# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2014

####################################################################### 
# 
# 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_1m
_database_code_depnum_ccdc_archive 'CCDC 1027536'
_audit_update_record             
;
2014-11-28 deposited with the CCDC.
2014-12-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H12 Cd O6'
_chemical_formula_weight         364.62

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'
H H 0.0000 0.0000 '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   'C222(1) '

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

_cell_length_a                   5.3146(8)
_cell_length_b                   11.9770(18)
_cell_length_c                   19.719(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1255.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5575
_cell_measurement_theta_min      3.40
_cell_measurement_theta_max      28.34

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.930
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             720
_exptl_absorpt_coefficient_mu    1.759
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.765
_exptl_absorpt_correction_T_max  0.874
_exptl_absorpt_process_details   SADABS

_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_%        ?
_diffrn_reflns_number            8548
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_unetI/netI     0.0172
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.07
_diffrn_reflns_theta_max         28.36
_reflns_number_total             1545
_reflns_number_gt                1422
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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. 

 The hydrogen atoms of the water molecule (O3) were located from the
 difference map and subjected to the following 3 restraints to make the
 geometry chemically more reasonable. The U(iso)s fixed to be 
 1.5 Ueq (O3). 
 
 DFIX 0.85 O3 H3W1 O3 H3W2
 DANG 1.38 H3W1 H3W2
;

_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)+(0.0265P)²+0.4703P] 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   -0.01(5)
_refine_ls_number_reflns         1545
_refine_ls_number_parameters     94
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0212
_refine_ls_R_factor_gt           0.0181
_refine_ls_wR_factor_ref         0.0472
_refine_ls_wR_factor_gt          0.0459
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.088
_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 1.00471(3) 1.0000 0.0000 0.02681(7) Uani 1 2 d S . .
C1 C 0.6987(4) 0.88422(17) 0.08427(11) 0.0274(4) Uani 1 1 d . . .
C2 C 0.5203(5) 0.82173(18) 0.12745(12) 0.0380(5) Uani 1 1 d . . .
H2A H 0.5400 0.7447 0.1299 0.046 Uiso 1 1 calc R . .
C3 C 0.3370(4) 0.86618(17) 0.16250(11) 0.0298(4) Uani 1 1 d . . .
H3A H 0.3155 0.9431 0.1594 0.036 Uiso 1 1 calc R . .
C4 C 0.1624(4) 0.80442(17) 0.20638(10) 0.0280(4) Uani 1 1 d . . .
C5 C 0.0000 0.8612(2) 0.2500 0.0287(5) Uani 1 2 d S . .
H5A H 0.0000 0.9388 0.2500 0.034 Uiso 1 2 calc SR . .
C6 C 0.1568(5) 0.68830(19) 0.20671(11) 0.0359(5) Uani 1 1 d . . .
H6A H 0.2606 0.6488 0.1773 0.043 Uiso 1 1 calc R . .
C7 C 0.0000 0.6310(2) 0.2500 0.0399(7) Uani 1 2 d S . .
H7A H 0.0000 0.5534 0.2500 0.048 Uiso 1 2 calc SR . .
O1 O 0.8419(3) 0.83060(11) 0.04508(8) 0.0347(3) Uani 1 1 d . . .
O2 O 0.7089(3) 0.98985(12) 0.08642(7) 0.0307(3) Uani 1 1 d . . .
O3 O 1.2950(3) 0.89585(13) -0.04899(11) 0.0415(4) Uani 1 1 d D . .
H3W2 H 1.434(4) 0.923(2) -0.0641(15) 0.062 Uiso 1 1 d D . .
H3W1 H 1.321(5) 0.8267(14) -0.0470(16) 0.062 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
Cd1 O3 2.2068(16) . ?
Cd1 O3 2.2068(16) 4_575 ?
Cd1 O2 2.3216(14) . ?
Cd1 O2 2.3217(14) 4_575 ?
Cd1 O1 2.3781(14) 4_575 ?
Cd1 O1 2.3782(14) . ?
Cd1 C1 2.707(2) . ?
Cd1 C1 2.707(2) 4_575 ?
C1 O1 1.260(3) . ?
C1 O2 1.267(3) . ?
C1 C2 1.478(3) . ?
C2 C3 1.308(3) . ?
C2 H2A 0.9300 . ?
C3 C4 1.469(3) . ?
C3 H3A 0.9300 . ?
C4 C6 1.391(3) . ?
C4 C5 1.395(2) . ?
C5 C4 1.395(2) 3 ?
C5 H5A 0.9300 . ?
C6 C7 1.376(3) . ?
C6 H6A 0.9300 . ?
C7 C6 1.376(3) 3 ?
C7 H7A 0.9300 . ?
O3 H3W2 0.861(17) . ?
O3 H3W1 0.841(16) . ?

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 Cd1 O3 91.28(9) . 4_575 ?
O3 Cd1 O2 139.92(6) . . ?
O3 Cd1 O2 100.47(7) 4_575 . ?
O3 Cd1 O2 100.47(7) . 4_575 ?
O3 Cd1 O2 139.92(6) 4_575 4_575 ?
O2 Cd1 O2 94.77(7) . 4_575 ?
O3 Cd1 O1 124.96(6) . 4_575 ?
O3 Cd1 O1 86.32(5) 4_575 4_575 ?
O2 Cd1 O1 94.17(6) . 4_575 ?
O2 Cd1 O1 55.57(5) 4_575 4_575 ?
O3 Cd1 O1 86.32(5) . . ?
O3 Cd1 O1 124.97(6) 4_575 . ?
O2 Cd1 O1 55.56(5) . . ?
O2 Cd1 O1 94.17(6) 4_575 . ?
O1 Cd1 O1 137.32(8) 4_575 . ?
O3 Cd1 C1 113.53(7) . . ?
O3 Cd1 C1 116.16(7) 4_575 . ?
O2 Cd1 C1 27.86(6) . . ?
O2 Cd1 C1 94.05(6) 4_575 . ?
O1 Cd1 C1 116.60(6) 4_575 . ?
O1 Cd1 C1 27.74(6) . . ?
O3 Cd1 C1 116.16(7) . 4_575 ?
O3 Cd1 C1 113.52(7) 4_575 4_575 ?
O2 Cd1 C1 94.05(6) . 4_575 ?
O2 Cd1 C1 27.86(6) 4_575 4_575 ?
O1 Cd1 C1 27.74(6) 4_575 4_575 ?
O1 Cd1 C1 116.60(6) . 4_575 ?
C1 Cd1 C1 106.15(9) . 4_575 ?
O1 C1 O2 120.23(19) . . ?
O1 C1 C2 118.85(19) . . ?
O2 C1 C2 120.92(19) . . ?
O1 C1 Cd1 61.44(10) . . ?
O2 C1 Cd1 58.89(10) . . ?
C2 C1 Cd1 176.81(16) . . ?
C3 C2 C1 125.2(2) . . ?
C3 C2 H2A 117.4 . . ?
C1 C2 H2A 117.4 . . ?
C2 C3 C4 125.25(19) . . ?
C2 C3 H3A 117.4 . . ?
C4 C3 H3A 117.4 . . ?
C6 C4 C5 118.1(2) . . ?
C6 C4 C3 121.3(2) . . ?
C5 C4 C3 120.58(18) . . ?
C4 C5 C4 121.7(3) 3 . ?
C4 C5 H5A 119.2 3 . ?
C4 C5 H5A 119.2 . . ?
C7 C6 C4 120.9(2) . . ?
C7 C6 H6A 119.5 . . ?
C4 C6 H6A 119.5 . . ?
C6 C7 C6 120.2(3) . 3 ?
C6 C7 H7A 119.9 . . ?
C6 C7 H7A 119.9 3 . ?
C1 O1 Cd1 90.81(12) . . ?
C1 O2 Cd1 93.25(12) . . ?
Cd1 O3 H3W2 122.6(19) . . ?
Cd1 O3 H3W1 130.7(19) . . ?
H3W2 O3 H3W1 104(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
O3 H3W2 O2 0.861(17) 1.848(17) 2.694(2) 167(3) 4_675
O3 H3W1 O1 0.841(16) 1.887(17) 2.725(2) 174(3) 8_565

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        28.36
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.366
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.061
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1p
_database_code_depnum_ccdc_archive 'CCDC 1027537'
_audit_update_record             
;
2014-11-28 deposited with the CCDC.
2014-12-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H12 Cd O6'
_chemical_formula_weight         364.62

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'
H H 0.0000 0.0000 '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   C2/c

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

_cell_length_a                   11.823(2)
_cell_length_b                   5.3348(11)
_cell_length_c                   20.053(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.810(3)
_cell_angle_gamma                90.00
_cell_volume                     1260.4(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1493
_cell_measurement_theta_min      3.46
_cell_measurement_theta_max      25.27

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.922
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             720
_exptl_absorpt_coefficient_mu    1.752
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.810
_exptl_absorpt_correction_T_max  0.887
_exptl_absorpt_process_details   SADABS


_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_%        ?
_diffrn_reflns_number            3711
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.46
_diffrn_reflns_theta_max         27.50
_reflns_number_total             1436
_reflns_number_gt                1313
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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. 

 The hydrogen atoms of the water molecule (O3) were located from the
 difference map and subjected to the following 3 restraints to make the
 geometry chemically more reasonable.
 
 DFIX 0.85 O3 H3W1 O3 H3W2
 DANG 1.38 H3W1 H3W2
;

_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)+(0.0460P)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         1436
_refine_ls_number_parameters     95
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0344
_refine_ls_wR_factor_ref         0.0808
_refine_ls_wR_factor_gt          0.0776
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.024
_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 0.21198(6) 0.7500 0.03077(15) Uani 1 2 d S . .
C1 C 0.3753(3) 0.5282(6) 0.66757(18) 0.0330(8) Uani 1 1 d . . .
C2 C 0.3100(3) 0.7190(7) 0.6268(2) 0.0422(9) Uani 1 1 d . . .
H2A H 0.2317 0.7251 0.6286 0.051 Uiso 1 1 calc R . .
C3 C 0.3571(3) 0.8785(8) 0.58839(19) 0.0398(8) Uani 1 1 d . . .
H3A H 0.4357 0.8704 0.5888 0.048 Uiso 1 1 calc R . .
C4 C 0.3006(3) 1.0706(7) 0.54432(18) 0.0357(8) Uani 1 1 d . . .
C5 C 0.3656(4) 1.2207(7) 0.5058(2) 0.0427(9) Uani 1 1 d . . .
H5A H 0.4441 1.2030 0.5098 0.051 Uiso 1 1 calc R . .
O1 O 0.3246(2) 0.3877(5) 0.70559(13) 0.0406(6) Uani 1 1 d . . .
O2 O 0.4817(2) 0.5066(5) 0.66473(13) 0.0371(6) Uani 1 1 d . . .
C6 C 0.1834(3) 1.1045(8) 0.5383(2) 0.0435(9) Uani 1 1 d . . .
H6A H 0.1379 1.0089 0.5642 0.052 Uiso 1 1 calc R . .
O3 O 0.4006(2) -0.0745(5) 0.79899(17) 0.0469(7) Uani 1 1 d D . .
H3W1 H 0.3301(16) -0.092(8) 0.800(2) 0.057(13) Uiso 1 1 d D . .
H3W2 H 0.433(3) -0.207(6) 0.813(3) 0.057(15) 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
Cd1 O3 2.208(3) . ?
Cd1 O3 2.208(3) 2_656 ?
Cd1 O2 2.319(2) . ?
Cd1 O2 2.319(2) 2_656 ?
Cd1 O1 2.380(2) . ?
Cd1 O1 2.380(2) 2_656 ?
Cd1 C1 2.710(4) 2_656 ?
Cd1 C1 2.710(4) . ?
C1 O1 1.257(4) . ?
C1 O2 1.269(4) . ?
C1 C2 1.482(5) . ?
C2 C3 1.303(6) . ?
C2 H2A 0.9300 . ?
C3 C4 1.476(5) . ?
C3 H3A 0.9300 . ?
C4 C5 1.388(6) . ?
C4 C6 1.393(5) . ?
C5 C6 1.379(5) 7_576 ?
C5 H5A 0.9300 . ?
C6 C5 1.379(5) 7_576 ?
C6 H6A 0.9300 . ?
O3 H3W1 0.841(18) . ?
O3 H3W2 0.846(18) . ?

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 Cd1 O3 92.40(16) . 2_656 ?
O3 Cd1 O2 140.96(9) . . ?
O3 Cd1 O2 99.29(11) 2_656 . ?
O3 Cd1 O2 99.29(11) . 2_656 ?
O3 Cd1 O2 140.96(9) 2_656 2_656 ?
O2 Cd1 O2 94.68(13) . 2_656 ?
O3 Cd1 O1 87.67(9) . . ?
O3 Cd1 O1 125.86(10) 2_656 . ?
O2 Cd1 O1 55.43(8) . . ?
O2 Cd1 O1 91.93(9) 2_656 . ?
O3 Cd1 O1 125.86(10) . 2_656 ?
O3 Cd1 O1 87.67(9) 2_656 2_656 ?
O2 Cd1 O1 91.93(9) . 2_656 ?
O2 Cd1 O1 55.43(8) 2_656 2_656 ?
O1 Cd1 O1 133.62(13) . 2_656 ?
O3 Cd1 C1 116.24(12) . 2_656 ?
O3 Cd1 C1 114.80(11) 2_656 2_656 ?
O2 Cd1 C1 92.31(10) . 2_656 ?
O2 Cd1 C1 27.87(10) 2_656 2_656 ?
O1 Cd1 C1 113.31(10) . 2_656 ?
O1 Cd1 C1 27.62(10) 2_656 2_656 ?
O3 Cd1 C1 114.80(11) . . ?
O3 Cd1 C1 116.24(12) 2_656 . ?
O2 Cd1 C1 27.87(10) . . ?
O2 Cd1 C1 92.31(10) 2_656 . ?
O1 Cd1 C1 27.62(10) . . ?
O1 Cd1 C1 113.31(10) 2_656 . ?
C1 Cd1 C1 103.01(14) 2_656 . ?
O1 C1 O2 119.9(3) . . ?
O1 C1 C2 119.5(3) . . ?
O2 C1 C2 120.6(3) . . ?
O1 C1 Cd1 61.42(18) . . ?
O2 C1 Cd1 58.68(18) . . ?
C2 C1 Cd1 174.9(3) . . ?
C3 C2 C1 123.1(4) . . ?
C3 C2 H2A 118.4 . . ?
C1 C2 H2A 118.4 . . ?
C2 C3 C4 127.8(4) . . ?
C2 C3 H3A 116.1 . . ?
C4 C3 H3A 116.1 . . ?
C5 C4 C6 118.0(4) . . ?
C5 C4 C3 119.4(3) . . ?
C6 C4 C3 122.6(4) . . ?
C6 C5 C4 121.7(4) 7_576 . ?
C6 C5 H5A 119.1 7_576 . ?
C4 C5 H5A 119.1 . . ?
C1 O1 Cd1 91.0(2) . . ?
C1 O2 Cd1 93.4(2) . . ?
C5 C6 C4 120.3(4) 7_576 . ?
C5 C6 H6A 119.9 7_576 . ?
C4 C6 H6A 119.9 . . ?
Cd1 O3 H3W1 131(3) . . ?
Cd1 O3 H3W2 119(3) . . ?
H3W1 O3 H3W2 109(3) . . ?

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
O3 H3W1 O1 0.841(18) 1.826(19) 2.663(4) 174(4) 4_546
O3 H3W2 O2 0.846(18) 1.860(19) 2.700(4) 172(5) 2_646

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.885
_refine_diff_density_min         -0.603
_refine_diff_density_rms         0.108
####################################################################### 
# 
# 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_2m
_database_code_depnum_ccdc_archive 'CCDC 1027538'
_audit_update_record             
;
2014-11-28 deposited with the CCDC.
2014-12-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H12 Cd O6'
_chemical_formula_weight         364.62

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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)

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

_cell_length_a                   11.289(2)
_cell_length_b                   8.0295(11)
_cell_length_c                   14.209(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.506(3)
_cell_angle_gamma                90.00
_cell_volume                     1262.1(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1012
_cell_measurement_theta_min      2.928
_cell_measurement_theta_max      26.909

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.085
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.919
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             720
_exptl_absorpt_coefficient_mu    1.750
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.764
_exptl_absorpt_correction_T_max  0.839
_exptl_absorpt_process_details   SADABS

_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_%        ?
_diffrn_reflns_number            5770
_diffrn_reflns_av_R_equivalents  0.0180
_diffrn_reflns_av_unetI/netI     0.0437
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         1.46
_diffrn_reflns_theta_max         27.31
_reflns_number_total             5057
_reflns_number_gt                4907
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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.

 The hydrogen atoms of the water molecules in the structure were located
 from the difference maps and subjected to the following 12 restraints
 to make the geometry chemically more reasonable. The U(iso)s of  H8W1 and
 H8w2 were fixed to be 1.5 Ueq (O8). The Ueqs of other water  molecules
 are refined with good results. 
 
 DFIX 0.85 O7 H7W1 O7 H7W2 O5 H5W1 O5 H5w2 O8 H8W1 O8 H8w2 O6 H6W1 O6 H6w2
 DANG 1.38 H7W1 H7W2 H5w1 h5w2 H8W1 H8w2 H6W1 H6w2
;

_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)+(0.0255P)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   0.02(2)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         5057
_refine_ls_number_parameters     373
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0277
_refine_ls_R_factor_gt           0.0266
_refine_ls_wR_factor_ref         0.0628
_refine_ls_wR_factor_gt          0.0620
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 1.00577(2) 0.05910(3) 0.964153(19) 0.02452(7) Uani 1 1 d . . .
Cd2 Cd 0.60870(2) 0.15579(3) 0.921162(19) 0.02733(8) Uani 1 1 d . . .
C1 C 0.8421(4) 0.2231(5) 0.8257(3) 0.0271(9) Uani 1 1 d . . .
C2 C 0.7558(3) 0.2851(6) 0.7412(3) 0.0297(9) Uani 1 1 d . . .
H2A H 0.6779 0.3120 0.7481 0.036 Uiso 1 1 calc R . .
C3 C 0.7841(4) 0.3042(5) 0.6566(3) 0.0298(9) Uani 1 1 d . . .
H3A H 0.8641 0.2869 0.6518 0.036 Uiso 1 1 calc R . .
C4 C 0.6976(4) 0.3509(5) 0.5689(3) 0.0283(8) Uani 1 1 d . . .
C5 C 0.7222(4) 0.3043(6) 0.4803(3) 0.0331(10) Uani 1 1 d . . .
H5B H 0.7962 0.2555 0.4778 0.040 Uiso 1 1 calc R . .
C6 C 0.5891(4) 0.4315(5) 0.5716(3) 0.0303(9) Uani 1 1 d . . .
H6B H 0.5718 0.4643 0.6302 0.036 Uiso 1 1 calc R . .
C7 C 0.5068(4) 0.4628(6) 0.4873(3) 0.0373(10) Uani 1 1 d . . .
H7B H 0.4356 0.5197 0.4892 0.045 Uiso 1 1 calc R . .
C8 C 0.5304(4) 0.4093(6) 0.3995(3) 0.0361(10) Uani 1 1 d . . .
H8B H 0.4735 0.4274 0.3434 0.043 Uiso 1 1 calc R . .
C9 C 0.6381(4) 0.3294(5) 0.3953(3) 0.0340(9) Uani 1 1 d . . .
C10 C 0.6716(4) 0.2752(6) 0.3047(3) 0.0346(9) Uani 1 1 d . . .
H10A H 0.7534 0.2598 0.3056 0.042 Uiso 1 1 calc R . .
C11 C 0.5964(4) 0.2470(7) 0.2233(3) 0.0397(10) Uani 1 1 d . . .
H11A H 0.5139 0.2581 0.2213 0.048 Uiso 1 1 calc R . .
C12 C 0.6372(4) 0.1980(5) 0.1342(3) 0.0307(9) Uani 1 1 d . . .
C13 C 0.3939(4) 0.1976(5) 0.7945(3) 0.0311(9) Uani 1 1 d . . .
C14 C 0.2894(4) 0.2540(7) 0.7202(3) 0.0367(10) Uani 1 1 d . . .
H14A H 0.2160 0.2718 0.7388 0.044 Uiso 1 1 calc R . .
C15 C 0.2946(4) 0.2804(6) 0.6291(3) 0.0313(9) Uani 1 1 d . . .
H15A H 0.3667 0.2545 0.6102 0.038 Uiso 1 1 calc R . .
C16 C 0.1958(3) 0.3472(5) 0.5551(3) 0.0281(9) Uani 1 1 d . . .
C17 C 0.1945(4) 0.3234(5) 0.4576(3) 0.0290(9) Uani 1 1 d . . .
H17A H 0.2585 0.2676 0.4393 0.035 Uiso 1 1 calc R . .
C18 C 0.0998(4) 0.4353(6) 0.5814(3) 0.0346(10) Uani 1 1 d . . .
H18A H 0.0995 0.4528 0.6461 0.041 Uiso 1 1 calc R . .
C19 C 0.0072(4) 0.4956(6) 0.5132(4) 0.0392(10) Uani 1 1 d . . .
H19A H -0.0554 0.5545 0.5316 0.047 Uiso 1 1 calc R . .
C20 C 0.0059(4) 0.4696(6) 0.4170(3) 0.0363(10) Uani 1 1 d . . .
H20A H -0.0578 0.5113 0.3713 0.044 Uiso 1 1 calc R . .
C21 C 0.0994(4) 0.3812(5) 0.3868(3) 0.0283(9) Uani 1 1 d . . .
C22 C 0.0855(4) 0.3468(5) 0.2841(3) 0.0307(9) Uani 1 1 d . . .
H22A H 0.0218 0.4016 0.2446 0.037 Uiso 1 1 calc R . .
C23 C 0.1508(4) 0.2486(6) 0.2393(3) 0.0342(10) Uani 1 1 d . . .
H23A H 0.2239 0.2067 0.2729 0.041 Uiso 1 1 calc R . .
C24 C 0.1096(4) 0.2045(4) 0.1367(3) 0.0256(8) Uani 1 1 d . . .
O4 O 0.7454(3) 0.1892(4) 0.1297(2) 0.0412(8) Uani 1 1 d . . .
O3 O 0.5516(3) 0.1695(5) 0.0624(2) 0.0409(7) Uani 1 1 d . . .
O2 O 0.9545(2) 0.2218(4) 0.8263(2) 0.0294(6) Uani 1 1 d . . .
O1 O 0.8024(2) 0.1622(4) 0.89579(19) 0.0314(6) Uani 1 1 d . . .
O5 O 1.1675(3) 0.0115(4) 0.8900(3) 0.0424(8) Uani 1 1 d D . .
H5W2 H 1.167(5) -0.095(3) 0.883(4) 0.052(17) Uiso 1 1 d D . .
H5W1 H 1.241(2) 0.038(7) 0.895(5) 0.07(2) Uiso 1 1 d D . .
O6 O 0.8850(3) -0.0498(4) 1.0731(2) 0.0344(7) Uani 1 1 d D . .
H6W2 H 0.929(3) -0.105(5) 1.120(2) 0.023(11) Uiso 1 1 d D . .
H6W1 H 0.857(5) 0.026(5) 1.104(3) 0.059(18) Uiso 1 1 d D . .
O7 O 0.6570(3) -0.1217(4) 0.9442(3) 0.0419(8) Uani 1 1 d D . .
H7W1 H 0.602(4) -0.155(9) 0.972(4) 0.09(3) Uiso 1 1 d D . .
H7W2 H 0.720(3) -0.134(7) 0.986(3) 0.042(15) Uiso 1 1 d D . .
O8 O 0.6270(3) 0.4407(4) 0.9191(3) 0.0488(10) Uani 1 1 d D . .
H8W1 H 0.695(3) 0.478(7) 0.917(5) 0.073 Uiso 1 1 d D . .
H8W2 H 0.577(4) 0.512(6) 0.926(5) 0.073 Uiso 1 1 d D . .
O9 O 0.4944(3) 0.1749(5) 0.7724(2) 0.0388(7) Uani 1 1 d . . .
O10 O 0.3786(3) 0.1798(5) 0.8790(2) 0.0441(8) Uani 1 1 d . . .
O11 O 0.1513(3) 0.0738(4) 0.1050(2) 0.0349(7) Uani 1 1 d . . .
O12 O 0.0282(3) 0.2873(4) 0.0826(2) 0.0315(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 O12 2.291(3) 2_646 ?
Cd1 O5 2.314(3) . ?
Cd1 O11 2.325(3) 1_656 ?
Cd1 O2 2.330(3) . ?
Cd1 O6 2.421(3) . ?
Cd1 O1 2.452(3) . ?
Cd1 O12 2.466(3) 1_656 ?
Cd1 C1 2.751(4) . ?
Cd1 C24 2.757(4) 1_656 ?
Cd2 O3 2.230(3) 1_556 ?
Cd2 O9 2.251(3) . ?
Cd2 O1 2.286(3) . ?
Cd2 O8 2.298(4) . ?
Cd2 O7 2.302(4) . ?
Cd2 O10 2.554(3) . ?
Cd2 C13 2.737(4) . ?
C1 O2 1.267(5) . ?
C1 O1 1.270(5) . ?
C1 C2 1.473(6) . ?
C2 C3 1.313(6) . ?
C2 H2A 0.9300 . ?
C3 C4 1.470(6) . ?
C3 H3A 0.9300 . ?
C4 C6 1.392(6) . ?
C4 C5 1.395(6) . ?
C5 C9 1.394(6) . ?
C5 H5B 0.9300 . ?
C6 C7 1.385(6) . ?
C6 H6B 0.9300 . ?
C7 C8 1.394(6) . ?
C7 H7B 0.9300 . ?
C8 C9 1.386(7) . ?
C8 H8B 0.9300 . ?
C9 C10 1.477(6) . ?
C10 C11 1.311(6) . ?
C10 H10A 0.9300 . ?
C11 C12 1.485(6) . ?
C11 H11A 0.9300 . ?
C12 O4 1.238(5) . ?
C12 O3 1.277(5) . ?
C13 O9 1.250(5) . ?
C13 O10 1.255(5) . ?
C13 C14 1.488(6) . ?
C14 C15 1.324(6) . ?
C14 H14A 0.9300 . ?
C15 C16 1.473(5) . ?
C15 H15A 0.9300 . ?
C16 C17 1.397(6) . ?
C16 C18 1.405(6) . ?
C17 C21 1.395(6) . ?
C17 H17A 0.9300 . ?
C18 C19 1.365(6) . ?
C18 H18A 0.9300 . ?
C19 C20 1.380(7) . ?
C19 H19A 0.9300 . ?
C20 C21 1.408(6) . ?
C20 H20A 0.9300 . ?
C21 C22 1.463(6) . ?
C22 C23 1.325(6) . ?
C22 H22A 0.9300 . ?
C23 C24 1.482(6) . ?
C23 H23A 0.9300 . ?
C24 O12 1.264(5) . ?
C24 O11 1.269(5) . ?
C24 Cd1 2.757(4) 1_454 ?
O3 Cd2 2.230(3) 1_554 ?
O5 H5W2 0.86(2) . ?
O5 H5W1 0.850(19) . ?
O6 H6W2 0.864(19) . ?
O6 H6W1 0.855(19) . ?
O7 H7W1 0.85(2) . ?
O7 H7W2 0.835(19) . ?
O8 H8W1 0.83(2) . ?
O8 H8W2 0.83(2) . ?
O11 Cd1 2.325(3) 1_454 ?
O12 Cd1 2.291(3) 2_656 ?
O12 Cd1 2.466(3) 1_454 ?

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
O12 Cd1 O5 79.18(12) 2_646 . ?
O12 Cd1 O11 110.28(11) 2_646 1_656 ?
O5 Cd1 O11 85.06(12) . 1_656 ?
O12 Cd1 O2 106.93(10) 2_646 . ?
O5 Cd1 O2 78.25(11) . . ?
O11 Cd1 O2 135.21(11) 1_656 . ?
O12 Cd1 O6 76.01(11) 2_646 . ?
O5 Cd1 O6 145.83(12) . . ?
O11 Cd1 O6 81.92(11) 1_656 . ?
O2 Cd1 O6 131.52(10) . . ?
O12 Cd1 O1 96.74(11) 2_646 . ?
O5 Cd1 O1 129.58(12) . . ?
O11 Cd1 O1 140.25(10) 1_656 . ?
O2 Cd1 O1 54.66(9) . . ?
O6 Cd1 O1 76.86(10) . . ?
O12 Cd1 O12 153.36(7) 2_646 1_656 ?
O5 Cd1 O12 116.77(12) . 1_656 ?
O11 Cd1 O12 54.29(10) 1_656 1_656 ?
O2 Cd1 O12 97.57(10) . 1_656 ?
O6 Cd1 O12 79.99(11) . 1_656 ?
O1 Cd1 O12 88.85(10) . 1_656 ?
O12 Cd1 C1 101.47(11) 2_646 . ?
O5 Cd1 C1 103.41(13) . . ?
O11 Cd1 C1 148.18(12) 1_656 . ?
O2 Cd1 C1 27.30(11) . . ?
O6 Cd1 C1 104.27(12) . . ?
O1 Cd1 C1 27.48(11) . . ?
O12 Cd1 C1 95.47(10) 1_656 . ?
O12 Cd1 C24 132.69(10) 2_646 1_656 ?
O5 Cd1 C24 103.91(13) . 1_656 ?
O11 Cd1 C24 27.25(12) 1_656 1_656 ?
O2 Cd1 C24 120.04(11) . 1_656 ?
O6 Cd1 C24 77.19(11) . 1_656 ?
O1 Cd1 C24 114.07(11) . 1_656 ?
O12 Cd1 C24 27.27(10) 1_656 1_656 ?
C1 Cd1 C24 122.62(12) . 1_656 ?
O3 Cd2 O9 128.85(11) 1_556 . ?
O3 Cd2 O1 126.73(10) 1_556 . ?
O9 Cd2 O1 103.74(10) . . ?
O3 Cd2 O8 90.30(14) 1_556 . ?
O9 Cd2 O8 87.51(15) . . ?
O1 Cd2 O8 83.37(12) . . ?
O3 Cd2 O7 91.29(14) 1_556 . ?
O9 Cd2 O7 105.93(14) . . ?
O1 Cd2 O7 80.63(13) . . ?
O8 Cd2 O7 161.13(12) . . ?
O3 Cd2 O10 75.18(11) 1_556 . ?
O9 Cd2 O10 53.77(10) . . ?
O1 Cd2 O10 157.10(10) . . ?
O8 Cd2 O10 90.66(12) . . ?
O7 Cd2 O10 107.92(13) . . ?
O3 Cd2 C13 102.03(13) 1_556 . ?
O9 Cd2 C13 26.82(12) . . ?
O1 Cd2 C13 130.04(12) . . ?
O8 Cd2 C13 86.54(13) . . ?
O7 Cd2 C13 111.47(13) . . ?
O10 Cd2 C13 27.15(12) . . ?
O2 C1 O1 120.1(4) . . ?
O2 C1 C2 120.5(4) . . ?
O1 C1 C2 119.3(4) . . ?
O2 C1 Cd1 57.5(2) . . ?
O1 C1 Cd1 63.0(2) . . ?
C2 C1 Cd1 170.0(3) . . ?
C3 C2 C1 122.9(4) . . ?
C3 C2 H2A 118.6 . . ?
C1 C2 H2A 118.6 . . ?
C2 C3 C4 124.3(4) . . ?
C2 C3 H3A 117.8 . . ?
C4 C3 H3A 117.8 . . ?
C6 C4 C5 119.0(4) . . ?
C6 C4 C3 122.3(4) . . ?
C5 C4 C3 118.6(4) . . ?
C9 C5 C4 121.3(4) . . ?
C9 C5 H5B 119.4 . . ?
C4 C5 H5B 119.4 . . ?
C7 C6 C4 120.2(4) . . ?
C7 C6 H6B 119.9 . . ?
C4 C6 H6B 119.9 . . ?
C6 C7 C8 120.2(4) . . ?
C6 C7 H7B 119.9 . . ?
C8 C7 H7B 119.9 . . ?
C9 C8 C7 120.4(4) . . ?
C9 C8 H8B 119.8 . . ?
C7 C8 H8B 119.8 . . ?
C8 C9 C5 118.8(4) . . ?
C8 C9 C10 123.6(4) . . ?
C5 C9 C10 117.6(4) . . ?
C11 C10 C9 125.9(4) . . ?
C11 C10 H10A 117.0 . . ?
C9 C10 H10A 117.0 . . ?
C10 C11 C12 122.9(4) . . ?
C10 C11 H11A 118.6 . . ?
C12 C11 H11A 118.6 . . ?
O4 C12 O3 123.1(4) . . ?
O4 C12 C11 122.4(4) . . ?
O3 C12 C11 114.5(4) . . ?
O9 C13 O10 122.0(4) . . ?
O9 C13 C14 119.8(4) . . ?
O10 C13 C14 118.2(4) . . ?
O9 C13 Cd2 54.4(2) . . ?
O10 C13 Cd2 68.3(2) . . ?
C14 C13 Cd2 167.6(3) . . ?
C15 C14 C13 124.0(4) . . ?
C15 C14 H14A 118.0 . . ?
C13 C14 H14A 118.0 . . ?
C14 C15 C16 125.5(4) . . ?
C14 C15 H15A 117.2 . . ?
C16 C15 H15A 117.2 . . ?
C17 C16 C18 118.5(4) . . ?
C17 C16 C15 121.0(4) . . ?
C18 C16 C15 120.5(4) . . ?
C21 C17 C16 121.6(4) . . ?
C21 C17 H17A 119.2 . . ?
C16 C17 H17A 119.2 . . ?
C19 C18 C16 120.8(4) . . ?
C19 C18 H18A 119.6 . . ?
C16 C18 H18A 119.6 . . ?
C18 C19 C20 120.3(4) . . ?
C18 C19 H19A 119.8 . . ?
C20 C19 H19A 119.8 . . ?
C19 C20 C21 121.1(4) . . ?
C19 C20 H20A 119.4 . . ?
C21 C20 H20A 119.4 . . ?
C17 C21 C20 117.7(4) . . ?
C17 C21 C22 124.7(4) . . ?
C20 C21 C22 117.4(4) . . ?
C23 C22 C21 129.2(4) . . ?
C23 C22 H22A 115.4 . . ?
C21 C22 H22A 115.4 . . ?
C22 C23 C24 121.2(4) . . ?
C22 C23 H23A 119.4 . . ?
C24 C23 H23A 119.4 . . ?
O12 C24 O11 119.7(4) . . ?
O12 C24 C23 121.4(4) . . ?
O11 C24 C23 118.8(4) . . ?
O12 C24 Cd1 63.4(2) . 1_454 ?
O11 C24 Cd1 57.0(2) . 1_454 ?
C23 C24 Cd1 166.0(3) . 1_454 ?
C12 O3 Cd2 114.8(3) . 1_554 ?
C1 O2 Cd1 95.2(2) . . ?
C1 O1 Cd2 129.1(2) . . ?
C1 O1 Cd1 89.5(2) . . ?
Cd2 O1 Cd1 141.21(13) . . ?
Cd1 O5 H5W2 103(4) . . ?
Cd1 O5 H5W1 141(4) . . ?
H5W2 O5 H5W1 104(4) . . ?
Cd1 O6 H6W2 112(3) . . ?
Cd1 O6 H6W1 113(4) . . ?
H6W2 O6 H6W1 101(3) . . ?
Cd2 O7 H7W1 102(5) . . ?
Cd2 O7 H7W2 111(4) . . ?
H7W1 O7 H7W2 104(4) . . ?
Cd2 O8 H8W1 116(4) . . ?
Cd2 O8 H8W2 129(4) . . ?
H8W1 O8 H8W2 115(5) . . ?
C13 O9 Cd2 98.8(3) . . ?
C13 O10 Cd2 84.6(2) . . ?
C24 O11 Cd1 95.7(2) . 1_454 ?
C24 O12 Cd1 137.5(3) . 2_656 ?
C24 O12 Cd1 89.3(2) . 1_454 ?
Cd1 O12 Cd1 121.43(12) 2_656 1_454 ?

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
O5 H5W2 O4 0.86(2) 2.03(3) 2.802(5) 150(5) 2_746
O5 H5W1 O10 0.850(19) 1.97(3) 2.772(5) 156(6) 1_655
O6 H6W2 O2 0.864(19) 1.97(2) 2.768(4) 154(4) 2_747
O6 H6W1 O4 0.855(19) 1.90(2) 2.706(5) 157(5) 1_556
O7 H7W1 O3 0.85(2) 2.21(5) 2.877(5) 136(6) 2_646
O7 H7W2 O6 0.835(19) 2.13(3) 2.904(5) 154(5) .
O8 H8W1 O11 0.83(2) 1.98(2) 2.805(4) 173(7) 2_656
O8 H8W2 O3 0.83(2) 1.95(2) 2.778(5) 176(6) 2_656

_diffrn_measured_fraction_theta_max 0.960
_diffrn_reflns_theta_full        27.31
_diffrn_measured_fraction_theta_full 0.960
_refine_diff_density_max         0.483
_refine_diff_density_min         -0.564
_refine_diff_density_rms         0.092
####################################################################### 
# 
# 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_2p
_database_code_depnum_ccdc_archive 'CCDC 1027539'
_audit_update_record             
;
2014-11-28 deposited with the CCDC.
2014-12-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H12 Cd O6'
_chemical_formula_weight         364.62

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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/c  '

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

_cell_length_a                   11.6229(4)
_cell_length_b                   8.0177(3)
_cell_length_c                   26.8738(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.7890(10)
_cell_angle_gamma                90.00
_cell_volume                     2498.87(16)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9978
_cell_measurement_theta_min      2.65
_cell_measurement_theta_max      28.32

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.938
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1440
_exptl_absorpt_coefficient_mu    1.767
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.765
_exptl_absorpt_correction_T_max  0.874
_exptl_absorpt_process_details   SADABS

_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_%        ?
_diffrn_reflns_number            29766
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_unetI/netI     0.0195
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         1.52
_diffrn_reflns_theta_max         26.00
_reflns_number_total             4899
_reflns_number_gt                4491
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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. 

 The hydrogen atoms of the water molecules in the structure were located
 from the difference maps and subjected to the following 12 restraints
 to make the geometry chemically more reasonable. The U(iso)s were fixed
 to be 1.5 times of the Ueq's of the corresponding oxygen atoms.
 
 DFIX 0.85 O7 H7W1 O7 H7W2 O5 H5W1 O5 H5w2 O8 H8W1 O8 H8w2 O6 H6W1 O6 H6w2
 DANG 1.38 H7W1 H7W2 H5w1 h5w2 H8W1 H8w2 H6W1 H6w2

 A p-phenylenediacrylate (ppda) ligand displays disorder over two
 independent sites (O9,O10, C19>C24, and O9,O10, C19>C24) with
 the occupancies refined to be 0.57 and 0.43. Another ppda ligand displays
 partial disorder, in which the benzene ring and an acrylate group were
 modelled over two sites (O3, O4, C4>C12, and O3,O4, C4>C12) with
 occupancies of 0.47 and 0.53. For stable and reasonable anisotropic
 refinements of the disordered moieties, the following DELU restraints
 were applied in the refinement. 

 DELU C19 C20 C21 C22 C23 C24
 DELU  C19' C20' c21'  C22' C23' C24
 DELU c3 c4 C5 c6 C4' C5' C6'
 
 To model the disordered aromatic rings with reasonable geometry, the
 following distance restraints were applied in the refinement.

 SADI C22 C23 C22 C24 C23 C24_$7  C22' C23' C22' C24' C23' C24'_$7
 SADI C24 C23 C22  C24_$7 C22 C23_$7 C24' C23' C22'  C24'_$7 C22' C23'_$7
 SADI C5 C8 C6 C7  
;

_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)+(0.0251P)²+15.4651P] 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         4899
_refine_ls_number_parameters     540
_refine_ls_number_restraints     75
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0420
_refine_ls_wR_factor_ref         0.0972
_refine_ls_wR_factor_gt          0.0946
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_restrained_S_all      1.152
_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 0.48445(3) 0.11220(5) 0.230360(13) 0.02652(11) Uani 1 1 d . . .
Cd2 Cd 0.85632(4) 0.20828(5) 0.219712(15) 0.03397(12) Uani 1 1 d . . .
C1 C 0.6085(4) 0.2708(6) 0.16018(18) 0.0270(11) Uani 1 1 d . . .
C2 C 0.6729(5) 0.3383(7) 0.11955(19) 0.0321(12) Uani 1 1 d . B .
H2A H 0.7512 0.3597 0.1259 0.038 Uiso 1 1 calc R . .
C3 C 0.6264(5) 0.3701(7) 0.0748(2) 0.0322(11) Uani 1 1 d U . .
H3A H 0.5485 0.3498 0.0671 0.039 Uiso 1 1 calc R A 1
C4 C 0.701(4) 0.440(11) 0.0359(15) 0.028(6) Uani 0.47(3) 1 d PU B 1
C4' C 0.675(4) 0.435(10) 0.0308(15) 0.029(5) Uani 0.53(3) 1 d PU B 2
C5 C 0.808(3) 0.510(5) 0.0476(10) 0.034(5) Uani 0.47(3) 1 d PDU B 1
H5A H 0.8361 0.5157 0.0807 0.041 Uiso 0.47(3) 1 calc PR B 1
C5' C 0.784(2) 0.512(5) 0.0342(9) 0.034(4) Uani 0.53(3) 1 d PU B 2
H5B H 0.8256 0.5180 0.0649 0.041 Uiso 0.53(3) 1 calc PR B 2
C6 C 0.656(2) 0.444(4) -0.0130(10) 0.035(5) Uani 0.47(3) 1 d PDU B 1
H6A H 0.5820 0.4028 -0.0207 0.042 Uiso 0.47(3) 1 calc PR B 1
C6' C 0.621(2) 0.419(4) -0.0163(9) 0.033(4) Uani 0.53(3) 1 d PU B 2
H6B H 0.5505 0.3634 -0.0198 0.040 Uiso 0.53(3) 1 calc PR B 2
C7 C 0.718(2) 0.509(3) -0.0506(7) 0.038(5) Uani 0.47(3) 1 d PD B 1
H7A H 0.6875 0.5082 -0.0834 0.045 Uiso 0.47(3) 1 calc PR B 1
C7' C 0.6687(19) 0.482(2) -0.0587(6) 0.037(4) Uani 0.53(3) 1 d P B 2
H7B H 0.6298 0.4687 -0.0899 0.045 Uiso 0.53(3) 1 calc PR B 2
C8 C 0.8721(18) 0.570(2) 0.0102(9) 0.035(4) Uani 0.47(3) 1 d PD B 1
H8A H 0.9465 0.6084 0.0182 0.043 Uiso 0.47(3) 1 calc PR B 1
C8' C 0.8300(17) 0.5789(18) -0.0080(8) 0.032(4) Uani 0.53(3) 1 d P B 2
H8B H 0.9003 0.6344 -0.0045 0.039 Uiso 0.53(3) 1 calc PR B 2
C9 C 0.828(2) 0.574(2) -0.0390(10) 0.034(4) Uani 0.47(3) 1 d P B 1
C9' C 0.775(2) 0.5653(19) -0.0546(8) 0.030(3) Uani 0.53(3) 1 d P B 2
C10 C 0.9003(14) 0.6429(19) -0.0781(7) 0.040(5) Uani 0.47(3) 1 d P B 1
H10A H 0.9785 0.6537 -0.0690 0.048 Uiso 0.47(3) 1 calc PR B 1
C10' C 0.8210(12) 0.6324(16) -0.1000(5) 0.033(5) Uani 0.53(3) 1 d P B 2
H10B H 0.7722 0.6301 -0.1288 0.040 Uiso 0.53(3) 1 calc PR B 2
C11 C 0.8688(19) 0.688(2) -0.1214(8) 0.043(5) Uani 0.47(3) 1 d P B 1
H11A H 0.7915 0.6745 -0.1319 0.051 Uiso 0.47(3) 1 calc PR B 1
C11' C 0.9253(15) 0.6959(19) -0.1039(7) 0.034(4) Uani 0.53(3) 1 d P B 2
H11B H 0.9729 0.7092 -0.0750 0.041 Uiso 0.53(3) 1 calc PR B 2
C12 C 0.951(6) 0.764(8) -0.159(2) 0.026(9) Uani 0.47(3) 1 d P B 1
C12' C 0.968(7) 0.744(8) -0.149(2) 0.034(10) Uani 0.53(3) 1 d P B 2
C13 C 0.4313(5) 0.2602(6) 0.31883(19) 0.0288(11) Uani 1 1 d . C .
C14 C 0.4162(5) 0.3121(7) 0.3706(2) 0.0356(13) Uani 1 1 d . . .
H14A H 0.3511 0.2762 0.3859 0.043 Uiso 1 1 calc R . .
C15 C 0.4910(5) 0.4071(7) 0.39607(19) 0.0336(12) Uani 1 1 d . . .
H15A H 0.5507 0.4499 0.3785 0.040 Uiso 1 1 calc R . .
C16 C 0.4919(5) 0.4541(7) 0.44919(19) 0.0335(12) Uani 1 1 d . . .
C17 C 0.4075(6) 0.4077(8) 0.4805(2) 0.0406(14) Uani 1 1 d . . .
H17A H 0.3445 0.3460 0.4677 0.049 Uiso 1 1 calc R . .
C18 C 0.5848(5) 0.5488(8) 0.4698(2) 0.0401(14) Uani 1 1 d . . .
H18A H 0.6423 0.5827 0.4495 0.048 Uiso 1 1 calc R . .
C19 C 0.897(3) 0.259(4) 0.3242(11) 0.031(6) Uani 0.57(2) 1 d PU C 1
C19' C 0.886(5) 0.246(6) 0.3228(12) 0.046(15) Uani 0.43(2) 1 d PU C 2
C20 C 0.9550(16) 0.3136(19) 0.3710(6) 0.047(4) Uani 0.57(2) 1 d PU C 1
H20 H 1.0350 0.3202 0.3733 0.056 Uiso 0.57(2) 1 calc PR C 1
C20' C 0.8944(18) 0.302(2) 0.3766(6) 0.032(4) Uani 0.43(2) 1 d PU C 2
H20' H 0.8292 0.2918 0.3946 0.038 Uiso 0.43(2) 1 calc PR C 2
C21 C 0.9009(13) 0.3525(15) 0.4088(5) 0.045(4) Uani 0.57(2) 1 d PU C 1
H21 H 0.8223 0.3292 0.4074 0.054 Uiso 0.57(2) 1 calc PR C 1
C21' C 0.9879(15) 0.3654(17) 0.3996(6) 0.035(5) Uani 0.43(2) 1 d PU C 2
H21' H 1.0532 0.3746 0.3816 0.043 Uiso 0.43(2) 1 calc PR C 2
C22 C 0.9519(18) 0.432(2) 0.4547(5) 0.055(5) Uani 0.57(2) 1 d PDU C 1
C22' C 0.997(2) 0.424(3) 0.4527(6) 0.054(6) Uani 0.43(2) 1 d PDU C 2
C23 C 0.8889(14) 0.434(3) 0.4971(9) 0.056(5) Uani 0.57(2) 1 d PDU . 1
H23 H 0.8152 0.3888 0.4958 0.067 Uiso 0.57(2) 1 calc PR C 1
C23' C 0.905(2) 0.405(4) 0.4832(10) 0.056(6) Uani 0.43(2) 1 d PDU . 2
H23' H 0.8401 0.3454 0.4717 0.067 Uiso 0.43(2) 1 calc PR C 2
C24 C 1.065(2) 0.496(5) 0.4587(7) 0.063(5) Uani 0.57(2) 1 d PDU . 1
H24 H 1.1094 0.4909 0.4312 0.075 Uiso 0.57(2) 1 calc PR C 1
C24' C 1.090(2) 0.524(6) 0.4693(10) 0.058(6) Uani 0.43(2) 1 d PDU . 2
H24' H 1.1498 0.5443 0.4485 0.070 Uiso 0.43(2) 1 calc PR C 2
O1 O 0.6629(3) 0.2099(5) 0.19824(13) 0.0336(8) Uani 1 1 d . C .
O2 O 0.4997(3) 0.2707(5) 0.15750(13) 0.0315(8) Uani 1 1 d . C .
O3 O 1.062(3) 0.772(4) -0.1483(10) 0.053(9) Uani 0.47(3) 1 d P . 1
O3' O 1.068(3) 0.785(4) -0.1472(12) 0.062(10) Uani 0.53(3) 1 d P . 2
O4 O 0.907(3) 0.789(4) -0.2016(11) 0.047(5) Uani 0.47(3) 1 d P B 1
O4' O 0.902(3) 0.761(4) -0.1882(10) 0.043(4) Uani 0.53(3) 1 d P B 2
O5 O 0.3069(4) 0.0608(6) 0.19045(18) 0.0442(10) Uani 1 1 d D . .
H5W2 H 0.244(3) 0.112(7) 0.188(3) 0.066 Uiso 1 1 d D . .
H5W1 H 0.297(5) -0.041(3) 0.194(3) 0.066 Uiso 1 1 d D . .
O6 O 0.6267(4) -0.0019(5) 0.28984(15) 0.0401(9) Uani 1 1 d D . .
H6W2 H 0.589(5) -0.047(8) 0.3122(18) 0.060 Uiso 1 1 d D . .
H6W1 H 0.677(5) 0.062(8) 0.304(2) 0.060 Uiso 1 1 d D . .
O7 O 0.8326(5) -0.0718(6) 0.2228(2) 0.0594(13) Uani 1 1 d D C .
H7W2 H 0.837(7) -0.091(11) 0.2537(10) 0.089 Uiso 1 1 d D . .
H7W1 H 0.890(5) -0.114(11) 0.210(2) 0.089 Uiso 1 1 d D . .
O8 O 0.8422(4) 0.4941(5) 0.2128(2) 0.0488(12) Uani 1 1 d D C .
H8W2 H 0.904(3) 0.545(8) 0.220(3) 0.073 Uiso 1 1 d D . .
H8W1 H 0.786(4) 0.556(7) 0.207(3) 0.073 Uiso 1 1 d D . .
O9 O 0.785(2) 0.243(3) 0.3146(10) 0.037(4) Uani 0.57(2) 1 d P C 1
O9' O 0.795(3) 0.225(4) 0.3031(13) 0.047(8) Uani 0.43(2) 1 d P C 2
O10 O 0.964(3) 0.250(4) 0.2908(15) 0.046(5) Uani 0.57(2) 1 d P C 1
O10' O 0.975(4) 0.209(5) 0.297(2) 0.044(7) Uani 0.43(2) 1 d P C 2
O11 O 0.3795(3) 0.1318(5) 0.30164(14) 0.0378(9) Uani 1 1 d . . .
O12 O 0.5009(3) 0.3380(5) 0.29279(13) 0.0335(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
Cd1 O12 2.294(4) 2_645 ?
Cd1 O5 2.299(4) . ?
Cd1 O11 2.343(4) . ?
Cd1 O2 2.351(4) . ?
Cd1 O6 2.403(4) . ?
Cd1 O1 2.428(4) . ?
Cd1 O12 2.467(4) . ?
Cd1 C1 2.759(5) . ?
Cd2 O3' 2.19(3) 3_765 ?
Cd2 O3 2.20(2) 3_765 ?
Cd2 O10 2.24(4) . ?
Cd2 O7 2.265(5) . ?
Cd2 O1 2.284(4) . ?
Cd2 O8 2.304(4) . ?
Cd2 O9' 2.40(3) . ?
Cd2 O10' 2.41(5) . ?
C1 O2 1.262(6) . ?
C1 O1 1.264(6) . ?
C1 C2 1.467(7) . ?
C2 C3 1.310(7) . ?
C2 H2A 0.9300 . ?
C3 C4' 1.44(4) . ?
C3 C4 1.51(4) . ?
C3 H3A 0.9300 . ?
C4 C5 1.37(3) . ?
C4 C6 1.38(3) . ?
C4' C6' 1.38(3) . ?
C4' C5' 1.40(2) . ?
C5 C8 1.38(3) . ?
C5 H5A 0.9300 . ?
C5' C8' 1.39(3) . ?
C5' H5B 0.9300 . ?
C6 C7 1.38(3) . ?
C6 H6A 0.9300 . ?
C6' C7' 1.40(3) . ?
C6' H6B 0.9300 . ?
C7 C9 1.39(2) . ?
C7 H7A 0.9300 . ?
C7' C9' 1.402(18) . ?
C7' H7B 0.9300 . ?
C8 C9 1.39(2) . ?
C8 H8A 0.9300 . ?
C8' C9' 1.37(2) . ?
C8' H8B 0.9300 . ?
C9 C10 1.49(3) . ?
C9' C10' 1.47(2) . ?
C10 C11 1.25(3) . ?
C10 H10A 0.9300 . ?
C10' C11' 1.33(3) . ?
C10' H10B 0.9300 . ?
C11 C12 1.56(7) . ?
C11 H11A 0.9300 . ?
C11' C12' 1.40(7) . ?
C11' H11B 0.9300 . ?
C12 O4 1.24(5) . ?
C12 O3 1.30(8) . ?
C12' O3' 1.20(8) . ?
C12' O4' 1.26(5) . ?
C13 O11 1.264(6) . ?
C13 O12 1.268(6) . ?
C13 C14 1.475(7) . ?
C14 C15 1.313(8) . ?
C14 H14A 0.9300 . ?
C15 C16 1.476(7) . ?
C15 H15A 0.9300 . ?
C16 C17 1.384(8) . ?
C16 C18 1.404(8) . ?
C17 C18 1.379(8) 3_666 ?
C17 H17A 0.9300 . ?
C18 C17 1.379(8) 3_666 ?
C18 H18A 0.9300 . ?
C19 O10 1.23(5) . ?
C19 O9 1.31(4) . ?
C19 C20 1.46(3) . ?
C19' O9' 1.16(6) . ?
C19' O10' 1.32(7) . ?
C19' C20' 1.51(4) . ?
C20 C21 1.27(3) . ?
C20 H20 0.9300 . ?
C20' C21' 1.32(3) . ?
C20' H20' 0.9300 . ?
C21 C22 1.478(17) . ?
C21 H21 0.9300 . ?
C21' C22' 1.497(19) . ?
C21' H21' 0.9300 . ?
C22 C23 1.395(12) . ?
C22 C24 1.407(12) . ?
C22' C24' 1.400(13) . ?
C22' C23' 1.401(13) . ?
C23 C24 1.389(12) 3_766 ?
C23 H23 0.9300 . ?
C23' C24' 1.392(13) 3_766 ?
C23' H23' 0.9300 . ?
C24 C23 1.389(12) 3_766 ?
C24 H24 0.9300 . ?
C24' C23' 1.392(13) 3_766 ?
C24' H24' 0.9300 . ?
O3 Cd2 2.20(2) 3_765 ?
O3' Cd2 2.19(3) 3_765 ?
O5 H5W2 0.84(2) . ?
O5 H5W1 0.83(2) . ?
O6 H6W2 0.85(2) . ?
O6 H6W1 0.85(2) . ?
O7 H7W2 0.84(2) . ?
O7 H7W1 0.84(2) . ?
O8 H8W2 0.83(2) . ?
O8 H8W1 0.83(2) . ?
O12 Cd1 2.294(4) 2_655 ?

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
O12 Cd1 O5 77.43(16) 2_645 . ?
O12 Cd1 O11 109.75(13) 2_645 . ?
O5 Cd1 O11 83.90(15) . . ?
O12 Cd1 O2 106.33(13) 2_645 . ?
O5 Cd1 O2 79.81(15) . . ?
O11 Cd1 O2 135.78(14) . . ?
O12 Cd1 O6 75.84(14) 2_645 . ?
O5 Cd1 O6 143.02(15) . . ?
O11 Cd1 O6 81.61(14) . . ?
O2 Cd1 O6 132.32(14) . . ?
O12 Cd1 O1 97.59(13) 2_645 . ?
O5 Cd1 O1 130.80(15) . . ?
O11 Cd1 O1 140.52(13) . . ?
O2 Cd1 O1 54.29(12) . . ?
O6 Cd1 O1 78.05(13) . . ?
O12 Cd1 O12 152.10(8) 2_645 . ?
O5 Cd1 O12 118.39(15) . . ?
O11 Cd1 O12 54.26(13) . . ?
O2 Cd1 O12 99.38(12) . . ?
O6 Cd1 O12 78.94(14) . . ?
O1 Cd1 O12 88.60(13) . . ?
O12 Cd1 C1 101.81(14) 2_645 . ?
O5 Cd1 C1 104.91(16) . . ?
O11 Cd1 C1 148.39(14) . . ?
O2 Cd1 C1 27.12(14) . . ?
O6 Cd1 C1 105.21(15) . . ?
O1 Cd1 C1 27.27(13) . . ?
O12 Cd1 C1 96.09(13) . . ?
O3' Cd2 O3 3.2(17) 3_765 3_765 ?
O3' Cd2 O10 121.3(15) 3_765 . ?
O3 Cd2 O10 118.9(15) 3_765 . ?
O3' Cd2 O7 96.5(8) 3_765 . ?
O3 Cd2 O7 99.3(9) 3_765 . ?
O10 Cd2 O7 100.4(7) . . ?
O3' Cd2 O1 102.9(10) 3_765 . ?
O3 Cd2 O1 104.7(9) 3_765 . ?
O10 Cd2 O1 134.4(11) . . ?
O7 Cd2 O1 83.96(17) . . ?
O3' Cd2 O8 86.3(8) 3_765 . ?
O3 Cd2 O8 83.8(8) 3_765 . ?
O10 Cd2 O8 87.3(7) . . ?
O7 Cd2 O8 168.81(17) . . ?
O1 Cd2 O8 84.86(15) . . ?
O3' Cd2 O9' 172.1(13) 3_765 . ?
O3 Cd2 O9' 169.0(13) 3_765 . ?
O10 Cd2 O9' 51.6(15) . . ?
O7 Cd2 O9' 88.7(8) . . ?
O1 Cd2 O9' 83.5(10) . . ?
O8 Cd2 O9' 89.7(8) . . ?
O3' Cd2 O10' 121.4(17) 3_765 . ?
O3 Cd2 O10' 119.5(17) 3_765 . ?
O10 Cd2 O10' 8.5(15) . . ?
O7 Cd2 O10' 92.0(10) . . ?
O1 Cd2 O10' 135.6(14) . . ?
O8 Cd2 O10' 95.8(9) . . ?
O9' Cd2 O10' 52.2(17) . . ?
O2 C1 O1 119.4(5) . . ?
O2 C1 C2 121.1(5) . . ?
O1 C1 C2 119.5(5) . . ?
O2 C1 Cd1 58.1(3) . . ?
O1 C1 Cd1 61.6(3) . . ?
C2 C1 Cd1 173.7(4) . . ?
C3 C2 C1 123.7(5) . . ?
C3 C2 H2A 118.2 . . ?
C1 C2 H2A 118.2 . . ?
C2 C3 C4' 131.5(13) . . ?
C2 C3 C4 119.1(15) . . ?
C2 C3 H3A 120.5 . . ?
C4' C3 H3A 108.0 . . ?
C4 C3 H3A 120.5 . . ?
C5 C4 C6 119(3) . . ?
C5 C4 C3 123(2) . . ?
C6 C4 C3 118(2) . . ?
C6' C4' C5' 117(3) . . ?
C6' C4' C3 123(2) . . ?
C5' C4' C3 120(2) . . ?
C4 C5 C8 120(2) . . ?
C4 C5 H5A 120.1 . . ?
C8 C5 H5A 120.1 . . ?
C8' C5' C4' 120.6(19) . . ?
C8' C5' H5B 119.7 . . ?
C4' C5' H5B 119.7 . . ?
C4 C6 C7 121(2) . . ?
C4 C6 H6A 119.5 . . ?
C7 C6 H6A 119.5 . . ?
C4' C6' C7' 122.2(18) . . ?
C4' C6' H6B 118.9 . . ?
C7' C6' H6B 118.9 . . ?
C6 C7 C9 119.6(16) . . ?
C6 C7 H7A 120.2 . . ?
C9 C7 H7A 120.2 . . ?
C6' C7' C9' 120.2(15) . . ?
C6' C7' H7B 119.9 . . ?
C9' C7' H7B 119.9 . . ?
C5 C8 C9 121.2(15) . . ?
C5 C8 H8A 119.4 . . ?
C9 C8 H8A 119.4 . . ?
C9' C8' C5' 122.0(14) . . ?
C9' C8' H8B 119.0 . . ?
C5' C8' H8B 119.0 . . ?
C8 C9 C7 118.7(14) . . ?
C8 C9 C10 119(2) . . ?
C7 C9 C10 122(2) . . ?
C8' C9' C7' 117.8(14) . . ?
C8' C9' C10' 123.7(17) . . ?
C7' C9' C10' 118.4(17) . . ?
C11 C10 C9 128(2) . . ?
C11 C10 H10A 116.0 . . ?
C9 C10 H10A 116.0 . . ?
C11' C10' C9' 126.4(17) . . ?
C11' C10' H10B 116.8 . . ?
C9' C10' H10B 116.8 . . ?
C10 C11 C12 124(3) . . ?
C10 C11 H11A 118.0 . . ?
C12 C11 H11A 118.0 . . ?
C10' C11' C12' 124(4) . . ?
C10' C11' H11B 118.2 . . ?
C12' C11' H11B 118.2 . . ?
O4 C12 O3 122(6) . . ?
O4 C12 C11 115(5) . . ?
O3 C12 C11 121(4) . . ?
O3' C12' O4' 122(6) . . ?
O3' C12' C11' 115(4) . . ?
O4' C12' C11' 122(7) . . ?
O11 C13 O12 120.3(5) . . ?
O11 C13 C14 119.4(5) . . ?
O12 C13 C14 120.2(5) . . ?
C15 C14 C13 122.6(5) . . ?
C15 C14 H14A 118.7 . . ?
C13 C14 H14A 118.7 . . ?
C14 C15 C16 127.8(5) . . ?
C14 C15 H15A 116.1 . . ?
C16 C15 H15A 116.1 . . ?
C17 C16 C18 117.6(5) . . ?
C17 C16 C15 124.0(5) . . ?
C18 C16 C15 118.4(5) . . ?
C18 C17 C16 121.2(6) 3_666 . ?
C18 C17 H17A 119.4 3_666 . ?
C16 C17 H17A 119.4 . . ?
C17 C18 C16 121.2(5) 3_666 . ?
C17 C18 H18A 119.4 3_666 . ?
C16 C18 H18A 119.4 . . ?
O10 C19 O9 121(3) . . ?
O10 C19 C20 111(3) . . ?
O9 C19 C20 127(3) . . ?
O9' C19' O10' 117(4) . . ?
O9' C19' C20' 119(4) . . ?
O10' C19' C20' 125(4) . . ?
C21 C20 C19 122(2) . . ?
C21 C20 H20 118.8 . . ?
C19 C20 H20 118.8 . . ?
C21' C20' C19' 125(3) . . ?
C21' C20' H20' 117.7 . . ?
C19' C20' H20' 117.7 . . ?
C20 C21 C22 125.6(16) . . ?
C20 C21 H21 117.2 . . ?
C22 C21 H21 117.2 . . ?
C20' C21' C22' 125.1(17) . . ?
C20' C21' H21' 117.5 . . ?
C22' C21' H21' 117.5 . . ?
C23 C22 C24 118.0(10) . . ?
C23 C22 C21 119.1(18) . . ?
C24 C22 C21 122.7(18) . . ?
C24' C22' C23' 118.6(11) . . ?
C24' C22' C21' 119(2) . . ?
C23' C22' C21' 121(2) . . ?
C24 C23 C22 120.7(11) 3_766 . ?
C24 C23 H23 119.7 3_766 . ?
C22 C23 H23 119.7 . . ?
C24' C23' C22' 120.7(12) 3_766 . ?
C24' C23' H23' 119.7 3_766 . ?
C22' C23' H23' 119.7 . . ?
C23 C24 C22 121.2(11) 3_766 . ?
C23 C24 H24 119.4 3_766 . ?
C22 C24 H24 119.4 . . ?
C23' C24' C22' 120.5(12) 3_766 . ?
C23' C24' H24' 119.7 3_766 . ?
C22' C24' H24' 119.7 . . ?
C1 O1 Cd2 129.6(3) . . ?
C1 O1 Cd1 91.1(3) . . ?
Cd2 O1 Cd1 139.29(16) . . ?
C1 O2 Cd1 94.8(3) . . ?
C12 O3 Cd2 107(3) . 3_765 ?
C12' O3' Cd2 114(4) . 3_765 ?
Cd1 O5 H5W2 135(5) . . ?
Cd1 O5 H5W1 104(5) . . ?
H5W2 O5 H5W1 112(3) . . ?
Cd1 O6 H6W2 106(5) . . ?
Cd1 O6 H6W1 120(5) . . ?
H6W2 O6 H6W1 108(3) . . ?
Cd2 O7 H7W2 103(7) . . ?
Cd2 O7 H7W1 107(7) . . ?
H7W2 O7 H7W1 109(3) . . ?
Cd2 O8 H8W2 114(5) . . ?
Cd2 O8 H8W1 131(5) . . ?
H8W2 O8 H8W1 114(4) . . ?
C19' O9' Cd2 97(3) . . ?
C19 O10 Cd2 106(2) . . ?
C19' O10' Cd2 92(3) . . ?
C13 O11 Cd1 95.3(3) . . ?
C13 O12 Cd1 133.1(3) . 2_655 ?
C13 O12 Cd1 89.5(3) . . ?
Cd1 O12 Cd1 121.51(14) 2_655 . ?

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
O5 H5W2 O4 0.84(2) 1.99(5) 2.80(4) 163(7) 3_665
O5 H5W2 O4' 0.84(2) 1.98(4) 2.81(3) 174(8) 3_665
O5 H5W1 O9 0.83(2) 1.98(4) 2.76(3) 156(7) 2_645
O5 H5W1 O9' 0.83(2) 2.16(5) 2.95(3) 158(6) 2_645
O6 H6W2 O2 0.85(2) 1.99(3) 2.786(6) 155(6) 2_645
O6 H6W1 O9 0.85(2) 1.93(3) 2.75(2) 160(6) .
O6 H6W1 O9' 0.85(2) 1.90(5) 2.68(4) 152(6) .
O7 H7W2 O4 0.84(2) 2.12(7) 2.77(4) 134(7) 4_566
O7 H7W2 O4' 0.84(2) 2.17(6) 2.90(4) 145(7) 4_566
O7 H7W1 O10 0.84(2) 2.02(6) 2.81(4) 156(7) 2_745
O7 H7W1 O10' 0.84(2) 2.13(7) 2.92(6) 156(8) 2_745
O8 H8W2 O10 0.83(2) 2.29(5) 3.05(3) 154(7) 2_755
O8 H8W2 O10' 0.83(2) 2.00(6) 2.76(4) 152(7) 2_755
O8 H8W1 O11 0.83(2) 2.02(3) 2.807(6) 160(7) 2_655

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.895
_refine_diff_density_min         -1.226
_refine_diff_density_rms         0.114
