# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 1041924'
_audit_update_record             
;
2016-05-31 deposited with the CCDC.
2016-06-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H21 Cd N4 O7.50'
_chemical_formula_weight         549.82

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'
Cd Cd -0.8075 1.2024 '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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pbcn
_symmetry_space_group_name_Hall  '-P 2n 2ab'

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

_cell_length_a                   15.8817(11)
_cell_length_b                   17.5053(15)
_cell_length_c                   17.8702(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4968.2(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    290(2)
_cell_measurement_reflns_used    4560
_cell_measurement_theta_min      3.04
_cell_measurement_theta_max      25.36

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2216
_exptl_absorpt_coefficient_mu    0.925
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.792
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_process_details   SADABS

_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  'Bruker Smart APEX 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            14721
_diffrn_reflns_av_R_equivalents  0.1203
_diffrn_reflns_av_sigmaI/netI    0.1292
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.04
_diffrn_reflns_theta_max         25.36
_reflns_number_total             4560
_reflns_number_gt                2141
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1902P)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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4502
_refine_ls_number_parameters     298
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1087
_refine_ls_R_factor_gt           0.0875
_refine_ls_wR_factor_ref         0.1917
_refine_ls_wR_factor_gt          0.1531
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_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 0.17999(4) 0.48595(4) 0.54122(4) 0.03789(19) Uani 1 1 d . . .
O1 O 0.0936(4) 0.5830(4) 0.4967(4) 0.054(2) Uani 1 1 d . . .
O2 O 0.1723(4) 0.6285(4) 0.5892(4) 0.057(2) Uani 1 1 d . . .
O3 O 0.1448(5) 0.4132(4) 0.4259(4) 0.059(2) Uani 1 1 d . . .
O4 O 0.2169(4) 0.3560(4) 0.5157(4) 0.0519(19) Uani 1 1 d . . .
O5 O 0.0488(4) 0.4442(4) 0.5920(4) 0.060(2) Uani 1 1 d . . .
H5A H 0.0318 0.4767 0.6240 0.090 Uiso 1 1 d R . .
H5B H 0.0128 0.4404 0.5570 0.090 Uiso 1 1 d R . .
N1 N -0.1902(4) 0.9818(4) 0.5097(5) 0.047(2) Uani 1 1 d . . .
N2 N -0.0812(5) 0.9101(4) 0.5341(4) 0.044(2) Uani 1 1 d . . .
N3 N 0.2219(5) 0.4680(5) 0.6617(4) 0.050(2) Uani 1 1 d . . .
N4 N 0.2456(5) 0.4045(5) 0.7663(4) 0.049(2) Uani 1 1 d . . .
C1 C -0.1358(7) 1.0223(7) 0.5520(6) 0.063(3) Uani 1 1 d . . .
H1 H -0.1445 1.0725 0.5670 0.075 Uiso 1 1 calc R . .
C2 C -0.1556(6) 0.9146(6) 0.4990(6) 0.053(3) Uani 1 1 d . . .
H2 H -0.1794 0.8755 0.4708 0.063 Uiso 1 1 calc R . .
C3 C -0.0672(7) 0.9804(6) 0.5698(8) 0.077(4) Uani 1 1 d . . .
H3 H -0.0214 0.9949 0.5989 0.092 Uiso 1 1 calc R . .
C4 C -0.0266(6) 0.8434(5) 0.5369(5) 0.043(2) Uani 1 1 d . . .
C5 C -0.0310(7) 0.7942(6) 0.4782(6) 0.051(3) Uani 1 1 d . . .
H5 H -0.0651 0.8052 0.4372 0.062 Uiso 1 1 calc R . .
C6 C 0.0220(6) 0.8289(6) 0.5982(6) 0.053(3) Uani 1 1 d . . .
H6 H 0.0237 0.8625 0.6385 0.064 Uiso 1 1 calc R . .
C7 C 0.0695(6) 0.7612(6) 0.5983(6) 0.058(3) Uani 1 1 d . . .
H7 H 0.1054 0.7510 0.6381 0.069 Uiso 1 1 calc R . .
C8 C 0.0162(6) 0.7270(6) 0.4802(6) 0.058(3) Uani 1 1 d . . .
H8 H 0.0152 0.6935 0.4398 0.070 Uiso 1 1 calc R . .
C9 C 0.0637(6) 0.7107(5) 0.5412(5) 0.041(2) Uani 1 1 d . . .
C10 C 0.1128(5) 0.6360(5) 0.5436(6) 0.040(2) Uani 1 1 d . . .
C11 C 0.1935(8) 0.5089(6) 0.7262(7) 0.069(4) Uani 1 1 d . . .
H11 H 0.1682 0.5568 0.7254 0.083 Uiso 1 1 calc R . .
C12 C 0.2529(6) 0.4062(6) 0.6892(5) 0.046(3) Uani 1 1 d . . .
H12 H 0.2772 0.3676 0.6608 0.056 Uiso 1 1 calc R . .
C13 C 0.2086(8) 0.4684(6) 0.7870(6) 0.065(3) Uani 1 1 d . . .
H13 H 0.1954 0.4825 0.8358 0.078 Uiso 1 1 calc R . .
C14 C 0.2646(6) 0.3386(6) 0.8136(5) 0.047(3) Uani 1 1 d . . .
C15 C 0.3336(7) 0.2935(7) 0.7990(6) 0.063(3) Uani 1 1 d . . .
H15 H 0.3692 0.3058 0.7595 0.076 Uiso 1 1 calc R . .
C16 C 0.2152(7) 0.3212(7) 0.8706(6) 0.067(3) Uani 1 1 d . . .
H16 H 0.1687 0.3518 0.8807 0.081 Uiso 1 1 calc R . .
C17 C 0.3505(7) 0.2295(6) 0.8431(6) 0.054(3) Uani 1 1 d . . .
H17 H 0.3971 0.1991 0.8329 0.065 Uiso 1 1 calc R . .
C18 C 0.2312(7) 0.2585(6) 0.9157(6) 0.064(3) Uani 1 1 d . . .
H18 H 0.1962 0.2478 0.9562 0.076 Uiso 1 1 calc R . .
C19 C 0.2991(6) 0.2121(5) 0.9004(5) 0.042(3) Uani 1 1 d . . .
C20 C 0.1856(6) 0.3572(6) 0.4511(6) 0.047(3) Uani 1 1 d . . .
O1W O 0.4359(6) 0.8219(5) 0.6979(5) 0.097(3) Uani 1 1 d . . .
H1WB H 0.4751 0.8239 0.6656 0.145 Uiso 1 1 d R . .
H1WC H 0.4016 0.8583 0.6905 0.145 Uiso 1 1 d R . .
O2W O 0.2913(5) 0.7383(5) 0.6225(4) 0.071(2) Uani 1 1 d . . .
H2WB H 0.3229 0.7219 0.6574 0.107 Uiso 1 1 d R . .
H2WC H 0.3208 0.7474 0.5839 0.107 Uiso 1 1 d R . .
O3W O 0.9926(5) 0.5704(6) 0.6723(5) 0.020(3) Uani 0.50 1 d P . .
H3WB H 1.0283 0.6025 0.6559 0.030 Uiso 0.50 1 d PR . .
H3WC H 1.0007 0.5632 0.7187 0.030 Uiso 0.50 1 d PR . .


_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 O1 2.323(7) . ?
Cd1 N3 2.275(8) . ?
Cd1 N1 2.323(7) 3_566 ?
Cd1 O5 2.388(7) . ?
Cd1 O4 2.392(7) . ?
Cd1 O3 2.486(7) . ?
Cd1 O2 2.642(7) . ?
O1 C10 1.288(11) . ?
O2 C10 1.255(11) . ?
O3 C20 1.259(12) . ?
O4 C20 1.256(11) . ?
O5 H5A 0.8501 . ?
O5 H5B 0.8500 . ?
N1 C1 1.349(13) . ?
N1 C2 1.312(12) . ?
N1 Cd1 2.323(7) 3_466 ?
N2 C2 1.340(12) . ?
N2 C3 1.404(13) . ?
N2 C4 1.456(12) . ?
N3 C12 1.286(12) . ?
N3 C11 1.430(14) . ?
N4 C13 1.317(13) . ?
N4 C12 1.383(12) . ?
N4 C14 1.460(12) . ?
C1 C3 1.351(15) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C4 C6 1.365(13) . ?
C4 C5 1.358(13) . ?
C5 C8 1.396(14) . ?
C5 H5 0.9300 . ?
C6 C7 1.404(14) . ?
C6 H6 0.9300 . ?
C7 C9 1.353(14) . ?
C7 H7 0.9300 . ?
C8 C9 1.356(13) . ?
C8 H8 0.9300 . ?
C9 C10 1.523(12) . ?
C11 C13 1.320(16) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.375(14) . ?
C14 C16 1.322(14) . ?
C15 C17 1.397(15) . ?
C15 H15 0.9300 . ?
C16 C18 1.385(15) . ?
C16 H16 0.9300 . ?
C17 C19 1.345(14) . ?
C17 H17 0.9300 . ?
C18 C19 1.378(14) . ?
C18 H18 0.9300 . ?
C19 C20 1.533(14) 2 ?
C20 C19 1.533(14) 2_554 ?
O1W H1WB 0.8500 . ?
O1W H1WC 0.8499 . ?
O2W H2WB 0.8500 . ?
O2W H2WC 0.8501 . ?
O3W H3WB 0.8500 . ?
O3W H3WC 0.8500 . ?

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
O1 Cd1 N3 126.7(3) . . ?
O1 Cd1 N1 102.2(3) . 3_566 ?
N3 Cd1 N1 98.3(3) . 3_566 ?
O1 Cd1 O5 80.7(2) . . ?
N3 Cd1 O5 81.5(3) . . ?
N1 Cd1 O5 176.2(3) 3_566 . ?
O1 Cd1 O4 140.7(2) . . ?
N3 Cd1 O4 88.7(3) . . ?
N1 Cd1 O4 86.5(3) 3_566 . ?
O5 Cd1 O4 89.7(2) . . ?
O1 Cd1 O3 87.6(2) . . ?
N3 Cd1 O3 141.2(3) . . ?
N1 Cd1 O3 90.0(3) 3_566 . ?
O5 Cd1 O3 87.8(2) . . ?
O4 Cd1 O3 53.8(2) . . ?
O1 Cd1 O2 52.7(2) . . ?
N3 Cd1 O2 80.6(3) . . ?
N1 Cd1 O2 86.5(2) 3_566 . ?
O5 Cd1 O2 97.2(2) . . ?
O4 Cd1 O2 166.2(2) . . ?
O3 Cd1 O2 138.0(2) . . ?
C10 O1 Cd1 99.5(5) . . ?
C10 O2 Cd1 85.6(5) . . ?
C20 O3 Cd1 89.2(6) . . ?
C20 O4 Cd1 93.6(6) . . ?
Cd1 O5 H5A 109.1 . . ?
Cd1 O5 H5B 109.4 . . ?
H5A O5 H5B 109.5 . . ?
C1 N1 C2 106.5(8) . . ?
C1 N1 Cd1 131.3(6) . 3_466 ?
C2 N1 Cd1 122.2(7) . 3_466 ?
C2 N2 C3 107.5(8) . . ?
C2 N2 C4 126.1(8) . . ?
C3 N2 C4 126.4(8) . . ?
C12 N3 C11 103.5(8) . . ?
C12 N3 Cd1 126.2(7) . . ?
C11 N3 Cd1 127.0(7) . . ?
C13 N4 C12 107.3(8) . . ?
C13 N4 C14 126.9(8) . . ?
C12 N4 C14 125.2(8) . . ?
N1 C1 C3 111.3(10) . . ?
N1 C1 H1 124.3 . . ?
C3 C1 H1 124.3 . . ?
N1 C2 N2 110.7(9) . . ?
N1 C2 H2 124.7 . . ?
N2 C2 H2 124.7 . . ?
C1 C3 N2 103.9(10) . . ?
C1 C3 H3 128.0 . . ?
N2 C3 H3 128.0 . . ?
C6 C4 C5 122.2(9) . . ?
C6 C4 N2 120.9(8) . . ?
C5 C4 N2 116.8(8) . . ?
C4 C5 C8 119.1(9) . . ?
C4 C5 H5 120.5 . . ?
C8 C5 H5 120.5 . . ?
C4 C6 C7 117.5(10) . . ?
C4 C6 H6 121.3 . . ?
C7 C6 H6 121.3 . . ?
C9 C7 C6 120.9(10) . . ?
C9 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
C5 C8 C9 119.8(10) . . ?
C5 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
C7 C9 C8 120.4(9) . . ?
C7 C9 C10 120.3(9) . . ?
C8 C9 C10 119.2(9) . . ?
O2 C10 O1 121.7(8) . . ?
O2 C10 C9 119.6(8) . . ?
O1 C10 C9 118.6(8) . . ?
C13 C11 N3 109.7(10) . . ?
C13 C11 H11 125.1 . . ?
N3 C11 H11 125.1 . . ?
N3 C12 N4 111.6(9) . . ?
N3 C12 H12 124.2 . . ?
N4 C12 H12 124.2 . . ?
N4 C13 C11 107.9(9) . . ?
N4 C13 H13 126.1 . . ?
C11 C13 H13 126.1 . . ?
C15 C14 C16 119.1(10) . . ?
C15 C14 N4 120.5(9) . . ?
C16 C14 N4 120.3(9) . . ?
C14 C15 C17 120.5(10) . . ?
C14 C15 H15 119.8 . . ?
C17 C15 H15 119.8 . . ?
C14 C16 C18 121.5(10) . . ?
C14 C16 H16 119.2 . . ?
C18 C16 H16 119.2 . . ?
C19 C17 C15 119.6(10) . . ?
C19 C17 H17 120.2 . . ?
C15 C17 H17 120.2 . . ?
C16 C18 C19 119.7(10) . . ?
C16 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C17 C19 C18 119.5(9) . . ?
C17 C19 C20 122.2(9) . 2 ?
C18 C19 C20 118.2(9) . 2 ?
O4 C20 O3 123.0(9) . . ?
O4 C20 C19 117.9(9) . 2_554 ?
O3 C20 C19 119.1(9) . 2_554 ?
H1WB O1W H1WC 109.5 . . ?
H2WB O2W H2WC 109.5 . . ?
H3WB O3W H3WC 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        25.36
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         3.610
_refine_diff_density_min         -2.213
_refine_diff_density_rms         0.225
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 1041925'
_audit_update_record             
;
2015-01-03 deposited with the CCDC.
2016-06-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H14 Cd N4 O4'
_chemical_formula_sum            'C20 H14 Cd N4 O4'
_chemical_formula_weight         486.75

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           Orthorhombic
_symmetry_space_group_name_H-M   'P n n a'
_symmetry_space_group_name_HALL  '-P 2a 2bc'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z'
'-x+1/2, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'x-1/2, -y-1/2, z-1/2'
'-x, y-1/2, z-1/2'

_cell_length_a                   13.846(3)
_cell_length_b                   16.556(3)
_cell_length_c                   8.2390(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1888.7(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2164
_cell_measurement_theta_min      3.13
_cell_measurement_theta_max      27.48

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.712
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             968
_exptl_absorpt_coefficient_mu    1.192
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.762
_exptl_absorpt_correction_T_max  0.807
_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  'Bruker Smart APEX 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            16758
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_av_sigmaI/netI    0.0314
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         3.13
_diffrn_reflns_theta_max         27.48
_reflns_number_total             2164
_reflns_number_gt                1665
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0455P)²+0.6304P] 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         2156
_refine_ls_number_parameters     132
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0318
_refine_ls_wR_factor_ref         0.0865
_refine_ls_wR_factor_gt          0.0816
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_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 0.740019(18) 0.2500 1.2500 0.04119(12) Uani 1 2 d S . .
O1 O 0.8146(2) 0.29211(17) 1.0185(3) 0.0981(10) Uani 1 1 d . . .
O2 O 0.8173(2) 0.38265(18) 1.2117(3) 0.0858(8) Uani 1 1 d . . .
N1 N 0.62433(18) 0.18120(14) 1.1124(3) 0.0587(6) Uani 1 1 d . . .
N2 N 0.58810(18) 0.10408(15) 0.9038(3) 0.0601(6) Uani 1 1 d . . .
C1 C 0.5442(2) 0.21193(18) 1.0360(3) 0.0562(7) Uani 1 1 d . . .
H1 H 0.5108 0.2580 1.0675 0.067 Uiso 1 1 calc R . .
C2 C 0.5216(2) 0.16470(18) 0.9077(3) 0.0606(8) Uani 1 1 d . . .
H2 H 0.4705 0.1721 0.8360 0.073 Uiso 1 1 calc R . .
C3 C 0.6484(2) 0.11625(19) 1.0308(3) 0.0615(8) Uani 1 1 d . . .
H3 H 0.7002 0.0829 1.0569 0.074 Uiso 1 1 calc R . .
C4 C 0.6004(2) 0.0413(2) 0.7852(4) 0.0594(8) Uani 1 1 d . . .
C5 C 0.6036(2) 0.0631(2) 0.6222(4) 0.0655(9) Uani 1 1 d . . .
H5 H 0.5930 0.1162 0.5905 0.079 Uiso 1 1 calc R . .
C6 C 0.6138(3) -0.0360(2) 0.8333(4) 0.0717(10) Uani 1 1 d . . .
H6 H 0.6098 -0.0496 0.9426 0.086 Uiso 1 1 calc R . .
C7 C 0.8296(2) 0.3629(2) 1.0670(4) 0.0690(10) Uani 1 1 d . . .
C8 C 0.8606(2) 0.4255(2) 0.9456(4) 0.0641(9) Uani 1 1 d . . .
C9 C 0.8769(2) 0.5035(2) 0.9924(4) 0.0704(10) Uani 1 1 d . . .
H9 H 0.8750 0.5170 1.1020 0.085 Uiso 1 1 calc R . .
C10 C 0.8661(3) 0.4047(2) 0.7824(4) 0.0755(11) Uani 1 1 d . . .
H10 H 0.8565 0.3514 0.7504 0.091 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N1 2.269(2) 4_557 ?
Cd1 N1 2.269(2) . ?
Cd1 O1 2.279(2) . ?
Cd1 O1 2.279(2) 4_557 ?
Cd1 O2 2.463(3) 4_557 ?
Cd1 O2 2.463(3) . ?
Cd1 C7 2.703(3) 4_557 ?
O2 C7 1.247(4) . ?
N1 C3 1.311(3) . ?
N1 C1 1.373(4) . ?
N2 C3 1.354(4) . ?
N2 C2 1.363(4) . ?
N2 C4 1.436(3) . ?
C1 C2 1.351(4) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C4 C6 1.354(5) . ?
C4 C5 1.391(4) . ?
C5 C9 1.391(4) 3_646 ?
C5 H5 0.9300 . ?
C6 C10 1.396(4) 3_646 ?
C6 H6 0.9300 . ?
C7 C8 1.504(4) . ?
C8 C9 1.366(5) . ?
C8 C10 1.391(5) . ?
C9 C5 1.391(4) 3_656 ?
C9 H9 0.9300 . ?
C10 C6 1.396(4) 3_656 ?
C10 H10 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
N1 Cd1 N1 90.19(12) 4_557 . ?
N1 Cd1 O1 125.78(10) 4_557 . ?
N1 Cd1 O1 93.17(11) . . ?
N1 Cd1 O1 93.17(11) 4_557 4_557 ?
N1 Cd1 O1 125.78(10) . 4_557 ?
O1 Cd1 O1 126.09(17) . 4_557 ?
N1 Cd1 O2 133.64(9) 4_557 4_557 ?
N1 Cd1 O2 85.59(9) . 4_557 ?
O1 Cd1 O2 100.56(9) . 4_557 ?
O1 Cd1 O2 54.76(10) 4_557 4_557 ?
N1 Cd1 O2 85.59(9) 4_557 . ?
N1 Cd1 O2 133.64(9) . . ?
O1 Cd1 O2 54.76(10) . . ?
O1 Cd1 O2 100.56(9) 4_557 . ?
O2 Cd1 O2 128.53(14) 4_557 . ?
N1 Cd1 C7 113.12(11) 4_557 4_557 ?
N1 Cd1 C7 104.80(10) . 4_557 ?
O1 Cd1 C7 118.06(10) . 4_557 ?
O1 Cd1 C7 27.56(11) 4_557 4_557 ?
O2 Cd1 C7 27.44(10) 4_557 4_557 ?
O2 Cd1 C7 119.27(9) . 4_557 ?
C7 O2 Cd1 87.1(2) . . ?
C3 N1 C1 105.9(2) . . ?
C3 N1 Cd1 119.2(2) . . ?
C1 N1 Cd1 127.83(19) . . ?
C3 N2 C2 106.8(2) . . ?
C3 N2 C4 124.1(3) . . ?
C2 N2 C4 129.0(3) . . ?
C2 C1 N1 109.4(2) . . ?
C2 C1 H1 125.3 . . ?
N1 C1 H1 125.3 . . ?
C1 C2 N2 106.7(3) . . ?
C1 C2 H2 126.6 . . ?
N2 C2 H2 126.6 . . ?
N1 C3 N2 111.2(3) . . ?
N1 C3 H3 124.4 . . ?
N2 C3 H3 124.4 . . ?
C6 C4 C5 121.5(3) . . ?
C6 C4 N2 120.1(3) . . ?
C5 C4 N2 118.3(3) . . ?
C9 C5 C4 118.6(3) 3_646 . ?
C9 C5 H5 120.7 3_646 . ?
C4 C5 H5 120.7 . . ?
C4 C6 C10 119.5(3) . 3_646 ?
C4 C6 H6 120.2 . . ?
C10 C6 H6 120.2 3_646 . ?
O2 C7 C8 119.6(4) . . ?
C9 C8 C10 119.9(3) . . ?
C9 C8 C7 120.7(3) . . ?
C10 C8 C7 119.2(4) . . ?
C8 C9 C5 120.6(3) . 3_656 ?
C8 C9 H9 119.7 . . ?
C5 C9 H9 119.7 3_656 . ?
C8 C10 C6 119.8(4) . 3_656 ?
C8 C10 H10 120.1 . . ?
C6 C10 H10 120.1 3_656 . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.116
_refine_diff_density_min         -0.233
_refine_diff_density_rms         0.075
