani 1 1 d . . .
C5 C 0.7942(3) -0.0011(2) 0.5388(2) 0.0305(4) Uani 1 1 d . . .
H5A H 0.6557 -0.0017 0.5650 0.037 Uiso 1 1 calc R . .
C6 C 0.8694(3) 0.1242(2) 0.5103(2) 0.0268(4) Uani 1 1 d . . .
C7 C 1.0766(3) 0.1249(2) 0.4713(2) 0.0311(5) Uani 1 1 d . . .
H7A H 1.1281 0.2082 0.4521 0.037 Uiso 1 1 calc R . .
C8 C 0.7265(3) 0.2583(2) 0.5176(2) 0.0284(4) Uani 1 1 d . . .
C9 C -0.1409(7) 0.1716(4) 0.9751(4) 0.0724(10) Uani 1 1 d . . .
C10 C -0.2667(7) 0.1223(5) 0.9095(5) 0.0787(11) Uani 1 1 d . . .
H10A H -0.2058 0.1380 0.8163 0.118 Uiso 1 1 calc R . .
H10B H -0.4005 0.1748 0.9196 0.118 Uiso 1 1 calc R . .
H10C H -0.2731 0.0231 0.9511 0.118 Uiso 1 1 calc R . .
C11 C -0.0735(8) 0.2028(6) 1.1650(4) 0.0898(14) Uani 1 1 d . . .
H11A H 0.0343 0.2459 1.0983 0.135 Uiso 1 1 calc R . .
H11B H -0.0187 0.1253 1.2315 0.135 Uiso 1 1 calc R . .
H11C H -0.1604 0.2718 1.2060 0.135 Uiso 1 1 calc R . .
C12 C -0.3599(9) 0.0759(7) 1.1882(5) 0.122(2) Uani 1 1 d . . .
H12A H -0.4463 0.0718 1.1350 0.183 Uiso 1 1 calc R . .
H12B H -0.4350 0.1266 1.2511 0.183 Uiso 1 1 calc R . .
H12C H -0.3089 -0.0186 1.2354 0.183 Uiso 1 1 calc R . .
N1 N -0.1912(6) 0.1490(4) 1.1015(4) 0.0899(12) Uani 1 1 d . . .
H1WA H 0.068(5) 0.306(4) 0.727(4) 0.055(10) Uiso 1 1 d . . .
H1WB H 0.008(7) 0.352(5) 0.620(5) 0.085(17) Uiso 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1W 1.9585(18) . ?
Zn1 O3 2.0182(17) . ?
Zn1 O2 2.0198(17) 2_666 ?
Zn1 O1 2.0407(17) . ?
Zn1 O4 2.0605(17) 2_666 ?
Zn1 Zn1 2.9531(5) 2_666 ?
O1 C4 1.246(3) . ?
O2 C4 1.232(3) . ?
O2 Zn1 2.0198(17) 2_666 ?
O3 C8 1.238(3) . ?
O4 C8 1.245(3) . ?
O4 Zn1 2.0605(17) 2_666 ?
O5 C9 1.251(5) . ?
O1W H1WA 0.78(4) . ?
O1W H1WB 0.65(5) . ?
C1 C2 1.386(4) . ?
C1 C3 1.388(3) 2_665 ?
C1 H1A 0.9300 . ?
C2 C3 1.388(3) . ?
C2 C4 1.509(3) . ?
C3 C1 1.388(3) 2_665 ?
C3 H3A 0.9300 . ?
C5 C7 1.384(3) 2_756 ?
C5 C6 1.390(3) . ?
C5 H5A 0.9300 . ?
C6 C7 1.391(3) . ?
C6 C8 1.501(3) . ?
C7 C5 1.384(3) 2_756 ?
C7 H7A 0.9300 . ?
C9 N1 1.278(5) . ?
C9 C10 1.521(6) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 N1 1.489(6) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 N1 1.464(6) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?

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
O1W Zn1 O3 103.34(9) . . ?
O1W Zn1 O2 98.44(9) . 2_666 ?
O3 Zn1 O2 91.13(10) . 2_666 ?
O1W Zn1 O1 102.96(9) . . ?
O3 Zn1 O1 87.48(11) . . ?
O2 Zn1 O1 158.29(9) 2_666 . ?
O1W Zn1 O4 98.58(9) . 2_666 ?
O3 Zn1 O4 157.95(9) . 2_666 ?
O2 Zn1 O4 88.01(10) 2_666 2_666 ?
O1 Zn1 O4 85.27(10) . 2_666 ?
O1W Zn1 Zn1 170.19(7) . 2_666 ?
O3 Zn1 Zn1 82.91(6) . 2_666 ?
O2 Zn1 Zn1 73.63(6) 2_666 2_666 ?
O1 Zn1 Zn1 84.70(6) . 2_666 ?
O4 Zn1 Zn1 75.71(6) 2_666 2_666 ?
C4 O1 Zn1 120.08(16) . . ?
C4 O2 Zn1 136.44(18) . 2_666 ?
C8 O3 Zn1 124.14(16) . . ?
C8 O4 Zn1 130.85(17) . 2_666 ?
Zn1 O1W H1WA 116(3) . . ?
Zn1 O1W H1WB 118(4) . . ?
H1WA O1W H1WB 123(5) . . ?
C2 C1 C3 120.9(2) . 2_665 ?
C2 C1 H1A 119.6 . . ?
C3 C1 H1A 119.6 2_665 . ?
C1 C2 C3 119.6(2) . . ?
C1 C2 C4 119.9(2) . . ?
C3 C2 C4 120.5(2) . . ?
C1 C3 C2 119.5(2) 2_665 . ?
C1 C3 H3A 120.2 2_665 . ?
C2 C3 H3A 120.2 . . ?
O2 C4 O1 125.0(2) . . ?
O2 C4 C2 117.0(2) . . ?
O1 C4 C2 118.0(2) . . ?
C7 C5 C6 120.6(2) 2_756 . ?
C7 C5 H5A 119.7 2_756 . ?
C6 C5 H5A 119.7 . . ?
C5 C6 C7 119.58(19) . . ?
C5 C6 C8 119.8(2) . . ?
C7 C6 C8 120.6(2) . . ?
C5 C7 C6 119.8(2) 2_756 . ?
C5 C7 H7A 120.1 2_756 . ?
C6 C7 H7A 120.1 . . ?
O3 C8 O4 125.1(2) . . ?
O3 C8 C6 117.9(2) . . ?
O4 C8 C6 117.0(2) . . ?
O5 C9 N1 120.1(5) . . ?
O5 C9 C10 121.8(4) . . ?
N1 C9 C10 118.1(4) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 H11A 109.5 . . ?
N1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N1 C12 H12A 109.5 . . ?
N1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 N1 C12 124.2(5) . . ?
C9 N1 C11 118.1(4) . . ?
C12 N1 C11 117.7(4) . . ?

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
O1W Zn1 O1 C4 177.1(2) . . . . ?
O3 Zn1 O1 C4 -79.8(2) . . . . ?
O2 Zn1 O1 C4 6.9(4) 2_666 . . . ?
O4 Zn1 O1 C4 79.4(2) 2_666 . . . ?
Zn1 Zn1 O1 C4 3.3(2) 2_666 . . . ?
O1W Zn1 O3 C8 -169.7(2) . . . . ?
O2 Zn1 O3 C8 -70.7(2) 2_666 . . . ?
O1 Zn1 O3 C8 87.6(2) . . . . ?
O4 Zn1 O3 C8 16.7(4) 2_666 . . . ?
Zn1 Zn1 O3 C8 2.6(2) 2_666 . . . ?
C3 C1 C2 C3 -0.5(5) 2_665 . . . ?
C3 C1 C2 C4 179.1(2) 2_665 . . . ?
C1 C2 C3 C1 0.5(5) . . . 2_665 ?
C4 C2 C3 C1 -179.1(2) . . . 2_665 ?
Zn1 O2 C4 O1 2.8(5) 2_666 . . . ?
Zn1 O2 C4 C2 -176.0(2) 2_666 . . . ?
Zn1 O1 C4 O2 -4.5(4) . . . . ?
Zn1 O1 C4 C2 174.24(17) . . . . ?
C1 C2 C4 O2 4.3(4) . . . . ?
C3 C2 C4 O2 -176.1(3) . . . . ?
C1 C2 C4 O1 -174.6(3) . . . . ?
C3 C2 C4 O1 5.0(4) . . . . ?
C7 C5 C6 C7 -0.1(4) 2_756 . . . ?
C7 C5 C6 C8 178.1(2) 2_756 . . . ?
C5 C6 C7 C5 0.1(4) . . . 2_756 ?
C8 C6 C7 C5 -178.1(2) . . . 2_756 ?
Zn1 O3 C8 O4 5.1(4) . . . . ?
Zn1 O3 C8 C6 -175.05(16) . . . . ?
Zn1 O4 C8 O3 -14.8(4) 2_666 . . . ?
Zn1 O4 C8 C6 165.31(18) 2_666 . . . ?
C5 C6 C8 O3 1.7(3) . . . . ?
C7 C6 C8 O3 179.8(2) . . . . ?
C5 C6 C8 O4 -178.4(2) . . . . ?
C7 C6 C8 O4 -0.3(3) . . . . ?
O5 C9 N1 C12 -178.9(5) . . . . ?
C10 C9 N1 C12 1.4(7) . . . . ?
O5 C9 N1 C11 2.3(7) . . . . ?
C10 C9 N1 C11 -177.4(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1WA O5 0.78(4) 1.83(4) 2.601(3) 174(4) .
O1W H1WB O4 0.65(5) 2.24(5) 2.874(3) 166(6) 1_455

_diffrn_measured_fraction_theta_max 0.909
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         0.898
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.076

