# Electronic Supplementary Material for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350

_publ_contact_author_name        'Cheng-Yong Su'
_publ_contact_author_email       CESSCY@MAIL.SYSU.EDU.CN

_publ_section_title              
;
Dehydration and Rehydration Behaviors of a Trinodal
Topological 3D Framework of Cd(II) Benzimidazole-5,6-dicarboxylate
;
loop_
_publ_author_name
'Cheng-Yong Su.'
'Lei Li.'
'Yong-Ru Liu.'
'Tao Yang.'
'Xing-Wen Yu.'

# Attachment 'Compds_rev.cif'

data_1
_database_code_depnum_ccdc_archive 'CCDC 711980'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H22 Cd3 N4 O16'
_chemical_formula_weight         887.60

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'
Cd Cd -0.8075 1.2024 '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

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                   14.8041(9)
_cell_length_b                   10.8197(4)
_cell_length_c                   16.0239(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.092(6)
_cell_angle_gamma                90.00
_cell_volume                     2410.4(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1955
_cell_measurement_theta_min      2.9695
_cell_measurement_theta_max      30.0374

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.446
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1720
_exptl_absorpt_coefficient_mu    2.715
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5501
_exptl_absorpt_correction_T_max  0.6128
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Gemini S Ultra'
_diffrn_measurement_method       '\w and \p scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5244
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_av_sigmaI/netI    0.0859
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.98
_diffrn_reflns_theta_max         27.00
_reflns_number_total             2604
_reflns_number_gt                1897
_reflns_threshold_expression     >2sigma(I)

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

_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^)+(0.0100P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2604
_refine_ls_number_parameters     210
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0377
_refine_ls_wR_factor_ref         0.0627
_refine_ls_wR_factor_gt          0.0596
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.008
_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
Cd1 Cd 1.28969(3) 0.04168(4) 1.15939(3) 0.01523(11) Uani 1 1 d . . .
Cd2 Cd 1.0000 0.01399(5) 1.2500 0.01782(16) Uani 1 2 d S . .
N1 N 1.1502(3) -0.3605(4) 0.8575(3) 0.0128(10) Uani 1 1 d . . .
N2 N 1.0944(3) -0.1651(4) 0.8319(3) 0.0144(10) Uani 1 1 d . . .
C1 C 1.1667(3) -0.3611(5) 1.1744(4) 0.0110(12) Uani 1 1 d . . .
C2 C 1.1458(3) -0.3017(5) 1.0856(3) 0.0120(12) Uani 1 1 d . . .
C3 C 1.1605(3) -0.3701(5) 1.0175(3) 0.0114(12) Uani 1 1 d . . .
H3A H 1.1824 -0.4512 1.0274 0.014 Uiso 1 1 calc R . .
C4 C 1.1420(3) -0.3155(5) 0.9349(3) 0.0103(12) Uani 1 1 d . . .
C5 C 1.1213(3) -0.2675(5) 0.8000(4) 0.0155(12) Uani 1 1 d . . .
H5A H 1.1200 -0.2734 0.7417 0.019 Uiso 1 1 calc R . .
C6 C 1.1081(3) -0.1947(5) 0.9192(4) 0.0128(12) Uani 1 1 d . . .
C7 C 1.0942(3) -0.1241(5) 0.9871(3) 0.0128(12) Uani 1 1 d . . .
H7A H 1.0720 -0.0431 0.9769 0.015 Uiso 1 1 calc R . .
C8 C 1.1142(3) -0.1779(5) 1.0693(4) 0.0115(12) Uani 1 1 d . . .
C9 C 1.0913(4) -0.1006(5) 1.1375(3) 0.0128(12) Uani 1 1 d . . .
O1 O 1.1644(2) -0.4776(3) 1.1788(2) 0.0216(9) Uani 1 1 d . . .
O2 O 1.1887(2) -0.2941(3) 1.2427(2) 0.0169(9) Uani 1 1 d . . .
O3 O 1.1390(2) -0.0042(3) 1.1672(2) 0.0153(8) Uani 1 1 d . . .
O4 O 1.0208(2) -0.1325(3) 1.1602(2) 0.0161(9) Uani 1 1 d . . .
O1W O 1.4264(3) 0.1310(4) 1.1327(4) 0.0388(12) Uani 1 1 d D . .
O2W O 1.2020(3) 0.1461(4) 1.0378(3) 0.0298(11) Uani 1 1 d D . .
O4W O 1.3196(3) -0.6015(4) 1.1419(3) 0.0267(10) Uani 1 1 d D . .
H42 H 1.329(4) -0.658(4) 1.180(3) 0.040 Uiso 1 1 d D . .
H22 H 1.178(4) 0.131(6) 0.9849(16) 0.040 Uiso 1 1 d D . .
H21 H 1.167(4) 0.203(4) 1.044(4) 0.040 Uiso 1 1 d D . .
H11 H 1.452(4) 0.199(3) 1.153(4) 0.040 Uiso 1 1 d D . .
H41 H 1.274(3) -0.552(4) 1.139(4) 0.040 Uiso 1 1 d D . .
H12 H 1.435(4) 0.100(6) 1.089(3) 0.040 Uiso 1 1 d D . .
O3W O 1.0858(3) -0.6560(4) 1.0545(3) 0.0361(12) Uani 1 1 d D . .
H32 H 1.112(4) -0.602(5) 1.093(4) 0.054 Uiso 1 1 d D . .
H31 H 1.0265(17) -0.659(6) 1.045(5) 0.054 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
Cd1 0.0207(2) 0.0154(2) 0.0112(2) -0.00302(17) 0.00762(17) -0.00137(19)
Cd2 0.0357(4) 0.0103(3) 0.0106(3) 0.000 0.0120(3) 0.000
N1 0.014(2) 0.020(3) 0.006(3) 0.0014(19) 0.0051(19) 0.002(2)
N2 0.019(2) 0.018(3) 0.004(3) -0.0029(19) 0.002(2) -0.001(2)
C1 0.004(3) 0.011(3) 0.016(3) 0.002(2) 0.001(2) 0.004(2)
C2 0.013(3) 0.017(3) 0.006(3) 0.001(2) 0.001(2) -0.002(2)
C3 0.011(3) 0.011(3) 0.011(3) 0.000(2) 0.003(2) 0.006(2)
C4 0.006(3) 0.019(3) 0.006(3) -0.005(2) 0.001(2) -0.001(2)
C5 0.010(3) 0.027(3) 0.010(3) -0.004(2) 0.004(2) -0.002(3)
C6 0.006(3) 0.013(3) 0.018(3) 0.001(2) 0.003(2) -0.004(2)
C7 0.018(3) 0.011(3) 0.009(3) -0.001(2) 0.005(2) 0.000(2)
C8 0.011(3) 0.013(3) 0.011(3) -0.003(2) 0.004(2) 0.000(2)
C9 0.016(3) 0.014(3) 0.009(3) 0.004(2) 0.005(2) 0.012(3)
O1 0.034(2) 0.018(2) 0.011(2) 0.0011(16) 0.0049(17) -0.0048(19)
O2 0.029(2) 0.015(2) 0.005(2) 0.0017(15) 0.0038(17) 0.0032(17)
O3 0.016(2) 0.017(2) 0.013(2) -0.0037(16) 0.0058(16) 0.0009(17)
O4 0.016(2) 0.019(2) 0.017(2) -0.0055(16) 0.0101(17) 0.0009(17)
O1W 0.038(3) 0.036(3) 0.052(4) -0.021(2) 0.027(3) -0.010(2)
O2W 0.046(3) 0.027(3) 0.015(3) 0.001(2) 0.009(2) 0.003(2)
O4W 0.036(3) 0.023(3) 0.028(3) 0.0073(19) 0.019(2) 0.010(2)
O3W 0.033(3) 0.041(3) 0.037(3) -0.012(2) 0.014(2) -0.019(2)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N1 2.207(4) 7_747 ?
Cd1 O2W 2.240(4) . ?
Cd1 O2 2.319(3) 4_757 ?
Cd1 O3 2.331(3) . ?
Cd1 O1W 2.410(5) . ?
Cd1 O1 2.453(4) 4_757 ?
Cd1 C1 2.727(6) 4_757 ?
Cd2 O4 2.231(4) . ?
Cd2 O4 2.231(4) 2_757 ?
Cd2 N2 2.256(4) 6_556 ?
Cd2 N2 2.256(4) 5_757 ?
N1 C5 1.332(6) . ?
N1 C4 1.376(6) . ?
N1 Cd1 2.207(4) 7_747 ?
N2 C5 1.336(6) . ?
N2 C6 1.381(7) . ?
N2 Cd2 2.256(4) 5_757 ?
C1 O2 1.258(6) . ?
C1 O1 1.264(6) . ?
C1 C2 1.493(7) . ?
C1 Cd1 2.727(5) 4_747 ?
C2 C3 1.396(7) . ?
C2 C8 1.413(7) . ?
C3 C4 1.389(7) . ?
C3 H3A 0.9300 . ?
C4 C6 1.392(7) . ?
C5 H5A 0.9300 . ?
C6 C7 1.401(7) . ?
C7 C8 1.376(7) . ?
C7 H7A 0.9300 . ?
C8 C9 1.504(7) . ?
C9 O3 1.258(6) . ?
C9 O4 1.265(6) . ?
O1 Cd1 2.453(4) 4_747 ?
O2 Cd1 2.319(3) 4_747 ?
O1W H11 0.84(2) . ?
O1W H12 0.82(2) . ?
O2W H22 0.82(2) . ?
O2W H21 0.83(2) . ?
O4W H42 0.84(2) . ?
O4W H41 0.847(19) . ?
O3W H32 0.84(2) . ?
O3W H31 0.84(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cd1 O2W 118.61(16) 7_747 . ?
N1 Cd1 O2 142.72(14) 7_747 4_757 ?
O2W Cd1 O2 96.09(14) . 4_757 ?
N1 Cd1 O3 104.55(14) 7_747 . ?
O2W Cd1 O3 82.79(15) . . ?
O2 Cd1 O3 92.23(12) 4_757 . ?
N1 Cd1 O1W 86.33(15) 7_747 . ?
O2W Cd1 O1W 85.10(18) . . ?
O2 Cd1 O1W 83.32(14) 4_757 . ?
O3 Cd1 O1W 166.58(16) . . ?
N1 Cd1 O1 94.42(14) 7_747 4_757 ?
O2W Cd1 O1 146.03(14) . 4_757 ?
O2 Cd1 O1 54.98(12) 4_757 4_757 ?
O3 Cd1 O1 81.25(12) . 4_757 ?
O1W Cd1 O1 106.08(15) . 4_757 ?
N1 Cd1 C1 119.51(16) 7_747 4_757 ?
O2W Cd1 C1 121.77(16) . 4_757 ?
O2 Cd1 C1 27.38(13) 4_757 4_757 ?
O3 Cd1 C1 86.50(13) . 4_757 ?
O1W Cd1 C1 95.02(15) . 4_757 ?
O1 Cd1 C1 27.61(13) 4_757 4_757 ?
O4 Cd2 O4 89.52(19) . 2_757 ?
O4 Cd2 N2 133.98(14) . 6_556 ?
O4 Cd2 N2 109.59(15) 2_757 6_556 ?
O4 Cd2 N2 109.59(15) . 5_757 ?
O4 Cd2 N2 133.98(14) 2_757 5_757 ?
N2 Cd2 N2 87.1(2) 6_556 5_757 ?
C5 N1 C4 104.4(4) . . ?
C5 N1 Cd1 129.3(4) . 7_747 ?
C4 N1 Cd1 126.1(3) . 7_747 ?
C5 N2 C6 103.6(4) . . ?
C5 N2 Cd2 125.8(4) . 5_757 ?
C6 N2 Cd2 127.1(3) . 5_757 ?
O2 C1 O1 122.0(5) . . ?
O2 C1 C2 119.2(5) . . ?
O1 C1 C2 118.8(5) . . ?
O2 C1 Cd1 57.9(3) . 4_747 ?
O1 C1 Cd1 64.0(3) . 4_747 ?
C2 C1 Cd1 176.9(4) . 4_747 ?
C3 C2 C8 119.3(5) . . ?
C3 C2 C1 118.6(5) . . ?
C8 C2 C1 122.1(5) . . ?
C4 C3 C2 119.1(5) . . ?
C4 C3 H3A 120.4 . . ?
C2 C3 H3A 120.4 . . ?
N1 C4 C3 131.3(5) . . ?
N1 C4 C6 107.9(5) . . ?
C3 C4 C6 120.8(5) . . ?
N1 C5 N2 115.4(5) . . ?
N1 C5 H5A 122.3 . . ?
N2 C5 H5A 122.3 . . ?
N2 C6 C4 108.6(5) . . ?
N2 C6 C7 130.6(5) . . ?
C4 C6 C7 120.8(5) . . ?
C8 C7 C6 118.2(5) . . ?
C8 C7 H7A 120.9 . . ?
C6 C7 H7A 120.9 . . ?
C7 C8 C2 121.7(5) . . ?
C7 C8 C9 115.6(5) . . ?
C2 C8 C9 122.4(5) . . ?
O3 C9 O4 121.9(5) . . ?
O3 C9 C8 119.9(5) . . ?
O4 C9 C8 118.2(5) . . ?
C1 O1 Cd1 88.4(3) . 4_747 ?
C1 O2 Cd1 94.7(3) . 4_747 ?
C9 O3 Cd1 125.4(3) . . ?
C9 O4 Cd2 107.6(3) . . ?
Cd1 O1W H11 125(4) . . ?
Cd1 O1W H12 112(4) . . ?
H11 O1W H12 121(6) . . ?
Cd1 O2W H22 136(5) . . ?
Cd1 O2W H21 118(5) . . ?
H22 O2W H21 102(6) . . ?
H42 O4W H41 115(6) . . ?
H32 O3W H31 110(7) . . ?

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
O4W H42 O2 0.84(2) 2.00(3) 2.817(5) 164(6) 4_747
O3W H32 O1 0.84(2) 1.89(2) 2.730(6) 177(6) .
O2W H22 O4W 0.82(2) 2.07(3) 2.829(6) 154(6) 7_747
O2W H21 O3W 0.83(2) 1.98(2) 2.815(7) 177(6) 1_565
O1W H11 O4 0.84(2) 2.08(3) 2.877(6) 160(6) 3
O4W H41 O1 0.847(19) 2.10(3) 2.892(5) 155(6) .
O1W H12 O3W 0.82(2) 2.30(5) 2.955(8) 138(6) 7_747

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         0.946
_refine_diff_density_min         -0.883
_refine_diff_density_rms         0.170

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

data_1'
_database_code_depnum_ccdc_archive 'CCDC 711981'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H18 Cd3 N4 O14'
_chemical_formula_weight         851.56

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'
Cd Cd -0.8075 1.2024 '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

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                   14.319(3)
_cell_length_b                   11.0272(16)
_cell_length_c                   16.0721(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.962(17)
_cell_angle_gamma                90.00
_cell_volume                     2385.3(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    333(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.371
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1640
_exptl_absorpt_coefficient_mu    2.732
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6847
_exptl_absorpt_correction_T_max  0.7718
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      333(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  Oxford
_diffrn_measurement_method       '\w and \p scan'
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            4958
_diffrn_reflns_av_R_equivalents  0.1009
_diffrn_reflns_av_sigmaI/netI    0.1473
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.03
_diffrn_reflns_theta_max         27.00
_reflns_number_total             2550
_reflns_number_gt                1534
_reflns_threshold_expression     >2sigma(I)

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

_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^)+(0.0631P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    geom
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2550
_refine_ls_number_parameters     186
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1347
_refine_ls_R_factor_gt           0.0733
_refine_ls_wR_factor_ref         0.1626
_refine_ls_wR_factor_gt          0.1436
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.008
_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
Cd1 Cd 0.28808(7) 0.53433(8) -0.83803(5) 0.0298(3) Uani 1 1 d . . .
Cd2 Cd 0.0000 0.51665(11) -0.7500 0.0277(3) Uani 1 2 d S . .
N1 N 0.1466(7) 0.1382(10) -1.1413(5) 0.029(2) Uani 1 1 d . . .
N2 N 0.0948(7) 0.3370(9) -1.1672(5) 0.024(2) Uani 1 1 d . . .
C1 C 0.1587(9) 0.1334(12) -0.8272(6) 0.029(3) Uani 1 1 d . . .
C2 C 0.1365(9) 0.1923(10) -0.9164(6) 0.025(3) Uani 1 1 d . . .
C3 C 0.1522(9) 0.1263(11) -0.9843(6) 0.028(3) Uani 1 1 d . . .
H3A H 0.1728 0.0458 -0.9759 0.034 Uiso 1 1 calc R . .
C4 C 0.1365(9) 0.1830(11) -1.0643(6) 0.029(3) Uani 1 1 d . . .
C5 C 0.1207(8) 0.2349(11) -1.1980(6) 0.026(3) Uani 1 1 d . . .
H5A H 0.1212 0.2295 -1.2556 0.031 Uiso 1 1 calc R . .
C6 C 0.1050(8) 0.3045(10) -1.0779(6) 0.022(2) Uani 1 1 d . . .
C7 C 0.0906(8) 0.3725(10) -1.0108(6) 0.024(2) Uani 1 1 d . . .
H7A H 0.0708 0.4532 -1.0199 0.028 Uiso 1 1 calc R . .
C8 C 0.1064(9) 0.3175(11) -0.9304(6) 0.028(3) Uani 1 1 d . . .
C9 C 0.0820(9) 0.3903(10) -0.8607(6) 0.025(3) Uani 1 1 d . . .
O2 O 0.1877(7) 0.2033(8) -0.7591(4) 0.041(2) Uani 1 1 d . . .
O1 O 0.1535(7) 0.0238(8) -0.8214(5) 0.042(2) Uani 1 1 d . . .
O4 O 0.0072(7) 0.3611(8) -0.8424(5) 0.035(2) Uani 1 1 d . . .
O3 O 0.1324(7) 0.4831(8) -0.8300(5) 0.041(2) Uani 1 1 d . . .
O2W O 0.1947(9) 0.6404(12) -0.9570(6) 0.074(3) Uani 1 1 d . . .
H21 H 0.1812 0.6379 -1.0149 0.111 Uiso 1 1 d . . .
H22 H 0.1530 0.6891 -0.9493 0.111 Uiso 1 1 d . . .
O1W O 0.4256(8) 0.6228(10) -0.8709(7) 0.069(3) Uani 1 1 d . . .
H11 H 0.4405 0.6963 -0.8700 0.103 Uiso 1 1 d . . .
H12 H 0.4218 0.5910 -0.9186 0.103 Uiso 1 1 d . . .
O4W O 0.091(4) -0.159(5) -0.934(3) 0.079(14) Uani 0.25 1 d PU . .
O3W O 0.2764(13) -0.1220(14) -0.8740(8) 0.085(5) Uani 0.75 1 d PU . .
H31 H 0.2832 -0.1896 -0.8490 0.127 Uiso 1 1 d . . .
H32 H 0.2866 -0.0675 -0.8315 0.127 Uiso 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cd1 0.0425(6) 0.0273(5) 0.0223(4) -0.0063(4) 0.0146(3) 0.0005(4)
Cd2 0.0522(8) 0.0163(7) 0.0189(5) 0.000 0.0180(5) 0.000
N1 0.035(6) 0.041(7) 0.013(4) -0.007(4) 0.010(4) 0.004(5)
N2 0.026(6) 0.031(6) 0.025(4) -0.005(4) 0.021(4) -0.004(4)
C1 0.034(7) 0.040(8) 0.019(5) 0.008(5) 0.019(5) 0.006(6)
C2 0.046(8) 0.019(6) 0.015(4) 0.002(4) 0.017(5) -0.001(5)
C3 0.044(8) 0.021(7) 0.021(5) -0.011(5) 0.014(5) 0.005(5)
C4 0.041(8) 0.024(7) 0.023(5) -0.002(5) 0.012(5) 0.003(5)
C5 0.035(7) 0.033(7) 0.013(4) -0.002(4) 0.012(4) 0.002(5)
C6 0.031(7) 0.024(6) 0.020(5) 0.005(4) 0.017(4) -0.002(5)
C7 0.038(7) 0.017(6) 0.017(5) 0.008(4) 0.011(4) 0.005(5)
C8 0.045(8) 0.021(7) 0.023(5) -0.001(5) 0.018(5) 0.009(5)
C9 0.037(7) 0.027(7) 0.015(5) 0.008(5) 0.011(5) 0.017(5)
O2 0.078(7) 0.033(5) 0.014(3) -0.003(3) 0.019(4) 0.002(5)
O1 0.081(7) 0.024(5) 0.027(4) 0.012(4) 0.027(4) 0.006(5)
O4 0.058(6) 0.026(5) 0.036(4) -0.005(4) 0.034(4) -0.010(4)
O3 0.046(5) 0.041(6) 0.038(4) -0.027(4) 0.018(4) -0.015(4)
O2W 0.079(9) 0.078(9) 0.062(7) 0.017(6) 0.019(6) 0.001(7)
O1W 0.080(9) 0.041(7) 0.093(8) -0.018(6) 0.040(6) -0.025(6)
O4W 0.09(2) 0.05(2) 0.078(19) -0.003(16) 0.006(15) -0.014(16)
O3W 0.167(14) 0.056(9) 0.049(7) 0.027(7) 0.060(8) 0.051(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
Cd1 N1 2.195(10) 7_553 ?
Cd1 O2W 2.251(10) . ?
Cd1 O3 2.346(9) . ?
Cd1 O2 2.380(8) 4_553 ?
Cd1 O1 2.412(7) 4_553 ?
Cd1 O1W 2.412(10) . ?
Cd1 C1 2.728(10) 4_553 ?
Cd2 N2 2.232(9) 6_566 ?
Cd2 N2 2.232(9) 5_563 ?
Cd2 O4 2.294(8) . ?
Cd2 O4 2.294(8) 2_553 ?
N1 C5 1.369(14) . ?
N1 C4 1.385(12) . ?
N1 Cd1 2.195(10) 7_553 ?
N2 C5 1.333(14) . ?
N2 C6 1.437(12) . ?
N2 Cd2 2.232(9) 5_563 ?
C1 O1 1.216(15) . ?
C1 O2 1.286(13) . ?
C1 C2 1.507(13) . ?
C1 Cd1 2.728(10) 4_543 ?
C2 C3 1.393(13) . ?
C2 C8 1.441(16) . ?
C3 C4 1.377(15) . ?
C3 H3A 0.9300 . ?
C4 C6 1.407(16) . ?
C5 H5A 0.9300 . ?
C6 C7 1.385(14) . ?
C7 C8 1.375(13) . ?
C7 H7A 0.9300 . ?
C8 C9 1.513(14) . ?
C9 O4 1.245(14) . ?
C9 O3 1.253(14) . ?
O2 Cd1 2.380(8) 4_543 ?
O1 Cd1 2.412(7) 4_543 ?
O2W H21 0.8841 . ?
O2W H22 0.8429 . ?
O1W H11 0.8369 . ?
O1W H12 0.8269 . ?
O3W H31 0.8363 . ?
O3W H32 0.8835 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cd1 O2W 118.8(4) 7_553 . ?
N1 Cd1 O3 105.2(4) 7_553 . ?
O2W Cd1 O3 82.6(4) . . ?
N1 Cd1 O2 143.5(3) 7_553 4_553 ?
O2W Cd1 O2 93.5(4) . 4_553 ?
O3 Cd1 O2 94.6(3) . 4_553 ?
N1 Cd1 O1 96.2(3) 7_553 4_553 ?
O2W Cd1 O1 144.8(4) . 4_553 ?
O3 Cd1 O1 85.5(3) . 4_553 ?
O2 Cd1 O1 54.6(3) 4_553 4_553 ?
N1 Cd1 O1W 84.0(4) 7_553 . ?
O2W Cd1 O1W 84.1(4) . . ?
O3 Cd1 O1W 166.3(4) . . ?
O2 Cd1 O1W 83.1(3) 4_553 . ?
O1 Cd1 O1W 103.9(3) 4_553 . ?
N1 Cd1 C1 120.2(3) 7_553 4_553 ?
O2W Cd1 C1 120.4(4) . 4_553 ?
O3 Cd1 C1 89.9(3) . 4_553 ?
O2 Cd1 C1 28.1(3) 4_553 4_553 ?
O1 Cd1 C1 26.5(3) 4_553 4_553 ?
O1W Cd1 C1 94.2(3) . 4_553 ?
N2 Cd2 N2 87.4(5) 6_566 5_563 ?
N2 Cd2 O4 140.7(3) 6_566 . ?
N2 Cd2 O4 107.9(3) 5_563 . ?
N2 Cd2 O4 107.9(3) 6_566 2_553 ?
N2 Cd2 O4 140.7(3) 5_563 2_553 ?
O4 Cd2 O4 83.2(4) . 2_553 ?
C5 N1 C4 103.3(10) . . ?
C5 N1 Cd1 127.3(7) . 7_553 ?
C4 N1 Cd1 128.6(7) . 7_553 ?
C5 N2 C6 102.4(9) . . ?
C5 N2 Cd2 125.4(7) . 5_563 ?
C6 N2 Cd2 127.6(7) . 5_563 ?
O1 C1 O2 122.8(10) . . ?
O1 C1 C2 120.2(10) . . ?
O2 C1 C2 116.9(11) . . ?
O1 C1 Cd1 62.1(6) . 4_543 ?
O2 C1 Cd1 60.7(5) . 4_543 ?
C2 C1 Cd1 175.9(9) . 4_543 ?
C3 C2 C8 119.9(9) . . ?
C3 C2 C1 118.8(10) . . ?
C8 C2 C1 121.1(9) . . ?
C4 C3 C2 118.4(11) . . ?
C4 C3 H3A 120.8 . . ?
C2 C3 H3A 120.8 . . ?
C3 C4 N1 129.6(11) . . ?
C3 C4 C6 121.3(10) . . ?
N1 C4 C6 109.1(9) . . ?
N2 C5 N1 117.1(9) . . ?
N2 C5 H5A 121.4 . . ?
N1 C5 H5A 121.4 . . ?
C7 C6 C4 121.3(9) . . ?
C7 C6 N2 130.6(10) . . ?
C4 C6 N2 108.1(9) . . ?
C8 C7 C6 118.2(10) . . ?
C8 C7 H7A 120.9 . . ?
C6 C7 H7A 120.9 . . ?
C7 C8 C2 120.8(9) . . ?
C7 C8 C9 117.2(9) . . ?
C2 C8 C9 121.7(9) . . ?
O4 C9 O3 123.0(10) . . ?
O4 C9 C8 118.2(10) . . ?
O3 C9 C8 118.5(11) . . ?
C1 O2 Cd1 91.2(7) . 4_543 ?
C1 O1 Cd1 91.4(7) . 4_543 ?
C9 O4 Cd2 101.0(7) . . ?
C9 O3 Cd1 127.3(8) . . ?
Cd1 O2W H21 137.0 . . ?
Cd1 O2W H22 116.8 . . ?
H21 O2W H22 105.2 . . ?
Cd1 O1W H11 127.6 . . ?
Cd1 O1W H12 103.3 . . ?
H11 O1W H12 111.3 . . ?
H31 O3W H32 105.9 . . ?

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
O2W H21 O3W 0.88 2.08 2.892(15) 152.0 7_553
O1W H12 O4W 0.83 2.44 3.09(5) 137.1 7_553
O2W H22 O4W 0.84 1.96 2.76(5) 160.3 1_565
O3W H32 O1 0.88 2.21 2.722(17) 116.6 .

_diffrn_measured_fraction_theta_max 0.977
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.977
_refine_diff_density_max         1.306
_refine_diff_density_min         -1.660
_refine_diff_density_rms         0.244

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