Electronic Supplementary Material for CrystEngComm
This journal is (c) The Royal Society of Chemistry 2007

data_global
_journal_name_full               CrystEngComm
_journal_coden_cambridge         1350

_publ_contact_author_name        'Prof. Yaoyu Wang'
_publ_contact_author_email       wyaoyu@nwu.edu.cn

_publ_section_title              
;
Hydro(solvo)thermal synthesis, structures,
luminescence of 2D zinc(II) and 1D copper(II) complexes constructed from
pyridine-2,6-dicarboxylic acid N-oxide and decarboxylation of the ligand
;
loop_
_publ_author_name
'Wang Yaoyu'
'Jian-Qiang Liu'
'Shie-Ming Peng'
'Qi-Zheng Shi'
;
Weiping Wu
;
'Ya-Pan Wu'
'Xi-Rui Zeng'

# Attachment 'B701384A_ccdc_631999_632000_cif.txt'

data_xb0953m
_database_code_depnum_ccdc_archive 'CCDC 631999'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C7 H5 N O6 Zn'
_chemical_formula_weight         264.49

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                   5.8976(5)
_cell_length_b                   5.8184(5)
_cell_length_c                   23.7875(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.5730(10)
_cell_angle_gamma                90.00
_cell_volume                     816.22(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    865
_cell_measurement_theta_min      3.61
_cell_measurement_theta_max      24.73

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.152
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             528
_exptl_absorpt_coefficient_mu    3.018
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4480
_exptl_absorpt_correction_T_max  0.8280
_exptl_absorpt_process_details   'SADABS (Bruker, 2004)'

_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         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            4663
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_sigmaI/netI    0.0498
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.71
_diffrn_reflns_theta_max         27.17
_reflns_number_total             1806
_reflns_number_gt                1323
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_cell_refinement       APEX2
_computing_data_reduction        APEX2
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    APEX2
_computing_publication_material  APEX2

_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.
The water H atoms were located in a different Fourier map
and refined with restrained O-H bond lengths(0.85(2)\%A) and fixed
isotropic displacement parameters(0.080\%A).
;

_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^)+(0.0522P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1806
_refine_ls_number_parameters     142
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0358
_refine_ls_wR_factor_ref         0.0958
_refine_ls_wR_factor_gt          0.0910
_refine_ls_goodness_of_fit_ref   1.038
_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 0.25523(7) 0.91826(7) 0.034043(17) 0.02136(16) Uani 1 1 d . . .
N1 N 0.3646(5) 0.5429(5) 0.10981(11) 0.0167(6) Uani 1 1 d . . .
O1 O 0.3777(5) 0.6307(4) 0.05759(10) 0.0248(6) Uani 1 1 d . . .
O2 O 0.1044(5) 0.9688(4) 0.10265(10) 0.0265(6) Uani 1 1 d . . .
O3 O -0.0914(6) 0.8433(6) 0.17513(13) 0.0472(9) Uani 1 1 d . . .
O4 O 0.8381(4) 0.4266(4) 0.06812(11) 0.0229(6) Uani 1 1 d . . .
O5 O 0.6086(4) 0.1399(4) 0.04057(10) 0.0185(5) Uani 1 1 d . . .
O6 O 0.1296(5) 1.2080(4) 0.00556(10) 0.0219(6) Uani 1 1 d D . .
C1 C 0.0609(7) 0.8256(7) 0.14137(15) 0.0247(9) Uani 1 1 d . . .
C2 C 0.2152(6) 0.6154(6) 0.14900(14) 0.0190(8) Uani 1 1 d . . .
C3 C 0.2118(7) 0.4995(7) 0.19996(15) 0.0260(9) Uani 1 1 d . . .
H3 H 0.1109 0.5459 0.2275 0.031 Uiso 1 1 calc R . .
C4 C 0.3555(7) 0.3159(7) 0.21069(15) 0.0282(9) Uani 1 1 d . . .
H4 H 0.3502 0.2383 0.2448 0.034 Uiso 1 1 calc R . .
C5 C 0.5069(7) 0.2503(6) 0.16966(15) 0.0254(9) Uani 1 1 d . . .
H5 H 0.6082 0.1307 0.1764 0.030 Uiso 1 1 calc R . .
C6 C 0.5070(6) 0.3632(6) 0.11877(14) 0.0161(7) Uani 1 1 d . . .
C7 C 0.6659(6) 0.3081(6) 0.07179(14) 0.0171(8) Uani 1 1 d . . .
H6A H 0.064(9) 1.287(8) 0.0303(17) 0.080 Uiso 1 1 d D . .
H6B H 0.202(8) 1.293(8) -0.0168(19) 0.080 Uiso 1 1 d D . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zn1 0.0246(3) 0.0202(2) 0.0194(2) 0.00082(18) 0.00523(17) 0.00550(19)
N1 0.0207(16) 0.0170(15) 0.0125(14) 0.0013(12) 0.0031(12) 0.0038(12)
O1 0.0364(16) 0.0272(13) 0.0110(12) 0.0066(10) 0.0099(11) 0.0158(12)
O2 0.0341(16) 0.0259(14) 0.0196(13) 0.0026(11) 0.0102(12) 0.0132(12)
O3 0.053(2) 0.0507(19) 0.0389(18) 0.0169(16) 0.0318(16) 0.0331(17)
O4 0.0214(14) 0.0218(13) 0.0256(13) -0.0015(11) 0.0081(11) 0.0002(11)
O5 0.0194(13) 0.0183(12) 0.0179(13) -0.0039(10) 0.0033(11) 0.0025(10)
O6 0.0248(15) 0.0170(13) 0.0241(14) 0.0042(11) 0.0089(12) 0.0038(11)
C1 0.033(2) 0.026(2) 0.0153(18) -0.0029(16) 0.0030(17) 0.0126(17)
C2 0.0204(19) 0.0238(19) 0.0128(17) -0.0006(15) 0.0075(14) 0.0051(15)
C3 0.030(2) 0.032(2) 0.0162(18) 0.0023(16) 0.0068(17) 0.0095(18)
C4 0.037(2) 0.031(2) 0.0177(19) 0.0058(17) 0.0073(18) 0.0092(18)
C5 0.031(2) 0.026(2) 0.0195(18) 0.0039(17) 0.0030(17) 0.0095(18)
C6 0.0152(18) 0.0178(17) 0.0153(17) -0.0010(14) 0.0027(14) -0.0009(14)
C7 0.020(2) 0.0137(16) 0.0180(18) 0.0066(15) 0.0010(15) 0.0065(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 O2 1.889(2) . ?
Zn1 O1 1.904(2) . ?
Zn1 O6 1.960(2) . ?
Zn1 O5 1.984(2) 3_665 ?
Zn1 O5 2.454(2) 1_565 ?
N1 O1 1.346(3) . ?
N1 C6 1.357(4) . ?
N1 C2 1.357(4) . ?
O2 C1 1.270(5) . ?
O3 C1 1.215(5) . ?
O4 C7 1.231(4) . ?
O5 C7 1.272(4) . ?
O5 Zn1 1.984(2) 3_665 ?
O5 Zn1 2.454(2) 1_545 ?
O6 H6A 0.843(10) . ?
O6 H6B 0.842(10) . ?
C1 C2 1.534(5) . ?
C2 C3 1.388(5) . ?
C3 C4 1.385(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.383(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.377(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.500(5) . ?

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
O2 Zn1 O1 93.62(11) . . ?
O2 Zn1 O6 89.14(11) . . ?
O1 Zn1 O6 176.86(10) . . ?
O2 Zn1 O5 175.76(11) . 3_665 ?
O1 Zn1 O5 87.57(10) . 3_665 ?
O6 Zn1 O5 89.57(10) . 3_665 ?
O2 Zn1 O5 105.68(10) . 1_565 ?
O1 Zn1 O5 97.11(10) . 1_565 ?
O6 Zn1 O5 83.55(10) . 1_565 ?
O5 Zn1 O5 78.18(9) 3_665 1_565 ?
O1 N1 C6 113.4(3) . . ?
O1 N1 C2 124.0(3) . . ?
C6 N1 C2 122.5(3) . . ?
N1 O1 Zn1 125.4(2) . . ?
C1 O2 Zn1 128.6(2) . . ?
C7 O5 Zn1 123.1(2) . 3_665 ?
C7 O5 Zn1 131.4(2) . 1_545 ?
Zn1 O5 Zn1 101.82(9) 3_665 1_545 ?
Zn1 O6 H6A 114(4) . . ?
Zn1 O6 H6B 122(4) . . ?
H6A O6 H6B 111(5) . . ?
O3 C1 O2 125.4(4) . . ?
O3 C1 C2 115.5(3) . . ?
O2 C1 C2 119.0(3) . . ?
N1 C2 C3 117.6(3) . . ?
N1 C2 C1 123.7(3) . . ?
C3 C2 C1 118.5(3) . . ?
C4 C3 C2 121.5(3) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C5 C4 C3 118.7(3) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
C6 C5 C4 119.6(3) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
N1 C6 C5 120.0(3) . . ?
N1 C6 C7 116.0(3) . . ?
C5 C6 C7 124.0(3) . . ?
O4 C7 O5 127.1(3) . . ?
O4 C7 C6 117.1(3) . . ?
O5 C7 C6 115.8(3) . . ?

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
C6 N1 O1 Zn1 -166.0(2) . . . . ?
C2 N1 O1 Zn1 17.8(5) . . . . ?
O2 Zn1 O1 N1 -7.4(3) . . . . ?
O6 Zn1 O1 N1 -159.1(19) . . . . ?
O5 Zn1 O1 N1 176.7(3) 3_665 . . . ?
O5 Zn1 O1 N1 99.0(3) 1_565 . . . ?
O1 Zn1 O2 C1 -15.7(3) . . . . ?
O6 Zn1 O2 C1 162.8(3) . . . . ?
O5 Zn1 O2 C1 90.5(15) 3_665 . . . ?
O5 Zn1 O2 C1 -114.1(3) 1_565 . . . ?
Zn1 O2 C1 O3 -155.6(3) . . . . ?
Zn1 O2 C1 C2 27.0(5) . . . . ?
O1 N1 C2 C3 176.2(3) . . . . ?
C6 N1 C2 C3 0.3(5) . . . . ?
O1 N1 C2 C1 -7.5(6) . . . . ?
C6 N1 C2 C1 176.7(3) . . . . ?
O3 C1 C2 N1 166.9(4) . . . . ?
O2 C1 C2 N1 -15.5(6) . . . . ?
O3 C1 C2 C3 -16.9(6) . . . . ?
O2 C1 C2 C3 160.8(4) . . . . ?
N1 C2 C3 C4 0.0(6) . . . . ?
C1 C2 C3 C4 -176.5(4) . . . . ?
C2 C3 C4 C5 0.9(6) . . . . ?
C3 C4 C5 C6 -2.0(6) . . . . ?
O1 N1 C6 C5 -177.8(3) . . . . ?
C2 N1 C6 C5 -1.5(5) . . . . ?
O1 N1 C6 C7 5.2(4) . . . . ?
C2 N1 C6 C7 -178.5(3) . . . . ?
C4 C5 C6 N1 2.3(6) . . . . ?
C4 C5 C6 C7 179.1(4) . . . . ?
Zn1 O5 C7 O4 -17.0(5) 3_665 . . . ?
Zn1 O5 C7 O4 -171.2(2) 1_545 . . . ?
Zn1 O5 C7 C6 164.4(2) 3_665 . . . ?
Zn1 O5 C7 C6 10.2(4) 1_545 . . . ?
N1 C6 C7 O4 80.5(4) . . . . ?
C5 C6 C7 O4 -96.4(4) . . . . ?
N1 C6 C7 O5 -100.7(4) . . . . ?
C5 C6 C7 O5 82.4(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        27.17
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.527
_refine_diff_density_min         -0.384
_refine_diff_density_rms         0.109


data_j
_database_code_depnum_ccdc_archive 'CCDC 632000'

_audit_creation_method           SHELXL-97

_chemical_name_systematic        
;

?

;

_chemical_name_common            ?

_chemical_melting_point          ?

_chemical_formula_moiety         'C12 H8 Cu N2 O6'

_chemical_formula_sum            'C12 H8 Cu N2 O6'

_chemical_formula_weight         339.74

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'
Cu Cu 0.3201 1.2651 '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                   3.3900(7)

_cell_length_b                   12.590(3)

_cell_length_c                   12.170(2)

_cell_angle_alpha                90.00

_cell_angle_beta                 94.18(3)

_cell_angle_gamma                90.00

_cell_volume                     518.04(18)

_cell_formula_units_Z            2

_cell_measurement_temperature    296(2)

_cell_measurement_reflns_used    2617

_cell_measurement_theta_min      2.33

_cell_measurement_theta_max      28.21

_exptl_crystal_description       block

_exptl_crystal_colour            green

_exptl_crystal_size_max          0.22

_exptl_crystal_size_mid          0.18

_exptl_crystal_size_min          0.15

_exptl_crystal_density_meas      ?

_exptl_crystal_density_diffrn    2.178

_exptl_crystal_density_method    'not measured'

_exptl_crystal_F_000             342

_exptl_absorpt_coefficient_mu    2.145

_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_correction_T_min  0.6497

_exptl_absorpt_correction_T_max  0.7391

_exptl_absorpt_process_details   'SADABS(Bruker, 2004)'

_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         0

_diffrn_standards_interval_count 0

_diffrn_standards_interval_time  0

_diffrn_standards_decay_%        0

_diffrn_reflns_number            3157

_diffrn_reflns_av_R_equivalents  0.0166

_diffrn_reflns_av_sigmaI/netI    0.0153

_diffrn_reflns_limit_h_min       -4

_diffrn_reflns_limit_h_max       4

_diffrn_reflns_limit_k_min       -14

_diffrn_reflns_limit_k_max       15

_diffrn_reflns_limit_l_min       -14

_diffrn_reflns_limit_l_max       14

_diffrn_reflns_theta_min         2.33

_diffrn_reflns_theta_max         25.17

_reflns_number_total             915

_reflns_number_gt                839

_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker XSCANS'

_computing_cell_refinement       'Bruker XSCANS'

_computing_data_reduction        'Bruker SHELXTL'

_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'

_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'

_computing_molecular_graphics    'Bruker SHELXTL'

_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;

Refinement of 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^)+(0.0512P)^2^+0.2458P] 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         915

_refine_ls_number_parameters     97

_refine_ls_number_restraints     0

_refine_ls_R_factor_all          0.0257

_refine_ls_R_factor_gt           0.0238

_refine_ls_wR_factor_ref         0.0738

_refine_ls_wR_factor_gt          0.0730

_refine_ls_goodness_of_fit_ref   1.045

_refine_ls_restrained_S_all      1.045

_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

O3 O -0.0710(5) 0.46547(14) 0.84834(13) 0.0289(4) Uani 1 1 d . . .
Cu1 Cu 0.0000 0.5000 1.0000 0.02330(18) Uani 1 2 d S . .
O2 O 0.3688(5) 0.39065(13) 1.02473(13) 0.0301(4) Uani 1 1 d . . .
C5 C 0.2634(6) 0.29944(17) 0.85322(18) 0.0214(5) Uani 1 1 d . . .
N2 N 0.3897(5) 0.30376(14) 0.96110(15) 0.0208(4) Uani 1 1 d . . .
O6 O 0.0596(5) 0.38859(14) 0.69307(13) 0.0330(4) Uani 1 1 d . . .
C6 C 0.0734(6) 0.39284(17) 0.79352(18) 0.0229(5) Uani 1 1 d . . .
C1 C 0.3090(7) 0.20524(18) 0.7971(2) 0.0279(5) Uani 1 1 d . . .
H1A H 0.2202 0.2010 0.7232 0.033 Uiso 1 1 calc R . .
C3 C 0.6109(7) 0.12779(18) 0.9554(2) 0.0313(6) Uani 1 1 d . . .
H3B H 0.7345 0.0703 0.9914 0.038 Uiso 1 1 calc R . .
C4 C 0.5626(6) 0.2204(2) 1.01154(19) 0.0251(5) Uani 1 1 d . . .
H4A H 0.6512 0.2252 1.0855 0.030 Uiso 1 1 calc R . .
C2 C 0.4801(7) 0.11881(19) 0.8473(2) 0.0321(6) Uani 1 1 d . . .
H2A H 0.5072 0.0555 0.8092 0.039 Uiso 1 1 calc 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

O3 0.0325(9) 0.0307(9) 0.0225(8) -0.0035(7) -0.0047(7) 0.0106(8)
Cu1 0.0281(3) 0.0209(3) 0.0202(3) -0.00260(13) -0.00324(17) 0.00609(14)
O2 0.0368(10) 0.0257(9) 0.0263(8) -0.0093(7) -0.0087(7) 0.0106(7)
C5 0.0176(11) 0.0230(11) 0.0239(11) -0.0011(9) 0.0027(9) -0.0037(8)
N2 0.0184(9) 0.0200(9) 0.0242(9) -0.0027(7) 0.0031(7) 0.0001(7)
O6 0.0398(10) 0.0386(10) 0.0201(9) -0.0022(7) -0.0010(7) 0.0037(8)
C6 0.0207(11) 0.0244(11) 0.0232(11) -0.0019(9) -0.0017(9) -0.0043(9)
C1 0.0209(12) 0.0315(13) 0.0315(12) -0.0072(10) 0.0036(9) -0.0037(9)
C3 0.0227(13) 0.0231(12) 0.0485(16) 0.0037(11) 0.0051(11) 0.0013(9)
C4 0.0212(11) 0.0250(13) 0.0290(12) 0.0047(9) 0.0015(9) 0.0020(9)
C2 0.0252(13) 0.0232(12) 0.0487(15) -0.0093(11) 0.0069(11) -0.0009(9)

_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

O3 C6 1.252(3) . ?
O3 Cu1 1.8944(16) . ?
Cu1 O2 1.8692(16) . ?
Cu1 O2 1.8692(16) 3_567 ?
Cu1 O3 1.8944(16) 3_567 ?
O2 N2 1.345(2) . ?
C5 N2 1.352(3) . ?
C5 C1 1.383(3) . ?
C5 C6 1.502(3) . ?
N2 C4 1.330(3) . ?
O6 C6 1.221(3) . ?
C1 C2 1.357(4) . ?
C1 H1A 0.9300 . ?
C3 C2 1.361(4) . ?
C3 C4 1.368(3) . ?
C3 H3B 0.9300 . ?
C4 H4A 0.9300 . ?
C2 H2A 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

C6 O3 Cu1 131.28(15) . . ?
O2 Cu1 O2 180.00 . 3_567 ?
O2 Cu1 O3 91.36(7) . . ?
O2 Cu1 O3 88.64(7) 3_567 . ?
O2 Cu1 O3 88.64(7) . 3_567 ?
O2 Cu1 O3 91.36(7) 3_567 3_567 ?
O3 Cu1 O3 180.00 . 3_567 ?
N2 O2 Cu1 124.68(13) . . ?
N2 C5 C1 118.4(2) . . ?
N2 C5 C6 122.17(19) . . ?
C1 C5 C6 119.5(2) . . ?
C4 N2 O2 114.57(18) . . ?
C4 N2 C5 120.9(2) . . ?
O2 N2 C5 124.44(18) . . ?
O6 C6 O3 125.3(2) . . ?
O6 C6 C5 115.7(2) . . ?
O3 C6 C5 118.96(19) . . ?
C2 C1 C5 121.7(2) . . ?
C2 C1 H1A 119.2 . . ?
C5 C1 H1A 119.2 . . ?
C2 C3 C4 120.7(2) . . ?
C2 C3 H3B 119.6 . . ?
C4 C3 H3B 119.6 . . ?
N2 C4 C3 120.5(2) . . ?
N2 C4 H4A 119.8 . . ?
C3 C4 H4A 119.8 . . ?
C1 C2 C3 117.8(2) . . ?
C1 C2 H2A 121.1 . . ?
C3 C2 H2A 121.1 . . ?

_diffrn_measured_fraction_theta_max 0.990

_diffrn_reflns_theta_full        25.17

_diffrn_measured_fraction_theta_full 0.990

_refine_diff_density_max         0.270

_refine_diff_density_min         -0.419

_refine_diff_density_rms         0.065


