# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 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_p
_database_code_depnum_ccdc_archive 'CCDC 894748'
_audit_update_record             
;
2016-01-14 deposited with the CCDC.
2016-02-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C9 H14 Cd N3 Na O10'
_chemical_formula_weight         459.62

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'
Cd Cd -0.8075 1.2024 '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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.2284(5)
_cell_length_b                   9.8021(6)
_cell_length_c                   9.8519(6)
_cell_angle_alpha                96.2660(10)
_cell_angle_beta                 90.9930(10)
_cell_angle_gamma                112.4290(10)
_cell_volume                     728.61(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3139
_cell_measurement_theta_min      2.76
_cell_measurement_theta_max      27.49

_exptl_crystal_description       rod
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.095
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             456
_exptl_absorpt_coefficient_mu    1.590
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        none
_diffrn_reflns_number            4615
_diffrn_reflns_av_R_equivalents  0.0117
_diffrn_reflns_av_sigmaI/netI    0.0257
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.08
_diffrn_reflns_theta_max         27.49
_reflns_number_total             3221
_reflns_number_gt                3085
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of 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)+(0.0275P)²+0.8283P] 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         3221
_refine_ls_number_parameters     241
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0243
_refine_ls_R_factor_gt           0.0231
_refine_ls_wR_factor_ref         0.0573
_refine_ls_wR_factor_gt          0.0558
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_restrained_S_all      0.962
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.001

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 -0.50571(2) -1.315131(17) 0.230976(16) 0.02259(6) Uani 1 1 d . . .
Na1 Na 0.02766(15) -0.69592(12) -0.31349(11) 0.0367(2) Uani 1 1 d . . .
N1 N -0.3887(3) -1.1443(2) 0.0954(2) 0.0220(4) Uani 1 1 d . . .
N2 N -0.1570(3) -0.9283(2) 0.0469(2) 0.0224(4) Uani 1 1 d . . .
N3 N -0.3730(3) -1.0686(2) -0.12445(19) 0.0214(4) Uani 1 1 d . . .
O1 O -0.1685(3) -1.0113(2) 0.25419(19) 0.0408(5) Uani 1 1 d . . .
O2 O -0.5929(2) -1.27764(19) -0.0742(2) 0.0331(4) Uani 1 1 d . . .
O3 O -0.1452(3) -0.8605(2) -0.1665(2) 0.0395(5) Uani 1 1 d . . .
O4 O 0.3057(2) -0.54857(19) 0.13693(19) 0.0309(4) Uani 1 1 d . . .
O5 O 0.1769(3) -0.4198(2) 0.2518(2) 0.0402(5) Uani 1 1 d . . .
O6 O -0.5081(3) -1.1756(2) -0.55333(18) 0.0343(4) Uani 1 1 d . . .
O7 O -0.3650(4) -1.3218(3) -0.5702(2) 0.0591(7) Uani 1 1 d . . .
O1W O -0.2883(2) -1.4169(2) 0.1494(2) 0.0292(4) Uani 1 1 d . . .
O2W O -0.1570(4) -0.8235(3) -0.5030(3) 0.0581(7) Uani 1 1 d . . .
O3W O 0.1987(4) -0.4804(4) -0.4186(3) 0.0619(7) Uani 1 1 d . . .
C1 C -0.2362(3) -1.0281(3) 0.1386(2) 0.0231(5) Uani 1 1 d . . .
C2 C -0.4578(3) -1.1697(2) -0.0348(2) 0.0212(4) Uani 1 1 d . . .
C3 C -0.2203(3) -0.9460(2) -0.0870(2) 0.0226(5) Uani 1 1 d . . .
C4 C 0.0125(3) -0.8042(3) 0.0889(3) 0.0279(5) Uani 1 1 d . . .
H4A H 0.0850 -0.7865 0.0110 0.033 Uiso 1 1 calc R . .
H4B H 0.0734 -0.8324 0.1592 0.033 Uiso 1 1 calc R . .
C5 C -0.0079(3) -0.6618(3) 0.1432(3) 0.0339(6) Uani 1 1 d . . .
H5A H -0.0763 -0.6780 0.2233 0.041 Uiso 1 1 calc R . .
H5B H -0.0721 -0.6350 0.0743 0.041 Uiso 1 1 calc R . .
C6 C 0.1683(3) -0.5349(3) 0.1808(2) 0.0245(5) Uani 1 1 d . . .
C7 C -0.4389(3) -1.0999(3) -0.2704(2) 0.0278(5) Uani 1 1 d . . .
H7A H -0.4169 -1.0070 -0.3070 0.033 Uiso 1 1 calc R . .
H7B H -0.5650 -1.1569 -0.2776 0.033 Uiso 1 1 calc R . .
C8 C -0.3481(4) -1.1861(3) -0.3523(3) 0.0331(6) Uani 1 1 d . . .
H8A H -0.2227 -1.1263 -0.3471 0.040 Uiso 1 1 calc R . .
H8B H -0.3645 -1.2755 -0.3109 0.040 Uiso 1 1 calc R . .
C9 C -0.4133(4) -1.2299(3) -0.5007(2) 0.0285(5) Uani 1 1 d . . .
H1WA H -0.290(5) -1.416(4) 0.062(4) 0.048(10) Uiso 1 1 d . . .
H2WA H -0.255(6) -0.846(5) -0.492(5) 0.075(15) Uiso 1 1 d . . .
H1WB H -0.327(6) -1.498(5) 0.163(5) 0.080(16) Uiso 1 1 d . . .
H2WB H -0.154(5) -0.882(5) -0.571(5) 0.068(13) Uiso 1 1 d . . .
H3WA H 0.172(8) -0.425(7) -0.454(7) 0.13(3) Uiso 1 1 d . . .
H3WB H 0.243(8) -0.530(7) -0.463(6) 0.13(2) Uiso 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 2.1953(19) . ?
Cd1 O7 2.278(2) 1_556 ?
Cd1 O4 2.2979(17) 1_445 ?
Cd1 O6 2.4027(18) 1_556 ?
Cd1 O5 2.436(2) 1_445 ?
Cd1 O1W 2.4650(19) . ?
Cd1 C9 2.688(2) 1_556 ?
Cd1 C6 2.719(2) 1_445 ?
Na1 O2W 2.302(3) . ?
Na1 O3 2.357(2) . ?
Na1 O3W 2.403(3) . ?
Na1 O5 2.415(2) 2_545 ?
Na1 O1W 2.473(2) 2_535 ?
Na1 O7 2.972(3) 2_534 ?
Na1 H3WB 2.52(6) . ?
N1 C2 1.352(3) . ?
N1 C1 1.356(3) . ?
N2 C3 1.378(3) . ?
N2 C1 1.387(3) . ?
N2 C4 1.474(3) . ?
N3 C3 1.376(3) . ?
N3 C2 1.390(3) . ?
N3 C7 1.485(3) . ?
O1 C1 1.225(3) . ?
O2 C2 1.226(3) . ?
O3 C3 1.209(3) . ?
O4 C6 1.266(3) . ?
O4 Cd1 2.2979(17) 1_665 ?
O5 C6 1.238(3) . ?
O5 Na1 2.415(2) 2_545 ?
O5 Cd1 2.4360(19) 1_665 ?
O6 C9 1.234(3) . ?
O6 Cd1 2.4027(18) 1_554 ?
O7 C9 1.259(3) . ?
O7 Cd1 2.278(2) 1_554 ?
O7 Na1 2.972(3) 2_534 ?
O1W Na1 2.473(2) 2_535 ?
O1W H1WA 0.86(4) . ?
O1W H1WB 0.76(5) . ?
O2W H2WA 0.77(5) . ?
O2W H2WB 0.84(4) . ?
O3W H3WA 0.78(7) . ?
O3W H3WB 0.81(6) . ?
C4 C5 1.510(3) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.514(3) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 Cd1 2.719(2) 1_665 ?
C7 C8 1.509(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.507(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 Cd1 2.688(2) 1_554 ?

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 O7 122.69(9) . 1_556 ?
N1 Cd1 O4 118.94(7) . 1_445 ?
O7 Cd1 O4 111.71(8) 1_556 1_445 ?
N1 Cd1 O6 104.08(7) . 1_556 ?
O7 Cd1 O6 55.15(7) 1_556 1_556 ?
O4 Cd1 O6 130.00(7) 1_445 1_556 ?
N1 Cd1 O5 120.47(7) . 1_445 ?
O7 Cd1 O5 109.60(9) 1_556 1_445 ?
O4 Cd1 O5 54.71(6) 1_445 1_445 ?
O6 Cd1 O5 82.71(7) 1_556 1_445 ?
N1 Cd1 O1W 85.71(7) . . ?
O7 Cd1 O1W 77.55(8) 1_556 . ?
O4 Cd1 O1W 80.58(6) 1_445 . ?
O6 Cd1 O1W 129.42(6) 1_556 . ?
O5 Cd1 O1W 134.61(6) 1_445 . ?
N1 Cd1 C9 115.94(7) . 1_556 ?
O7 Cd1 C9 27.84(7) 1_556 1_556 ?
O4 Cd1 C9 125.12(7) 1_445 1_556 ?
O6 Cd1 C9 27.32(7) 1_556 1_556 ?
O5 Cd1 C9 96.80(8) 1_445 1_556 ?
O1W Cd1 C9 103.86(7) . 1_556 ?
N1 Cd1 C6 123.59(7) . 1_445 ?
O7 Cd1 C6 113.71(9) 1_556 1_445 ?
O4 Cd1 C6 27.63(7) 1_445 1_445 ?
O6 Cd1 C6 106.80(7) 1_556 1_445 ?
O5 Cd1 C6 27.09(7) 1_445 1_445 ?
O1W Cd1 C6 107.97(7) . 1_445 ?
C9 Cd1 C6 113.12(8) 1_556 1_445 ?
O2W Na1 O3 92.94(10) . . ?
O2W Na1 O3W 96.69(12) . . ?
O3 Na1 O3W 165.15(11) . . ?
O2W Na1 O5 88.61(10) . 2_545 ?
O3 Na1 O5 79.80(8) . 2_545 ?
O3W Na1 O5 89.14(10) . 2_545 ?
O2W Na1 O1W 162.75(10) . 2_535 ?
O3 Na1 O1W 94.69(8) . 2_535 ?
O3W Na1 O1W 79.23(10) . 2_535 ?
O5 Na1 O1W 107.96(8) 2_545 2_535 ?
O2W Na1 O7 97.83(9) . 2_534 ?
O3 Na1 O7 129.03(8) . 2_534 ?
O3W Na1 O7 60.73(10) . 2_534 ?
O5 Na1 O7 149.66(8) 2_545 2_534 ?
O1W Na1 O7 65.46(7) 2_535 2_534 ?
O2W Na1 H3WB 90.3(14) . . ?
O3 Na1 H3WB 172.9(15) . . ?
O3W Na1 H3WB 18.8(15) . . ?
O5 Na1 H3WB 106.7(15) 2_545 . ?
O1W Na1 H3WB 80.5(14) 2_535 . ?
O7 Na1 H3WB 44.1(15) 2_534 . ?
C2 N1 C1 122.1(2) . . ?
C2 N1 Cd1 118.37(15) . . ?
C1 N1 Cd1 118.85(15) . . ?
C3 N2 C1 123.33(19) . . ?
C3 N2 C4 117.3(2) . . ?
C1 N2 C4 119.1(2) . . ?
C3 N3 C2 122.86(19) . . ?
C3 N3 C7 117.7(2) . . ?
C2 N3 C7 119.24(19) . . ?
C3 O3 Na1 174.2(2) . . ?
C6 O4 Cd1 95.02(14) . 1_665 ?
C6 O5 Na1 135.67(17) . 2_545 ?
C6 O5 Cd1 89.28(15) . 1_665 ?
Na1 O5 Cd1 131.59(8) 2_545 1_665 ?
C9 O6 Cd1 89.33(15) . 1_554 ?
C9 O7 Cd1 94.52(16) . 1_554 ?
C9 O7 Na1 134.0(2) . 2_534 ?
Cd1 O7 Na1 97.07(8) 1_554 2_534 ?
Cd1 O1W Na1 106.69(8) . 2_535 ?
Cd1 O1W H1WA 106(2) . . ?
Na1 O1W H1WA 127(2) 2_535 . ?
Cd1 O1W H1WB 104(4) . . ?
Na1 O1W H1WB 103(4) 2_535 . ?
H1WA O1W H1WB 108(4) . . ?
Na1 O2W H2WA 115(3) . . ?
Na1 O2W H2WB 136(3) . . ?
H2WA O2W H2WB 104(4) . . ?
Na1 O3W H3WA 132(5) . . ?
Na1 O3W H3WB 89(4) . . ?
H3WA O3W H3WB 119(6) . . ?
O1 C1 N1 121.7(2) . . ?
O1 C1 N2 120.5(2) . . ?
N1 C1 N2 117.8(2) . . ?
O2 C2 N1 121.7(2) . . ?
O2 C2 N3 120.0(2) . . ?
N1 C2 N3 118.3(2) . . ?
O3 C3 N3 122.4(2) . . ?
O3 C3 N2 122.1(2) . . ?
N3 C3 N2 115.5(2) . . ?
N2 C4 C5 113.1(2) . . ?
N2 C4 H4A 109.0 . . ?
C5 C4 H4A 109.0 . . ?
N2 C4 H4B 109.0 . . ?
C5 C4 H4B 109.0 . . ?
H4A C4 H4B 107.8 . . ?
C4 C5 C6 112.0(2) . . ?
C4 C5 H5A 109.2 . . ?
C6 C5 H5A 109.2 . . ?
C4 C5 H5B 109.2 . . ?
C6 C5 H5B 109.2 . . ?
H5A C5 H5B 107.9 . . ?
O5 C6 O4 121.0(2) . . ?
O5 C6 C5 120.4(2) . . ?
O4 C6 C5 118.6(2) . . ?
O5 C6 Cd1 63.63(13) . 1_665 ?
O4 C6 Cd1 57.35(12) . 1_665 ?
C5 C6 Cd1 175.58(18) . 1_665 ?
N3 C7 C8 110.33(19) . . ?
N3 C7 H7A 109.6 . . ?
C8 C7 H7A 109.6 . . ?
N3 C7 H7B 109.6 . . ?
C8 C7 H7B 109.6 . . ?
H7A C7 H7B 108.1 . . ?
C9 C8 C7 114.1(2) . . ?
C9 C8 H8A 108.7 . . ?
C7 C8 H8A 108.7 . . ?
C9 C8 H8B 108.7 . . ?
C7 C8 H8B 108.7 . . ?
H8A C8 H8B 107.6 . . ?
O6 C9 O7 121.0(2) . . ?
O6 C9 C8 121.3(2) . . ?
O7 C9 C8 117.7(2) . . ?
O6 C9 Cd1 63.35(13) . 1_554 ?
O7 C9 Cd1 57.65(13) . 1_554 ?
C8 C9 Cd1 174.99(19) . 1_554 ?

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
O7 Cd1 N1 C2 162.89(15) 1_556 . . . ?
O4 Cd1 N1 C2 13.89(19) 1_445 . . . ?
O6 Cd1 N1 C2 -139.72(16) 1_556 . . . ?
O5 Cd1 N1 C2 -49.97(19) 1_445 . . . ?
O1W Cd1 N1 C2 90.65(17) . . . . ?
C9 Cd1 N1 C2 -166.01(16) 1_556 . . . ?
C6 Cd1 N1 C2 -18.1(2) 1_445 . . . ?
O7 Cd1 N1 C1 -7.9(2) 1_556 . . . ?
O4 Cd1 N1 C1 -156.92(16) 1_445 . . . ?
O6 Cd1 N1 C1 49.47(18) 1_556 . . . ?
O5 Cd1 N1 C1 139.22(16) 1_445 . . . ?
O1W Cd1 N1 C1 -80.16(17) . . . . ?
C9 Cd1 N1 C1 23.2(2) 1_556 . . . ?
C6 Cd1 N1 C1 171.09(16) 1_445 . . . ?
O2W Na1 O3 C3 129.0(18) . . . . ?
O3W Na1 O3 C3 -100.6(19) . . . . ?
O5 Na1 O3 C3 -143.0(18) 2_545 . . . ?
O1W Na1 O3 C3 -35.5(18) 2_535 . . . ?
O7 Na1 O3 C3 26.4(19) 2_534 . . . ?
N1 Cd1 O1W Na1 92.74(9) . . . 2_535 ?
O7 Cd1 O1W Na1 -32.10(10) 1_556 . . 2_535 ?
O4 Cd1 O1W Na1 -146.97(9) 1_445 . . 2_535 ?
O6 Cd1 O1W Na1 -11.98(13) 1_556 . . 2_535 ?
O5 Cd1 O1W Na1 -137.45(9) 1_445 . . 2_535 ?
C9 Cd1 O1W Na1 -22.94(10) 1_556 . . 2_535 ?
C6 Cd1 O1W Na1 -143.28(8) 1_445 . . 2_535 ?
C2 N1 C1 O1 -175.2(2) . . . . ?
Cd1 N1 C1 O1 -4.8(3) . . . . ?
C2 N1 C1 N2 4.3(3) . . . . ?
Cd1 N1 C1 N2 174.71(15) . . . . ?
C3 N2 C1 O1 175.8(2) . . . . ?
C4 N2 C1 O1 1.9(3) . . . . ?
C3 N2 C1 N1 -3.7(3) . . . . ?
C4 N2 C1 N1 -177.6(2) . . . . ?
C1 N1 C2 O2 177.7(2) . . . . ?
Cd1 N1 C2 O2 7.2(3) . . . . ?
C1 N1 C2 N3 -3.2(3) . . . . ?
Cd1 N1 C2 N3 -173.65(15) . . . . ?
C3 N3 C2 O2 -179.5(2) . . . . ?
C7 N3 C2 O2 -5.2(3) . . . . ?
C3 N3 C2 N1 1.3(3) . . . . ?
C7 N3 C2 N1 175.6(2) . . . . ?
Na1 O3 C3 N3 -131.8(17) . . . . ?
Na1 O3 C3 N2 47.2(19) . . . . ?
C2 N3 C3 O3 178.3(2) . . . . ?
C7 N3 C3 O3 3.9(3) . . . . ?
C2 N3 C3 N2 -0.8(3) . . . . ?
C7 N3 C3 N2 -175.1(2) . . . . ?
C1 N2 C3 O3 -177.1(2) . . . . ?
C4 N2 C3 O3 -3.0(3) . . . . ?
C1 N2 C3 N3 2.0(3) . . . . ?
C4 N2 C3 N3 175.99(19) . . . . ?
C3 N2 C4 C5 90.2(3) . . . . ?
C1 N2 C4 C5 -95.5(3) . . . . ?
N2 C4 C5 C6 -178.0(2) . . . . ?
Na1 O5 C6 O4 160.79(19) 2_545 . . . ?
Cd1 O5 C6 O4 1.2(2) 1_665 . . . ?
Na1 O5 C6 C5 -18.4(4) 2_545 . . . ?
Cd1 O5 C6 C5 -178.0(2) 1_665 . . . ?
Na1 O5 C6 Cd1 159.5(3) 2_545 . . 1_665 ?
Cd1 O4 C6 O5 -1.3(3) 1_665 . . . ?
Cd1 O4 C6 C5 177.9(2) 1_665 . . . ?
C4 C5 C6 O5 -165.3(2) . . . . ?
C4 C5 C6 O4 15.5(4) . . . . ?
C4 C5 C6 Cd1 39(3) . . . 1_665 ?
C3 N3 C7 C8 84.2(3) . . . . ?
C2 N3 C7 C8 -90.4(3) . . . . ?
N3 C7 C8 C9 177.0(2) . . . . ?
Cd1 O6 C9 O7 -0.8(3) 1_554 . . . ?
Cd1 O6 C9 C8 177.8(2) 1_554 . . . ?
Cd1 O7 C9 O6 0.8(3) 1_554 . . . ?
Na1 O7 C9 O6 105.2(3) 2_534 . . . ?
Cd1 O7 C9 C8 -177.8(2) 1_554 . . . ?
Na1 O7 C9 C8 -73.4(3) 2_534 . . . ?
Na1 O7 C9 Cd1 104.4(2) 2_534 . . 1_554 ?
C7 C8 C9 O6 12.6(4) . . . . ?
C7 C8 C9 O7 -168.8(3) . . . . ?
C7 C8 C9 Cd1 169(2) . . . 1_554 ?

_diffrn_measured_fraction_theta_max 0.964
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.964
_refine_diff_density_max         0.378
_refine_diff_density_min         -0.652
_refine_diff_density_rms         0.078
####################################################################### 
# 
# 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_p
_database_code_depnum_ccdc_archive 'CCDC 894749'
_audit_update_record             
;
2016-01-14 deposited with the CCDC.
2016-02-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C9 H11 Cd N3 O8'
_chemical_formula_weight         401.61

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

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

_cell_length_a                   14.2044(9)
_cell_length_b                   7.8754(5)
_cell_length_c                   22.2696(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2491.2(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5461
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      27.31

_exptl_crystal_description       blcok
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.142
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1584
_exptl_absorpt_coefficient_mu    1.801
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        none
_diffrn_reflns_number            14508
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_sigmaI/netI    0.0200
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.32
_diffrn_reflns_theta_max         27.51
_reflns_number_total             2856
_reflns_number_gt                2494
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of 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)+(0.0323P)²+1.6023P] 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         2856
_refine_ls_number_parameters     198
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0255
_refine_ls_R_factor_gt           0.0208
_refine_ls_wR_factor_ref         0.0552
_refine_ls_wR_factor_gt          0.0525
_refine_ls_goodness_of_fit_ref   0.919
_refine_ls_restrained_S_all      0.919
_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 0.688158(10) 0.073331(19) 0.528138(7) 0.02421(6) Uani 1 1 d . . .
N1 N 0.39330(13) 0.0731(2) 0.71038(8) 0.0266(4) Uani 1 1 d . . .
N2 N 0.41880(13) 0.2505(2) 0.62707(8) 0.0274(4) Uani 1 1 d . . .
N3 N 0.53915(14) 0.0834(2) 0.66442(9) 0.0336(5) Uani 1 1 d . . .
H3A H 0.5967 0.0497 0.6626 0.040 Uiso 1 1 calc R . .
O1 O 0.56327(12) 0.2470(2) 0.58248(7) 0.0391(4) Uani 1 1 d . . .
O2 O 0.51627(15) -0.0814(2) 0.74600(8) 0.0497(5) Uani 1 1 d . . .
O3 O 0.27871(12) 0.2491(2) 0.67601(8) 0.0439(4) Uani 1 1 d . . .
O4 O 0.31826(12) 0.1305(2) 0.92018(7) 0.0367(4) Uani 1 1 d . . .
O5 O 0.22030(11) -0.0074(2) 0.86277(8) 0.0376(4) Uani 1 1 d . . .
O6 O 0.28543(11) 0.6320(2) 0.52059(7) 0.0297(3) Uani 1 1 d . . .
O7 O 0.38521(10) 0.82350(19) 0.55261(7) 0.0300(3) Uani 1 1 d . . .
O1W O 0.57746(14) -0.1261(2) 0.53773(9) 0.0362(4) Uani 1 1 d . . .
C1 C 0.51037(16) 0.1970(3) 0.62189(9) 0.0288(5) Uani 1 1 d . . .
C2 C 0.48488(17) 0.0182(3) 0.70977(10) 0.0322(5) Uani 1 1 d . . .
C3 C 0.35784(16) 0.1951(3) 0.67172(9) 0.0285(4) Uani 1 1 d . . .
C4 C 0.33327(17) 0.0145(3) 0.76050(10) 0.0304(5) Uani 1 1 d . . .
H4A H 0.3432 -0.1059 0.7671 0.037 Uiso 1 1 calc R . .
H4B H 0.2675 0.0318 0.7504 0.037 Uiso 1 1 calc R . .
C5 C 0.35703(17) 0.1115(3) 0.81677(10) 0.0333(5) Uani 1 1 d . . .
H5A H 0.4215 0.0858 0.8279 0.040 Uiso 1 1 calc R . .
H5B H 0.3537 0.2320 0.8080 0.040 Uiso 1 1 calc R . .
C6 C 0.29450(15) 0.0745(3) 0.86939(10) 0.0267(5) Uani 1 1 d . . .
C7 C 0.38107(18) 0.3702(3) 0.58200(10) 0.0335(5) Uani 1 1 d . . .
H7A H 0.3143 0.3487 0.5768 0.040 Uiso 1 1 calc R . .
H7B H 0.4117 0.3491 0.5438 0.040 Uiso 1 1 calc R . .
C8 C 0.39476(18) 0.5530(3) 0.59868(11) 0.0343(5) Uani 1 1 d . . .
H8A H 0.4617 0.5760 0.6018 0.041 Uiso 1 1 calc R . .
H8B H 0.3670 0.5727 0.6379 0.041 Uiso 1 1 calc R . .
C9 C 0.35195(14) 0.6744(3) 0.55436(9) 0.0245(4) Uani 1 1 d . . .
H1WA H 0.601(2) -0.200(4) 0.5537(14) 0.052(10) Uiso 1 1 d . . .
H1WB H 0.524(2) -0.123(4) 0.5438(12) 0.039(8) Uiso 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 O4 2.2232(16) 6_657 ?
Cd1 O7 2.2315(14) 5_666 ?
Cd1 O1W 2.2326(18) . ?
Cd1 O6 2.3876(16) 4_556 ?
Cd1 O1 2.5458(16) . ?
Cd1 O5 2.5524(17) 6_657 ?
Cd1 O6 2.5894(16) 5_666 ?
Cd1 C6 2.737(2) 6_657 ?
N1 C2 1.371(3) . ?
N1 C3 1.385(3) . ?
N1 C4 1.479(3) . ?
N2 C1 1.372(3) . ?
N2 C3 1.389(3) . ?
N2 C7 1.478(3) . ?
N3 C1 1.366(3) . ?
N3 C2 1.370(3) . ?
O1 C1 1.221(3) . ?
O2 C2 1.211(3) . ?
O3 C3 1.206(3) . ?
O4 C6 1.260(3) . ?
O4 Cd1 2.2232(15) 6_557 ?
O5 C6 1.244(3) . ?
O5 Cd1 2.5524(17) 6_557 ?
O6 C9 1.253(3) . ?
O6 Cd1 2.3876(16) 4_456 ?
O6 Cd1 2.5894(16) 5_666 ?
O7 C9 1.267(3) . ?
O7 Cd1 2.2315(15) 5_666 ?
C4 C5 1.506(3) . ?
C5 C6 1.499(3) . ?
C6 Cd1 2.737(2) 6_557 ?
C7 C8 1.499(3) . ?
C8 C9 1.503(3) . ?

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
O4 Cd1 O7 137.02(6) 6_657 5_666 ?
O4 Cd1 O1W 132.72(7) 6_657 . ?
O7 Cd1 O1W 90.25(6) 5_666 . ?
O4 Cd1 O6 83.76(6) 6_657 4_556 ?
O7 Cd1 O6 98.66(6) 5_666 4_556 ?
O1W Cd1 O6 88.55(7) . 4_556 ?
O4 Cd1 O1 102.97(6) 6_657 . ?
O7 Cd1 O1 82.07(5) 5_666 . ?
O1W Cd1 O1 80.89(7) . . ?
O6 Cd1 O1 169.42(6) 4_556 . ?
O4 Cd1 O5 53.78(6) 6_657 6_657 ?
O7 Cd1 O5 160.26(6) 5_666 6_657 ?
O1W Cd1 O5 81.93(6) . 6_657 ?
O6 Cd1 O5 99.22(5) 4_556 6_657 ?
O1 Cd1 O5 78.82(5) . 6_657 ?
O4 Cd1 O6 85.12(6) 6_657 5_666 ?
O7 Cd1 O6 53.39(5) 5_666 5_666 ?
O1W Cd1 O6 140.59(6) . 5_666 ?
O6 Cd1 O6 109.43(5) 4_556 5_666 ?
O1 Cd1 O6 79.56(5) . 5_666 ?
O5 Cd1 O6 126.61(5) 6_657 5_666 ?
O4 Cd1 C6 26.98(6) 6_657 6_657 ?
O7 Cd1 C6 158.20(6) 5_666 6_657 ?
O1W Cd1 C6 108.14(7) . 6_657 ?
O6 Cd1 C6 93.54(6) 4_556 6_657 ?
O1 Cd1 C6 89.22(6) . 6_657 ?
O5 Cd1 C6 26.93(6) 6_657 6_657 ?
O6 Cd1 C6 105.46(6) 5_666 6_657 ?
C2 N1 C3 123.88(19) . . ?
C2 N1 C4 117.16(18) . . ?
C3 N1 C4 118.43(18) . . ?
C1 N2 C3 123.71(18) . . ?
C1 N2 C7 118.85(19) . . ?
C3 N2 C7 117.43(18) . . ?
C1 N3 C2 126.0(2) . . ?
C1 O1 Cd1 126.70(14) . . ?
C6 O4 Cd1 99.85(13) . 6_557 ?
C6 O5 Cd1 84.81(14) . 6_557 ?
C9 O6 Cd1 152.83(14) . 4_456 ?
C9 O6 Cd1 84.46(12) . 5_666 ?
Cd1 O6 Cd1 120.02(6) 4_456 5_666 ?
C9 O7 Cd1 100.85(12) . 5_666 ?
O1 C1 N3 121.7(2) . . ?
O1 C1 N2 123.0(2) . . ?
N3 C1 N2 115.25(19) . . ?
O2 C2 N1 123.2(2) . . ?
O2 C2 N3 121.8(2) . . ?
N1 C2 N3 115.04(19) . . ?
O3 C3 N1 122.3(2) . . ?
O3 C3 N2 121.8(2) . . ?
N1 C3 N2 115.86(19) . . ?
N1 C4 C5 109.90(18) . . ?
C6 C5 C4 114.76(19) . . ?
O5 C6 O4 121.0(2) . . ?
O5 C6 C5 120.7(2) . . ?
O4 C6 C5 118.35(19) . . ?
O5 C6 Cd1 68.26(12) . 6_557 ?
O4 C6 Cd1 53.17(11) . 6_557 ?
C5 C6 Cd1 168.39(15) . 6_557 ?
N2 C7 C8 113.40(18) . . ?
C7 C8 C9 113.29(18) . . ?
O6 C9 O7 120.66(19) . . ?
O6 C9 C8 122.00(19) . . ?
O7 C9 C8 117.34(19) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.51
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.381
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.065
####################################################################### 
# 
# 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_p
_database_code_depnum_ccdc_archive 'CCDC 1447288'
_audit_update_record             
;
2016-01-14 deposited with the CCDC.
2016-02-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C9 H14 Cd K N3 O10'
_chemical_formula_weight         475.73

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'
K K 0.2009 0.2494 '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           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.5713(17)
_cell_length_b                   9.793(2)
_cell_length_c                   9.910(2)
_cell_angle_alpha                97.99(3)
_cell_angle_beta                 90.62(3)
_cell_angle_gamma                112.72(3)
_cell_volume                     757.9(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3162
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      27.59

_exptl_crystal_description       rod
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.085
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             472
_exptl_absorpt_coefficient_mu    1.775
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        none
_diffrn_reflns_number            4808
_diffrn_reflns_av_R_equivalents  0.0167
_diffrn_reflns_av_sigmaI/netI    0.0346
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.08
_diffrn_reflns_theta_max         27.59
_reflns_number_total             3368
_reflns_number_gt                3102
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of 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)+(0.0370P)²+1.0645P] 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         3368
_refine_ls_number_parameters     241
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0288
_refine_ls_wR_factor_ref         0.0699
_refine_ls_wR_factor_gt          0.0677
_refine_ls_goodness_of_fit_ref   0.928
_refine_ls_restrained_S_all      0.928
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.001

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 0.47990(3) 0.67580(2) 0.73056(2) 0.02168(8) Uani 1 1 d . . .
K1 K 0.94918(9) 0.71516(9) 0.82065(7) 0.03439(17) Uani 1 1 d . . .
N1 N 0.5994(3) 0.8457(3) 0.5960(2) 0.0223(5) Uani 1 1 d . . .
N2 N 0.8312(3) 1.0594(3) 0.5553(2) 0.0214(5) Uani 1 1 d . . .
N3 N 0.6180(3) 0.9267(3) 0.3815(2) 0.0213(5) Uani 1 1 d . . .
O1 O 0.3953(3) 0.7231(2) 0.4264(2) 0.0328(5) Uani 1 1 d . . .
O2 O 0.8439(3) 1.1335(3) 0.3479(2) 0.0404(6) Uani 1 1 d . . .
O3 O 0.8233(3) 0.9580(3) 0.7494(2) 0.0376(6) Uani 1 1 d . . .
O4 O 1.2932(3) 1.4312(2) 0.6453(2) 0.0317(5) Uani 1 1 d . . .
O5 O 1.1780(3) 1.5770(3) 0.7483(3) 0.0434(6) Uani 1 1 d . . .
O6 O 0.4885(3) 0.8250(3) -0.0511(2) 0.0343(5) Uani 1 1 d . . .
O7 O 0.6164(3) 0.6695(3) -0.0708(2) 0.0389(6) Uani 1 1 d . . .
O1W O 0.6785(3) 0.5771(3) 0.6325(3) 0.0309(5) Uani 1 1 d . . .
O2W O 1.1848(4) 0.8502(4) 1.0172(4) 0.0638(10) Uani 1 1 d . . .
O3W O 0.7863(7) 0.4705(5) 0.9369(6) 0.0865(14) Uani 1 1 d . . .
C1 C 0.5309(4) 0.8263(3) 0.4674(3) 0.0204(5) Uani 1 1 d . . .
C2 C 0.7685(4) 1.0462(3) 0.4231(3) 0.0229(6) Uani 1 1 d . . .
C3 C 0.7535(4) 0.9538(3) 0.6398(3) 0.0223(6) Uani 1 1 d . . .
C4 C 0.9986(4) 1.1797(3) 0.5996(4) 0.0291(7) Uani 1 1 d . . .
H4A H 1.0696 1.1919 0.5229 0.035 Uiso 1 1 calc R . .
H4B H 1.0520 1.1499 0.6705 0.035 Uiso 1 1 calc R . .
C5 C 0.9901(4) 1.3282(3) 0.6533(4) 0.0344(8) Uani 1 1 d . . .
H5A H 0.9291 1.3190 0.7356 0.041 Uiso 1 1 calc R . .
H5B H 0.9269 1.3536 0.5860 0.041 Uiso 1 1 calc R . .
C6 C 1.1633(4) 1.4536(3) 0.6849(3) 0.0257(6) Uani 1 1 d . . .
C7 C 0.5550(4) 0.8984(4) 0.2362(3) 0.0278(6) Uani 1 1 d . . .
H7A H 0.5799 0.9932 0.2038 0.033 Uiso 1 1 calc R . .
H7B H 0.4329 0.8437 0.2278 0.033 Uiso 1 1 calc R . .
C8 C 0.6377(5) 0.8090(4) 0.1497(3) 0.0331(7) Uani 1 1 d . . .
H8A H 0.6188 0.7182 0.1876 0.040 Uiso 1 1 calc R . .
H8B H 0.7591 0.8671 0.1562 0.040 Uiso 1 1 calc R . .
C9 C 0.5752(4) 0.7660(3) 0.0003(3) 0.0250(6) Uani 1 1 d . . .
H2WA H 1.190(5) 0.912(5) 1.079(4) 0.033(11) Uiso 1 1 d . . .
H1WA H 0.686(5) 0.588(4) 0.556(4) 0.031(11) Uiso 1 1 d . . .
H1WB H 0.648(6) 0.494(6) 0.624(5) 0.050(14) Uiso 1 1 d . . .
H2WB H 1.283(10) 0.865(8) 1.001(7) 0.13(3) Uiso 1 1 d . . .
H3WA H 0.760(14) 0.516(13) 1.003(12) 0.23(6) Uiso 1 1 d . . .
H3WB H 0.846(8) 0.426(8) 0.963(7) 0.10(2) Uiso 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 2.219(2) . ?
Cd1 O7 2.299(2) 1_556 ?
Cd1 O4 2.337(2) 1_445 ?
Cd1 O5 2.406(3) 1_445 ?
Cd1 O1W 2.413(2) . ?
Cd1 O6 2.420(2) 1_556 ?
Cd1 C9 2.708(3) 1_556 ?
Cd1 C6 2.728(3) 1_445 ?
K1 O2W 2.599(3) . ?
K1 O2 2.618(3) 2_776 ?
K1 O3W 2.690(4) . ?
K1 O1W 2.733(3) . ?
K1 O5 2.828(3) 1_545 ?
K1 O7 2.951(3) 1_556 ?
K1 O3 3.123(3) . ?
N1 C3 1.354(4) . ?
N1 C1 1.354(4) . ?
N2 C2 1.381(4) . ?
N2 C3 1.390(4) . ?
N2 C4 1.475(4) . ?
N3 C2 1.376(4) . ?
N3 C1 1.389(4) . ?
N3 C7 1.483(4) . ?
O1 C1 1.227(4) . ?
O2 C2 1.210(4) . ?
O2 K1 2.618(3) 2_776 ?
O3 C3 1.222(4) . ?
O4 C6 1.271(4) . ?
O4 Cd1 2.337(2) 1_665 ?
O5 C6 1.242(4) . ?
O5 Cd1 2.406(3) 1_665 ?
O5 K1 2.828(3) 1_565 ?
O6 C9 1.245(4) . ?
O6 Cd1 2.420(2) 1_554 ?
O7 C9 1.262(4) . ?
O7 Cd1 2.299(2) 1_554 ?
O7 K1 2.951(3) 1_554 ?
C4 C5 1.507(4) . ?
C5 C6 1.512(4) . ?
C6 Cd1 2.728(3) 1_665 ?
C7 C8 1.513(4) . ?
C8 C9 1.514(4) . ?
C9 Cd1 2.708(3) 1_554 ?

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 O7 122.31(10) . 1_556 ?
N1 Cd1 O4 122.48(9) . 1_445 ?
O7 Cd1 O4 107.90(9) 1_556 1_445 ?
N1 Cd1 O5 120.48(10) . 1_445 ?
O7 Cd1 O5 110.39(10) 1_556 1_445 ?
O4 Cd1 O5 54.77(8) 1_445 1_445 ?
N1 Cd1 O1W 81.41(10) . . ?
O7 Cd1 O1W 81.20(9) 1_556 . ?
O4 Cd1 O1W 80.30(8) 1_445 . ?
O5 Cd1 O1W 135.07(9) 1_445 . ?
N1 Cd1 O6 103.53(9) . 1_556 ?
O7 Cd1 O6 55.06(8) 1_556 1_556 ?
O4 Cd1 O6 128.80(9) 1_445 1_556 ?
O5 Cd1 O6 84.27(9) 1_445 1_556 ?
O1W Cd1 O6 131.55(9) . 1_556 ?
N1 Cd1 C9 115.68(9) . 1_556 ?
O7 Cd1 C9 27.69(9) 1_556 1_556 ?
O4 Cd1 C9 121.79(9) 1_445 1_556 ?
O5 Cd1 C9 97.93(10) 1_445 1_556 ?
O1W Cd1 C9 106.89(9) . 1_556 ?
O6 Cd1 C9 27.37(8) 1_556 1_556 ?
N1 Cd1 C6 125.60(10) . 1_445 ?
O7 Cd1 C6 112.08(10) 1_556 1_445 ?
O4 Cd1 C6 27.70(9) 1_445 1_445 ?
O5 Cd1 C6 27.07(9) 1_445 1_445 ?
O1W Cd1 C6 108.00(9) . 1_445 ?
O6 Cd1 C6 107.22(10) 1_556 1_445 ?
C9 Cd1 C6 112.19(10) 1_556 1_445 ?
O2W K1 O2 88.88(11) . 2_776 ?
O2W K1 O3W 95.94(16) . . ?
O2 K1 O3W 154.41(14) 2_776 . ?
O2W K1 O1W 174.13(10) . . ?
O2 K1 O1W 95.51(9) 2_776 . ?
O3W K1 O1W 81.77(14) . . ?
O2W K1 O5 79.80(11) . 1_545 ?
O2 K1 O5 71.43(9) 2_776 1_545 ?
O3W K1 O5 84.68(14) . 1_545 ?
O1W K1 O5 105.28(8) . 1_545 ?
O2W K1 O7 108.96(10) . 1_556 ?
O2 K1 O7 140.68(8) 2_776 1_556 ?
O3W K1 O7 60.63(13) . 1_556 ?
O1W K1 O7 65.20(7) . 1_556 ?
O5 K1 O7 144.55(8) 1_545 1_556 ?
O2W K1 O3 105.64(11) . . ?
O2 K1 O3 72.42(8) 2_776 . ?
O3W K1 O3 129.42(13) . . ?
O1W K1 O3 72.15(8) . . ?
O5 K1 O3 143.30(8) 1_545 . ?
O7 K1 O3 69.14(7) 1_556 . ?
C3 N1 C1 122.0(2) . . ?
C3 N1 Cd1 117.31(19) . . ?
C1 N1 Cd1 119.91(19) . . ?
C2 N2 C3 122.5(2) . . ?
C2 N2 C4 117.4(2) . . ?
C3 N2 C4 119.7(3) . . ?
C2 N3 C1 122.5(2) . . ?
C2 N3 C7 118.1(2) . . ?
C1 N3 C7 119.3(2) . . ?
C2 O2 K1 166.4(2) . 2_776 ?
C3 O3 K1 124.9(2) . . ?
C6 O4 Cd1 93.55(18) . 1_665 ?
C6 O5 Cd1 91.08(19) . 1_665 ?
C6 O5 K1 134.5(2) . 1_565 ?
Cd1 O5 K1 132.53(10) 1_665 1_565 ?
C9 O6 Cd1 89.30(18) . 1_554 ?
C9 O7 Cd1 94.48(19) . 1_554 ?
C9 O7 K1 127.2(2) . 1_554 ?
Cd1 O7 K1 97.46(8) 1_554 1_554 ?
Cd1 O1W K1 100.77(9) . . ?
O1 C1 N1 121.5(3) . . ?
O1 C1 N3 120.1(3) . . ?
N1 C1 N3 118.4(3) . . ?
O2 C2 N3 122.2(3) . . ?
O2 C2 N2 121.6(3) . . ?
N3 C2 N2 116.1(2) . . ?
O3 C3 N1 121.2(3) . . ?
O3 C3 N2 120.8(3) . . ?
N1 C3 N2 117.9(3) . . ?
N2 C4 C5 113.5(3) . . ?
C4 C5 C6 112.8(3) . . ?
O5 C6 O4 120.6(3) . . ?
O5 C6 C5 120.2(3) . . ?
O4 C6 C5 119.2(3) . . ?
O5 C6 Cd1 61.85(17) . 1_665 ?
O4 C6 Cd1 58.75(15) . 1_665 ?
C5 C6 Cd1 177.4(2) . 1_665 ?
N3 C7 C8 110.4(2) . . ?
C7 C8 C9 115.0(3) . . ?
O6 C9 O7 121.2(3) . . ?
O6 C9 C8 121.4(3) . . ?
O7 C9 C8 117.4(3) . . ?
O6 C9 Cd1 63.32(16) . 1_554 ?
O7 C9 Cd1 57.83(16) . 1_554 ?
C8 C9 Cd1 175.2(2) . 1_554 ?

_diffrn_measured_fraction_theta_max 0.961
_diffrn_reflns_theta_full        27.59
_diffrn_measured_fraction_theta_full 0.961
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.718
_refine_diff_density_rms         0.098
####################################################################### 
# 
# 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_b
_database_code_depnum_ccdc_archive 'CCDC 1447289'
_audit_update_record             
;
2016-01-14 deposited with the CCDC.
2016-02-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H17 Cd N4 O9'
_chemical_formula_weight         449.68

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           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.6333(3)
_cell_length_b                   9.7461(3)
_cell_length_c                   10.2243(3)
_cell_angle_alpha                92.7420(10)
_cell_angle_beta                 105.9500(10)
_cell_angle_gamma                115.0390(10)
_cell_volume                     736.00(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3482
_cell_measurement_theta_min      2.75
_cell_measurement_theta_max      28.09

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.029
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             450
_exptl_absorpt_coefficient_mu    1.543
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        none
_diffrn_reflns_number            12193
_diffrn_reflns_av_R_equivalents  0.0190
_diffrn_reflns_av_sigmaI/netI    0.0160
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.11
_diffrn_reflns_theta_max         28.09
_reflns_number_total             3513
_reflns_number_gt                3434
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of 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)+(0.0330P)²+0.2163P] 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         3513
_refine_ls_number_parameters     253
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0171
_refine_ls_R_factor_gt           0.0156
_refine_ls_wR_factor_ref         0.0599
_refine_ls_wR_factor_gt          0.0480
_refine_ls_goodness_of_fit_ref   1.323
_refine_ls_restrained_S_all      1.323
_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 0.856207(16) 0.354832(13) 0.367558(12) 0.01200(6) Uani 1 1 d . . .
H10A H 0.319(3) 0.446(3) 0.903(3) 0.021(6) Uiso 1 1 d . . .
H10B H 0.460(3) 0.387(3) 0.889(3) 0.021(6) Uiso 1 1 d . . .
H4C H 0.300(4) 0.339(3) 1.093(3) 0.028(7) Uiso 1 1 d . . .
H4D H 0.271(4) 0.225(4) 0.981(3) 0.028(7) Uiso 1 1 d . . .
H4E H 0.445(4) 0.294(3) 1.085(3) 0.028(7) Uiso 1 1 d . . .
N1 N 0.8071(2) 0.20661(17) 0.52758(16) 0.0129(3) Uani 1 1 d . . .
N2 N 0.6864(2) -0.05008(17) 0.56303(16) 0.0125(3) Uani 1 1 d . . .
N3 N 0.8222(2) 0.15416(17) 0.75206(16) 0.0130(3) Uani 1 1 d . . .
N4 N 0.3529(2) 0.3084(2) 1.03585(19) 0.0163(3) Uani 1 1 d . . .
O1 O 0.97074(19) 0.39859(15) 0.71852(14) 0.0175(3) Uani 1 1 d . . .
O2 O 0.6648(2) 0.00679(16) 0.34760(14) 0.0181(3) Uani 1 1 d . . .
O3 O 0.7173(2) -0.09495(16) 0.78306(15) 0.0201(3) Uani 1 1 d . . .
O4 O 0.58377(19) -0.48437(16) 0.35474(15) 0.0189(3) Uani 1 1 d . . .
O5 O 0.84202(18) -0.46137(15) 0.49680(14) 0.0149(3) Uani 1 1 d . . .
O6 O 0.91504(18) 0.25148(15) 1.18037(14) 0.0152(3) Uani 1 1 d . . .
O7 O 0.67091(18) 0.28358(16) 1.14561(14) 0.0165(3) Uani 1 1 d . . .
O1W O 0.1467(2) 0.06031(19) 0.80973(18) 0.0241(3) Uani 1 1 d . . .
O2W O 0.7316(2) 0.5072(2) 0.80997(18) 0.0247(3) Uani 1 1 d . . .
C1 C 0.8721(2) 0.2607(2) 0.66633(19) 0.0124(3) Uani 1 1 d . . .
C2 C 0.7172(2) 0.0535(2) 0.47352(19) 0.0127(3) Uani 1 1 d . . .
C3 C 0.7402(2) -0.0034(2) 0.70503(19) 0.0133(3) Uani 1 1 d . . .
C4 C 0.6179(3) -0.2149(2) 0.5084(2) 0.0142(3) Uani 1 1 d . . .
H4A H 0.5447 -0.2397 0.4116 0.017 Uiso 1 1 calc R . .
H4B H 0.5427 -0.2772 0.5591 0.017 Uiso 1 1 calc R . .
C5 C 0.7768(3) -0.2505(2) 0.5232(2) 0.0181(4) Uani 1 1 d . . .
H5A H 0.8611 -0.1752 0.4859 0.022 Uiso 1 1 calc R . .
H5B H 0.8388 -0.2383 0.6209 0.022 Uiso 1 1 calc R . .
C6 C 0.7259(2) -0.4106(2) 0.45152(19) 0.0125(3) Uani 1 1 d . . .
C7 C 0.8781(3) 0.2061(2) 0.90219(19) 0.0144(3) Uani 1 1 d . . .
H7A H 0.9686 0.3133 0.9275 0.017 Uiso 1 1 calc R . .
H7B H 0.9319 0.1456 0.9505 0.017 Uiso 1 1 calc R . .
C8 C 0.7168(3) 0.1890(2) 0.94610(19) 0.0173(4) Uani 1 1 d . . .
H8A H 0.6615 0.2476 0.8959 0.021 Uiso 1 1 calc R . .
H8B H 0.6275 0.0815 0.9221 0.021 Uiso 1 1 calc R . .
C9 C 0.7713(2) 0.2447(2) 1.09939(18) 0.0124(3) Uani 1 1 d . . .
C10 C 0.4211(3) 0.4273(2) 0.9528(2) 0.0167(4) Uani 1 1 d . . .
H1A H 0.093(4) -0.029(4) 0.818(3) 0.025(7) Uiso 1 1 d . . .
H2A H 0.819(5) 0.529(4) 0.794(3) 0.040(9) Uiso 1 1 d . . .
H2B H 0.653(5) 0.490(4) 0.753(4) 0.045(10) Uiso 1 1 d . . .
H1B H 0.205(4) 0.061(3) 0.770(3) 0.031(8) Uiso 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 O5 2.2401(13) 1_565 ?
Cd1 N1 2.2433(15) . ?
Cd1 O7 2.2593(13) 1_554 ?
Cd1 O5 2.3185(13) 2_756 ?
Cd1 O6 2.3914(13) 1_554 ?
Cd1 O1 2.5822(13) 2_766 ?
Cd1 C9 2.6749(18) 1_554 ?
Cd1 Cd1 3.3362(2) 2_766 ?
N1 C2 1.356(2) . ?
N1 C1 1.359(2) . ?
N2 C3 1.385(2) . ?
N2 C2 1.387(2) . ?
N2 C4 1.474(2) . ?
N3 C3 1.383(2) . ?
N3 C1 1.396(2) . ?
N3 C7 1.469(2) . ?
N4 C10 1.484(2) . ?
N4 H4C 0.94(3) . ?
N4 H4D 0.85(3) . ?
N4 H4E 0.88(3) . ?
O1 C1 1.237(2) . ?
O1 Cd1 2.5822(13) 2_766 ?
O2 C2 1.232(2) . ?
O3 C3 1.215(2) . ?
O4 C6 1.233(2) . ?
O5 C6 1.285(2) . ?
O5 Cd1 2.2401(13) 1_545 ?
O5 Cd1 2.3185(13) 2_756 ?
O6 C9 1.261(2) . ?
O6 Cd1 2.3914(13) 1_556 ?
O7 C9 1.266(2) . ?
O7 Cd1 2.2593(13) 1_556 ?
O1W H1A 0.82(3) . ?
O1W H1B 0.73(3) . ?
O2W H2A 0.76(4) . ?
O2W H2B 0.71(4) . ?
C4 C5 1.522(3) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.517(3) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C7 C8 1.524(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.506(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 Cd1 2.6749(18) 1_556 ?
C10 C10 1.519(4) 2_667 ?
C10 H10A 0.98(3) . ?
C10 H10B 0.95(3) . ?

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
O5 Cd1 N1 89.63(5) 1_565 . ?
O5 Cd1 O7 114.85(5) 1_565 1_554 ?
N1 Cd1 O7 123.29(5) . 1_554 ?
O5 Cd1 O5 85.93(5) 1_565 2_756 ?
N1 Cd1 O5 85.05(5) . 2_756 ?
O7 Cd1 O5 142.83(5) 1_554 2_756 ?
O5 Cd1 O6 154.98(5) 1_565 1_554 ?
N1 Cd1 O6 114.99(5) . 1_554 ?
O7 Cd1 O6 56.28(5) 1_554 1_554 ?
O5 Cd1 O6 91.56(5) 2_756 1_554 ?
O5 Cd1 O1 76.99(5) 1_565 2_766 ?
N1 Cd1 O1 154.38(5) . 2_766 ?
O7 Cd1 O1 82.31(5) 1_554 2_766 ?
O5 Cd1 O1 72.44(5) 2_756 2_766 ?
O6 Cd1 O1 78.52(4) 1_554 2_766 ?
O5 Cd1 C9 138.38(5) 1_565 1_554 ?
N1 Cd1 C9 124.05(5) . 1_554 ?
O7 Cd1 C9 28.17(5) 1_554 1_554 ?
O5 Cd1 C9 117.58(5) 2_756 1_554 ?
O6 Cd1 C9 28.12(5) 1_554 1_554 ?
O1 Cd1 C9 78.47(5) 2_766 1_554 ?
O5 Cd1 Cd1 43.88(3) 1_565 2_766 ?
N1 Cd1 Cd1 86.31(4) . 2_766 ?
O7 Cd1 Cd1 146.71(4) 1_554 2_766 ?
O5 Cd1 Cd1 42.05(3) 2_756 2_766 ?
O6 Cd1 Cd1 128.85(3) 1_554 2_766 ?
O1 Cd1 Cd1 68.85(3) 2_766 2_766 ?
C9 Cd1 Cd1 145.46(4) 1_554 2_766 ?
C2 N1 C1 121.97(15) . . ?
C2 N1 Cd1 113.25(12) . . ?
C1 N1 Cd1 124.57(12) . . ?
C3 N2 C2 122.62(15) . . ?
C3 N2 C4 117.93(15) . . ?
C2 N2 C4 118.84(15) . . ?
C3 N3 C1 122.64(15) . . ?
C3 N3 C7 116.46(15) . . ?
C1 N3 C7 120.38(15) . . ?
C10 N4 H4C 110.7(17) . . ?
C10 N4 H4D 108.9(19) . . ?
H4C N4 H4D 107(3) . . ?
C10 N4 H4E 107.8(19) . . ?
H4C N4 H4E 111(2) . . ?
H4D N4 H4E 111(3) . . ?
C1 O1 Cd1 136.05(12) . 2_766 ?
C6 O5 Cd1 122.34(12) . 1_545 ?
C6 O5 Cd1 135.96(12) . 2_756 ?
Cd1 O5 Cd1 94.07(5) 1_545 2_756 ?
C9 O6 Cd1 88.54(11) . 1_556 ?
C9 O7 Cd1 94.48(11) . 1_556 ?
H1A O1W H1B 106(3) . . ?
H2A O2W H2B 117(4) . . ?
O1 C1 N1 123.00(16) . . ?
O1 C1 N3 119.40(17) . . ?
N1 C1 N3 117.59(16) . . ?
O2 C2 N1 120.95(16) . . ?
O2 C2 N2 120.42(17) . . ?
N1 C2 N2 118.63(16) . . ?
O3 C3 N3 122.29(17) . . ?
O3 C3 N2 122.16(17) . . ?
N3 C3 N2 115.56(15) . . ?
N2 C4 C5 109.37(15) . . ?
N2 C4 H4A 109.8 . . ?
C5 C4 H4A 109.8 . . ?
N2 C4 H4B 109.8 . . ?
C5 C4 H4B 109.8 . . ?
H4A C4 H4B 108.2 . . ?
C6 C5 C4 114.65(16) . . ?
C6 C5 H5A 108.6 . . ?
C4 C5 H5A 108.6 . . ?
C6 C5 H5B 108.6 . . ?
C4 C5 H5B 108.6 . . ?
H5A C5 H5B 107.6 . . ?
O4 C6 O5 123.04(17) . . ?
O4 C6 C5 121.46(16) . . ?
O5 C6 C5 115.48(16) . . ?
N3 C7 C8 110.79(15) . . ?
N3 C7 H7A 109.5 . . ?
C8 C7 H7A 109.5 . . ?
N3 C7 H7B 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
C9 C8 C7 111.82(16) . . ?
C9 C8 H8A 109.3 . . ?
C7 C8 H8A 109.3 . . ?
C9 C8 H8B 109.3 . . ?
C7 C8 H8B 109.3 . . ?
H8A C8 H8B 107.9 . . ?
O6 C9 O7 120.65(17) . . ?
O6 C9 C8 120.05(16) . . ?
O7 C9 C8 119.30(16) . . ?
O6 C9 Cd1 63.34(9) . 1_556 ?
O7 C9 Cd1 57.36(9) . 1_556 ?
C8 C9 Cd1 176.17(13) . 1_556 ?
N4 C10 C10 109.9(2) . 2_667 ?
N4 C10 H10A 107.1(15) . . ?
C10 C10 H10A 112.0(15) 2_667 . ?
N4 C10 H10B 107.9(15) . . ?
C10 C10 H10B 109.7(16) 2_667 . ?
H10A C10 H10B 110(2) . . ?

_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        28.09
_diffrn_measured_fraction_theta_full 0.981
_refine_diff_density_max         0.635
_refine_diff_density_min         -0.811
_refine_diff_density_rms         0.177
