# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2007

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        'En-Qing Gao'
_publ_contact_author_address     
;
Department of Chemistry
East China Normal University
Shanghai
200062
CHINA
;

_publ_contact_author_email       EQGAO@CHEM.ECNU.EDU.CN

_publ_section_title              
;
Eight coordination with bis(bidentate) bridging
ligands: zeolitic topology versus square grid networks
;
loop_
_publ_author_name
'En-Qing Gao'
'Ai-Ling Cheng'
'Wei-Wei Sun'
'Qi Yue'
'Jian-Yong Zhang'

data_1
_database_code_depnum_ccdc_archive 'CCDC 666270'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H20 Cd N4 O11'
_chemical_formula_weight         484.70

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           cubic
_symmetry_space_group_name_H-M   Im-3m

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

_cell_length_a                   30.1740(10)
_cell_length_b                   30.1740(10)
_cell_length_c                   30.1740(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     27472.5(16)
_cell_formula_units_Z            48
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    80655
_cell_measurement_theta_min      3.395
_cell_measurement_theta_max      24.108

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             11712
_exptl_absorpt_coefficient_mu    1.003
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8641
_exptl_absorpt_correction_T_max  0.9063
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         '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_decay_%        ?
_diffrn_reflns_number            7232
_diffrn_reflns_av_R_equivalents  0.1381
_diffrn_reflns_av_sigmaI/netI    0.1124
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.44
_diffrn_reflns_theta_max         24.03
_reflns_number_total             2095
_reflns_number_gt                952
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_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^)+(0.0817P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2095
_refine_ls_number_parameters     148
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1556
_refine_ls_R_factor_gt           0.0540
_refine_ls_wR_factor_ref         0.1582
_refine_ls_wR_factor_gt          0.1280
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_restrained_S_all      0.959
_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 0.10487(2) 0.2500 0.39513(2) 0.0599(4) Uani 1 2 d S . .
C1 C 0.0000 0.2290(4) 0.3825(4) 0.062(3) Uani 1 2 d S . .
C2 C 0.0000 0.2755(4) 0.4031(3) 0.055(3) Uani 1 2 d S . .
C3 C 0.0394(3) 0.3343(3) 0.4288(3) 0.068(2) Uani 1 1 d . . .
H3A H 0.0663 0.3481 0.4350 0.081 Uiso 1 1 calc R . .
C4 C 0.0000 0.3561(4) 0.4384(4) 0.068(3) Uani 1 2 d S . .
H4A H 0.0000 0.3844 0.4508 0.082 Uiso 1 2 calc SR . .
C5 C 0.1636(3) 0.1636(3) 0.3760(3) 0.057(3) Uani 1 2 d S . .
C6 C 0.1975(3) 0.1975(3) 0.3939(4) 0.057(3) Uani 1 2 d S . .
C7 C 0.2118(3) 0.2680(3) 0.4148(3) 0.086(3) Uani 1 1 d . . .
H7A H 0.2028 0.2971 0.4198 0.103 Uiso 1 1 calc R . .
C8 C 0.2553(3) 0.2553(3) 0.4220(5) 0.094(4) Uani 1 2 d S . .
H8A H 0.2761 0.2761 0.4316 0.113 Uiso 1 2 calc SR . .
N1 N 0.0393(2) 0.2934(2) 0.4106(2) 0.0595(18) Uani 1 1 d . . .
N2 N 0.1832(2) 0.2381(2) 0.4009(2) 0.0704(19) Uani 1 1 d . . .
O1 O 0.03698(16) 0.21146(16) 0.37510(17) 0.0658(15) Uani 1 1 d . . .
O2 O 0.12535(17) 0.17734(15) 0.36993(17) 0.0612(15) Uani 1 1 d . . .
O3 O 0.2500 0.2500 0.2500 0.18(3) Uiso 0.50 12 d SP . .
O4 O 0.2073(13) 0.2073(13) 0.2777(17) 0.23(2) Uiso 0.29 2 d SP . .
O5 O 0.0000 0.0000 0.304(2) 0.22(2) Uiso 0.50 8 d SP . .
O6 O 0.0000 0.0000 0.254(2) 0.23(3) Uiso 0.50 8 d SP . .
O7 O -0.0539(5) 0.0539(5) 0.4302(7) 0.127(7) Uiso 0.50 2 d SP . .
O8 O -0.0202(5) 0.0738(5) 0.4314(6) 0.136(6) Uiso 0.50 1 d P . .
O9 O 0.0000 0.090(3) 0.403(4) 0.32(5) Uiso 0.25 2 d SP . .
O10 O 0.0452(7) 0.1203(6) 0.3507(7) 0.174(7) Uiso 0.50 1 d P . .
O11 O 0.0879(10) 0.0879(10) 0.3611(16) 0.277(17) Uiso 0.50 2 d SP . .
O12 O 0.0000 0.1266(11) 0.3503(12) 0.191(12) Uiso 0.50 2 d SP . .
O13 O 0.0255(10) 0.1372(10) 0.3207(10) 0.129(11) Uiso 0.25 1 d P . .
O14 O 0.1138(8) 0.0778(9) 0.3263(9) 0.175(10) Uiso 0.38 1 d P . .
O15 O 0.157(2) 0.157(2) 0.246(3) 0.32(4) Uiso 0.25 2 d SP . .
O16 O 0.1126(15) 0.1126(15) 0.241(2) 0.17(2) Uiso 0.25 2 d SP . .
O17 O 0.113(4) 0.113(4) 0.210(8) 0.30(10) Uiso 0.13 2 d SP . .
O18 O 0.271(2) 0.3499(19) 0.5000 0.20(2) Uiso 0.25 2 d SP . .
O19 O 0.2663(14) 0.3647(15) 0.4508(14) 0.213(16) Uiso 0.25 1 d P . .

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 0.0638(5) 0.0521(6) 0.0638(5) -0.0019(3) -0.0032(5) -0.0019(3)
C1 0.069(10) 0.063(10) 0.053(8) 0.018(7) 0.000 0.000
C2 0.081(10) 0.034(8) 0.052(8) -0.002(6) 0.000 0.000
C3 0.073(7) 0.058(6) 0.072(6) -0.005(5) -0.007(5) -0.004(5)
C4 0.088(10) 0.045(8) 0.072(9) -0.004(6) 0.000 0.000
C5 0.061(5) 0.061(5) 0.049(8) 0.009(5) 0.009(5) 0.003(8)
C6 0.055(4) 0.055(4) 0.060(8) 0.000(5) 0.000(5) -0.005(7)
C7 0.067(7) 0.059(6) 0.132(9) 0.000(6) -0.010(6) -0.016(6)
C8 0.081(7) 0.081(7) 0.122(13) -0.013(6) -0.013(6) -0.032(9)
N1 0.063(5) 0.040(4) 0.075(5) -0.009(4) -0.006(4) -0.002(4)
N2 0.065(5) 0.055(5) 0.091(5) 0.002(4) -0.004(4) -0.002(4)
O1 0.055(4) 0.053(3) 0.089(4) -0.011(3) -0.004(3) 0.002(3)
O2 0.056(4) 0.050(4) 0.078(4) -0.007(3) -0.001(3) 0.009(3)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N2 2.398(7) 48 ?
Cd1 N2 2.398(7) . ?
Cd1 O2 2.401(5) . ?
Cd1 O2 2.401(5) 48 ?
Cd1 N1 2.418(6) . ?
Cd1 N1 2.418(6) 48 ?
Cd1 O1 2.432(5) . ?
Cd1 O1 2.432(5) 48 ?
C1 O1 1.255(7) 52 ?
C1 O1 1.255(7) . ?
C1 C2 1.535(16) . ?
C2 N1 1.324(7) . ?
C2 N1 1.324(7) 52 ?
C3 N1 1.350(9) . ?
C3 C4 1.389(9) . ?
C3 H3A 0.9300 . ?
C4 C3 1.389(9) 52 ?
C4 H4A 0.9300 . ?
C5 O2 1.239(6) 62 ?
C5 O2 1.239(6) . ?
C5 C6 1.547(16) . ?
C6 N2 1.314(7) . ?
C6 N2 1.314(7) 62 ?
C7 N2 1.318(10) . ?
C7 C8 1.387(10) . ?
C7 H7A 0.9300 . ?
C8 C7 1.387(10) 62 ?
C8 H8A 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
N2 Cd1 N2 99.5(3) 48 . ?
N2 Cd1 O2 81.0(2) 48 . ?
N2 Cd1 O2 68.4(2) . . ?
N2 Cd1 O2 68.4(2) 48 48 ?
N2 Cd1 O2 81.0(2) . 48 ?
O2 Cd1 O2 132.1(2) . 48 ?
N2 Cd1 N1 92.9(2) 48 . ?
N2 Cd1 N1 150.9(2) . . ?
O2 Cd1 N1 140.0(2) . . ?
O2 Cd1 N1 79.3(2) 48 . ?
N2 Cd1 N1 150.9(2) 48 48 ?
N2 Cd1 N1 92.9(2) . 48 ?
O2 Cd1 N1 79.3(2) . 48 ?
O2 Cd1 N1 140.0(2) 48 48 ?
N1 Cd1 N1 88.7(3) . 48 ?
N2 Cd1 O1 76.5(2) 48 . ?
N2 Cd1 O1 141.0(2) . . ?
O2 Cd1 O1 72.63(17) . . ?
O2 Cd1 O1 129.75(17) 48 . ?
N1 Cd1 O1 67.6(2) . . ?
N1 Cd1 O1 77.36(19) 48 . ?
N2 Cd1 O1 141.0(2) 48 48 ?
N2 Cd1 O1 76.5(2) . 48 ?
O2 Cd1 O1 129.75(17) . 48 ?
O2 Cd1 O1 72.63(17) 48 48 ?
N1 Cd1 O1 77.36(19) . 48 ?
N1 Cd1 O1 67.6(2) 48 48 ?
O1 Cd1 O1 130.3(2) . 48 ?
O1 C1 O1 125.6(12) 52 . ?
O1 C1 C2 117.2(6) 52 . ?
O1 C1 C2 117.2(6) . . ?
N1 C2 N1 127.3(10) . 52 ?
N1 C2 C1 116.3(5) . . ?
N1 C2 C1 116.3(5) 52 . ?
N1 C3 C4 121.1(8) . . ?
N1 C3 H3A 119.5 . . ?
C4 C3 H3A 119.5 . . ?
C3 C4 C3 117.7(11) 52 . ?
C3 C4 H4A 121.2 52 . ?
C3 C4 H4A 121.2 . . ?
O2 C5 O2 127.1(11) 62 . ?
O2 C5 C6 116.5(6) 62 . ?
O2 C5 C6 116.5(6) . . ?
N2 C6 N2 125.8(11) . 62 ?
N2 C6 C5 117.1(5) . . ?
N2 C6 C5 117.1(5) 62 . ?
N2 C7 C8 118.7(10) . . ?
N2 C7 H7A 120.6 . . ?
C8 C7 H7A 120.6 . . ?
C7 C8 C7 119.9(12) 62 . ?
C7 C8 H8A 120.0 62 . ?
C7 C8 H8A 120.0 . . ?
C2 N1 C3 116.4(8) . . ?
C2 N1 Cd1 118.5(5) . . ?
C3 N1 Cd1 124.9(6) . . ?
C6 N2 C7 118.4(8) . . ?
C6 N2 Cd1 116.9(6) . . ?
C7 N2 Cd1 124.4(6) . . ?
C1 O1 Cd1 120.2(6) . . ?
C5 O2 Cd1 120.0(6) . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        24.03
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.544
_refine_diff_density_min         -0.465
_refine_diff_density_rms         0.090

data_2alpha
_database_code_depnum_ccdc_archive 'CCDC 666271'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H6 Cd N12'
_chemical_formula_weight         406.67

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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   I4(1)/amd

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+1/4, x+3/4, z+1/4'
'y+1/4, -x+1/4, z+3/4'
'-x+1/2, y, -z+1/2'
'x, -y, -z'
'y+1/4, x+3/4, -z+1/4'
'-y+1/4, -x+1/4, -z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+3/4, x+5/4, z+3/4'
'y+3/4, -x+3/4, z+5/4'
'-x+1, y+1/2, -z+1'
'x+1/2, -y+1/2, -z+1/2'
'y+3/4, x+5/4, -z+3/4'
'-y+3/4, -x+3/4, -z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-1/4, -x-3/4, -z-1/4'
'-y-1/4, x-1/4, -z-3/4'
'x-1/2, -y, z-1/2'
'-x, y, z'
'-y-1/4, -x-3/4, z-1/4'
'y-1/4, x-1/4, z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y+1/4, -x-1/4, -z+1/4'
'-y+1/4, x+1/4, -z-1/4'
'x, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'
'-y+1/4, -x-1/4, z+1/4'
'y+1/4, x+1/4, z-1/4'

_cell_length_a                   6.4690(3)
_cell_length_b                   6.4690(3)
_cell_length_c                   32.806(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1372.86(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    3642
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      27.47

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.968
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             792
_exptl_absorpt_coefficient_mu    1.612
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6886
_exptl_absorpt_correction_T_max  0.8554
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      273(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_decay_%        ?
_diffrn_reflns_number            3995
_diffrn_reflns_av_R_equivalents  0.0155
_diffrn_reflns_av_sigmaI/netI    0.0098
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         2.48
_diffrn_reflns_theta_max         27.47
_reflns_number_total             470
_reflns_number_gt                463
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_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^)+(0.0120P)^2^+1.8019P] 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     SHELXL
_refine_ls_extinction_coef       0.0112(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         470
_refine_ls_number_parameters     40
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0146
_refine_ls_R_factor_gt           0.0143
_refine_ls_wR_factor_ref         0.0347
_refine_ls_wR_factor_gt          0.0345
_refine_ls_goodness_of_fit_ref   1.161
_refine_ls_restrained_S_all      1.161
_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 -1.5000 1.2500 0.6250 0.02480(13) Uani 1 8 d S . .
C1 C -1.5000 0.7500 0.62217(8) 0.0246(5) Uani 1 4 d S . .
C2 C -1.5000 0.7500 0.66691(8) 0.0246(5) Uani 1 4 d S . .
C3 C -1.5000 0.9312(4) 0.72556(6) 0.0420(6) Uani 1 2 d S . .
H3A H -1.5000 1.0557 0.7397 0.050 Uiso 1 2 calc SR . .
C4 C -1.5000 0.7500 0.74700(10) 0.0453(9) Uani 1 4 d S . .
H4A H -1.5000 0.7500 0.7753 0.054 Uiso 1 4 calc SR . .
N1 N -1.5000 0.9190(3) 0.59950(5) 0.0303(4) Uani 1 2 d S . .
N2 N -1.5000 0.8509(3) 0.56055(5) 0.0381(4) Uani 1 2 d S . .
N3 N -1.5000 0.9344(3) 0.68477(5) 0.0319(4) Uani 1 2 d S . .

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 0.02163(14) 0.02163(14) 0.03114(18) 0.000 0.000 0.000
C1 0.0290(14) 0.0212(12) 0.0238(12) 0.000 0.000 0.000
C2 0.0228(13) 0.0272(14) 0.0237(12) 0.000 0.000 0.000
C3 0.0485(13) 0.0487(14) 0.0289(10) -0.0124(10) 0.000 0.000
C4 0.047(2) 0.067(2) 0.0222(13) 0.000 0.000 0.000
N1 0.0442(10) 0.0249(9) 0.0219(7) 0.0011(7) 0.000 0.000
N2 0.0605(13) 0.0313(10) 0.0224(8) 0.0011(7) 0.000 0.000
N3 0.0381(10) 0.0296(9) 0.0279(8) -0.0051(7) 0.000 0.000

_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 2.2986(18) 20_587 ?
Cd1 N1 2.2986(18) 27_256 ?
Cd1 N1 2.2986(17) . ?
Cd1 N1 2.2986(17) 10_174 ?
Cd1 N3 2.8309(18) . ?
C1 N1 1.323(2) . ?
C1 N1 1.323(2) 10_164 ?
C1 C2 1.468(4) . ?
C2 N3 1.329(2) 10_164 ?
C2 N3 1.329(2) . ?
C3 N3 1.338(3) . ?
C3 C4 1.367(3) . ?
C3 H3A 0.9300 . ?
C4 C3 1.367(3) 10_164 ?
C4 H4A 0.9300 . ?
N1 N2 1.352(2) . ?
N2 N2 1.305(4) 10_164 ?

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 N1 137.31(8) 20_587 27_256 ?
N1 Cd1 N1 97.61(3) 20_587 . ?
N1 Cd1 N1 97.61(3) 27_256 . ?
N1 Cd1 N1 97.61(3) 20_587 10_174 ?
N1 Cd1 N1 97.61(3) 27_256 10_174 ?
N1 Cd1 N1 137.31(8) . 10_174 ?
N1 Cd1 N3 75.40(3) 20_587 . ?
N1 Cd1 N3 75.40(3) 27_256 . ?
N1 Cd1 N3 65.19(5) . . ?
N1 Cd1 N3 157.50(5) 10_174 . ?
N1 C1 N1 111.5(2) . 10_164 ?
N1 C1 C2 124.23(12) . . ?
N1 C1 C2 124.23(12) 10_164 . ?
N3 C2 N3 127.7(3) 10_164 . ?
N3 C2 C1 116.16(13) 10_164 . ?
N3 C2 C1 116.16(13) . . ?
N3 C3 C4 121.8(2) . . ?
N3 C3 H3A 119.1 . . ?
C4 C3 H3A 119.1 . . ?
C3 C4 C3 118.1(3) . 10_164 ?
C3 C4 H4A 121.0 . . ?
C3 C4 H4A 121.0 10_164 . ?
C1 N1 N2 105.18(17) . . ?
C1 N1 Cd1 124.43(13) . . ?
N2 N1 Cd1 130.39(13) . . ?
N2 N2 N1 109.05(11) 10_164 . ?
C2 N3 C3 115.3(2) . . ?
C2 N3 Cd1 109.99(13) . . ?
C3 N3 Cd1 134.72(16) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 N3 180.000(1) . . . 10_164 ?
N1 C1 C2 N3 0.000(1) 10_164 . . 10_164 ?
N1 C1 C2 N3 0.000(1) . . . . ?
N1 C1 C2 N3 180.000(1) 10_164 . . . ?
N3 C3 C4 C3 0.000(4) . . . 10_164 ?
N1 C1 N1 N2 0.000(1) 10_164 . . . ?
C2 C1 N1 N2 180.000(1) . . . . ?
N1 C1 N1 Cd1 180.0 10_164 . . . ?
C2 C1 N1 Cd1 0.000(1) . . . . ?
N1 Cd1 N1 C1 70.00(3) 20_587 . . . ?
N1 Cd1 N1 C1 -70.00(3) 27_256 . . . ?
N1 Cd1 N1 C1 180.0 10_174 . . . ?
N3 Cd1 N1 C1 0.0 . . . . ?
N1 Cd1 N1 N2 -110.00(3) 20_587 . . . ?
N1 Cd1 N1 N2 110.00(3) 27_256 . . . ?
N1 Cd1 N1 N2 0.000(2) 10_174 . . . ?
N3 Cd1 N1 N2 180.000(2) . . . . ?
C1 N1 N2 N2 0.000(2) . . . 10_164 ?
Cd1 N1 N2 N2 180.000(1) . . . 10_164 ?
N3 C2 N3 C3 0.000(3) 10_164 . . . ?
C1 C2 N3 C3 180.000(2) . . . . ?
N3 C2 N3 Cd1 180.0 10_164 . . . ?
C1 C2 N3 Cd1 0.000(1) . . . . ?
C4 C3 N3 C2 0.000(3) . . . . ?
C4 C3 N3 Cd1 180.000(2) . . . . ?
N1 Cd1 N3 C2 -105.74(3) 20_587 . . . ?
N1 Cd1 N3 C2 105.74(3) 27_256 . . . ?
N1 Cd1 N3 C2 0.0 . . . . ?
N1 Cd1 N3 C2 180.000(1) 10_174 . . . ?
N1 Cd1 N3 C3 74.26(3) 20_587 . . . ?
N1 Cd1 N3 C3 -74.26(3) 27_256 . . . ?
N1 Cd1 N3 C3 180.000(3) . . . . ?
N1 Cd1 N3 C3 0.000(3) 10_174 . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.286
_refine_diff_density_min         -0.212
_refine_diff_density_rms         0.058