# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1057692'
_audit_update_record             
;
2015-04-03 deposited with the CCDC.
2015-05-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '[Cd(C15H12N6)(C8H4O5)](H2O)'
_chemical_formula_sum            'C23 H18 Cd N6 O6'
_chemical_formula_weight         586.83

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           Tetragonal
_symmetry_space_group_name_H-M   'P4(1) '
_symmetry_space_group_name_Hall  'P 4w'

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

_cell_length_a                   9.042(3)
_cell_length_b                   9.042(3)
_cell_length_c                   27.231(19)
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_volume                     2226.3(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9947
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      28.36

_exptl_crystal_description       needle-like
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.751
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1176
_exptl_absorpt_coefficient_mu    1.036
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7744
_exptl_absorpt_correction_T_max  0.8274
_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13342
_diffrn_reflns_av_R_equivalents  0.0176
_diffrn_reflns_av_sigmaI/netI    0.0215
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.25
_diffrn_reflns_theta_max         25.98
_reflns_number_total             3800
_reflns_number_gt                3722
_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, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker 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)+(0.0362P)²+0.8327P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.004(19)
_refine_ls_number_reflns         3800
_refine_ls_number_parameters     321
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0211
_refine_ls_R_factor_gt           0.0206
_refine_ls_wR_factor_ref         0.0588
_refine_ls_wR_factor_gt          0.0585
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_restrained_S_all      1.100
_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 0.18552(2) 0.38249(2) 0.199675(10) 0.021 Uani 1 1 d . . .
C1 C 0.4883(4) -0.2025(3) 0.30977(12) 0.0257(7) Uani 1 1 d . . .
H1 H 0.4166 -0.1750 0.3325 0.031 Uiso 1 1 calc R . .
C2 C 0.5299(4) -0.1083(3) 0.27268(13) 0.0262(7) Uani 1 1 d . . .
C3 C 0.6380(4) -0.1435(4) 0.23874(13) 0.0272(7) Uani 1 1 d . . .
H3 H 0.6637 -0.0776 0.2139 0.033 Uiso 1 1 calc R . .
C4 C 0.7070(4) -0.2800(4) 0.24278(12) 0.0258(6) Uani 1 1 d . . .
C5 C 0.6652(4) -0.3809(3) 0.27910(12) 0.0260(7) Uani 1 1 d . . .
H5 H 0.7096 -0.4735 0.2809 0.031 Uiso 1 1 calc R . .
C6 C 0.5566(3) -0.3406(3) 0.31237(12) 0.0238(6) Uani 1 1 d . . .
C7 C 0.3868(4) 0.0919(4) 0.23068(14) 0.0327(8) Uani 1 1 d . . .
H7 H 0.3785 0.0468 0.2001 0.039 Uiso 1 1 calc R . .
C8 C 0.3656(4) 0.2460(4) 0.29024(14) 0.0364(8) Uani 1 1 d . . .
H8 H 0.3385 0.3290 0.3083 0.044 Uiso 1 1 calc R . .
C9 C 0.4467(4) 0.1310(4) 0.30748(13) 0.0350(8) Uani 1 1 d . . .
H9 H 0.4861 0.1205 0.3388 0.042 Uiso 1 1 calc R . .
C10 C 0.8780(3) -0.4513(3) 0.20016(15) 0.0292(6) Uani 1 1 d . . .
H10 H 0.8365 -0.5391 0.2114 0.035 Uiso 1 1 calc R . .
C11 C 1.0196(4) -0.2963(4) 0.16429(15) 0.0396(9) Uani 1 1 d . . .
H11 H 1.0967 -0.2572 0.1458 0.048 Uiso 1 1 calc R . .
C12 C 0.9148(4) -0.2160(4) 0.18694(14) 0.0366(8) Uani 1 1 d . . .
H12 H 0.9053 -0.1136 0.1868 0.044 Uiso 1 1 calc R . .
C13 C 0.4449(3) 0.4028(4) 0.11811(13) 0.0276(7) Uani 1 1 d . . .
H13 H 0.4214 0.3079 0.1075 0.033 Uiso 1 1 calc R . .
C14 C 0.5578(4) 0.6169(4) 0.12602(13) 0.0294(7) Uani 1 1 d . . .
H14 H 0.6232 0.6955 0.1223 0.035 Uiso 1 1 calc R . .
C15 C 0.4426(4) 0.6086(4) 0.15782(13) 0.0304(7) Uani 1 1 d . . .
H15 H 0.4153 0.6821 0.1799 0.036 Uiso 1 1 calc R . .
C16 C 0.1341(4) 0.5817(5) 0.27810(15) 0.0451(11) Uani 1 1 d . . .
C17 C 0.0608(4) 0.6964(4) 0.31064(14) 0.0337(8) Uani 1 1 d . . .
C18 C 0.0745(4) 0.8453(5) 0.29981(14) 0.0381(8) Uani 1 1 d . . .
H18 H 0.1369 0.8751 0.2745 0.046 Uiso 1 1 calc R . .
C19 C -0.0037(5) 0.9506(4) 0.32623(16) 0.0390(9) Uani 1 1 d . . .
H19 H 0.0043 1.0501 0.3180 0.062(15) Uiso 1 1 calc R . .
C20 C -0.0941(4) 0.9074(4) 0.36496(13) 0.0298(7) Uani 1 1 d . . .
C21 C -0.1045(4) 0.7588(4) 0.37728(13) 0.0334(8) Uani 1 1 d . . .
H21 H -0.1614 0.7297 0.4040 0.040 Uiso 1 1 calc R . .
C22 C -0.0296(4) 0.6530(4) 0.34951(15) 0.0352(8) Uani 1 1 d . . .
C23 C 0.0200(4) 0.1818(4) 0.14366(15) 0.0354(8) Uani 1 1 d . . .
N1 N 0.3299(3) 0.2207(3) 0.24207(11) 0.0295(6) Uani 1 1 d . . .
N2 N 0.4586(3) 0.0342(3) 0.26942(10) 0.0250(6) Uani 1 1 d . . .
N3 N 0.9966(3) -0.4435(3) 0.17231(12) 0.0339(7) Uani 1 1 d . . .
N4 N 0.8245(3) -0.3157(3) 0.21029(10) 0.0275(6) Uani 1 1 d . . .
N5 N 0.5585(3) 0.4852(3) 0.10023(10) 0.0243(6) Uani 1 1 d . . .
N6 N 0.3729(3) 0.4752(3) 0.15239(10) 0.0263(6) Uani 1 1 d . . .
O1 O 0.2320(3) 0.6190(4) 0.24886(12) 0.0575(9) Uani 1 1 d . . .
O2 O 0.0872(3) 0.4493(3) 0.28164(11) 0.0500(7) Uani 1 1 d . . .
O3 O -0.0127(3) 0.2206(3) 0.18715(10) 0.0442(7) Uani 1 1 d . . .
O4 O -0.0483(4) 0.5052(4) 0.36033(15) 0.0660(10) Uani 1 1 d . . .
H4 H 0.0097 0.4558 0.3440 0.079 Uiso 1 1 calc R . .
O5 O 0.2468(5) 0.2263(5) 0.01946(19) 0.0893(15) Uani 1 1 d . . .
O6 O 0.1389(3) 0.2184(3) 0.12376(13) 0.0506(7) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N1 2.276(3) . ?
Cd1 N6 2.287(3) . ?
Cd1 O3 2.339(3) . ?
Cd1 N3 2.439(3) 1_465 ?
Cd1 O2 2.477(3) . ?
Cd1 O1 2.558(4) . ?
Cd1 O6 2.579(3) . ?
C1 C2 1.374(5) . ?
C1 C6 1.395(4) . ?
C2 C3 1.382(5) . ?
C2 N2 1.444(4) . ?
C3 C4 1.387(4) . ?
C4 C5 1.398(5) . ?
C4 N4 1.419(4) . ?
C5 C6 1.385(5) . ?
C6 N5 1.428(4) 3_645 ?
C7 N1 1.310(4) . ?
C7 N2 1.344(5) . ?
C8 C9 1.356(5) . ?
C8 N1 1.370(5) . ?
C9 N2 1.361(5) . ?
C10 N3 1.315(5) . ?
C10 N4 1.347(4) . ?
C11 C12 1.344(5) . ?
C11 N3 1.365(5) . ?
C12 N4 1.373(4) . ?
C13 N6 1.313(4) . ?
C13 N5 1.359(4) . ?
C14 C15 1.357(5) . ?
C14 N5 1.383(4) . ?
C15 N6 1.369(4) . ?
C16 O1 1.237(6) . ?
C16 O2 1.274(6) . ?
C16 C17 1.516(5) . ?
C17 C18 1.384(6) . ?
C17 C22 1.394(6) . ?
C18 C19 1.387(5) . ?
C19 C20 1.390(5) . ?
C20 C21 1.389(5) . ?
C20 C23 1.508(5) 3_565 ?
C21 C22 1.395(5) . ?
C22 O4 1.379(5) . ?
C23 O6 1.249(5) . ?
C23 O3 1.270(5) . ?
C23 C20 1.508(5) 4_454 ?
N3 Cd1 2.439(3) 1_645 ?
N5 C6 1.428(4) 4_664 ?

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 N6 95.53(11) . . ?
N1 Cd1 O3 96.39(10) . . ?
N6 Cd1 O3 135.63(10) . . ?
N1 Cd1 N3 166.32(10) . 1_465 ?
N6 Cd1 N3 96.34(10) . 1_465 ?
O3 Cd1 N3 79.76(10) . 1_465 ?
N1 Cd1 O2 84.58(10) . . ?
N6 Cd1 O2 133.12(11) . . ?
O3 Cd1 O2 90.53(10) . . ?
N3 Cd1 O2 82.34(10) 1_465 . ?
N1 Cd1 O1 100.23(11) . . ?
N6 Cd1 O1 82.33(10) . . ?
O3 Cd1 O1 136.50(10) . . ?
N3 Cd1 O1 74.69(11) 1_465 . ?
O2 Cd1 O1 51.93(11) . . ?
N1 Cd1 O6 97.50(11) . . ?
N6 Cd1 O6 83.15(10) . . ?
O3 Cd1 O6 52.98(10) . . ?
N3 Cd1 O6 90.67(11) 1_465 . ?
O2 Cd1 O6 143.50(10) . . ?
O1 Cd1 O6 158.03(11) . . ?
C2 C1 C6 118.1(3) . . ?
C1 C2 C3 122.9(3) . . ?
C1 C2 N2 118.4(3) . . ?
C3 C2 N2 118.7(3) . . ?
C2 C3 C4 118.0(3) . . ?
C3 C4 C5 121.0(3) . . ?
C3 C4 N4 119.3(3) . . ?
C5 C4 N4 119.7(3) . . ?
C6 C5 C4 118.9(3) . . ?
C5 C6 C1 121.1(3) . . ?
C5 C6 N5 119.5(3) . 3_645 ?
C1 C6 N5 119.5(3) . 3_645 ?
N1 C7 N2 110.4(3) . . ?
C9 C8 N1 109.3(3) . . ?
C8 C9 N2 105.8(3) . . ?
N3 C10 N4 111.2(3) . . ?
C12 C11 N3 110.3(3) . . ?
C11 C12 N4 106.1(3) . . ?
N6 C13 N5 110.9(3) . . ?
C15 C14 N5 106.2(3) . . ?
C14 C15 N6 109.5(3) . . ?
O1 C16 O2 122.9(4) . . ?
O1 C16 C17 120.2(4) . . ?
O2 C16 C17 116.9(4) . . ?
C18 C17 C22 119.2(3) . . ?
C18 C17 C16 120.1(4) . . ?
C22 C17 C16 120.5(4) . . ?
C17 C18 C19 120.8(4) . . ?
C18 C19 C20 120.1(3) . . ?
C21 C20 C19 119.6(3) . . ?
C21 C20 C23 119.5(3) . 3_565 ?
C19 C20 C23 120.9(3) . 3_565 ?
C20 C21 C22 120.0(3) . . ?
O4 C22 C17 120.5(3) . . ?
O4 C22 C21 119.3(4) . . ?
C17 C22 C21 120.2(4) . . ?
O6 C23 O3 122.1(3) . . ?
O6 C23 C20 119.7(4) . 4_454 ?
O3 C23 C20 118.1(3) . 4_454 ?
C7 N1 C8 106.4(3) . . ?
C7 N1 Cd1 132.6(3) . . ?
C8 N1 Cd1 120.9(2) . . ?
C7 N2 C9 108.0(3) . . ?
C7 N2 C2 127.6(3) . . ?
C9 N2 C2 124.2(3) . . ?
C10 N3 C11 105.6(3) . . ?
C10 N3 Cd1 111.1(2) . 1_645 ?
C11 N3 Cd1 124.8(2) . 1_645 ?
C10 N4 C12 106.8(3) . . ?
C10 N4 C4 127.1(3) . . ?
C12 N4 C4 125.8(3) . . ?
C13 N5 C14 106.7(3) . . ?
C13 N5 C6 126.6(3) . 4_664 ?
C14 N5 C6 126.7(3) . 4_664 ?
C13 N6 C15 106.7(3) . . ?
C13 N6 Cd1 125.8(2) . . ?
C15 N6 Cd1 127.1(2) . . ?
C16 O1 Cd1 89.5(3) . . ?
C16 O2 Cd1 92.4(3) . . ?
C23 O3 Cd1 97.5(2) . . ?
C23 O6 Cd1 86.9(2) . . ?

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 C1 C2 C3 -1.3(5) . . . . ?
C6 C1 C2 N2 179.3(3) . . . . ?
C1 C2 C3 C4 -0.2(5) . . . . ?
N2 C2 C3 C4 179.1(3) . . . . ?
C2 C3 C4 C5 2.0(5) . . . . ?
C2 C3 C4 N4 -176.3(3) . . . . ?
C3 C4 C5 C6 -2.2(5) . . . . ?
N4 C4 C5 C6 176.1(3) . . . . ?
C4 C5 C6 C1 0.6(5) . . . . ?
C4 C5 C6 N5 -178.8(3) . . . 3_645 ?
C2 C1 C6 C5 1.1(5) . . . . ?
C2 C1 C6 N5 -179.5(3) . . . 3_645 ?
N1 C8 C9 N2 -0.7(4) . . . . ?
N3 C11 C12 N4 0.7(5) . . . . ?
N5 C14 C15 N6 0.2(4) . . . . ?
O1 C16 C17 C18 16.2(5) . . . . ?
O2 C16 C17 C18 -161.9(4) . . . . ?
O1 C16 C17 C22 -168.5(4) . . . . ?
O2 C16 C17 C22 13.4(5) . . . . ?
C22 C17 C18 C19 -1.8(6) . . . . ?
C16 C17 C18 C19 173.5(4) . . . . ?
C17 C18 C19 C20 1.8(6) . . . . ?
C18 C19 C20 C21 0.6(6) . . . . ?
C18 C19 C20 C23 -179.1(3) . . . 3_565 ?
C19 C20 C21 C22 -2.8(5) . . . . ?
C23 C20 C21 C22 176.9(3) 3_565 . . . ?
C18 C17 C22 O4 178.3(4) . . . . ?
C16 C17 C22 O4 3.0(5) . . . . ?
C18 C17 C22 C21 -0.4(6) . . . . ?
C16 C17 C22 C21 -175.7(3) . . . . ?
C20 C21 C22 O4 -176.0(3) . . . . ?
C20 C21 C22 C17 2.7(5) . . . . ?
N2 C7 N1 C8 -0.6(4) . . . . ?
N2 C7 N1 Cd1 -176.6(2) . . . . ?
C9 C8 N1 C7 0.8(5) . . . . ?
C9 C8 N1 Cd1 177.4(3) . . . . ?
N6 Cd1 N1 C7 -77.1(4) . . . . ?
O3 Cd1 N1 C7 60.0(4) . . . . ?
N3 Cd1 N1 C7 132.8(5) 1_465 . . . ?
O2 Cd1 N1 C7 150.0(4) . . . . ?
O1 Cd1 N1 C7 -160.3(3) . . . . ?
O6 Cd1 N1 C7 6.6(4) . . . . ?
N6 Cd1 N1 C8 107.3(3) . . . . ?
O3 Cd1 N1 C8 -115.5(3) . . . . ?
N3 Cd1 N1 C8 -42.8(6) 1_465 . . . ?
O2 Cd1 N1 C8 -25.6(3) . . . . ?
O1 Cd1 N1 C8 24.1(3) . . . . ?
O6 Cd1 N1 C8 -168.9(3) . . . . ?
N1 C7 N2 C9 0.1(4) . . . . ?
N1 C7 N2 C2 176.8(3) . . . . ?
C8 C9 N2 C7 0.4(4) . . . . ?
C8 C9 N2 C2 -176.5(3) . . . . ?
C1 C2 N2 C7 -124.5(4) . . . . ?
C3 C2 N2 C7 56.2(5) . . . . ?
C1 C2 N2 C9 51.7(5) . . . . ?
C3 C2 N2 C9 -127.7(4) . . . . ?
N4 C10 N3 C11 0.0(4) . . . . ?
N4 C10 N3 Cd1 138.0(2) . . . 1_645 ?
C12 C11 N3 C10 -0.4(5) . . . . ?
C12 C11 N3 Cd1 -130.9(3) . . . 1_645 ?
N3 C10 N4 C12 0.5(4) . . . . ?
N3 C10 N4 C4 -173.6(3) . . . . ?
C11 C12 N4 C10 -0.7(4) . . . . ?
C11 C12 N4 C4 173.5(3) . . . . ?
C3 C4 N4 C10 -161.7(3) . . . . ?
C5 C4 N4 C10 20.0(5) . . . . ?
C3 C4 N4 C12 25.3(5) . . . . ?
C5 C4 N4 C12 -153.0(3) . . . . ?
N6 C13 N5 C14 1.1(4) . . . . ?
N6 C13 N5 C6 -179.2(3) . . . 4_664 ?
C15 C14 N5 C13 -0.8(4) . . . . ?
C15 C14 N5 C6 179.6(3) . . . 4_664 ?
N5 C13 N6 C15 -1.0(4) . . . . ?
N5 C13 N6 Cd1 -174.2(2) . . . . ?
C14 C15 N6 C13 0.5(4) . . . . ?
C14 C15 N6 Cd1 173.6(2) . . . . ?
N1 Cd1 N6 C13 68.1(3) . . . . ?
O3 Cd1 N6 C13 -36.9(3) . . . . ?
N3 Cd1 N6 C13 -118.7(3) 1_465 . . . ?
O2 Cd1 N6 C13 155.9(3) . . . . ?
O1 Cd1 N6 C13 167.7(3) . . . . ?
O6 Cd1 N6 C13 -28.8(3) . . . . ?
N1 Cd1 N6 C15 -103.8(3) . . . . ?
O3 Cd1 N6 C15 151.2(3) . . . . ?
N3 Cd1 N6 C15 69.4(3) 1_465 . . . ?
O2 Cd1 N6 C15 -16.0(3) . . . . ?
O1 Cd1 N6 C15 -4.2(3) . . . . ?
O6 Cd1 N6 C15 159.3(3) . . . . ?
O2 C16 O1 Cd1 18.5(4) . . . . ?
C17 C16 O1 Cd1 -159.5(3) . . . . ?
N1 Cd1 O1 C16 -84.8(2) . . . . ?
N6 Cd1 O1 C16 -179.0(2) . . . . ?
O3 Cd1 O1 C16 26.0(3) . . . . ?
N3 Cd1 O1 C16 82.2(2) 1_465 . . . ?
O2 Cd1 O1 C16 -10.0(2) . . . . ?
O6 Cd1 O1 C16 131.9(3) . . . . ?
O1 C16 O2 Cd1 -19.2(4) . . . . ?
C17 C16 O2 Cd1 158.9(3) . . . . ?
N1 Cd1 O2 C16 117.3(2) . . . . ?
N6 Cd1 O2 C16 24.8(3) . . . . ?
O3 Cd1 O2 C16 -146.4(2) . . . . ?
N3 Cd1 O2 C16 -66.8(2) 1_465 . . . ?
O1 Cd1 O2 C16 9.7(2) . . . . ?
O6 Cd1 O2 C16 -147.5(2) . . . . ?
O6 C23 O3 Cd1 7.8(4) . . . . ?
C20 C23 O3 Cd1 -169.6(3) 4_454 . . . ?
N1 Cd1 O3 C23 -98.6(2) . . . . ?
N6 Cd1 O3 C23 6.1(3) . . . . ?
N3 Cd1 O3 C23 94.7(2) 1_465 . . . ?
O2 Cd1 O3 C23 176.8(2) . . . . ?
O1 Cd1 O3 C23 149.2(2) . . . . ?
O6 Cd1 O3 C23 -4.0(2) . . . . ?
O3 C23 O6 Cd1 -7.0(4) . . . . ?
C20 C23 O6 Cd1 170.3(3) 4_454 . . . ?
N1 Cd1 O6 C23 96.4(2) . . . . ?
N6 Cd1 O6 C23 -168.9(2) . . . . ?
O3 Cd1 O6 C23 4.1(2) . . . . ?
N3 Cd1 O6 C23 -72.6(2) 1_465 . . . ?
O2 Cd1 O6 C23 5.4(3) . . . . ?
O1 Cd1 O6 C23 -120.0(3) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.98
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.781
_refine_diff_density_min         -0.538
_refine_diff_density_rms         0.061
####################################################################### 
# 
# 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 1057693'
_audit_update_record             
;
2015-04-03 deposited with the CCDC.
2015-05-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '[Cd(C15H12N6)(C8H4O5)](H2O)3'
_chemical_formula_sum            'C23 H22 Cd N6 O8'
_chemical_formula_weight         622.87

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   'P2(1)/n  '
_symmetry_space_group_name_Hall  '-P 2yn'

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

_cell_length_a                   9.8120(3)
_cell_length_b                   14.2830(5)
_cell_length_c                   19.5720(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.9410(10)
_cell_angle_gamma                90.00
_cell_volume                     2722.81(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8981
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      27.53

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1256
_exptl_absorpt_coefficient_mu    0.857
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7953
_exptl_absorpt_correction_T_max  0.8541
_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14937
_diffrn_reflns_av_R_equivalents  0.0181
_diffrn_reflns_av_sigmaI/netI    0.0184
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.77
_diffrn_reflns_theta_max         25.01
_reflns_number_total             4795
_reflns_number_gt                3994
_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, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker 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)+(0.0964P)²+4.7978P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4795
_refine_ls_number_parameters     371
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0430
_refine_ls_wR_factor_ref         0.1687
_refine_ls_wR_factor_gt          0.1605
_refine_ls_goodness_of_fit_ref   1.180
_refine_ls_restrained_S_all      1.180
_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 0.73402(3) 0.249521(19) 0.348634(15) 0.02684(18) Uani 1 1 d . . .
C1 C 1.2606(5) -0.0133(3) 0.2766(2) 0.0361(10) Uani 1 1 d . . .
H1 H 1.2285 0.0031 0.2316 0.043 Uiso 1 1 calc R . .
C2 C 1.1803(5) -0.0011(3) 0.3292(2) 0.0349(10) Uani 1 1 d . . .
C3 C 1.2242(5) -0.0258(3) 0.3964(2) 0.0355(10) Uani 1 1 d . . .
H3 H 1.1678 -0.0172 0.4308 0.043 Uiso 1 1 calc R . .
C4 C 1.3542(5) -0.0637(3) 0.4113(2) 0.0326(9) Uani 1 1 d . . .
C5 C 1.4388(5) -0.0756(3) 0.3600(2) 0.0350(10) Uani 1 1 d . . .
H5 H 1.5268 -0.0999 0.3702 0.042 Uiso 1 1 calc R . .
C6 C 1.3894(5) -0.0505(3) 0.2931(2) 0.0344(10) Uani 1 1 d . . .
C7 C 0.9944(5) 0.1118(4) 0.3455(2) 0.0379(11) Uani 1 1 d . . .
H7 H 1.0440 0.1463 0.3804 0.046 Uiso 1 1 calc R . .
C8 C 0.8333(5) 0.0632(4) 0.2710(3) 0.0472(12) Uani 1 1 d . . .
H8 H 0.7480 0.0576 0.2449 0.057 Uiso 1 1 calc R . .
C9 C 0.9426(5) 0.0071(4) 0.2658(3) 0.0468(12) Uani 1 1 d . . .
H9 H 0.9474 -0.0423 0.2352 0.056 Uiso 1 1 calc R . .
C10 C 1.3232(5) -0.0983(4) 0.5324(2) 0.0403(11) Uani 1 1 d . . .
H10 H 1.2340 -0.0755 0.5302 0.048 Uiso 1 1 calc R . .
C11 C 1.5162(5) -0.1609(4) 0.5689(3) 0.0421(11) Uani 1 1 d . . .
H11 H 1.5863 -0.1899 0.5975 0.051 Uiso 1 1 calc R . .
C12 C 1.5252(5) -0.1344(4) 0.5033(3) 0.0408(11) Uani 1 1 d . . .
H12 H 1.6000 -0.1421 0.4788 0.049 Uiso 1 1 calc R . .
C13 C 1.5666(5) -0.1359(3) 0.2380(3) 0.0428(12) Uani 1 1 d . . .
H13 H 1.5839 -0.1816 0.2718 0.051 Uiso 1 1 calc R . .
C14 C 1.5724(5) -0.0565(3) 0.1459(2) 0.0404(11) Uani 1 1 d . . .
H14 H 1.5963 -0.0366 0.1037 0.048 Uiso 1 1 calc R . .
C15 C 1.4773(5) -0.0155(4) 0.1802(2) 0.0408(11) Uani 1 1 d . . .
H15 H 1.4240 0.0365 0.1663 0.049 Uiso 1 1 calc R . .
C16 C 0.5339(7) 0.2516(3) 0.2333(3) 0.0377(13) Uani 1 1 d . . .
C17 C 0.3162(5) 0.2069(4) -0.0105(2) 0.0364(10) Uani 1 1 d . . .
C18 C 0.3072(4) 0.2057(3) 0.0656(2) 0.0314(9) Uani 1 1 d . . .
C19 C 0.4213(5) 0.2279(3) 0.1121(2) 0.0323(10) Uani 1 1 d . . .
H19 H 0.5057 0.2389 0.0965 0.039 Uiso 1 1 calc R . .
C20 C 0.4086(5) 0.2337(3) 0.1820(3) 0.0325(10) Uani 1 1 d . . .
C21 C 0.2836(5) 0.2189(4) 0.2047(2) 0.0367(10) Uani 1 1 d . . .
H21 H 0.2754 0.2238 0.2514 0.044 Uiso 1 1 calc R . .
C22 C 0.1688(5) 0.1966(3) 0.1585(2) 0.0352(10) Uani 1 1 d . . .
C23 C 0.1814(5) 0.1881(3) 0.0891(2) 0.0354(10) Uani 1 1 d . . .
H23 H 0.1061 0.1708 0.0583 0.042 Uiso 1 1 calc R . .
N1 N 0.8674(4) 0.1293(3) 0.3205(2) 0.0357(9) Uani 1 1 d . . .
N2 N 1.0443(4) 0.0374(3) 0.31424(19) 0.0342(9) Uani 1 1 d . . .
N3 N 1.3899(4) -0.1390(3) 0.5873(2) 0.0431(10) Uani 1 1 d . . .
N4 N 1.4011(4) -0.0938(3) 0.47990(19) 0.0345(8) Uani 1 1 d . . .
N5 N 1.6284(4) -0.1313(3) 0.1823(2) 0.0374(9) Uani 1 1 d . . .
N6 N 1.4751(4) -0.0664(3) 0.23996(19) 0.0364(9) Uani 1 1 d . . .
O1 O 0.6507(5) 0.2412(3) 0.2152(3) 0.0592(13) Uani 1 1 d . . .
O2 O 0.5172(4) 0.2747(3) 0.29322(18) 0.0482(9) Uani 1 1 d . . .
O3 O 0.4136(5) 0.2490(2) -0.0331(2) 0.0478(11) Uani 1 1 d . . .
O4 O 0.2196(4) 0.1699(3) -0.04975(16) 0.0438(8) Uani 1 1 d . . .
O5 O 0.0483(4) 0.1834(3) 0.18494(18) 0.0560(10) Uani 1 1 d . . .
H5A H -0.0102 0.1649 0.1545 0.084 Uiso 1 1 calc R . .
O1W O 0.1640(7) 0.8829(5) 0.1299(3) 0.0487(18) Uani 0.50 1 d P . .
O2W O 0.6986(6) 0.2112(7) 0.9692(4) 0.0524(19) Uani 0.50 1 d P . .
O3W O 0.8120(7) 0.1624(8) 0.1039(4) 0.076(3) Uani 0.50 1 d P . .
O4W O 0.0499(10) 0.0790(6) 0.5175(5) 0.094(3) Uani 0.60 1 d P . .
O5W O 0.0606(10) 0.0160(6) 0.9387(5) 0.080(3) Uani 0.50 1 d P . .
O6W O 0.2270(13) 0.1197(18) 0.6167(8) 0.152(9) Uani 0.40 1 d P . .


_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 2.267(4) . ?
Cd1 N5 2.298(4) 2_755 ?
Cd1 O2 2.296(4) . ?
Cd1 O4 2.317(3) 4_666 ?
Cd1 N3 2.431(4) 3_756 ?
Cd1 O1 2.643(5) . ?
C1 C6 1.372(6) . ?
C1 C2 1.380(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.380(6) . ?
C2 N2 1.440(6) . ?
C3 C4 1.384(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.389(6) . ?
C4 N4 1.431(6) . ?
C5 C6 1.388(6) . ?
C5 H5 0.9300 . ?
C6 N6 1.432(5) . ?
C7 N1 1.306(6) . ?
C7 N2 1.348(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.352(7) . ?
C8 N1 1.366(6) . ?
C8 H8 0.9300 . ?
C9 N2 1.361(7) . ?
C9 H9 0.9300 . ?
C10 N3 1.323(6) . ?
C10 N4 1.354(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.352(7) . ?
C11 N3 1.368(6) . ?
C11 H11 0.9300 . ?
C12 N4 1.376(6) . ?
C12 H12 0.9300 . ?
C13 N5 1.312(6) . ?
C13 N6 1.342(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.347(7) . ?
C14 N5 1.363(6) . ?
C14 H14 0.9300 . ?
C15 N6 1.380(6) . ?
C15 H15 0.9300 . ?
C16 O1 1.248(8) . ?
C16 O2 1.248(7) . ?
C16 C20 1.512(7) . ?
C17 O3 1.253(6) . ?
C17 O4 1.262(6) . ?
C17 C18 1.503(6) . ?
C18 C23 1.391(6) . ?
C18 C19 1.392(6) . ?
C19 C20 1.391(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.370(7) . ?
C21 C22 1.393(7) . ?
C21 H21 0.9300 . ?
C22 O5 1.360(5) . ?
C22 C23 1.385(6) . ?
C23 H23 0.9300 . ?
N3 Cd1 2.431(4) 3_756 ?
N5 Cd1 2.298(4) 2_745 ?
O4 Cd1 2.317(3) 4_565 ?
O5 H5A 0.8200 . ?

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 N5 97.01(17) . 2_755 ?
N1 Cd1 O2 122.22(15) . . ?
N5 Cd1 O2 107.45(15) 2_755 . ?
N1 Cd1 O4 132.97(13) . 4_666 ?
N5 Cd1 O4 87.54(13) 2_755 4_666 ?
O2 Cd1 O4 100.27(13) . 4_666 ?
N1 Cd1 N3 88.46(15) . 3_756 ?
N5 Cd1 N3 164.33(15) 2_755 3_756 ?
O2 Cd1 N3 81.53(14) . 3_756 ?
O4 Cd1 N3 78.07(14) 4_666 3_756 ?
N1 Cd1 O1 81.08(14) . . ?
N5 Cd1 O1 83.93(14) 2_755 . ?
O2 Cd1 O1 51.84(14) . . ?
O4 Cd1 O1 145.75(12) 4_666 . ?
N3 Cd1 O1 111.49(15) 3_756 . ?
C6 C1 C2 117.8(4) . . ?
C6 C1 H1 121.1 . . ?
C2 C1 H1 121.1 . . ?
C3 C2 C1 122.5(4) . . ?
C3 C2 N2 117.8(4) . . ?
C1 C2 N2 119.7(4) . . ?
C2 C3 C4 118.3(4) . . ?
C2 C3 H3 120.8 . . ?
C4 C3 H3 120.8 . . ?
C5 C4 C3 120.8(4) . . ?
C5 C4 N4 119.3(4) . . ?
C3 C4 N4 119.9(4) . . ?
C4 C5 C6 118.7(4) . . ?
C4 C5 H5 120.7 . . ?
C6 C5 H5 120.7 . . ?
C1 C6 C5 121.9(4) . . ?
C1 C6 N6 119.8(4) . . ?
C5 C6 N6 118.4(4) . . ?
N1 C7 N2 111.3(4) . . ?
N1 C7 H7 124.4 . . ?
N2 C7 H7 124.4 . . ?
C9 C8 N1 109.6(4) . . ?
C9 C8 H8 125.2 . . ?
N1 C8 H8 125.2 . . ?
C8 C9 N2 106.2(4) . . ?
C8 C9 H9 126.9 . . ?
N2 C9 H9 126.9 . . ?
N3 C10 N4 111.6(4) . . ?
N3 C10 H10 124.2 . . ?
N4 C10 H10 124.2 . . ?
C12 C11 N3 110.6(4) . . ?
C12 C11 H11 124.7 . . ?
N3 C11 H11 124.7 . . ?
C11 C12 N4 106.1(4) . . ?
C11 C12 H12 127.0 . . ?
N4 C12 H12 127.0 . . ?
N5 C13 N6 111.4(4) . . ?
N5 C13 H13 124.3 . . ?
N6 C13 H13 124.3 . . ?
C15 C14 N5 109.9(4) . . ?
C15 C14 H14 125.1 . . ?
N5 C14 H14 125.1 . . ?
C14 C15 N6 106.1(4) . . ?
C14 C15 H15 127.0 . . ?
N6 C15 H15 127.0 . . ?
O1 C16 O2 121.8(5) . . ?
O1 C16 C20 119.5(5) . . ?
O2 C16 C20 118.7(6) . . ?
O3 C17 O4 122.4(4) . . ?
O3 C17 C18 119.5(4) . . ?
O4 C17 C18 117.9(4) . . ?
C23 C18 C19 120.0(4) . . ?
C23 C18 C17 119.4(4) . . ?
C19 C18 C17 120.5(4) . . ?
C20 C19 C18 119.8(4) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C21 C20 C19 120.0(4) . . ?
C21 C20 C16 119.9(5) . . ?
C19 C20 C16 120.1(5) . . ?
C20 C21 C22 120.7(4) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
O5 C22 C23 123.1(4) . . ?
O5 C22 C21 117.2(4) . . ?
C23 C22 C21 119.7(4) . . ?
C22 C23 C18 119.8(4) . . ?
C22 C23 H23 120.1 . . ?
C18 C23 H23 120.1 . . ?
C7 N1 C8 105.9(4) . . ?
C7 N1 Cd1 127.3(3) . . ?
C8 N1 Cd1 126.6(3) . . ?
C7 N2 C9 107.0(4) . . ?
C7 N2 C2 126.0(4) . . ?
C9 N2 C2 127.1(4) . . ?
C10 N3 C11 105.1(4) . . ?
C10 N3 Cd1 118.4(3) . 3_756 ?
C11 N3 Cd1 120.9(3) . 3_756 ?
C10 N4 C12 106.6(4) . . ?
C10 N4 C4 125.4(4) . . ?
C12 N4 C4 127.6(4) . . ?
C13 N5 C14 106.0(4) . . ?
C13 N5 Cd1 121.8(3) . 2_745 ?
C14 N5 Cd1 131.0(3) . 2_745 ?
C13 N6 C15 106.6(4) . . ?
C13 N6 C6 126.3(4) . . ?
C15 N6 C6 127.1(4) . . ?
C16 O1 Cd1 84.2(4) . . ?
C16 O2 Cd1 100.6(4) . . ?
C17 O4 Cd1 101.2(3) . 4_565 ?
C22 O5 H5A 109.5 . . ?

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 C1 C2 C3 -0.9(7) . . . . ?
C6 C1 C2 N2 -179.8(4) . . . . ?
C1 C2 C3 C4 0.4(7) . . . . ?
N2 C2 C3 C4 179.4(4) . . . . ?
C2 C3 C4 C5 0.7(7) . . . . ?
C2 C3 C4 N4 -177.4(4) . . . . ?
C3 C4 C5 C6 -1.3(7) . . . . ?
N4 C4 C5 C6 176.8(4) . . . . ?
C2 C1 C6 C5 0.2(7) . . . . ?
C2 C1 C6 N6 178.6(4) . . . . ?
C4 C5 C6 C1 0.9(7) . . . . ?
C4 C5 C6 N6 -177.6(4) . . . . ?
N1 C8 C9 N2 1.8(6) . . . . ?
N3 C11 C12 N4 0.7(6) . . . . ?
N5 C14 C15 N6 0.4(6) . . . . ?
O3 C17 C18 C23 158.6(5) . . . . ?
O4 C17 C18 C23 -17.1(7) . . . . ?
O3 C17 C18 C19 -17.3(7) . . . . ?
O4 C17 C18 C19 167.1(4) . . . . ?
C23 C18 C19 C20 -0.8(7) . . . . ?
C17 C18 C19 C20 175.0(4) . . . . ?
C18 C19 C20 C21 -1.0(7) . . . . ?
C18 C19 C20 C16 176.0(4) . . . . ?
O1 C16 C20 C21 161.7(5) . . . . ?
O2 C16 C20 C21 -16.9(6) . . . . ?
O1 C16 C20 C19 -15.3(6) . . . . ?
O2 C16 C20 C19 166.1(4) . . . . ?
C19 C20 C21 C22 1.0(7) . . . . ?
C16 C20 C21 C22 -176.0(4) . . . . ?
C20 C21 C22 O5 -179.7(5) . . . . ?
C20 C21 C22 C23 0.8(7) . . . . ?
O5 C22 C23 C18 177.9(5) . . . . ?
C21 C22 C23 C18 -2.6(7) . . . . ?
C19 C18 C23 C22 2.7(7) . . . . ?
C17 C18 C23 C22 -173.2(4) . . . . ?
N2 C7 N1 C8 0.2(6) . . . . ?
N2 C7 N1 Cd1 -176.6(3) . . . . ?
C9 C8 N1 C7 -1.2(6) . . . . ?
C9 C8 N1 Cd1 175.5(4) . . . . ?
N5 Cd1 N1 C7 59.7(4) 2_755 . . . ?
O2 Cd1 N1 C7 175.5(4) . . . . ?
O4 Cd1 N1 C7 -33.5(5) 4_666 . . . ?
N3 Cd1 N1 C7 -105.5(4) 3_756 . . . ?
O1 Cd1 N1 C7 142.4(4) . . . . ?
N5 Cd1 N1 C8 -116.4(4) 2_755 . . . ?
O2 Cd1 N1 C8 -0.6(5) . . . . ?
O4 Cd1 N1 C8 150.5(4) 4_666 . . . ?
N3 Cd1 N1 C8 78.4(4) 3_756 . . . ?
O1 Cd1 N1 C8 -33.7(4) . . . . ?
N1 C7 N2 C9 1.0(6) . . . . ?
N1 C7 N2 C2 -179.9(4) . . . . ?
C8 C9 N2 C7 -1.7(6) . . . . ?
C8 C9 N2 C2 179.2(5) . . . . ?
C3 C2 N2 C7 54.5(7) . . . . ?
C1 C2 N2 C7 -126.5(5) . . . . ?
C3 C2 N2 C9 -126.5(5) . . . . ?
C1 C2 N2 C9 52.5(7) . . . . ?
N4 C10 N3 C11 0.4(6) . . . . ?
N4 C10 N3 Cd1 -138.3(3) . . . 3_756 ?
C12 C11 N3 C10 -0.6(6) . . . . ?
C12 C11 N3 Cd1 136.7(4) . . . 3_756 ?
N3 C10 N4 C12 0.0(6) . . . . ?
N3 C10 N4 C4 172.5(4) . . . . ?
C11 C12 N4 C10 -0.4(6) . . . . ?
C11 C12 N4 C4 -172.7(4) . . . . ?
C5 C4 N4 C10 -170.5(5) . . . . ?
C3 C4 N4 C10 7.7(7) . . . . ?
C5 C4 N4 C12 0.4(7) . . . . ?
C3 C4 N4 C12 178.5(5) . . . . ?
N6 C13 N5 C14 -1.2(6) . . . . ?
N6 C13 N5 Cd1 -170.0(3) . . . 2_745 ?
C15 C14 N5 C13 0.5(6) . . . . ?
C15 C14 N5 Cd1 167.8(4) . . . 2_745 ?
N5 C13 N6 C15 1.5(6) . . . . ?
N5 C13 N6 C6 179.7(4) . . . . ?
C14 C15 N6 C13 -1.1(6) . . . . ?
C14 C15 N6 C6 -179.3(5) . . . . ?
C1 C6 N6 C13 -146.8(5) . . . . ?
C5 C6 N6 C13 31.6(7) . . . . ?
C1 C6 N6 C15 31.1(7) . . . . ?
C5 C6 N6 C15 -150.4(5) . . . . ?
O2 C16 O1 Cd1 11.9(4) . . . . ?
C20 C16 O1 Cd1 -166.7(4) . . . . ?
N1 Cd1 O1 C16 137.1(3) . . . . ?
N5 Cd1 O1 C16 -124.8(3) 2_755 . . . ?
O2 Cd1 O1 C16 -7.0(3) . . . . ?
O4 Cd1 O1 C16 -48.3(4) 4_666 . . . ?
N3 Cd1 O1 C16 52.3(3) 3_756 . . . ?
O1 C16 O2 Cd1 -13.9(5) . . . . ?
C20 C16 O2 Cd1 164.7(3) . . . . ?
N1 Cd1 O2 C16 -36.2(4) . . . . ?
N5 Cd1 O2 C16 74.2(3) 2_755 . . . ?
O4 Cd1 O2 C16 164.9(3) 4_666 . . . ?
N3 Cd1 O2 C16 -119.0(3) 3_756 . . . ?
O1 Cd1 O2 C16 7.1(3) . . . . ?
O3 C17 O4 Cd1 -21.0(5) . . . 4_565 ?
C18 C17 O4 Cd1 154.5(4) . . . 4_565 ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.436
_refine_diff_density_min         -0.514
_refine_diff_density_rms         0.149
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1057694'
_audit_update_record             
;
2015-04-03 deposited with the CCDC.
2015-05-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '[Cd(C15H12N6)(C9H6O4)](H2O)3'
_chemical_formula_sum            'C24 H24 Cd N6 O7'
_chemical_formula_weight         620.89

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   'P2(1)/c  '
_symmetry_space_group_name_Hall  '-P 2ybc'

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                   11.5640(16)
_cell_length_b                   22.347(3)
_cell_length_c                   10.1790(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.343(2)
_cell_angle_gamma                90.00
_cell_volume                     2559.5(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6768
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      27.55

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1256
_exptl_absorpt_coefficient_mu    0.909
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7980
_exptl_absorpt_correction_T_max  0.8608
_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17247
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_sigmaI/netI    0.0377
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.81
_diffrn_reflns_theta_max         27.64
_reflns_number_total             5909
_reflns_number_gt                5071
_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, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker 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)+(0.0388P)²+1.8934P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5909
_refine_ls_number_parameters     344
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0319
_refine_ls_wR_factor_ref         0.0842
_refine_ls_wR_factor_gt          0.0808
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_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 0.186770(14) 1.090057(8) -0.145138(17) 0.02160(7) Uani 1 1 d . . .
C1 C 0.1708(2) 0.78723(12) -0.2519(3) 0.0322(6) Uani 1 1 d . . .
H1 H 0.0957 0.7887 -0.3097 0.039 Uiso 1 1 calc R . .
C2 C 0.2275(2) 0.83921(11) -0.1988(3) 0.0294(6) Uani 1 1 d . . .
C3 C 0.3415(2) 0.83694(12) -0.1158(3) 0.0324(6) Uani 1 1 d . . .
H3 H 0.3798 0.8719 -0.0800 0.039 Uiso 1 1 calc R . .
C4 C 0.3972(2) 0.78204(12) -0.0873(3) 0.0319(6) Uani 1 1 d . . .
C5 C 0.3414(2) 0.72910(12) -0.1369(3) 0.0335(6) Uani 1 1 d . . .
H5 H 0.3790 0.6924 -0.1165 0.040 Uiso 1 1 calc R . .
C6 C 0.2273(2) 0.73292(12) -0.2178(3) 0.0303(6) Uani 1 1 d . . .
C7 C 0.1992(2) 0.94642(12) -0.1549(3) 0.0316(6) Uani 1 1 d . . .
H7 H 0.2618 0.9494 -0.0792 0.038 Uiso 1 1 calc R . .
C8 C 0.0507(3) 0.96782(13) -0.3155(3) 0.0407(7) Uani 1 1 d . . .
H8 H -0.0095 0.9895 -0.3721 0.049 Uiso 1 1 calc R . .
C9 C 0.0727(3) 0.90939(13) -0.3298(4) 0.0423(8) Uani 1 1 d . . .
H9 H 0.0314 0.8836 -0.3959 0.051 Uiso 1 1 calc R . .
C10 C 0.5953(3) 0.82569(14) -0.0037(3) 0.0444(8) Uani 1 1 d . . .
H10 H 0.5831 0.8572 -0.0650 0.053 Uiso 1 1 calc R . .
C11 C 0.6721(3) 0.76815(16) 0.1585(4) 0.0553(10) Uani 1 1 d . . .
H11 H 0.7252 0.7518 0.2326 0.066 Uiso 1 1 calc R . .
C12 C 0.5639(3) 0.74507(16) 0.1012(4) 0.0567(11) Uani 1 1 d . . .
H12 H 0.5297 0.7109 0.1280 0.068 Uiso 1 1 calc R . .
C13 C 0.0439(2) 0.67295(12) -0.2641(3) 0.0319(6) Uani 1 1 d . . .
H13 H -0.0016 0.7011 -0.2314 0.038 Uiso 1 1 calc R . .
C14 C 0.0989(3) 0.59356(12) -0.3511(3) 0.0356(7) Uani 1 1 d . . .
H14 H 0.0962 0.5559 -0.3904 0.043 Uiso 1 1 calc R . .
C15 C 0.1964(2) 0.62884(12) -0.3202(3) 0.0346(6) Uani 1 1 d . . .
H15 H 0.2715 0.6204 -0.3338 0.042 Uiso 1 1 calc R . .
C16 C 0.2661(3) 1.07146(13) 0.1344(3) 0.0323(6) Uani 1 1 d . . .
C17 C 0.2867(2) 1.09016(12) 0.6317(3) 0.0286(6) Uani 1 1 d . . .
C18 C 0.6633(3) 1.07113(15) 0.4654(3) 0.0392(7) Uani 1 1 d . . .
H18A H 0.6947 1.1101 0.4539 0.059 Uiso 1 1 calc R . .
H18B H 0.6862 1.0436 0.4037 0.059 Uiso 1 1 calc R . .
H18C H 0.6942 1.0577 0.5563 0.059 Uiso 1 1 calc R . .
C19 C 0.3379(2) 1.07503(12) 0.2784(3) 0.0282(6) Uani 1 1 d . . .
C20 C 0.2815(2) 1.08486(12) 0.3834(3) 0.0294(6) Uani 1 1 d . . .
H20 H 0.1997 1.0905 0.3650 0.035 Uiso 1 1 calc R . .
C21 C 0.3483(2) 1.08626(12) 0.5163(3) 0.0273(5) Uani 1 1 d . . .
C22 C 0.4711(2) 1.08114(12) 0.5414(3) 0.0279(6) Uani 1 1 d . . .
H22 H 0.5154 1.0823 0.6301 0.033 Uiso 1 1 calc R . .
C23 C 0.5294(2) 1.07435(12) 0.4376(3) 0.0284(6) Uani 1 1 d . . .
C24 C 0.4609(2) 1.07006(12) 0.3064(3) 0.0288(6) Uani 1 1 d . . .
H24 H 0.4982 1.0637 0.2359 0.035 Uiso 1 1 calc R . .
N1 N 0.1296(2) 0.99103(10) -0.2051(2) 0.0318(5) Uani 1 1 d . . .
N2 N 0.16940(19) 0.89542(10) -0.2261(2) 0.0301(5) Uani 1 1 d . . .
N3 N 0.6923(2) 0.81886(11) 0.0919(3) 0.0373(6) Uani 1 1 d . . .
N4 N 0.5153(2) 0.78187(10) -0.0030(3) 0.0334(5) Uani 1 1 d . . .
N5 N 0.00387(19) 0.62158(10) -0.3160(2) 0.0290(5) Uani 1 1 d . . .
N6 N 0.16079(18) 0.68003(9) -0.2642(2) 0.0300(5) Uani 1 1 d . . .
O1 O 0.1628(2) 1.09095(11) 0.1049(2) 0.0542(7) Uani 1 1 d . . .
O2 O 0.31733(18) 1.05068(9) 0.04711(19) 0.0370(5) Uani 1 1 d . . .
O3 O 0.18427(18) 1.11200(10) 0.6129(2) 0.0398(5) Uani 1 1 d . . .
O4 O 0.34030(18) 1.06948(10) 0.74421(19) 0.0372(5) Uani 1 1 d . . .
O1W O 0.43290(19) 0.94074(11) 0.0963(3) 0.0521(6) Uani 1 1 d . . .
O2W O 0.9009(2) 0.78916(12) 0.5350(3) 0.0638(7) Uani 1 1 d . . .
O3W O 0.9211(3) 0.70214(13) 0.3398(3) 0.0722(8) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N5 2.261(2) 2_554 ?
Cd1 O2 2.3494(19) . ?
Cd1 N1 2.350(2) . ?
Cd1 O4 2.357(2) 1_554 ?
Cd1 N3 2.458(2) 3_675 ?
Cd1 O3 2.505(2) 1_554 ?
Cd1 O1 2.623(3) . ?
C1 C2 1.381(4) . ?
C1 C6 1.384(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.393(4) . ?
C2 N2 1.421(3) . ?
C3 C4 1.385(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.386(4) . ?
C4 N4 1.435(3) . ?
C5 C6 1.387(4) . ?
C5 H5 0.9300 . ?
C6 N6 1.430(3) . ?
C7 N1 1.309(3) . ?
C7 N2 1.352(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.345(4) . ?
C8 N1 1.375(4) . ?
C8 H8 0.9300 . ?
C9 N2 1.385(4) . ?
C9 H9 0.9300 . ?
C10 N3 1.313(4) . ?
C10 N4 1.348(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.355(4) . ?
C11 N3 1.368(4) . ?
C11 H11 0.9300 . ?
C12 N4 1.358(4) . ?
C12 H12 0.9300 . ?
C13 N5 1.303(3) . ?
C13 N6 1.361(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.352(4) . ?
C14 N5 1.382(4) . ?
C14 H14 0.9300 . ?
C15 N6 1.383(3) . ?
C15 H15 0.9300 . ?
C16 O1 1.241(4) . ?
C16 O2 1.264(4) . ?
C16 C19 1.511(4) . ?
C17 O3 1.254(3) . ?
C17 O4 1.257(3) . ?
C17 C21 1.510(4) . ?
C18 C23 1.510(4) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C24 1.388(4) . ?
C19 C20 1.392(4) . ?
C20 C21 1.395(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.388(4) . ?
C22 C23 1.387(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.390(4) . ?
C24 H24 0.9300 . ?
N3 Cd1 2.459(2) 3_675 ?
N5 Cd1 2.261(2) 2_544 ?
O3 Cd1 2.505(2) 1_556 ?
O4 Cd1 2.357(2) 1_556 ?

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
N5 Cd1 O2 132.52(8) 2_554 . ?
N5 Cd1 N1 92.50(8) 2_554 . ?
O2 Cd1 N1 87.24(8) . . ?
N5 Cd1 O4 142.08(8) 2_554 1_554 ?
O2 Cd1 O4 85.11(7) . 1_554 ?
N1 Cd1 O4 83.66(8) . 1_554 ?
N5 Cd1 N3 105.24(8) 2_554 3_675 ?
O2 Cd1 N3 84.42(8) . 3_675 ?
N1 Cd1 N3 161.57(9) . 3_675 ?
O4 Cd1 N3 79.28(8) 1_554 3_675 ?
N5 Cd1 O3 88.71(8) 2_554 1_554 ?
O2 Cd1 O3 138.73(7) . 1_554 ?
N1 Cd1 O3 89.43(8) . 1_554 ?
O4 Cd1 O3 53.65(7) 1_554 1_554 ?
N3 Cd1 O3 86.09(8) 3_675 1_554 ?
N5 Cd1 O1 81.39(8) 2_554 . ?
O2 Cd1 O1 52.13(7) . . ?
N1 Cd1 O1 99.96(9) . . ?
O4 Cd1 O1 136.48(7) 1_554 . ?
N3 Cd1 O1 87.81(9) 3_675 . ?
O3 Cd1 O1 166.59(7) 1_554 . ?
C2 C1 C6 119.0(2) . . ?
C2 C1 H1 120.5 . . ?
C6 C1 H1 120.5 . . ?
C1 C2 C3 120.3(2) . . ?
C1 C2 N2 120.4(2) . . ?
C3 C2 N2 119.3(2) . . ?
C4 C3 C2 119.3(2) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C3 C4 C5 121.6(2) . . ?
C3 C4 N4 117.4(2) . . ?
C5 C4 N4 121.0(2) . . ?
C4 C5 C6 117.6(2) . . ?
C4 C5 H5 121.2 . . ?
C6 C5 H5 121.2 . . ?
C1 C6 C5 122.1(2) . . ?
C1 C6 N6 117.1(2) . . ?
C5 C6 N6 120.7(2) . . ?
N1 C7 N2 112.0(2) . . ?
N1 C7 H7 124.0 . . ?
N2 C7 H7 124.0 . . ?
C9 C8 N1 110.4(3) . . ?
C9 C8 H8 124.8 . . ?
N1 C8 H8 124.8 . . ?
C8 C9 N2 106.0(2) . . ?
C8 C9 H9 127.0 . . ?
N2 C9 H9 127.0 . . ?
N3 C10 N4 112.4(3) . . ?
N3 C10 H10 123.8 . . ?
N4 C10 H10 123.8 . . ?
C12 C11 N3 110.4(3) . . ?
C12 C11 H11 124.8 . . ?
N3 C11 H11 124.8 . . ?
C11 C12 N4 106.3(3) . . ?
C11 C12 H12 126.9 . . ?
N4 C12 H12 126.9 . . ?
N5 C13 N6 111.2(2) . . ?
N5 C13 H13 124.4 . . ?
N6 C13 H13 124.4 . . ?
C15 C14 N5 110.2(2) . . ?
C15 C14 H14 124.9 . . ?
N5 C14 H14 124.9 . . ?
C14 C15 N6 105.5(2) . . ?
C14 C15 H15 127.3 . . ?
N6 C15 H15 127.3 . . ?
O1 C16 O2 122.7(3) . . ?
O1 C16 C19 119.9(3) . . ?
O2 C16 C19 117.3(3) . . ?
O3 C17 O4 122.1(3) . . ?
O3 C17 C21 120.1(2) . . ?
O4 C17 C21 117.7(2) . . ?
C23 C18 H18A 109.5 . . ?
C23 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C23 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C24 C19 C20 119.6(2) . . ?
C24 C19 C16 120.2(3) . . ?
C20 C19 C16 120.2(3) . . ?
C19 C20 C21 119.7(3) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C22 C21 C20 119.4(3) . . ?
C22 C21 C17 120.5(2) . . ?
C20 C21 C17 120.0(2) . . ?
C23 C22 C21 121.7(2) . . ?
C23 C22 H22 119.1 . . ?
C21 C22 H22 119.1 . . ?
C22 C23 C24 118.0(3) . . ?
C22 C23 C18 121.3(2) . . ?
C24 C23 C18 120.7(3) . . ?
C19 C24 C23 121.5(3) . . ?
C19 C24 H24 119.3 . . ?
C23 C24 H24 119.3 . . ?
C7 N1 C8 105.3(2) . . ?
C7 N1 Cd1 120.35(18) . . ?
C8 N1 Cd1 131.41(18) . . ?
C7 N2 C9 106.2(2) . . ?
C7 N2 C2 126.1(2) . . ?
C9 N2 C2 127.6(2) . . ?
C10 N3 C11 104.5(2) . . ?
C10 N3 Cd1 114.4(2) . 3_675 ?
C11 N3 Cd1 136.9(2) . 3_675 ?
C10 N4 C12 106.4(2) . . ?
C10 N4 C4 123.7(2) . . ?
C12 N4 C4 129.4(3) . . ?
C13 N5 C14 106.0(2) . . ?
C13 N5 Cd1 125.88(18) . 2_544 ?
C14 N5 Cd1 127.98(17) . 2_544 ?
C13 N6 C15 107.1(2) . . ?
C13 N6 C6 123.7(2) . . ?
C15 N6 C6 129.2(2) . . ?
C16 O1 Cd1 85.44(19) . . ?
C16 O2 Cd1 97.59(17) . . ?
C17 O3 Cd1 88.70(16) . 1_556 ?
C17 O4 Cd1 95.52(17) . 1_556 ?

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 C1 C2 C3 2.1(5) . . . . ?
C6 C1 C2 N2 -176.7(3) . . . . ?
C1 C2 C3 C4 0.0(5) . . . . ?
N2 C2 C3 C4 178.9(3) . . . . ?
C2 C3 C4 C5 -1.5(5) . . . . ?
C2 C3 C4 N4 179.2(3) . . . . ?
C3 C4 C5 C6 0.7(5) . . . . ?
N4 C4 C5 C6 -179.9(3) . . . . ?
C2 C1 C6 C5 -2.9(5) . . . . ?
C2 C1 C6 N6 174.0(3) . . . . ?
C4 C5 C6 C1 1.5(5) . . . . ?
C4 C5 C6 N6 -175.3(3) . . . . ?
N1 C8 C9 N2 -0.6(4) . . . . ?
N3 C11 C12 N4 0.0(5) . . . . ?
N5 C14 C15 N6 0.1(4) . . . . ?
O1 C16 C19 C24 -161.3(3) . . . . ?
O2 C16 C19 C24 15.6(4) . . . . ?
O1 C16 C19 C20 17.1(4) . . . . ?
O2 C16 C19 C20 -166.0(3) . . . . ?
C24 C19 C20 C21 -3.6(4) . . . . ?
C16 C19 C20 C21 178.1(2) . . . . ?
C19 C20 C21 C22 3.6(4) . . . . ?
C19 C20 C21 C17 -173.4(2) . . . . ?
O3 C17 C21 C22 158.9(3) . . . . ?
O4 C17 C21 C22 -23.0(4) . . . . ?
O3 C17 C21 C20 -24.2(4) . . . . ?
O4 C17 C21 C20 153.9(3) . . . . ?
C20 C21 C22 C23 -0.3(4) . . . . ?
C17 C21 C22 C23 176.6(2) . . . . ?
C21 C22 C23 C24 -2.8(4) . . . . ?
C21 C22 C23 C18 177.7(3) . . . . ?
C20 C19 C24 C23 0.3(4) . . . . ?
C16 C19 C24 C23 178.7(3) . . . . ?
C22 C23 C24 C19 2.8(4) . . . . ?
C18 C23 C24 C19 -177.7(3) . . . . ?
N2 C7 N1 C8 -0.3(3) . . . . ?
N2 C7 N1 Cd1 -163.11(19) . . . . ?
C9 C8 N1 C7 0.6(4) . . . . ?
C9 C8 N1 Cd1 160.7(2) . . . . ?
N5 Cd1 N1 C7 -153.3(2) 2_554 . . . ?
O2 Cd1 N1 C7 -20.9(2) . . . . ?
O4 Cd1 N1 C7 64.5(2) 1_554 . . . ?
N3 Cd1 N1 C7 42.2(4) 3_675 . . . ?
O3 Cd1 N1 C7 118.0(2) 1_554 . . . ?
O1 Cd1 N1 C7 -71.6(2) . . . . ?
N5 Cd1 N1 C8 49.0(3) 2_554 . . . ?
O2 Cd1 N1 C8 -178.5(3) . . . . ?
O4 Cd1 N1 C8 -93.1(3) 1_554 . . . ?
N3 Cd1 N1 C8 -115.4(3) 3_675 . . . ?
O3 Cd1 N1 C8 -39.7(3) 1_554 . . . ?
O1 Cd1 N1 C8 130.7(3) . . . . ?
N1 C7 N2 C9 0.0(4) . . . . ?
N1 C7 N2 C2 179.5(3) . . . . ?
C8 C9 N2 C7 0.4(4) . . . . ?
C8 C9 N2 C2 -179.2(3) . . . . ?
C1 C2 N2 C7 161.2(3) . . . . ?
C3 C2 N2 C7 -17.6(5) . . . . ?
C1 C2 N2 C9 -19.3(5) . . . . ?
C3 C2 N2 C9 161.9(3) . . . . ?
N4 C10 N3 C11 -0.9(4) . . . . ?
N4 C10 N3 Cd1 -161.6(2) . . . 3_675 ?
C12 C11 N3 C10 0.5(5) . . . . ?
C12 C11 N3 Cd1 154.4(3) . . . 3_675 ?
N3 C10 N4 C12 0.9(4) . . . . ?
N3 C10 N4 C4 173.2(3) . . . . ?
C11 C12 N4 C10 -0.5(4) . . . . ?
C11 C12 N4 C4 -172.2(3) . . . . ?
C3 C4 N4 C10 -34.0(5) . . . . ?
C5 C4 N4 C10 146.6(3) . . . . ?
C3 C4 N4 C12 136.4(4) . . . . ?
C5 C4 N4 C12 -43.0(5) . . . . ?
N6 C13 N5 C14 0.2(3) . . . . ?
N6 C13 N5 Cd1 -175.08(18) . . . 2_544 ?
C15 C14 N5 C13 -0.2(4) . . . . ?
C15 C14 N5 Cd1 175.0(2) . . . 2_544 ?
N5 C13 N6 C15 -0.2(4) . . . . ?
N5 C13 N6 C6 177.7(3) . . . . ?
C14 C15 N6 C13 0.0(3) . . . . ?
C14 C15 N6 C6 -177.7(3) . . . . ?
C1 C6 N6 C13 -40.6(4) . . . . ?
C5 C6 N6 C13 136.4(3) . . . . ?
C1 C6 N6 C15 136.8(3) . . . . ?
C5 C6 N6 C15 -46.3(5) . . . . ?
O2 C16 O1 Cd1 -14.3(3) . . . . ?
C19 C16 O1 Cd1 162.4(2) . . . . ?
N5 Cd1 O1 C16 177.73(19) 2_554 . . . ?
O2 Cd1 O1 C16 8.14(17) . . . . ?
N1 Cd1 O1 C16 86.69(19) . . . . ?
O4 Cd1 O1 C16 -4.6(2) 1_554 . . . ?
N3 Cd1 O1 C16 -76.50(19) 3_675 . . . ?
O3 Cd1 O1 C16 -139.5(3) 1_554 . . . ?
O1 C16 O2 Cd1 16.1(3) . . . . ?
C19 C16 O2 Cd1 -160.7(2) . . . . ?
N5 Cd1 O2 C16 -22.1(2) 2_554 . . . ?
N1 Cd1 O2 C16 -112.92(18) . . . . ?
O4 Cd1 O2 C16 163.21(18) 1_554 . . . ?
N3 Cd1 O2 C16 83.54(18) 3_675 . . . ?
O3 Cd1 O2 C16 161.10(16) 1_554 . . . ?
O1 Cd1 O2 C16 -8.03(17) . . . . ?
O4 C17 O3 Cd1 0.2(3) . . . 1_556 ?
C21 C17 O3 Cd1 178.2(2) . . . 1_556 ?
O3 C17 O4 Cd1 -0.2(3) . . . 1_556 ?
C21 C17 O4 Cd1 -178.3(2) . . . 1_556 ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        27.64
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.756
_refine_diff_density_min         -0.779
_refine_diff_density_rms         0.123
####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1057695'
_audit_update_record             
;
2015-04-03 deposited with the CCDC.
2015-05-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         "[Cd(C15H12N6)(C9H6O4)](H2O)11'"
_chemical_formula_sum            'C24 H40 Cd N6 O15'
_chemical_formula_weight         765.02

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   'Pbca '
_symmetry_space_group_name_Hall  '-P 2ac 2ab'

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

_cell_length_a                   13.8290(5)
_cell_length_b                   20.2540(8)
_cell_length_c                   25.7650(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     7216.6(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7924
_cell_measurement_theta_min      2.16
_cell_measurement_theta_max      24.28

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3152
_exptl_absorpt_coefficient_mu    0.675
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8441
_exptl_absorpt_correction_T_max  0.8939
_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         '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_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            67567
_diffrn_reflns_av_R_equivalents  0.0666
_diffrn_reflns_av_sigmaI/netI    0.0385
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.58
_diffrn_reflns_theta_max         27.50
_reflns_number_total             8275
_reflns_number_gt                5879
_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, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker 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)+(0.0642P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8275
_refine_ls_number_parameters     316
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0413
_refine_ls_wR_factor_ref         0.1195
_refine_ls_wR_factor_gt          0.1126
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.002
_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 0.775954(14) 0.177257(10) 0.838453(8) 0.03123(8) Uani 1 1 d . . .
C1 C 0.8674(2) 0.26426(16) 1.07583(13) 0.0438(8) Uani 1 1 d . . .
H1A H 0.9258 0.2570 1.0588 0.053 Uiso 1 1 calc R . .
C2 C 0.7828(2) 0.23938(17) 1.05618(13) 0.0398(7) Uani 1 1 d . . .
C3 C 0.6952(2) 0.25081(16) 1.07934(12) 0.0394(7) Uani 1 1 d . . .
H3A H 0.6386 0.2343 1.0649 0.047 Uiso 1 1 calc R . .
C4 C 0.6926(2) 0.28751(15) 1.12468(13) 0.0357(7) Uani 1 1 d . . .
C5 C 0.7768(2) 0.31205(16) 1.14688(13) 0.0342(7) Uani 1 1 d . . .
H5A H 0.7747 0.3356 1.1778 0.041 Uiso 1 1 calc R . .
C6 C 0.8645(2) 0.30056(16) 1.12167(13) 0.0382(7) Uani 1 1 d . . .
C7 C 0.7627(3) 0.2154(2) 0.96302(15) 0.0648(12) Uani 1 1 d . . .
H7A H 0.7296 0.2542 0.9556 0.078 Uiso 1 1 calc R . .
C8 C 0.8366(3) 0.1271(2) 0.95320(16) 0.0748(13) Uani 1 1 d . . .
H8A H 0.8623 0.0892 0.9382 0.090 Uiso 1 1 calc R . .
C9 C 0.8470(3) 0.1440(2) 1.00424(17) 0.0750(13) Uani 1 1 d . . .
H9A H 0.8832 0.1228 1.0297 0.090 Uiso 1 1 calc R . .
C10 C 0.5134(2) 0.30071(18) 1.12894(14) 0.0449(8) Uani 1 1 d . . .
H10A H 0.5021 0.2987 1.0934 0.054 Uiso 1 1 calc R . .
C11 C 0.4921(2) 0.3077(2) 1.21038(15) 0.0643(12) Uani 1 1 d . . .
H11A H 0.4618 0.3112 1.2425 0.077 Uiso 1 1 calc R . .
C12 C 0.5884(2) 0.3023(2) 1.20324(14) 0.0615(11) Uani 1 1 d . . .
H12A H 0.6359 0.3021 1.2288 0.074 Uiso 1 1 calc R . .
C13 C 1.0405(2) 0.30196(17) 1.13843(16) 0.0487(9) Uani 1 1 d . . .
H13A H 1.0535 0.2612 1.1233 0.058 Uiso 1 1 calc R . .
C14 C 1.0583(2) 0.39372(19) 1.17471(16) 0.0594(11) Uani 1 1 d . . .
H14A H 1.0861 0.4305 1.1904 0.071 Uiso 1 1 calc R . .
C15 C 0.9628(2) 0.38680(19) 1.16474(17) 0.0620(11) Uani 1 1 d . . .
H15A H 0.9144 0.4172 1.1724 0.074 Uiso 1 1 calc R . .
C16 C 0.7424(2) 0.30527(17) 0.79865(17) 0.0462(9) Uani 1 1 d . . .
C17 C 0.7149(2) 0.55330(14) 0.79240(14) 0.0355(7) Uani 1 1 d . . .
C18 C 0.7218(3) 0.4224(2) 0.62728(17) 0.0630(11) Uani 1 1 d . . .
H18A H 0.7172 0.4666 0.6139 0.094 Uiso 1 1 calc R . .
H18B H 0.6671 0.3972 0.6157 0.094 Uiso 1 1 calc R . .
H18C H 0.7802 0.4022 0.6150 0.094 Uiso 1 1 calc R . .
C19 C 0.7229(2) 0.42458(16) 0.68537(15) 0.0429(8) Uani 1 1 d . . .
C20 C 0.7193(2) 0.48437(14) 0.71198(13) 0.0365(7) Uani 1 1 d . . .
H20A H 0.7175 0.5235 0.6932 0.044 Uiso 1 1 calc R . .
C21 C 0.71825(19) 0.48714(14) 0.76573(13) 0.0339(7) Uani 1 1 d . . .
C22 C 0.7222(2) 0.42921(14) 0.79433(14) 0.0366(7) Uani 1 1 d . . .
H22A H 0.7201 0.4308 0.8304 0.044 Uiso 1 1 calc R . .
C23 C 0.7296(2) 0.36802(14) 0.76863(14) 0.0371(7) Uani 1 1 d . . .
C24 C 0.7293(2) 0.36691(16) 0.71533(15) 0.0451(8) Uani 1 1 d . . .
H24A H 0.7335 0.3264 0.6985 0.054 Uiso 1 1 calc R . .
N1 N 0.78298(18) 0.17356(13) 0.92709(11) 0.0403(6) Uani 1 1 d . . .
N2 N 0.7895(2) 0.20169(15) 1.00916(11) 0.0470(7) Uani 1 1 d . . .
N3 N 0.44530(18) 0.30740(14) 1.16360(11) 0.0418(6) Uani 1 1 d . . .
N4 N 0.60225(18) 0.29704(14) 1.15070(10) 0.0389(6) Uani 1 1 d . . .
N5 N 1.10792(18) 0.33984(14) 1.15865(11) 0.0408(6) Uani 1 1 d . . .
N6 N 0.95083(18) 0.32776(13) 1.14176(11) 0.0395(6) Uani 1 1 d . . .
O1 O 0.76459(16) 0.25473(10) 0.77348(11) 0.0509(6) Uani 1 1 d . . .
O2 O 0.7321(2) 0.30482(13) 0.84706(12) 0.0612(8) Uani 1 1 d . . .
O3 O 0.71559(17) 0.60440(10) 0.76436(10) 0.0485(6) Uani 1 1 d . . .
O4 O 0.71123(18) 0.55545(12) 0.84074(10) 0.0502(6) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N1 2.287(3) . ?
Cd1 O1 2.300(3) . ?
Cd1 N5 2.351(3) 3_457 ?
Cd1 N3 2.363(3) 3_557 ?
Cd1 O3 2.416(2) 7_755 ?
Cd1 O4 2.474(2) 7_755 ?
C1 C2 1.371(4) . ?
C1 C6 1.392(4) . ?
C1 H1A 0.9300 . ?
C2 C3 1.370(4) . ?
C2 N2 1.435(4) . ?
C3 C4 1.385(4) . ?
C3 H3A 0.9300 . ?
C4 C5 1.389(4) . ?
C4 N4 1.431(4) . ?
C5 C6 1.396(4) . ?
C5 H5A 0.9300 . ?
C6 N6 1.413(4) . ?
C7 N2 1.276(5) . ?
C7 N1 1.286(5) . ?
C7 H7A 0.9300 . ?
C8 C9 1.367(6) . ?
C8 N1 1.374(5) . ?
C8 H8A 0.9300 . ?
C9 N2 1.419(5) . ?
C9 H9A 0.9300 . ?
C10 N3 1.305(4) . ?
C10 N4 1.353(4) . ?
C10 H10A 0.9300 . ?
C11 C12 1.349(5) . ?
C11 N3 1.368(4) . ?
C11 H11A 0.9300 . ?
C12 N4 1.371(4) . ?
C12 H12A 0.9300 . ?
C13 N5 1.315(4) . ?
C13 N6 1.348(4) . ?
C13 H13A 0.9300 . ?
C14 C15 1.353(5) . ?
C14 N5 1.354(4) . ?
C14 H14A 0.9300 . ?
C15 N6 1.345(4) . ?
C15 H15A 0.9300 . ?
C16 O1 1.250(4) . ?
C16 O2 1.256(5) . ?
C16 C23 1.498(5) . ?
C17 O4 1.247(4) . ?
C17 O3 1.262(4) . ?
C17 C21 1.507(4) . ?
C18 C19 1.497(6) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.392(4) . ?
C19 C24 1.403(5) . ?
C20 C21 1.386(5) . ?
C20 H20A 0.9300 . ?
C21 C22 1.387(4) . ?
C22 C23 1.409(4) . ?
C22 H22A 0.9300 . ?
C23 C24 1.373(5) . ?
C24 H24A 0.9300 . ?
N3 Cd1 2.363(3) 3_457 ?
N5 Cd1 2.351(2) 3_557 ?
O3 Cd1 2.416(2) 7_765 ?
O4 Cd1 2.474(2) 7_765 ?

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 O1 138.77(9) . . ?
N1 Cd1 N5 90.31(9) . 3_457 ?
O1 Cd1 N5 93.22(9) . 3_457 ?
N1 Cd1 N3 89.12(9) . 3_557 ?
O1 Cd1 N3 87.80(9) . 3_557 ?
N5 Cd1 N3 178.94(10) 3_457 3_557 ?
N1 Cd1 O3 140.09(9) . 7_755 ?
O1 Cd1 O3 81.08(9) . 7_755 ?
N5 Cd1 O3 89.03(9) 3_457 7_755 ?
N3 Cd1 O3 90.84(9) 3_557 7_755 ?
N1 Cd1 O4 86.59(9) . 7_755 ?
O1 Cd1 O4 134.63(9) . 7_755 ?
N5 Cd1 O4 85.59(9) 3_457 7_755 ?
N3 Cd1 O4 93.48(9) 3_557 7_755 ?
O3 Cd1 O4 53.57(8) 7_755 7_755 ?
C2 C1 C6 118.9(3) . . ?
C2 C1 H1A 120.6 . . ?
C6 C1 H1A 120.6 . . ?
C3 C2 C1 122.1(3) . . ?
C3 C2 N2 121.0(3) . . ?
C1 C2 N2 116.9(3) . . ?
C2 C3 C4 118.8(3) . . ?
C2 C3 H3A 120.6 . . ?
C4 C3 H3A 120.6 . . ?
C3 C4 C5 121.1(3) . . ?
C3 C4 N4 119.4(3) . . ?
C5 C4 N4 119.4(3) . . ?
C4 C5 C6 118.5(3) . . ?
C4 C5 H5A 120.7 . . ?
C6 C5 H5A 120.7 . . ?
C1 C6 C5 120.5(3) . . ?
C1 C6 N6 119.5(3) . . ?
C5 C6 N6 119.9(3) . . ?
N2 C7 N1 117.7(3) . . ?
N2 C7 H7A 121.2 . . ?
N1 C7 H7A 121.2 . . ?
C9 C8 N1 110.9(4) . . ?
C9 C8 H8A 124.6 . . ?
N1 C8 H8A 124.6 . . ?
C8 C9 N2 103.5(4) . . ?
C8 C9 H9A 128.3 . . ?
N2 C9 H9A 128.3 . . ?
N3 C10 N4 112.2(3) . . ?
N3 C10 H10A 123.9 . . ?
N4 C10 H10A 123.9 . . ?
C12 C11 N3 110.3(3) . . ?
C12 C11 H11A 124.9 . . ?
N3 C11 H11A 124.9 . . ?
C11 C12 N4 106.2(3) . . ?
C11 C12 H12A 126.9 . . ?
N4 C12 H12A 126.9 . . ?
N5 C13 N6 113.6(3) . . ?
N5 C13 H13A 123.2 . . ?
N6 C13 H13A 123.2 . . ?
C15 C14 N5 110.7(3) . . ?
C15 C14 H14A 124.7 . . ?
N5 C14 H14A 124.7 . . ?
N6 C15 C14 107.2(3) . . ?
N6 C15 H15A 126.4 . . ?
C14 C15 H15A 126.4 . . ?
O1 C16 O2 122.5(3) . . ?
O1 C16 C23 117.1(4) . . ?
O2 C16 C23 120.4(3) . . ?
O4 C17 O3 122.9(3) . . ?
O4 C17 C21 119.2(3) . . ?
O3 C17 C21 117.9(3) . . ?
C19 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C19 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C24 117.1(3) . . ?
C20 C19 C18 121.1(3) . . ?
C24 C19 C18 121.8(3) . . ?
C21 C20 C19 121.8(3) . . ?
C21 C20 H20A 119.1 . . ?
C19 C20 H20A 119.1 . . ?
C20 C21 C22 119.8(3) . . ?
C20 C21 C17 119.5(3) . . ?
C22 C21 C17 120.8(3) . . ?
C21 C22 C23 119.8(3) . . ?
C21 C22 H22A 120.1 . . ?
C23 C22 H22A 120.1 . . ?
C24 C23 C22 118.9(3) . . ?
C24 C23 C16 120.2(3) . . ?
C22 C23 C16 120.8(3) . . ?
C23 C24 C19 122.5(3) . . ?
C23 C24 H24A 118.8 . . ?
C19 C24 H24A 118.8 . . ?
C7 N1 C8 102.5(3) . . ?
C7 N1 Cd1 133.5(2) . . ?
C8 N1 Cd1 122.3(2) . . ?
C7 N2 C9 105.0(3) . . ?
C7 N2 C2 130.7(3) . . ?
C9 N2 C2 123.4(3) . . ?
C10 N3 C11 105.2(3) . . ?
C10 N3 Cd1 135.5(2) . 3_457 ?
C11 N3 Cd1 119.2(2) . 3_457 ?
C10 N4 C12 106.1(3) . . ?
C10 N4 C4 127.3(3) . . ?
C12 N4 C4 126.5(3) . . ?
C13 N5 C14 103.4(3) . . ?
C13 N5 Cd1 128.9(2) . 3_557 ?
C14 N5 Cd1 127.6(2) . 3_557 ?
C15 N6 C13 105.0(3) . . ?
C15 N6 C6 127.7(3) . . ?
C13 N6 C6 127.1(3) . . ?
C16 O1 Cd1 101.4(2) . . ?
C17 O3 Cd1 92.8(2) . 7_765 ?
C17 O4 Cd1 90.47(19) . 7_765 ?

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 C1 C2 C3 2.0(5) . . . . ?
C6 C1 C2 N2 -179.3(3) . . . . ?
C1 C2 C3 C4 -1.4(5) . . . . ?
N2 C2 C3 C4 -180.0(3) . . . . ?
C2 C3 C4 C5 -0.5(5) . . . . ?
C2 C3 C4 N4 -176.9(3) . . . . ?
C3 C4 C5 C6 1.8(5) . . . . ?
N4 C4 C5 C6 178.1(3) . . . . ?
C2 C1 C6 C5 -0.7(5) . . . . ?
C2 C1 C6 N6 -178.6(3) . . . . ?
C4 C5 C6 C1 -1.2(5) . . . . ?
C4 C5 C6 N6 176.7(3) . . . . ?
N1 C8 C9 N2 4.5(5) . . . . ?
N3 C11 C12 N4 -1.2(5) . . . . ?
N5 C14 C15 N6 -0.3(5) . . . . ?
C24 C19 C20 C21 -2.5(4) . . . . ?
C18 C19 C20 C21 178.7(3) . . . . ?
C19 C20 C21 C22 0.9(4) . . . . ?
C19 C20 C21 C17 179.6(3) . . . . ?
O4 C17 C21 C20 178.0(3) . . . . ?
O3 C17 C21 C20 -1.7(4) . . . . ?
O4 C17 C21 C22 -3.3(4) . . . . ?
O3 C17 C21 C22 177.0(3) . . . . ?
C20 C21 C22 C23 1.5(4) . . . . ?
C17 C21 C22 C23 -177.2(3) . . . . ?
C21 C22 C23 C24 -2.3(4) . . . . ?
C21 C22 C23 C16 174.8(3) . . . . ?
O1 C16 C23 C24 8.8(5) . . . . ?
O2 C16 C23 C24 -172.0(3) . . . . ?
O1 C16 C23 C22 -168.3(3) . . . . ?
O2 C16 C23 C22 10.9(5) . . . . ?
C22 C23 C24 C19 0.7(5) . . . . ?
C16 C23 C24 C19 -176.5(3) . . . . ?
C20 C19 C24 C23 1.7(5) . . . . ?
C18 C19 C24 C23 -179.5(3) . . . . ?
N2 C7 N1 C8 -4.1(5) . . . . ?
N2 C7 N1 Cd1 -168.8(3) . . . . ?
C9 C8 N1 C7 -0.8(5) . . . . ?
C9 C8 N1 Cd1 166.1(3) . . . . ?
O1 Cd1 N1 C7 16.8(4) . . . . ?
N5 Cd1 N1 C7 -78.4(4) 3_457 . . . ?
N3 Cd1 N1 C7 102.5(4) 3_557 . . . ?
O3 Cd1 N1 C7 -167.3(3) 7_755 . . . ?
O4 Cd1 N1 C7 -164.0(4) 7_755 . . . ?
O1 Cd1 N1 C8 -145.4(3) . . . . ?
N5 Cd1 N1 C8 119.3(3) 3_457 . . . ?
N3 Cd1 N1 C8 -59.8(3) 3_557 . . . ?
O3 Cd1 N1 C8 30.5(4) 7_755 . . . ?
O4 Cd1 N1 C8 33.7(3) 7_755 . . . ?
N1 C7 N2 C9 7.0(6) . . . . ?
N1 C7 N2 C2 175.9(3) . . . . ?
C8 C9 N2 C7 -6.5(5) . . . . ?
C8 C9 N2 C2 -176.5(4) . . . . ?
C3 C2 N2 C7 69.8(6) . . . . ?
C1 C2 N2 C7 -108.8(5) . . . . ?
C3 C2 N2 C9 -123.0(4) . . . . ?
C1 C2 N2 C9 58.3(5) . . . . ?
N4 C10 N3 C11 -0.4(4) . . . . ?
N4 C10 N3 Cd1 176.3(2) . . . 3_457 ?
C12 C11 N3 C10 1.0(5) . . . . ?
C12 C11 N3 Cd1 -176.3(3) . . . 3_457 ?
N3 C10 N4 C12 -0.4(4) . . . . ?
N3 C10 N4 C4 177.8(3) . . . . ?
C11 C12 N4 C10 1.0(4) . . . . ?
C11 C12 N4 C4 -177.2(3) . . . . ?
C3 C4 N4 C10 -31.1(5) . . . . ?
C5 C4 N4 C10 152.5(3) . . . . ?
C3 C4 N4 C12 146.8(4) . . . . ?
C5 C4 N4 C12 -29.6(5) . . . . ?
N6 C13 N5 C14 -1.5(4) . . . . ?
N6 C13 N5 Cd1 -177.7(2) . . . 3_557 ?
C15 C14 N5 C13 1.0(5) . . . . ?
C15 C14 N5 Cd1 177.3(3) . . . 3_557 ?
C14 C15 N6 C13 -0.6(5) . . . . ?
C14 C15 N6 C6 -176.1(3) . . . . ?
N5 C13 N6 C15 1.4(5) . . . . ?
N5 C13 N6 C6 176.9(3) . . . . ?
C1 C6 N6 C15 141.5(4) . . . . ?
C5 C6 N6 C15 -36.4(5) . . . . ?
C1 C6 N6 C13 -33.1(5) . . . . ?
C5 C6 N6 C13 149.0(4) . . . . ?
O2 C16 O1 Cd1 0.0(4) . . . . ?
C23 C16 O1 Cd1 179.2(2) . . . . ?
N1 Cd1 O1 C16 -12.9(3) . . . . ?
N5 Cd1 O1 C16 81.2(2) 3_457 . . . ?
N3 Cd1 O1 C16 -99.1(2) 3_557 . . . ?
O3 Cd1 O1 C16 169.7(2) 7_755 . . . ?
O4 Cd1 O1 C16 168.21(19) 7_755 . . . ?
O4 C17 O3 Cd1 5.3(3) . . . 7_765 ?
C21 C17 O3 Cd1 -175.0(2) . . . 7_765 ?
O3 C17 O4 Cd1 -5.1(3) . . . 7_765 ?
C21 C17 O4 Cd1 175.2(2) . . . 7_765 ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.797
_refine_diff_density_min         -1.061
_refine_diff_density_rms         0.070


loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.059 -0.011 0.002 3560.8 853.6
_platon_squeeze_details          
;
In order to subtract the contribution from the disordered solvent molecules,
the SQUEEZE command was applied.
SQUEEZE removed eleven disordered H2O per formula unit. This valueis calculated
See ref. Bi, Y. F.; Wang, X. T.; Liao, W. P.; Wang, X. F.; Wang, X. W.;
Zhang, H. J.; Gao, S. J. Am. Chem. Soc. 2009, 131, 11650.
 
CHEMW03_ALERT_2_A
PROBLEM1: The ratio of given/expected molecular weight as
PLAT051_ALERT_1_B
PROBLEM2: Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by .       6.15 %
RESPONSE: This is caused by the given molecular weight being increased
from the atom count to account for eleven disordered H2O omitted by SQUEEZE.
;

# end Validation Reply Form

###END

