# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_g_sq_d
_database_code_depnum_ccdc_archive 'CCDC 1851221'
_audit_update_record             
;
2018-06-23 deposited with the CCDC.
2018-12-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H11 Cd N O6'
_chemical_formula_weight         401.64

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

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

_cell_length_a                   7.5577(4)
_cell_length_b                   9.9980(5)
_cell_length_c                   12.2600(6)
_cell_angle_alpha                75.4320(10)
_cell_angle_beta                 79.5900(10)
_cell_angle_gamma                69.4910(10)
_cell_volume                     835.39(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7280
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      25.11

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             396
_exptl_absorpt_coefficient_mu    1.332
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7280
_diffrn_reflns_av_R_equivalents  0.0222
_diffrn_reflns_av_sigmaI/netI    0.0268
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.22
_diffrn_reflns_theta_max         25.11
_reflns_number_total             2955
_reflns_number_gt                2726
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
; 
 Refinement of 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)+(0.0443P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2955
_refine_ls_number_parameters     199
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0244
_refine_ls_R_factor_gt           0.0217
_refine_ls_wR_factor_ref         0.0663
_refine_ls_wR_factor_gt          0.0652
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.078
_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 -0.48228(2) 0.810590(18) 0.955982(14) 0.02731(9) Uani 1 1 d . . .
O1 O -0.2313(3) 0.7228(2) 0.83173(18) 0.0410(5) Uani 1 1 d . . .
O2 O 0.2289(3) 0.47742(19) 0.52949(15) 0.0354(4) Uani 1 1 d . . .
O3 O -0.2618(3) 0.5419(2) 0.97064(17) 0.0367(5) Uani 1 1 d . . .
O4 O -0.6872(4) 0.7158(3) 0.9061(2) 0.0590(7) Uani 1 1 d . . .
H1W H -0.7712 0.7600 0.8590 0.088 Uiso 1 1 d R . .
H2W H -0.7212 0.6480 0.9480 0.088 Uiso 1 1 d R . .
O5 O 0.3904(3) 0.0018(2) 0.81280(19) 0.0499(6) Uani 1 1 d . . .
O6 O 0.3039(3) 0.0746(2) 0.97448(17) 0.0356(5) Uani 1 1 d . . .
N1 N 0.3997(3) 0.7387(2) 0.13895(18) 0.0304(5) Uani 1 1 d . . .
C1 C -0.1825(4) 0.5883(3) 0.8774(2) 0.0283(6) Uani 1 1 d . . .
C2 C -0.0293(3) 0.4850(3) 0.8145(2) 0.0240(5) Uani 1 1 d . . .
C3 C 0.0592(3) 0.3428(3) 0.8688(2) 0.0242(5) Uani 1 1 d . . .
H3 H 0.0253 0.3110 0.9452 0.029 Uiso 1 1 calc R . .
C4 C 0.0257(4) 0.5336(3) 0.7013(2) 0.0269(5) Uani 1 1 d . . .
H4 H -0.0309 0.6298 0.6659 0.032 Uiso 1 1 calc R . .
C5 C 0.4592(4) 0.6027(3) 0.1986(2) 0.0340(6) Uani 1 1 d . . .
H5 H 0.5533 0.5333 0.1636 0.041 Uiso 1 1 calc R . .
C6 C 0.3908(4) 0.5584(3) 0.3082(2) 0.0330(6) Uani 1 1 d . . .
H6 H 0.4371 0.4617 0.3454 0.040 Uiso 1 1 calc R . .
C7 C 0.2521(4) 0.6596(3) 0.3625(2) 0.0292(6) Uani 1 1 d . . .
C8 C 0.1987(3) 0.2485(3) 0.8080(2) 0.0242(5) Uani 1 1 d . . .
C9 C 0.2488(4) 0.2944(3) 0.6945(2) 0.0271(5) Uani 1 1 d . . .
H9 H 0.3381 0.2292 0.6537 0.033 Uiso 1 1 calc R . .
C10 C 0.1657(4) 0.4383(3) 0.6409(2) 0.0258(5) Uani 1 1 d . . .
C11 C 0.1660(4) 0.6293(3) 0.4815(2) 0.0328(6) Uani 1 1 d . . .
H11A H 0.2006 0.6818 0.5264 0.039 Uiso 1 1 calc R . .
H11B H 0.0287 0.6636 0.4832 0.039 Uiso 1 1 calc R . .
C12 C 0.3029(4) 0.0977(3) 0.8684(2) 0.0311(6) Uani 1 1 d . . .
C13 C 0.2639(5) 0.8357(3) 0.1905(3) 0.0455(8) Uani 1 1 d . . .
H13 H 0.2187 0.9313 0.1507 0.055 Uiso 1 1 calc R . .
C14 C 0.1876(5) 0.8003(3) 0.3002(3) 0.0487(8) Uani 1 1 d . . .
H14 H 0.0921 0.8714 0.3327 0.058 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O1 2.2696(19) . ?
Cd1 N1 2.293(2) 1_456 ?
Cd1 O5 2.301(2) 1_465 ?
Cd1 O4 2.310(2) . ?
Cd1 O6 2.419(2) 2_567 ?
Cd1 O3 2.599(2) . ?
Cd1 O6 2.610(2) 1_465 ?
O1 C1 1.268(3) . ?
O2 C10 1.368(3) . ?
O2 C11 1.422(3) . ?
O3 C1 1.250(3) . ?
O4 H1W 0.8598 . ?
O4 H2W 0.8298 . ?
O5 C12 1.243(3) . ?
O5 Cd1 2.301(2) 1_645 ?
O6 C12 1.263(4) . ?
O6 Cd1 2.419(2) 2_567 ?
O6 Cd1 2.610(2) 1_645 ?
N1 C13 1.330(4) . ?
N1 C5 1.334(3) . ?
N1 Cd1 2.293(2) 1_654 ?
C1 C2 1.497(3) . ?
C2 C3 1.389(3) . ?
C2 C4 1.389(4) . ?
C3 C8 1.389(3) . ?
C3 H3 0.9300 . ?
C4 C10 1.394(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.370(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.382(4) . ?
C6 H6 0.9300 . ?
C7 C14 1.383(4) . ?
C7 C11 1.489(4) . ?
C8 C9 1.378(4) . ?
C8 C12 1.503(3) . ?
C9 C10 1.391(3) . ?
C9 H9 0.9300 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C13 C14 1.375(4) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cd1 N1 138.32(8) . 1_456 ?
O1 Cd1 O5 89.39(7) . 1_465 ?
N1 Cd1 O5 131.83(8) 1_456 1_465 ?
O1 Cd1 O4 96.72(9) . . ?
N1 Cd1 O4 85.43(9) 1_456 . ?
O5 Cd1 O4 81.82(9) 1_465 . ?
O1 Cd1 O6 91.12(8) . 2_567 ?
N1 Cd1 O6 89.07(7) 1_456 2_567 ?
O5 Cd1 O6 97.81(7) 1_465 2_567 ?
O4 Cd1 O6 172.15(8) . 2_567 ?
O1 Cd1 O3 53.12(6) . . ?
N1 Cd1 O3 86.49(7) 1_456 . ?
O5 Cd1 O3 136.24(7) 1_465 . ?
O4 Cd1 O3 81.41(8) . . ?
O6 Cd1 O3 103.86(7) 2_567 . ?
O1 Cd1 O6 132.68(7) . 1_465 ?
N1 Cd1 O6 86.24(7) 1_456 1_465 ?
O5 Cd1 O6 52.60(7) 1_465 1_465 ?
O4 Cd1 O6 103.23(8) . 1_465 ?
O6 Cd1 O6 70.77(7) 2_567 1_465 ?
O3 Cd1 O6 171.03(6) . 1_465 ?
C1 O1 Cd1 100.04(16) . . ?
C10 O2 C11 115.8(2) . . ?
C1 O3 Cd1 85.09(16) . . ?
Cd1 O4 H1W 126.8 . . ?
Cd1 O4 H2W 123.1 . . ?
H1W O4 H2W 106.2 . . ?
C12 O5 Cd1 100.11(18) . 1_645 ?
C12 O6 Cd1 117.09(17) . 2_567 ?
C12 O6 Cd1 85.10(16) . 1_645 ?
Cd1 O6 Cd1 109.23(7) 2_567 1_645 ?
C13 N1 C5 116.8(2) . . ?
C13 N1 Cd1 119.60(18) . 1_654 ?
C5 N1 Cd1 123.64(18) . 1_654 ?
O3 C1 O1 121.6(2) . . ?
O3 C1 C2 120.6(2) . . ?
O1 C1 C2 117.9(2) . . ?
C3 C2 C4 120.2(2) . . ?
C3 C2 C1 120.6(2) . . ?
C4 C2 C1 119.2(2) . . ?
C2 C3 C8 119.5(2) . . ?
C2 C3 H3 120.3 . . ?
C8 C3 H3 120.3 . . ?
C2 C4 C10 120.0(2) . . ?
C2 C4 H4 120.0 . . ?
C10 C4 H4 120.0 . . ?
N1 C5 C6 124.3(3) . . ?
N1 C5 H5 117.9 . . ?
C6 C5 H5 117.9 . . ?
C5 C6 C7 119.0(2) . . ?
C5 C6 H6 120.5 . . ?
C7 C6 H6 120.5 . . ?
C6 C7 C14 116.9(3) . . ?
C6 C7 C11 125.4(2) . . ?
C14 C7 C11 117.7(2) . . ?
C9 C8 C3 120.6(2) . . ?
C9 C8 C12 119.9(2) . . ?
C3 C8 C12 119.4(2) . . ?
C8 C9 C10 120.1(2) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
O2 C10 C9 116.7(2) . . ?
O2 C10 C4 123.7(2) . . ?
C9 C10 C4 119.6(2) . . ?
O2 C11 C7 111.0(2) . . ?
O2 C11 H11A 109.4 . . ?
C7 C11 H11A 109.4 . . ?
O2 C11 H11B 109.4 . . ?
C7 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
O5 C12 O6 122.2(2) . . ?
O5 C12 C8 119.5(3) . . ?
O6 C12 C8 118.3(2) . . ?
N1 C13 C14 122.6(3) . . ?
N1 C13 H13 118.7 . . ?
C14 C13 H13 118.7 . . ?
C13 C14 C7 120.4(3) . . ?
C13 C14 H14 119.8 . . ?
C7 C14 H14 119.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Cd1 O1 C1 19.1(2) 1_456 . . . ?
O5 Cd1 O1 C1 -153.26(18) 1_465 . . . ?
O4 Cd1 O1 C1 -71.58(18) . . . . ?
O6 Cd1 O1 C1 108.94(17) 2_567 . . . ?
O3 Cd1 O1 C1 2.38(15) . . . . ?
O6 Cd1 O1 C1 173.46(15) 1_465 . . . ?
O1 Cd1 O3 C1 -2.39(15) . . . . ?
N1 Cd1 O3 C1 -171.35(17) 1_456 . . . ?
O5 Cd1 O3 C1 34.2(2) 1_465 . . . ?
O4 Cd1 O3 C1 102.75(17) . . . . ?
O6 Cd1 O3 C1 -83.18(16) 2_567 . . . ?
O6 Cd1 O3 C1 -135.4(4) 1_465 . . . ?
Cd1 O3 C1 O1 4.0(3) . . . . ?
Cd1 O3 C1 C2 -174.3(2) . . . . ?
Cd1 O1 C1 O3 -4.7(3) . . . . ?
Cd1 O1 C1 C2 173.73(18) . . . . ?
O3 C1 C2 C3 -15.6(4) . . . . ?
O1 C1 C2 C3 166.0(2) . . . . ?
O3 C1 C2 C4 165.4(2) . . . . ?
O1 C1 C2 C4 -13.0(4) . . . . ?
C4 C2 C3 C8 -2.1(4) . . . . ?
C1 C2 C3 C8 178.9(2) . . . . ?
C3 C2 C4 C10 2.1(4) . . . . ?
C1 C2 C4 C10 -178.9(2) . . . . ?
C13 N1 C5 C6 -0.6(4) . . . . ?
Cd1 N1 C5 C6 179.6(2) 1_654 . . . ?
N1 C5 C6 C7 -0.5(4) . . . . ?
C5 C6 C7 C14 1.6(4) . . . . ?
C5 C6 C7 C11 -178.9(3) . . . . ?
C2 C3 C8 C9 -0.5(4) . . . . ?
C2 C3 C8 C12 176.2(2) . . . . ?
C3 C8 C9 C10 3.0(4) . . . . ?
C12 C8 C9 C10 -173.7(2) . . . . ?
C11 O2 C10 C9 -170.0(2) . . . . ?
C11 O2 C10 C4 10.0(4) . . . . ?
C8 C9 C10 O2 177.1(2) . . . . ?
C8 C9 C10 C4 -2.9(4) . . . . ?
C2 C4 C10 O2 -179.6(2) . . . . ?
C2 C4 C10 C9 0.4(4) . . . . ?
C10 O2 C11 C7 176.8(2) . . . . ?
C6 C7 C11 O2 -6.8(4) . . . . ?
C14 C7 C11 O2 172.7(3) . . . . ?
Cd1 O5 C12 O6 0.8(3) 1_645 . . . ?
Cd1 O5 C12 C8 178.12(19) 1_645 . . . ?
Cd1 O6 C12 O5 108.4(3) 2_567 . . . ?
Cd1 O6 C12 O5 -0.7(3) 1_645 . . . ?
Cd1 O6 C12 C8 -68.9(3) 2_567 . . . ?
Cd1 O6 C12 C8 -178.0(2) 1_645 . . . ?
C9 C8 C12 O5 -21.6(4) . . . . ?
C3 C8 C12 O5 161.7(2) . . . . ?
C9 C8 C12 O6 155.8(2) . . . . ?
C3 C8 C12 O6 -20.9(4) . . . . ?
C5 N1 C13 C14 0.6(5) . . . . ?
Cd1 N1 C13 C14 -179.6(3) 1_654 . . . ?
N1 C13 C14 C7 0.5(6) . . . . ?
C6 C7 C14 C13 -1.6(5) . . . . ?
C11 C7 C14 C13 178.8(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.11
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.917
_refine_diff_density_min         -0.322
_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_G
_database_code_depnum_ccdc_archive 'CCDC 1851228'
_audit_update_record             
;
2018-06-23 deposited with the CCDC.
2018-12-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H15 Cd N2 O7'
_chemical_formula_weight         495.74

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.1208(16)
_cell_length_b                   10.241(2)
_cell_length_c                   12.376(3)
_cell_angle_alpha                106.79(3)
_cell_angle_beta                 99.48(3)
_cell_angle_gamma                104.10(3)
_cell_volume                     924.6(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5878
_cell_measurement_theta_min      3.26
_cell_measurement_theta_max      24.15

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.781
_exptl_crystal_F_000             494
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    1.228
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6237
_diffrn_reflns_av_unetI/netI     0.0739
_diffrn_reflns_av_R_equivalents  0.0537
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.256
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measured_fraction_theta_full 0.915
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_Laue_measured_fraction_full 0.915
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_point_group_measured_fraction_full 0.915
_reflns_number_total             3066
_reflns_number_gt                2460
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0326P)²+2.2581P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3066
_refine_ls_number_parameters     270
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0497
_refine_ls_wR_factor_ref         0.1058
_refine_ls_wR_factor_gt          0.0980
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.034
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C15 C 0.9334(9) 1.0886(8) 0.2430(6) 0.058(2) Uani 1 1 d . . . . .
H15 H 0.9808 1.0994 0.3199 0.070 Uiso 1 1 calc R U . . .
C5 C 0.3259(8) 0.3899(6) 0.0892(5) 0.0361(14) Uani 1 1 d . . . . .
H5 H 0.2877 0.2911 0.0512 0.043 Uiso 1 1 calc R U . . .
N1 N -0.1999(7) 0.2533(6) -0.4850(4) 0.0536(16) Uani 1 1 d . . . . .
C2 C 0.4370(7) 0.6838(6) 0.2026(5) 0.0325(14) Uani 1 1 d . . . . .
C3 C 0.3267(8) 0.6246(6) 0.0905(5) 0.0358(15) Uani 1 1 d . . . . .
H3 H 0.2887 0.6835 0.0541 0.043 Uiso 1 1 calc R U . . .
C17 C 0.9560(8) 1.0256(6) 0.0464(5) 0.0378(15) Uani 1 1 d . . . . .
C8 C 0.4913(9) 0.3504(7) 0.2607(6) 0.0480(18) Uani 1 1 d . . . . .
C7 C 0.4911(8) 0.5958(6) 0.2571(5) 0.0364(15) Uani 1 1 d . . . . .
H7 H 0.5658 0.6352 0.3318 0.044 Uiso 1 1 calc R U . . .
C6 C 0.4336(8) 0.4481(6) 0.2002(5) 0.0375(15) Uani 1 1 d . . . . .
C18 C 0.8033(9) 1.0599(7) 0.0215(6) 0.0524(19) Uani 1 1 d . . . . .
H18 H 0.7537 1.0516 -0.0545 0.063 Uiso 1 1 calc R U . . .
C10 C 0.0151(8) 0.4067(7) -0.2615(5) 0.0421(16) Uani 1 1 d . . . . .
C1 C 0.4913(8) 0.8439(6) 0.2625(5) 0.0379(15) Uani 1 1 d . . . . .
C4 C 0.2741(8) 0.4789(6) 0.0337(5) 0.0366(15) Uani 1 1 d . . . . .
C19 C 0.7251(9) 1.1062(7) 0.1085(6) 0.0515(18) Uani 1 1 d . . . . .
H19 H 0.6238 1.1305 0.0892 0.062 Uiso 1 1 calc R U . . .
C9 C 0.1266(9) 0.4982(6) -0.1397(5) 0.0441(17) Uani 1 1 d . . . . .
H9A H 0.2340 0.5611 -0.1443 0.053 Uiso 1 1 calc R U . . .
H9B H 0.0635 0.5573 -0.0993 0.053 Uiso 1 1 calc R U . . .
C13 C -0.1399(11) 0.1914(8) -0.4173(6) 0.076(3) Uani 1 1 d . . . . .
H13 H -0.1699 0.0919 -0.4454 0.092 Uiso 1 1 calc R U . . .
C14 C -0.0325(11) 0.2648(7) -0.3041(6) 0.078(3) Uani 1 1 d . . . . .
H14 H 0.0054 0.2142 -0.2589 0.093 Uiso 1 1 calc R U . . .
C16 C 1.0212(9) 1.0425(9) 0.1620(6) 0.062(2) Uani 1 1 d . . . . .
H16 H 1.1248 1.0226 0.1844 0.074 Uiso 1 1 calc R U . . .
C11 C -0.0493(16) 0.4721(10) -0.3300(8) 0.147(6) Uani 1 1 d . . . . .
H11 H -0.0220 0.5714 -0.3033 0.177 Uiso 1 1 calc R U . . .
C12 C -0.1553(17) 0.3926(9) -0.4394(8) 0.157(7) Uani 1 1 d . . . . .
H12 H -0.1987 0.4414 -0.4843 0.188 Uiso 1 1 calc R U . . .
Cd1 Cd 0.58816(6) 1.14097(5) 0.33974(4) 0.03738(18) Uani 1 1 d . . . . .
N2 N 0.7839(7) 1.1190(6) 0.2190(4) 0.0456(14) Uani 1 1 d . . . . .
O2 O 0.6001(6) 0.9017(4) 0.3608(3) 0.0488(12) Uani 1 1 d . . . . .
O3 O 0.5937(10) 0.4030(6) 0.3562(5) 0.117(3) Uani 1 1 d . . . . .
O5 O 0.1674(6) 0.4110(4) -0.0780(3) 0.0537(13) Uani 1 1 d . . . . .
O4 O 0.4377(7) 0.2206(5) 0.2094(4) 0.0565(13) Uani 1 1 d . . . . .
O6 O 0.3663(8) 1.1566(8) 0.4372(4) 0.0700(15) Uani 1 1 d D . . . .
O1 O 0.4253(6) 0.9151(4) 0.2111(4) 0.0515(13) Uani 1 1 d . . . . .
O1W O 0.747(2) 0.6361(18) 0.5469(14) 0.332(9) Uani 1 1 d . U . . .
H2 H 0.369(9) 1.125(7) 0.493(4) 0.06(2) Uiso 1 1 d D . . . .
H1 H 0.431(13) 1.238(4) 0.482(6) 0.16(6) Uiso 1 1 d 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
C15 N2 1.333(8) . ?
C15 C16 1.364(10) . ?
C15 H15 0.9300 . ?
C5 C6 1.373(7) . ?
C5 C4 1.390(7) . ?
C5 H5 0.9300 . ?
N1 C13 1.290(8) . ?
N1 C12 1.304(10) . ?
N1 Cd1 2.314(5) 1_444 ?
C2 C7 1.382(7) . ?
C2 C3 1.390(7) . ?
C2 C1 1.506(8) . ?
C3 C4 1.374(8) . ?
C3 H3 0.9300 . ?
C17 C18 1.381(9) . ?
C17 C16 1.386(8) . ?
C17 C17 1.486(12) 2_775 ?
C8 O3 1.212(7) . ?
C8 O4 1.225(8) . ?
C8 C6 1.525(8) . ?
C8 Cd1 2.821(6) 1_545 ?
C7 C6 1.390(8) . ?
C7 H7 0.9300 . ?
C18 C19 1.366(9) . ?
C18 H18 0.9300 . ?
C10 C14 1.325(9) . ?
C10 C11 1.338(10) . ?
C10 C9 1.514(8) . ?
C1 O1 1.253(6) . ?
C1 O2 1.259(7) . ?
C1 Cd1 2.774(6) . ?
C4 O5 1.379(6) . ?
C19 N2 1.329(8) . ?
C19 H19 0.9300 . ?
C9 O5 1.395(6) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C13 C14 1.400(9) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C16 H16 0.9300 . ?
C11 C12 1.369(11) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
Cd1 O1 2.307(4) . ?
Cd1 N1 2.314(5) 1_666 ?
Cd1 O4 2.314(4) 1_565 ?
Cd1 O6 2.339(6) . ?
Cd1 N2 2.361(6) . ?
Cd1 O2 2.560(4) . ?
Cd1 O3 2.620(5) 1_565 ?
Cd1 C8 2.821(6) 1_565 ?
Cd1 H1 2.46(11) . ?
O3 Cd1 2.620(5) 1_545 ?
O4 Cd1 2.314(4) 1_545 ?
O6 H2 0.84(2) . ?
O6 H1 0.84(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 C15 C16 124.3(6) . . ?
N2 C15 H15 117.9 . . ?
C16 C15 H15 117.9 . . ?
C6 C5 C4 119.9(5) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C13 N1 C12 114.8(6) . . ?
C13 N1 Cd1 126.2(5) . 1_444 ?
C12 N1 Cd1 118.0(5) . 1_444 ?
C7 C2 C3 119.9(5) . . ?
C7 C2 C1 121.6(5) . . ?
C3 C2 C1 118.5(5) . . ?
C4 C3 C2 119.9(5) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C18 C17 C16 116.1(6) . . ?
C18 C17 C17 121.3(6) . 2_775 ?
C16 C17 C17 122.7(7) . 2_775 ?
O3 C8 O4 121.6(6) . . ?
O3 C8 C6 119.4(6) . . ?
O4 C8 C6 118.9(5) . . ?
O3 C8 Cd1 68.0(4) . 1_545 ?
O4 C8 Cd1 53.6(3) . 1_545 ?
C6 C8 Cd1 171.7(5) . 1_545 ?
C2 C7 C6 119.9(5) . . ?
C2 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
C5 C6 C7 120.1(5) . . ?
C5 C6 C8 119.8(5) . . ?
C7 C6 C8 120.0(5) . . ?
C19 C18 C17 119.9(6) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C14 C10 C11 116.8(6) . . ?
C14 C10 C9 124.9(5) . . ?
C11 C10 C9 118.2(6) . . ?
O1 C1 O2 122.2(5) . . ?
O1 C1 C2 117.8(5) . . ?
O2 C1 C2 120.0(5) . . ?
O1 C1 Cd1 55.4(3) . . ?
O2 C1 Cd1 67.0(3) . . ?
C2 C1 Cd1 171.4(4) . . ?
C3 C4 O5 123.9(5) . . ?
C3 C4 C5 120.3(5) . . ?
O5 C4 C5 115.8(5) . . ?
N2 C19 C18 124.4(6) . . ?
N2 C19 H19 117.8 . . ?
C18 C19 H19 117.8 . . ?
O5 C9 C10 110.0(5) . . ?
O5 C9 H9A 109.7 . . ?
C10 C9 H9A 109.7 . . ?
O5 C9 H9B 109.7 . . ?
C10 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?
N1 C13 C14 124.0(7) . . ?
N1 C13 H13 118.0 . . ?
C14 C13 H13 118.0 . . ?
C10 C14 C13 119.8(6) . . ?
C10 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C15 C16 C17 119.9(6) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C10 C11 C12 119.9(8) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
N1 C12 C11 124.6(8) . . ?
N1 C12 H12 117.7 . . ?
C11 C12 H12 117.7 . . ?
O1 Cd1 N1 140.98(17) . 1_666 ?
O1 Cd1 O4 84.65(15) . 1_565 ?
N1 Cd1 O4 134.37(18) 1_666 1_565 ?
O1 Cd1 O6 92.1(2) . . ?
N1 Cd1 O6 90.7(2) 1_666 . ?
O4 Cd1 O6 86.32(18) 1_565 . ?
O1 Cd1 N2 83.58(18) . . ?
N1 Cd1 N2 96.5(2) 1_666 . ?
O4 Cd1 N2 87.16(17) 1_565 . ?
O6 Cd1 N2 172.51(17) . . ?
O1 Cd1 O2 53.42(12) . . ?
N1 Cd1 O2 87.56(17) 1_666 . ?
O4 Cd1 O2 138.07(15) 1_565 . ?
O6 Cd1 O2 94.1(2) . . ?
N2 Cd1 O2 88.24(17) . . ?
O1 Cd1 O3 135.01(15) . 1_565 ?
N1 Cd1 O3 83.88(18) 1_666 1_565 ?
O4 Cd1 O3 50.61(16) 1_565 1_565 ?
O6 Cd1 O3 81.8(3) . 1_565 ?
N2 Cd1 O3 96.9(2) . 1_565 ?
O2 Cd1 O3 170.45(15) . 1_565 ?
O1 Cd1 C1 26.57(14) . . ?
N1 Cd1 C1 114.44(18) 1_666 . ?
O4 Cd1 C1 111.19(17) 1_565 . ?
O6 Cd1 C1 94.9(2) . . ?
N2 Cd1 C1 84.04(19) . . ?
O2 Cd1 C1 26.92(14) . . ?
O3 Cd1 C1 161.51(17) 1_565 . ?
O1 Cd1 C8 109.79(17) . 1_565 ?
N1 Cd1 C8 109.2(2) 1_666 1_565 ?
O4 Cd1 C8 25.21(17) 1_565 1_565 ?
O6 Cd1 C8 83.8(2) . 1_565 ?
N2 Cd1 C8 91.87(19) . 1_565 ?
O2 Cd1 C8 163.09(16) . 1_565 ?
O3 Cd1 C8 25.41(16) 1_565 1_565 ?
C1 Cd1 C8 136.35(18) . 1_565 ?
O1 Cd1 H1 112.0(10) . . ?
N1 Cd1 H1 75.3(18) 1_666 . ?
O4 Cd1 H1 88(2) 1_565 . ?
O6 Cd1 H1 19.9(9) . . ?
N2 Cd1 H1 163.3(9) . . ?
O2 Cd1 H1 105.6(15) . . ?
O3 Cd1 H1 68.1(14) 1_565 . ?
C1 Cd1 H1 112.5(10) . . ?
C8 Cd1 H1 77.6(18) 1_565 . ?
C19 N2 C15 115.3(6) . . ?
C19 N2 Cd1 117.2(4) . . ?
C15 N2 Cd1 126.0(4) . . ?
C1 O2 Cd1 86.1(3) . . ?
C8 O3 Cd1 86.6(4) . 1_545 ?
C4 O5 C9 117.0(5) . . ?
C8 O4 Cd1 101.2(4) . 1_545 ?
Cd1 O6 H2 117(5) . . ?
Cd1 O6 H1 89(8) . . ?
H2 O6 H1 91(3) . . ?
C1 O1 Cd1 98.0(3) . . ?

_refine_diff_density_max         0.722
_refine_diff_density_min         -0.577
_refine_diff_density_rms         0.107

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_g
_database_code_depnum_ccdc_archive 'CCDC 1851229'
_audit_update_record             
;
2018-06-23 deposited with the CCDC.
2018-12-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H16 Cd N O9'
_chemical_formula_weight         502.73

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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

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

_cell_length_a                   7.6825(4)
_cell_length_b                   10.0737(4)
_cell_length_c                   13.2714(6)
_cell_angle_alpha                70.5440(10)
_cell_angle_beta                 89.008(2)
_cell_angle_gamma                74.231(2)
_cell_volume                     928.96(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7639
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      34.20

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.797
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             502
_exptl_absorpt_coefficient_mu    1.229
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15317
_diffrn_reflns_av_R_equivalents  0.0609
_diffrn_reflns_av_sigmaI/netI    0.1324
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.23
_diffrn_reflns_theta_max         34.20
_reflns_number_total             7639
_reflns_number_gt                4636
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
; 
 Refinement of 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+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7639
_refine_ls_number_parameters     290
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1312
_refine_ls_R_factor_gt           0.0618
_refine_ls_wR_factor_ref         0.0996
_refine_ls_wR_factor_gt          0.0849
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_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
H14 H 1.028(6) 0.328(5) 0.176(4) 0.059(16) Uiso 1 1 d . . .
H8 H 0.366(5) 0.138(4) -0.028(3) 0.037(10) Uiso 1 1 d . . .
H9 H 0.141(5) 0.200(4) -0.052(3) 0.039(11) Uiso 1 1 d . . .
H4 H -0.097(6) 0.297(5) 0.403(4) 0.054(16) Uiso 1 1 d . . .
H3 H -0.114(6) 0.360(4) 0.478(3) 0.048(13) Uiso 1 1 d . . .
H1 H 0.607(5) 0.250(4) 0.373(3) 0.033(12) Uiso 1 1 d . . .
H2 H 0.598(6) 0.157(5) 0.461(3) 0.054(15) Uiso 1 1 d . . .
C1 C 0.2433(5) 0.0833(3) 0.3329(2) 0.0215(7) Uani 1 1 d . . .
C2 C 0.2385(5) -0.0171(3) 0.2708(2) 0.0226(7) Uani 1 1 d . . .
C11 C 0.2296(6) 0.0633(4) -0.2274(3) 0.0361(9) Uani 1 1 d . . .
H10 H 0.2015 -0.0224 -0.1875 0.043 Uiso 1 1 calc R . .
N1 N 0.2758(4) 0.2235(3) -0.39950(19) 0.0262(6) Uani 1 1 d . . .
C6 C 0.2403(5) -0.0561(3) 0.1023(2) 0.0284(8) Uani 1 1 d . . .
C10 C 0.2665(5) 0.1555(3) -0.1789(2) 0.0259(7) Uani 1 1 d . . .
C17 C 0.6433(5) 0.4284(4) 0.0781(3) 0.0286(8) Uani 1 1 d . . .
C8 C 0.2250(5) -0.4052(3) 0.3223(3) 0.0262(7) Uani 1 1 d . . .
C9 C 0.2543(6) 0.1295(4) -0.0613(3) 0.0326(9) Uani 1 1 d . . .
C13 C 0.3144(5) 0.3088(4) -0.3501(3) 0.0334(9) Uani 1 1 d . . .
H12 H 0.3464 0.3921 -0.3913 0.040 Uiso 1 1 calc R . .
C12 C 0.2357(5) 0.1028(4) -0.3377(2) 0.0320(8) Uani 1 1 d . . .
H11 H 0.2101 0.0412 -0.3706 0.038 Uiso 1 1 calc R . .
C16 C 0.4747(5) 0.4079(4) 0.0989(3) 0.0389(9) Uani 1 1 d . . .
H15 H 0.4575 0.3451 0.1653 0.047 Uiso 1 1 calc R . .
C14 C 0.3095(6) 0.2800(4) -0.2416(2) 0.0350(9) Uani 1 1 d . . .
H13 H 0.3349 0.3438 -0.2109 0.042 Uiso 1 1 calc R . .
C18 C 0.6693(5) 0.5198(4) -0.0216(3) 0.0385(9) Uani 1 1 d . . .
H16 H 0.7836 0.5324 -0.0366 0.046 Uiso 1 1 calc R . .
C7 C 0.2433(5) 0.0354(3) 0.1601(2) 0.0265(8) Uani 1 1 d . . .
H7 H 0.2484 0.1309 0.1252 0.032 Uiso 1 1 calc R . .
C5 C 0.2314(5) -0.1986(3) 0.1550(2) 0.0279(8) Uani 1 1 d . . .
H6 H 0.2272 -0.2591 0.1158 0.034 Uiso 1 1 calc R . .
C4 C 0.2287(5) -0.2507(3) 0.2655(2) 0.0232(7) Uani 1 1 d . . .
C15 C 0.7964(5) 0.3506(4) 0.1631(3) 0.0328(8) Uani 1 1 d . . .
C3 C 0.2326(5) -0.1590(3) 0.3237(2) 0.0222(7) Uani 1 1 d . . .
H5 H 0.2312 -0.1933 0.3980 0.027 Uiso 1 1 calc R . .
Cd1 Cd 0.24524(4) 0.30551(2) 0.417091(17) 0.02238(8) Uani 1 1 d . . .
O3 O 0.2774(4) 0.0328(2) 0.43199(17) 0.0347(6) Uani 1 1 d . . .
O6 O 0.2319(4) -0.4862(3) 0.26884(19) 0.0483(8) Uani 1 1 d . . .
O5 O 0.2182(4) -0.4497(2) 0.42216(17) 0.0347(6) Uani 1 1 d . . .
O7 O 0.2478(4) -0.0157(2) -0.00649(16) 0.0406(7) Uani 1 1 d . . .
O4 O 0.2134(3) 0.2188(2) 0.28074(16) 0.0239(5) Uani 1 1 d . . .
O2 O -0.0589(5) 0.3319(4) 0.4316(3) 0.0495(8) Uani 1 1 d . . .
O1 O 0.5581(4) 0.2366(3) 0.4221(2) 0.0389(7) Uani 1 1 d . . .
O9 O 0.9515(4) 0.3692(3) 0.1326(2) 0.0466(8) Uani 1 1 d . . .
O8 O 0.7772(4) 0.2762(3) 0.2530(2) 0.0560(9) 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
C1 O3 1.245(3) . ?
C1 O4 1.265(3) . ?
C1 C2 1.510(4) . ?
C2 C3 1.380(4) . ?
C2 C7 1.389(4) . ?
C11 C10 1.380(5) . ?
C11 C12 1.386(4) . ?
C11 H10 0.9300 . ?
N1 C12 1.332(4) . ?
N1 C13 1.333(4) . ?
N1 Cd1 2.288(2) 1_554 ?
C6 O7 1.368(3) . ?
C6 C7 1.387(4) . ?
C6 C5 1.392(4) . ?
C10 C14 1.377(4) . ?
C10 C9 1.501(4) . ?
C17 C16 1.375(5) . ?
C17 C18 1.385(4) . ?
C17 C15 1.492(5) . ?
C8 O6 1.238(4) . ?
C8 O5 1.255(4) . ?
C8 C4 1.494(4) . ?
C8 Cd1 2.723(3) 1_545 ?
C9 O7 1.415(4) . ?
C9 H8 1.01(4) . ?
C9 H9 1.00(4) . ?
C13 C14 1.372(4) . ?
C13 H12 0.9300 . ?
C12 H11 0.9300 . ?
C16 C18 1.382(5) 2_665 ?
C16 H15 0.9300 . ?
C14 H13 0.9300 . ?
C18 C16 1.382(5) 2_665 ?
C18 H16 0.9300 . ?
C7 H7 0.9300 . ?
C5 C4 1.386(4) . ?
C5 H6 0.9300 . ?
C4 C3 1.394(4) . ?
C15 O8 1.210(4) . ?
C15 O9 1.294(4) . ?
C3 H5 0.9300 . ?
Cd1 N1 2.288(2) 1_556 ?
Cd1 O2 2.291(3) . ?
Cd1 O4 2.2980(19) . ?
Cd1 O1 2.309(3) . ?
Cd1 O6 2.329(2) 1_565 ?
Cd1 O5 2.442(2) 1_565 ?
Cd1 O3 2.630(2) . ?
Cd1 C8 2.723(3) 1_565 ?
O6 Cd1 2.329(2) 1_545 ?
O5 Cd1 2.442(2) 1_545 ?
O2 H4 0.72(4) . ?
O2 H3 0.82(4) . ?
O1 H1 0.74(4) . ?
O1 H2 0.77(4) . ?
O9 H14 0.76(4) . ?

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
O3 C1 O4 121.7(3) . . ?
O3 C1 C2 120.5(3) . . ?
O4 C1 C2 117.8(3) . . ?
C3 C2 C7 121.0(3) . . ?
C3 C2 C1 120.3(3) . . ?
C7 C2 C1 118.7(3) . . ?
C10 C11 C12 117.7(3) . . ?
C10 C11 H10 121.1 . . ?
C12 C11 H10 121.1 . . ?
C12 N1 C13 116.7(3) . . ?
C12 N1 Cd1 123.9(2) . 1_554 ?
C13 N1 Cd1 118.9(2) . 1_554 ?
O7 C6 C7 123.8(3) . . ?
O7 C6 C5 116.2(3) . . ?
C7 C6 C5 120.1(3) . . ?
C14 C10 C11 118.8(3) . . ?
C14 C10 C9 118.3(3) . . ?
C11 C10 C9 122.9(3) . . ?
C16 C17 C18 119.7(3) . . ?
C16 C17 C15 119.4(3) . . ?
C18 C17 C15 120.9(3) . . ?
O6 C8 O5 122.1(3) . . ?
O6 C8 C4 118.5(3) . . ?
O5 C8 C4 119.4(3) . . ?
O6 C8 Cd1 58.47(16) . 1_545 ?
O5 C8 Cd1 63.68(16) . 1_545 ?
C4 C8 Cd1 174.9(2) . 1_545 ?
O7 C9 C10 110.3(3) . . ?
O7 C9 H8 105.0(19) . . ?
C10 C9 H8 112(2) . . ?
O7 C9 H9 109(2) . . ?
C10 C9 H9 108(2) . . ?
H8 C9 H9 112(3) . . ?
N1 C13 C14 123.4(3) . . ?
N1 C13 H12 118.3 . . ?
C14 C13 H12 118.3 . . ?
N1 C12 C11 124.2(3) . . ?
N1 C12 H11 117.9 . . ?
C11 C12 H11 117.9 . . ?
C17 C16 C18 120.3(3) . 2_665 ?
C17 C16 H15 119.8 . . ?
C18 C16 H15 119.8 2_665 . ?
C13 C14 C10 119.2(3) . . ?
C13 C14 H13 120.4 . . ?
C10 C14 H13 120.4 . . ?
C16 C18 C17 120.0(3) 2_665 . ?
C16 C18 H16 120.0 2_665 . ?
C17 C18 H16 120.0 . . ?
C6 C7 C2 119.3(3) . . ?
C6 C7 H7 120.4 . . ?
C2 C7 H7 120.4 . . ?
C4 C5 C6 120.3(3) . . ?
C4 C5 H6 119.9 . . ?
C6 C5 H6 119.9 . . ?
C5 C4 C3 119.7(3) . . ?
C5 C4 C8 120.2(3) . . ?
C3 C4 C8 120.1(3) . . ?
O8 C15 O9 122.8(4) . . ?
O8 C15 C17 122.9(4) . . ?
O9 C15 C17 114.3(3) . . ?
C2 C3 C4 119.7(3) . . ?
C2 C3 H5 120.1 . . ?
C4 C3 H5 120.1 . . ?
N1 Cd1 O2 86.65(11) 1_556 . ?
N1 Cd1 O4 139.00(8) 1_556 . ?
O2 Cd1 O4 85.81(10) . . ?
N1 Cd1 O1 87.45(10) 1_556 . ?
O2 Cd1 O1 169.83(12) . . ?
O4 Cd1 O1 93.26(10) . . ?
N1 Cd1 O6 141.31(8) 1_556 1_565 ?
O2 Cd1 O6 99.51(12) . 1_565 ?
O4 Cd1 O6 79.70(7) . 1_565 ?
O1 Cd1 O6 90.27(11) . 1_565 ?
N1 Cd1 O5 87.40(8) 1_556 1_565 ?
O2 Cd1 O5 92.74(11) . 1_565 ?
O4 Cd1 O5 133.17(7) . 1_565 ?
O1 Cd1 O5 95.25(10) . 1_565 ?
O6 Cd1 O5 54.35(7) 1_565 1_565 ?
N1 Cd1 O3 87.07(8) 1_556 . ?
O2 Cd1 O3 86.88(11) . . ?
O4 Cd1 O3 52.32(7) . . ?
O1 Cd1 O3 84.56(10) . . ?
O6 Cd1 O3 131.16(7) 1_565 . ?
O5 Cd1 O3 174.46(7) 1_565 . ?
N1 Cd1 C8 114.55(9) 1_556 1_565 ?
O2 Cd1 C8 97.75(12) . 1_565 ?
O4 Cd1 C8 106.39(8) . 1_565 ?
O1 Cd1 C8 92.24(11) . 1_565 ?
O6 Cd1 C8 26.93(8) 1_565 1_565 ?
O5 Cd1 C8 27.44(8) 1_565 1_565 ?
O3 Cd1 C8 158.03(8) . 1_565 ?
C1 O3 Cd1 85.41(17) . . ?
C8 O6 Cd1 94.6(2) . 1_545 ?
C8 O5 Cd1 88.87(17) . 1_545 ?
C6 O7 C9 116.8(2) . . ?
C1 O4 Cd1 100.51(17) . . ?
Cd1 O2 H4 115(4) . . ?
Cd1 O2 H3 122(3) . . ?
H4 O2 H3 121(5) . . ?
Cd1 O1 H1 122(3) . . ?
Cd1 O1 H2 111(3) . . ?
H1 O1 H2 111(5) . . ?
C15 O9 H14 113(4) . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        34.20
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.751
_refine_diff_density_min         -0.782
_refine_diff_density_rms         0.156
