# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2017

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1055180'
_audit_update_record             
;
2015-04-10 deposited with the CCDC.
2017-10-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H20 Cd N2 O8, C3 H6 O, 2(H2 O)'
_chemical_formula_sum            'C31 H30 Cd N2 O11'
_chemical_formula_weight         718.97

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   Fdd2
_symmetry_space_group_name_Hall  F2-2d

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

_cell_length_a                   20.889(4)
_cell_length_b                   21.431(4)
_cell_length_c                   13.025(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5831(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5239
_cell_measurement_theta_min      2.72
_cell_measurement_theta_max      ?27.34

_exptl_crystal_description       needle-like
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2928
_exptl_absorpt_coefficient_mu    0.817
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8408
_exptl_absorpt_correction_T_max  0.9084
_exptl_absorpt_process_details   'sadabs(Bruker, 1997)'

_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  'Bruker Smart Apex CCD'
_diffrn_measurement_method       'ω and φ scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9706
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_av_sigmaI/netI    0.0212
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.07
_diffrn_reflns_theta_max         27.72
_reflns_number_total             2467
_reflns_number_gt                2341
_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)+(0.0320P)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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(2)
_refine_ls_number_reflns         2467
_refine_ls_number_parameters     213
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0205
_refine_ls_R_factor_gt           0.0188
_refine_ls_wR_factor_ref         0.0490
_refine_ls_wR_factor_gt          0.0481
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.5000 0.0000 -0.87600(4) 0.02677(7) Uani 1 2 d S . .
O1 O 0.44460(8) -0.07121(9) -0.73690(15) 0.0436(5) Uani 1 1 d . . .
O2 O 0.41499(10) 0.02638(10) -0.76627(16) 0.0385(5) Uani 1 1 d . . .
O3 O 0.42027(9) -0.06432(9) 0.02784(15) 0.0408(4) Uani 1 1 d . . .
O4 O 0.43083(9) 0.03596(10) -0.00621(15) 0.0371(5) Uani 1 1 d . . .
O5 O 0.5000 0.0000 -0.4993(5) 0.1089(18) Uani 1 2 d S . .
N1 N 0.28071(9) -0.03374(10) -0.46834(17) 0.0244(4) Uani 1 1 d . . .
C1 C 0.29823(12) 0.02246(13) -0.5055(2) 0.0298(6) Uani 1 1 d . . .
H1A H 0.2822 0.0587 -0.4758 0.036 Uiso 1 1 calc R . .
C2 C 0.33936(12) 0.02637(11) -0.5866(2) 0.0293(5) Uani 1 1 d . . .
H2A H 0.3506 0.0652 -0.6127 0.035 Uiso 1 1 calc R . .
C3 C 0.36477(10) -0.02783(10) -0.6304(2) 0.0245(4) Uani 1 1 d . . .
C4 C 0.34524(10) -0.08457(11) -0.5917(2) 0.0286(5) Uani 1 1 d . . .
H4A H 0.3605 -0.1214 -0.6205 0.034 Uiso 1 1 calc R . .
C5 C 0.30310(10) -0.08682(11) -0.51035(19) 0.0281(5) Uani 1 1 d . . .
H5A H 0.2901 -0.1252 -0.4843 0.034 Uiso 1 1 calc R . .
C6 C 0.41208(12) -0.02466(14) -0.7180(2) 0.0275(6) Uani 1 1 d . . .
C7 C 0.23807(10) -0.03768(12) -0.3759(2) 0.0305(5) Uani 1 1 d . . .
H7A H 0.2151 -0.0770 -0.3764 0.037 Uiso 1 1 calc R . .
H7B H 0.2070 -0.0041 -0.3776 0.037 Uiso 1 1 calc R . .
C8 C 0.27808(12) -0.03286(12) -0.2795(2) 0.0263(5) Uani 1 1 d . . .
C9 C 0.30405(12) -0.08580(11) -0.2356(2) 0.0326(5) Uani 1 1 d . . .
H9A H 0.2946 -0.1249 -0.2627 0.039 Uiso 1 1 calc R . .
C10 C 0.34434(12) -0.08086(12) -0.15075(18) 0.0347(6) Uani 1 1 d . . .
H10A H 0.3616 -0.1166 -0.1212 0.042 Uiso 1 1 calc R . .
C11 C 0.35873(11) -0.02263(12) -0.1104(2) 0.0277(5) Uani 1 1 d . . .
C12 C 0.33005(11) 0.03037(11) -0.15205(19) 0.0288(5) Uani 1 1 d . . .
H12A H 0.3375 0.0692 -0.1226 0.035 Uiso 1 1 calc R . .
C13 C 0.29048(11) 0.02553(13) -0.2370(2) 0.0272(5) Uani 1 1 d . . .
H13A H 0.2723 0.0611 -0.2656 0.033 Uiso 1 1 calc R . .
C14 C 0.40616(14) -0.01640(16) -0.0231(2) 0.0300(6) Uani 1 1 d . . .
C15 C 0.5000 0.0000 -0.4050(4) 0.0510(13) Uani 1 2 d S . .
C16 C 0.54413(19) 0.0406(2) -0.3505(5) 0.1045(17) Uani 1 1 d . . .
H16A H 0.5385 0.0354 -0.2778 0.157 Uiso 1 1 calc R . .
H16B H 0.5358 0.0833 -0.3687 0.157 Uiso 1 1 calc R . .
H16C H 0.5873 0.0301 -0.3688 0.157 Uiso 1 1 calc R . .
O6W O -0.04816(13) 0.13257(13) -0.6499(2) 0.0721(9) Uani 1 1 d . . .
H6WB H -0.0524(15) 0.1010(16) -0.607(3) 0.062(10) Uiso 1 1 d . . .
H6WA H -0.0817(19) 0.1417(17) -0.664(3) 0.071(14) 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 O2 2.349(2) . ?
Cd1 O2 2.349(2) 2_655 ?
Cd1 O4 2.358(2) 2_654 ?
Cd1 O4 2.358(2) 1_554 ?
Cd1 O3 2.4986(18) 1_554 ?
Cd1 O3 2.4986(18) 2_654 ?
Cd1 O1 2.636(2) . ?
Cd1 O1 2.636(2) 2_655 ?
O1 C6 1.232(3) . ?
O2 C6 1.263(4) . ?
O3 C14 1.258(4) . ?
O3 Cd1 2.4986(18) 1_556 ?
O4 C14 1.254(4) . ?
O4 Cd1 2.358(2) 1_556 ?
O5 C15 1.228(7) . ?
N1 C5 1.346(3) . ?
N1 C1 1.349(4) . ?
N1 C7 1.500(3) . ?
C1 C2 1.363(4) . ?
C1 H1A 0.9300 . ?
C2 C3 1.399(4) . ?
C2 H2A 0.9300 . ?
C3 C4 1.378(3) . ?
C3 C6 1.511(4) . ?
C4 C5 1.379(3) . ?
C4 H4A 0.9300 . ?
C5 H5A 0.9300 . ?
C7 C8 1.512(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.382(4) . ?
C8 C13 1.393(4) . ?
C9 C10 1.393(3) . ?
C9 H9A 0.9300 . ?
C10 C11 1.387(4) . ?
C10 H10A 0.9300 . ?
C11 C12 1.394(4) . ?
C11 C14 1.514(4) . ?
C12 C13 1.385(4) . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9300 . ?
C15 C16 1.454(5) 2_655 ?
C15 C16 1.454(5) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
O6W H6WB 0.88(4) . ?
O6W H6WA 0.75(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
O2 Cd1 O2 105.04(11) . 2_655 ?
O2 Cd1 O4 168.49(7) . 2_654 ?
O2 Cd1 O4 84.01(7) 2_655 2_654 ?
O2 Cd1 O4 84.01(7) . 1_554 ?
O2 Cd1 O4 168.49(7) 2_655 1_554 ?
O4 Cd1 O4 88.00(10) 2_654 1_554 ?
O2 Cd1 O3 86.20(7) . 1_554 ?
O2 Cd1 O3 132.55(7) 2_655 1_554 ?
O4 Cd1 O3 82.40(7) 2_654 1_554 ?
O4 Cd1 O3 53.93(6) 1_554 1_554 ?
O2 Cd1 O3 132.55(7) . 2_654 ?
O2 Cd1 O3 86.20(7) 2_655 2_654 ?
O4 Cd1 O3 53.93(6) 2_654 2_654 ?
O4 Cd1 O3 82.40(7) 1_554 2_654 ?
O3 Cd1 O3 119.83(9) 1_554 2_654 ?
O2 Cd1 O1 52.36(7) . . ?
O2 Cd1 O1 76.96(7) 2_655 . ?
O4 Cd1 O1 125.04(7) 2_654 . ?
O4 Cd1 O1 114.49(7) 1_554 . ?
O3 Cd1 O1 74.48(6) 1_554 . ?
O3 Cd1 O1 163.03(6) 2_654 . ?
O2 Cd1 O1 76.96(7) . 2_655 ?
O2 Cd1 O1 52.36(7) 2_655 2_655 ?
O4 Cd1 O1 114.49(7) 2_654 2_655 ?
O4 Cd1 O1 125.04(7) 1_554 2_655 ?
O3 Cd1 O1 163.03(6) 1_554 2_655 ?
O3 Cd1 O1 74.48(6) 2_654 2_655 ?
O1 Cd1 O1 93.18(9) . 2_655 ?
C6 O1 Cd1 84.88(16) . . ?
C6 O2 Cd1 97.51(18) . . ?
C14 O3 Cd1 88.30(17) . 1_556 ?
C14 O4 Cd1 94.92(17) . 1_556 ?
C5 N1 C1 120.9(2) . . ?
C5 N1 C7 119.0(2) . . ?
C1 N1 C7 120.0(2) . . ?
N1 C1 C2 120.3(3) . . ?
N1 C1 H1A 119.9 . . ?
C2 C1 H1A 119.9 . . ?
C1 C2 C3 120.3(3) . . ?
C1 C2 H2A 119.9 . . ?
C3 C2 H2A 119.9 . . ?
C4 C3 C2 118.1(3) . . ?
C4 C3 C6 120.6(2) . . ?
C2 C3 C6 121.3(2) . . ?
C3 C4 C5 120.1(2) . . ?
C3 C4 H4A 120.0 . . ?
C5 C4 H4A 120.0 . . ?
N1 C5 C4 120.3(2) . . ?
N1 C5 H5A 119.8 . . ?
C4 C5 H5A 119.8 . . ?
O1 C6 O2 125.1(3) . . ?
O1 C6 C3 118.4(2) . . ?
O2 C6 C3 116.5(3) . . ?
N1 C7 C8 109.53(16) . . ?
N1 C7 H7A 109.8 . . ?
C8 C7 H7A 109.8 . . ?
N1 C7 H7B 109.8 . . ?
C8 C7 H7B 109.8 . . ?
H7A C7 H7B 108.2 . . ?
C9 C8 C13 120.0(3) . . ?
C9 C8 C7 120.3(2) . . ?
C13 C8 C7 119.6(3) . . ?
C8 C9 C10 120.2(2) . . ?
C8 C9 H9A 119.9 . . ?
C10 C9 H9A 119.9 . . ?
C11 C10 C9 120.0(2) . . ?
C11 C10 H10A 120.0 . . ?
C9 C10 H10A 120.0 . . ?
C10 C11 C12 119.5(3) . . ?
C10 C11 C14 120.4(2) . . ?
C12 C11 C14 120.1(3) . . ?
C13 C12 C11 120.4(2) . . ?
C13 C12 H12A 119.8 . . ?
C11 C12 H12A 119.8 . . ?
C12 C13 C8 119.7(3) . . ?
C12 C13 H13A 120.1 . . ?
C8 C13 H13A 120.1 . . ?
O4 C14 O3 122.8(3) . . ?
O4 C14 C11 118.7(3) . . ?
O3 C14 C11 118.5(3) . . ?
O5 C15 C16 119.3(3) . 2_655 ?
O5 C15 C16 119.3(3) . . ?
C16 C15 C16 121.5(6) 2_655 . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
H6WB O6W H6WA 105(3) . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        27.72
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.234
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.054
####################################################################### 
# 
# 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_t
_database_code_depnum_ccdc_archive 'CCDC 1552240'
_audit_update_record             
;
2017-05-25 deposited with the CCDC.
2017-10-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H30 Cd N2 O13'
_chemical_formula_sum            'C28 H30 Cd N2 O13'
_chemical_formula_weight         714.94

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'I 2/c'
_symmetry_space_group_name_Hall  '-I 2yc'

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

_cell_length_a                   12.784(4)
_cell_length_b                   13.024(4)
_cell_length_c                   16.815(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.00(2)
_cell_angle_gamma                90.00
_cell_volume                     2799.3(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4029
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      27.9

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1456
_exptl_absorpt_coefficient_mu    0.855
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8613
_exptl_absorpt_correction_T_max  0.8683
_exptl_absorpt_process_details   'sadabs 1997'

_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  'Bruker Smart ApexII CCD'
_diffrn_measurement_method       'ω and φ scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9540
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_av_sigmaI/netI    0.0295
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.98
_diffrn_reflns_theta_max         28.16
_reflns_number_total             3427
_reflns_number_gt                3082
_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)+(0.0583P)²+5.5359P] 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         3427
_refine_ls_number_parameters     200
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0359
_refine_ls_wR_factor_ref         0.1089
_refine_ls_wR_factor_gt          0.1017
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd -0.5000 -1.09629(2) 0.2500 0.02734(11) Uani 1 2 d S . .
O1 O -0.34115(18) -0.99880(18) 0.28790(14) 0.0423(5) Uani 1 1 d . . .
O1W O -0.6443(3) -0.4109(2) 0.33203(18) 0.0651(9) Uani 1 1 d . . .
H1WA H -0.7009 -0.4398 0.3207 0.098 Uiso 1 1 d R . .
H1WB H -0.6309 -0.3648 0.3007 0.098 Uiso 1 1 d R . .
O2 O -0.48886(18) -0.96023(18) 0.34606(15) 0.0442(6) Uani 1 1 d . . .
O3 O -0.47906(19) -0.20039(18) 0.38276(14) 0.0434(5) Uani 1 1 d . . .
O2W O -0.5000 -0.7315(9) 0.2500 0.221(5) Uani 1 2 d S . .
O4 O -0.38667(18) -0.23217(17) 0.27540(13) 0.0384(5) Uani 1 1 d . . .
O3W O -0.4780(7) -0.5634(8) 0.3308(10) 0.347(9) Uani 1 1 d . . .
N1 N -0.2486(2) -0.6894(2) 0.45369(15) 0.0362(6) Uani 1 1 d . . .
C1 C -0.2060(2) -0.7281(2) 0.38439(18) 0.0333(6) Uani 1 1 d . . .
H1A H -0.1467 -0.6977 0.3633 0.040 Uiso 1 1 calc R . .
C2 C -0.2515(2) -0.8118(2) 0.34675(17) 0.0327(6) Uani 1 1 d . . .
H2A H -0.2218 -0.8382 0.3010 0.039 Uiso 1 1 calc R . .
C3 C -0.3409(2) -0.8566(2) 0.37676(16) 0.0285(6) Uani 1 1 d . . .
C4 C -0.3827(2) -0.8181(2) 0.44680(17) 0.0314(6) Uani 1 1 d . . .
H4A H -0.4425 -0.8477 0.4676 0.038 Uiso 1 1 calc R . .
C5 C -0.3358(2) -0.7363(2) 0.48520(17) 0.0299(6) Uani 1 1 d . . .
H5A H -0.3628 -0.7125 0.5327 0.036 Uiso 1 1 calc R . .
C6 C -0.3937(2) -0.9448(2) 0.33366(17) 0.0315(6) Uani 1 1 d . . .
C7 C -0.2042(2) -0.5954(2) 0.49292(19) 0.0312(6) Uani 1 1 d . . .
H7A H -0.2177 -0.5996 0.5494 0.037 Uiso 1 1 d R . .
H7B H -0.1292 -0.5901 0.4860 0.037 Uiso 1 1 d R . .
C8 C -0.25588(19) -0.50176(18) 0.45831(13) 0.0184(4) Uani 1 1 d . . .
C9 C -0.3435(2) -0.4637(2) 0.49136(17) 0.0312(6) Uani 1 1 d . . .
H9A H -0.3678 -0.4935 0.5378 0.037 Uiso 1 1 d R . .
C10 C -0.3943(2) -0.3809(2) 0.45723(17) 0.0309(6) Uani 1 1 d . . .
H10A H -0.4534 -0.3536 0.4808 0.037 Uiso 1 1 calc R . .
C11 C -0.3568(2) -0.3381(2) 0.38729(15) 0.0255(5) Uani 1 1 d . . .
C12 C -0.2659(2) -0.3777(2) 0.35566(17) 0.0311(6) Uani 1 1 d . . .
H12A H -0.2381 -0.3487 0.3101 0.037 Uiso 1 1 calc R . .
C13 C -0.2167(2) -0.4598(2) 0.39163(17) 0.0316(6) Uani 1 1 d . . .
H13A H -0.1554 -0.4861 0.3708 0.038 Uiso 1 1 d R . .
C14 C -0.4128(2) -0.2499(2) 0.34624(17) 0.0286(6) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O4 2.322(2) 1_545 ?
Cd1 O4 2.322(2) 2_445 ?
Cd1 O2 2.400(2) 2_455 ?
Cd1 O2 2.400(2) . ?
Cd1 O1 2.469(2) . ?
Cd1 O1 2.469(2) 2_455 ?
Cd1 O3 2.622(2) 2_445 ?
Cd1 O3 2.622(2) 1_545 ?
O1 C6 1.248(4) . ?
O1W H1WA 0.8346 . ?
O1W H1WB 0.8185 . ?
O2 C6 1.254(4) . ?
O3 C14 1.236(4) . ?
O3 Cd1 2.622(2) 1_565 ?
O4 C14 1.264(4) . ?
O4 Cd1 2.322(2) 1_565 ?
N1 C5 1.384(4) . ?
N1 C1 1.390(4) . ?
N1 C7 1.498(4) . ?
C1 C2 1.383(4) . ?
C1 H1A 0.9300 . ?
C2 C3 1.387(4) . ?
C2 H2A 0.9300 . ?
C3 C4 1.395(4) . ?
C3 C6 1.510(4) . ?
C4 C5 1.377(4) . ?
C4 H4A 0.9300 . ?
C5 H5A 0.9300 . ?
C7 C8 1.499(3) . ?
C7 H7A 0.9701 . ?
C7 H7B 0.9703 . ?
C8 C13 1.352(4) . ?
C8 C9 1.353(4) . ?
C9 C10 1.379(4) . ?
C9 H9A 0.9297 . ?
C10 C11 1.393(4) . ?
C10 H10A 0.9300 . ?
C11 C12 1.386(4) . ?
C11 C14 1.515(4) . ?
C12 C13 1.375(4) . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9292 . ?

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 O4 80.69(12) 1_545 2_445 ?
O4 Cd1 O2 135.72(8) 1_545 2_455 ?
O4 Cd1 O2 114.17(9) 2_445 2_455 ?
O4 Cd1 O2 114.17(9) 1_545 . ?
O4 Cd1 O2 135.72(8) 2_445 . ?
O2 Cd1 O2 84.83(13) 2_455 . ?
O4 Cd1 O1 80.61(8) 1_545 . ?
O4 Cd1 O1 161.27(9) 2_445 . ?
O2 Cd1 O1 80.38(9) 2_455 . ?
O2 Cd1 O1 53.69(8) . . ?
O4 Cd1 O1 161.27(9) 1_545 2_455 ?
O4 Cd1 O1 80.61(8) 2_445 2_455 ?
O2 Cd1 O1 53.69(8) 2_455 2_455 ?
O2 Cd1 O1 80.38(9) . 2_455 ?
O1 Cd1 O1 118.11(11) . 2_455 ?
O4 Cd1 O3 79.43(8) 1_545 2_445 ?
O4 Cd1 O3 52.77(7) 2_445 2_445 ?
O2 Cd1 O3 78.75(8) 2_455 2_445 ?
O2 Cd1 O3 163.50(9) . 2_445 ?
O1 Cd1 O3 123.85(7) . 2_445 ?
O1 Cd1 O3 88.56(8) 2_455 2_445 ?
O4 Cd1 O3 52.77(7) 1_545 1_545 ?
O4 Cd1 O3 79.43(8) 2_445 1_545 ?
O2 Cd1 O3 163.50(9) 2_455 1_545 ?
O2 Cd1 O3 78.74(8) . 1_545 ?
O1 Cd1 O3 88.56(8) . 1_545 ?
O1 Cd1 O3 123.85(7) 2_455 1_545 ?
O3 Cd1 O3 117.71(11) 2_445 1_545 ?
C6 O1 Cd1 89.97(18) . . ?
H1WA O1W H1WB 112.0 . . ?
C6 O2 Cd1 93.04(18) . . ?
C14 O3 Cd1 84.67(18) . 1_565 ?
C14 O4 Cd1 97.92(17) . 1_565 ?
C5 N1 C1 119.4(3) . . ?
C5 N1 C7 119.6(3) . . ?
C1 N1 C7 121.0(3) . . ?
C2 C1 N1 120.1(3) . . ?
C2 C1 H1A 120.0 . . ?
N1 C1 H1A 120.0 . . ?
C1 C2 C3 120.5(3) . . ?
C1 C2 H2A 119.7 . . ?
C3 C2 H2A 119.7 . . ?
C2 C3 C4 119.1(3) . . ?
C2 C3 C6 120.7(3) . . ?
C4 C3 C6 120.3(3) . . ?
C5 C4 C3 120.2(3) . . ?
C5 C4 H4A 119.9 . . ?
C3 C4 H4A 119.9 . . ?
C4 C5 N1 120.6(3) . . ?
C4 C5 H5A 119.7 . . ?
N1 C5 H5A 119.7 . . ?
O1 C6 O2 123.1(3) . . ?
O1 C6 C3 118.9(3) . . ?
O2 C6 C3 118.0(3) . . ?
N1 C7 C8 109.4(2) . . ?
N1 C7 H7A 108.2 . . ?
C8 C7 H7A 110.0 . . ?
N1 C7 H7B 111.9 . . ?
C8 C7 H7B 109.0 . . ?
H7A C7 H7B 108.3 . . ?
C13 C8 C9 120.9(2) . . ?
C13 C8 C7 118.9(2) . . ?
C9 C8 C7 120.1(2) . . ?
C8 C9 C10 120.2(3) . . ?
C8 C9 H9A 118.9 . . ?
C10 C9 H9A 120.9 . . ?
C9 C10 C11 119.8(3) . . ?
C9 C10 H10A 120.1 . . ?
C11 C10 H10A 120.1 . . ?
C12 C11 C10 118.6(3) . . ?
C12 C11 C14 120.0(2) . . ?
C10 C11 C14 121.4(3) . . ?
C13 C12 C11 120.0(3) . . ?
C13 C12 H12A 120.0 . . ?
C11 C12 H12A 120.0 . . ?
C8 C13 C12 120.4(3) . . ?
C8 C13 H13A 119.4 . . ?
C12 C13 H13A 120.2 . . ?
O3 C14 O4 124.6(3) . . ?
O3 C14 C11 119.5(3) . . ?
O4 C14 C11 115.9(2) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1WA O1 0.83 2.03 2.864(4) 175.8 8_435
O1W H1WB O4 0.82 2.16 2.977(4) 172.3 2_455

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        28.16
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.848
_refine_diff_density_min         -0.570
_refine_diff_density_rms         0.093
