# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_MemalCd
_database_code_depnum_ccdc_archive 'CCDC 1545086'
_audit_update_record             
;
2017-04-20 deposited with the CCDC.
2017-06-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H37 Cd6 O30.5'
_chemical_formula_weight         1487.82

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   17.908(2)
_cell_length_b                   17.908(2)
_cell_length_c                   10.9400(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3038.3(8)
_cell_formula_units_Z            3
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1714
_cell_measurement_theta_min      3.942
_cell_measurement_theta_max      28.577

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.418
_exptl_crystal_F_000             2064
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    3.199
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.485
_exptl_absorpt_correction_T_max  0.832
_exptl_absorpt_process_details   
;
SADABS: Area-Detector Absorption Correction; Siemens Industrial Automation, Inc.: Madison, WI, 1996.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'w scans'
_diffrn_detector_area_resol_mean 9
_diffrn_reflns_number            1714
_diffrn_reflns_av_unetI/netI     0.0140
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.942
_diffrn_reflns_theta_max         28.577
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             1711
_reflns_number_gt                1662
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Data were apparently pre-merged, so _diffrn_reflns_number
 etc. will have to be added later.
 
 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       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution    'SHELXS-97 (Shledrick, 1997)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_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)+(0.0206P)²+29.9732P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1711
_refine_ls_number_parameters     95
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0360
_refine_ls_wR_factor_ref         0.0735
_refine_ls_wR_factor_gt          0.0729
_refine_ls_goodness_of_fit_ref   1.338
_refine_ls_restrained_S_all      1.336
_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
C1 C 0.1067(3) 0.4243(3) 0.4292(3) 0.0205(7) Uani 1 1 d . . . . .
C2 C 0.1696(3) 0.5198(3) 0.4065(4) 0.0233(8) Uani 1 1 d . . . . .
H2 H 0.2203 0.5241 0.3657 0.028 Uiso 1 1 calc R U . . .
C3 C 0.1313(3) 0.5596(2) 0.3206(3) 0.0206(7) Uani 1 1 d . . . . .
C4 C 0.1997(3) 0.5681(3) 0.5264(4) 0.0386(11) Uani 1 1 d . . . . .
H4A H 0.1515 0.5660 0.5682 0.058 Uiso 1 1 calc R U . . .
H4B H 0.2423 0.6271 0.5107 0.058 Uiso 1 1 calc R U . . .
H4C H 0.2243 0.5418 0.5763 0.058 Uiso 1 1 calc R U . . .
Cd1 Cd 0.08204(2) 0.40176(2) 0.14187(2) 0.02143(10) Uani 1 1 d . . . . .
O1 O 0.0770(2) 0.3992(2) 0.5336(3) 0.0351(8) Uani 1 1 d . . . . .
O2 O 0.0864(2) 0.37097(19) 0.3423(2) 0.0269(6) Uani 1 1 d . . . . .
O3 O 0.1210(2) 0.6196(2) 0.3595(3) 0.0338(7) Uani 1 1 d . . . . .
O4 O 0.1132(2) 0.5339(2) 0.2119(3) 0.0296(7) Uani 1 1 d . . . . .
O1W O 0.0473(2) 0.2626(2) 0.1026(3) 0.0329(7) Uani 1 1 d . . . . .
O2W O 0.3333 0.6667 0.19(3) 0.15(7) Uani 0.25 3 d S TU P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.244(5) . ?
C1 O2 1.265(5) . ?
C1 C2 1.527(6) . ?
C2 C4 1.514(6) . ?
C2 C3 1.532(5) . ?
C3 O3 1.253(5) . ?
C3 O4 1.257(5) . ?
Cd1 O2 2.272(3) . ?
Cd1 O4 2.276(3) . ?
Cd1 O3 2.277(3) 15 ?
Cd1 O1W 2.287(3) . ?
Cd1 O1 2.399(3) 8_554 ?
Cd1 O2 2.465(3) 8_554 ?
Cd1 O4 2.637(3) 15 ?
O1 Cd1 2.399(3) 6_455 ?
O2 Cd1 2.465(3) 6_455 ?
O3 Cd1 2.277(3) 14_455 ?
O4 Cd1 2.637(3) 14_455 ?
O2W O2W 0.6(6) 13_565 ?

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 C1 O2 120.5(4) . . ?
O1 C1 C2 119.8(4) . . ?
O2 C1 C2 119.7(3) . . ?
C4 C2 C1 110.5(3) . . ?
C4 C2 C3 112.4(4) . . ?
C1 C2 C3 111.7(3) . . ?
O3 C3 O4 120.9(4) . . ?
O3 C3 C2 118.9(3) . . ?
O4 C3 C2 120.2(3) . . ?
O2 Cd1 O4 84.67(10) . . ?
O2 Cd1 O3 141.37(11) . 15 ?
O4 Cd1 O3 94.51(12) . 15 ?
O2 Cd1 O1W 86.60(11) . . ?
O4 Cd1 O1W 171.12(10) . . ?
O3 Cd1 O1W 93.32(12) 15 . ?
O2 Cd1 O1 78.68(11) . 8_554 ?
O4 Cd1 O1 89.95(12) . 8_554 ?
O3 Cd1 O1 139.93(11) 15 8_554 ?
O1W Cd1 O1 86.76(13) . 8_554 ?
O2 Cd1 O2 131.86(10) . 8_554 ?
O4 Cd1 O2 95.21(11) . 8_554 ?
O3 Cd1 O2 86.74(10) 15 8_554 ?
O1W Cd1 O2 89.43(11) . 8_554 ?
O1 Cd1 O2 53.19(10) 8_554 8_554 ?
O2 Cd1 O4 89.29(10) . 15 ?
O4 Cd1 O4 93.19(15) . 15 ?
O3 Cd1 O4 52.12(10) 15 15 ?
O1W Cd1 O4 88.29(12) . 15 ?
O1 Cd1 O4 167.24(10) 8_554 15 ?
O2 Cd1 O4 138.55(9) 8_554 15 ?
C1 O1 Cd1 94.9(2) . 6_455 ?
C1 O2 Cd1 125.0(3) . . ?
C1 O2 Cd1 91.3(2) . 6_455 ?
Cd1 O2 Cd1 133.01(13) . 6_455 ?
C3 O3 Cd1 102.1(2) . 14_455 ?
C3 O4 Cd1 125.6(3) . . ?
C3 O4 Cd1 84.9(2) . 14_455 ?
Cd1 O4 Cd1 142.87(13) . 14_455 ?

_refine_diff_density_max         0.696
_refine_diff_density_min         -1.053
_refine_diff_density_rms         0.122

_shelxl_version_number           2013-4





####################################################################### 
# 
# 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_Butmal_Cd
_database_code_depnum_ccdc_archive 'CCDC 1545085'
_audit_update_record             
;
2017-04-20 deposited with the CCDC.
2017-06-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            '[Cd(Etmal)(H2O)]n '
_chemical_melting_point          ?
_chemical_formula_moiety         C5H8CdO5
_chemical_formula_sum            'C14 H24 Cd2 O10'
_chemical_formula_weight         577.10

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 -0.7093 1.2919 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   9.2530(19)
_cell_length_b                   7.8740(16)
_cell_length_c                   25.531(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1860.1(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    14442
_cell_measurement_theta_min      3.898
_cell_measurement_theta_max      27.743

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.046
_exptl_crystal_F_000             1120
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    2.541
_shelx_estimated_absorpt_T_min   0.702
_shelx_estimated_absorpt_T_max   0.767
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.73800
_diffrn_source                   synchrotron
_diffrn_source_type              'ESRF-CRG BM16'
_diffrn_radiation_monochromator  'Si 111'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9.6
_diffrn_radiation_detector       'ADSC Q210r CCD (binned mode)'
_diffrn_measurement_device_type  'Single-axis HUBER diffractometer'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_reflns_number            14442
_diffrn_reflns_av_unetI/netI     0.0694
_diffrn_reflns_av_R_equivalents  0.0693
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         3.898
_diffrn_reflns_theta_max         27.743
_diffrn_reflns_theta_full        26.283
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measured_fraction_theta_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_point_group_measured_fraction_full 0.977
_reflns_number_total             1902
_reflns_number_gt                1816
_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       'MxCube (ESRF, 2006)'
_computing_cell_refinement       'HKL2000 (Otwinowski & Minor, 1997)'
_computing_data_reduction        'HKL2000 (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_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)+(0.0467P)²+4.7187P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0060(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1902
_refine_ls_number_parameters     120
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0401
_refine_ls_wR_factor_ref         0.1100
_refine_ls_wR_factor_gt          0.1091
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.088
_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_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
Cd1 Cd 0.65789(3) 0.01882(4) 0.45364(2) 0.01075(19) Uani 1 1 d . . . . .
C1 C 0.3503(3) 0.2552(6) 0.45903(13) 0.0099(8) Uani 1 1 d . . . . .
C2 C 0.4072(3) 0.3530(4) 0.41131(12) 0.0117(7) Uani 1 1 d . . . . .
H2 H 0.3595 0.4640 0.4101 0.014 Uiso 1 1 calc R U . . .
C3 C 0.5694(4) 0.3811(4) 0.41681(13) 0.0125(7) Uani 1 1 d . . . . .
C4 C 0.3670(4) 0.2543(5) 0.36145(13) 0.0159(7) Uani 1 1 d . . . . .
H4A H 0.4158 0.1453 0.3620 0.019 Uiso 1 1 calc R U . . .
H4B H 0.2638 0.2329 0.3616 0.019 Uiso 1 1 calc R U . . .
C5 C 0.4070(4) 0.3475(5) 0.31093(13) 0.0211(8) Uani 1 1 d . . . . .
H5A H 0.3715 0.4633 0.3127 0.025 Uiso 1 1 calc R U . . .
H5B H 0.5113 0.3517 0.3076 0.025 Uiso 1 1 calc R U . . .
C6 C 0.3434(4) 0.2604(7) 0.26292(16) 0.0296(11) Uani 1 1 d . . . . .
H6A H 0.3790 0.1445 0.2617 0.036 Uiso 1 1 calc R U . . .
H6B H 0.2393 0.2554 0.2668 0.036 Uiso 1 1 calc R U . . .
C7 C 0.3783(5) 0.3461(8) 0.21153(16) 0.0392(12) Uani 1 1 d . . . . .
H7A H 0.3440 0.4612 0.2123 0.059 Uiso 1 1 calc R U . . .
H7B H 0.3320 0.2860 0.1834 0.059 Uiso 1 1 calc R U . . .
H7C H 0.4809 0.3457 0.2062 0.059 Uiso 1 1 calc R U . . .
O1 O 0.2274(2) 0.2924(3) 0.47647(9) 0.0138(5) Uani 1 1 d . . . . .
O2 O 0.4263(2) 0.1350(3) 0.47716(8) 0.0120(5) Uani 1 1 d . . . . .
O3 O 0.6096(3) 0.5270(3) 0.43269(11) 0.0180(6) Uani 1 1 d . . . . .
O4 O 0.6573(2) 0.2644(3) 0.40725(10) 0.0147(6) Uani 1 1 d . . . . .
O1W O 0.5045(3) -0.1565(3) 0.40950(9) 0.0143(5) 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 O3 2.218(3) 8_755 ?
Cd1 O4 2.267(3) . ?
Cd1 O1W 2.279(2) . ?
Cd1 O2 2.279(2) 5_656 ?
Cd1 O2 2.406(2) . ?
Cd1 O1 2.410(2) 4_556 ?
C1 O1 1.255(4) . ?
C1 O2 1.267(5) . ?
C1 C2 1.534(5) . ?
C2 C3 1.523(5) . ?
C2 C4 1.537(5) . ?
C3 O4 1.251(4) . ?
C3 O3 1.274(4) . ?
C4 C5 1.529(5) . ?
C5 C6 1.523(6) . ?
C6 C7 1.510(6) . ?
O1 Cd1 2.410(2) 4_456 ?
O2 Cd1 2.279(2) 5_656 ?
O3 Cd1 2.218(3) 8_765 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Cd1 O4 81.46(9) 8_755 . ?
O3 Cd1 O1W 120.18(9) 8_755 . ?
O4 Cd1 O1W 104.89(9) . . ?
O3 Cd1 O2 122.26(9) 8_755 5_656 ?
O4 Cd1 O2 149.01(8) . 5_656 ?
O1W Cd1 O2 81.29(8) . 5_656 ?
O3 Cd1 O2 155.95(9) 8_755 . ?
O4 Cd1 O2 78.71(8) . . ?
O1W Cd1 O2 78.39(8) . . ?
O2 Cd1 O2 72.79(9) 5_656 . ?
O3 Cd1 O1 84.35(9) 8_755 4_556 ?
O4 Cd1 O1 82.04(9) . 4_556 ?
O1W Cd1 O1 155.01(8) . 4_556 ?
O2 Cd1 O1 81.07(8) 5_656 4_556 ?
O2 Cd1 O1 79.56(8) . 4_556 ?
O1 C1 O2 123.2(3) . . ?
O1 C1 C2 118.4(3) . . ?
O2 C1 C2 118.3(3) . . ?
C3 C2 C1 109.8(3) . . ?
C3 C2 C4 112.8(3) . . ?
C1 C2 C4 108.7(3) . . ?
O4 C3 O3 122.3(3) . . ?
O4 C3 C2 121.0(3) . . ?
O3 C3 C2 116.6(3) . . ?
C5 C4 C2 113.4(3) . . ?
C6 C5 C4 111.7(3) . . ?
C7 C6 C5 114.6(4) . . ?
C1 O1 Cd1 130.4(2) . 4_456 ?
C1 O2 Cd1 119.4(2) . 5_656 ?
C1 O2 Cd1 133.4(2) . . ?
Cd1 O2 Cd1 107.21(9) 5_656 . ?
C3 O3 Cd1 109.5(2) . 8_765 ?
C3 O4 Cd1 121.7(2) . . ?

_refine_diff_density_max         1.057
_refine_diff_density_min         -2.241
_refine_diff_density_rms         0.189

_shelxl_version_number           2013-4




_exptl_crystal_recrystallization_method 'slow evaporation at room temperature'
_exptl_crystal_preparation       ', Luminescent'
####################################################################### 
# 
# 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_Etmal_Cd
_database_code_depnum_ccdc_archive 'CCDC 1545087'
_audit_update_record             
;
2017-04-20 deposited with the CCDC.
2017-06-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C5 H8 Cd O5'
_chemical_formula_weight         260.51

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 -0.7093 1.2919 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.520(2)
_cell_length_b                   9.2650(19)
_cell_length_c                   7.8960(16)
_cell_angle_alpha                90
_cell_angle_beta                 104.74(3)
_cell_angle_gamma                90
_cell_volume                     744.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3686
_cell_measurement_theta_min      3.779
_cell_measurement_theta_max      28.243

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.325
_exptl_crystal_F_000             504
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    3.162
_shelx_estimated_absorpt_T_min   0.253
_shelx_estimated_absorpt_T_max   0.703
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.738
_diffrn_source                   synchrotron
_diffrn_source_type              'ESRF-CRG BM16'
_diffrn_radiation_monochromator  'Si 111'
_diffrn_detector                 'CCD plate'
_diffrn_radiation_detector       'ADSC Q210r CCD (binned mode)'
_diffrn_measurement_device_type  'Single-axis HUBER diffractometer'
_diffrn_measurement_method       'phi scans'
_diffrn_detector_area_resol_mean 9.6
_diffrn_reflns_number            3686
_diffrn_reflns_av_unetI/netI     0.0458
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.779
_diffrn_reflns_theta_max         28.243
_diffrn_reflns_theta_full        26.283
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measured_fraction_theta_full 0.936
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_Laue_measured_fraction_full 0.936
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_point_group_measured_fraction_full 0.936
_reflns_number_total             1553
_reflns_number_gt                1526
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Data were apparently pre-merged, so _diffrn_reflns_number
 etc. will have to be added later.
 
 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       'MxCube (ESRF, 2006)'
_computing_cell_refinement       'HKL2000 (Otwinowski & Minor, 1997)'
_computing_data_reduction        'HKL2000 (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_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)+(0.0716P)²+3.8732P] 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         1553
_refine_ls_number_parameters     108
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0444
_refine_ls_wR_factor_ref         0.1243
_refine_ls_wR_factor_gt          0.1239
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_restrained_S_all      1.103
_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_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
Cd1 Cd 0.88698(3) 0.34153(3) 0.48498(4) 0.0146(2) Uani 1 1 d . . . . .
O1 O 0.8344(4) 0.3907(4) 0.9742(5) 0.0267(8) Uani 1 1 d . . . . .
O3 O 0.9386(4) 0.7740(4) 0.7696(5) 0.0231(8) Uani 1 1 d . . . . .
O1W O 0.7712(3) 0.4909(4) 0.2715(4) 0.0178(7) Uani 1 1 d D . . . .
O2 O 0.7719(5) 0.3423(4) 0.6913(6) 0.0254(9) Uani 1 1 d . . . . .
O4 O 0.9420(3) 0.5748(3) 0.6156(4) 0.0138(6) Uani 1 1 d . . . . .
C1 C 0.7955(5) 0.4293(5) 0.8154(6) 0.0179(9) Uani 1 1 d . . . . .
C2 C 0.7834(6) 0.5931(5) 0.7863(8) 0.0260(11) Uani 1 1 d . . . . .
H2 H 0.7870 0.6400 0.9015 0.031 Uiso 1 1 calc R U . . .
C3 C 0.8967(5) 0.6506(4) 0.7197(6) 0.0143(9) Uani 1 1 d . . . . .
C4 C 0.6565(6) 0.6356(7) 0.6601(10) 0.0363(14) Uani 1 1 d . . . . .
H4A H 0.6501 0.5877 0.5462 0.044 Uiso 1 1 calc R U . . .
H4B H 0.6560 0.7412 0.6411 0.044 Uiso 1 1 calc R U . . .
C5 C 0.5353(7) 0.5931(9) 0.7284(16) 0.064(3) Uani 1 1 d . . . . .
H5A H 0.4546 0.6226 0.6429 0.096 Uiso 1 1 calc R U . . .
H5B H 0.5406 0.6416 0.8403 0.096 Uiso 1 1 calc R U . . .
H5C H 0.5345 0.4883 0.7451 0.096 Uiso 1 1 calc R U . . .
H1WA H 0.823(7) 0.570(6) 0.281(11) 0.05(2) Uiso 1 1 d D . . . .
H1WB H 0.785(10) 0.454(11) 0.173(8) 0.07(3) 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 O1 2.218(4) 4_565 ?
Cd1 O2 2.264(4) . ?
Cd1 O1W 2.279(3) . ?
Cd1 O4 2.279(3) 3_766 ?
Cd1 O3 2.389(4) 2_746 ?
Cd1 O4 2.401(3) . ?
O1 C1 1.268(6) . ?
O1 Cd1 2.218(4) 4_566 ?
O3 C3 1.253(6) . ?
O3 Cd1 2.389(4) 2_756 ?
O2 C1 1.244(6) . ?
O4 C3 1.263(6) . ?
O4 Cd1 2.279(3) 3_766 ?
C1 C2 1.535(6) . ?
C2 C4 1.501(9) . ?
C2 C3 1.517(7) . ?
C4 C5 1.556(11) . ?

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 O2 81.76(13) 4_565 . ?
O1 Cd1 O1W 118.65(14) 4_565 . ?
O2 Cd1 O1W 104.32(15) . . ?
O1 Cd1 O4 121.86(13) 4_565 3_766 ?
O2 Cd1 O4 149.76(13) . 3_766 ?
O1W Cd1 O4 81.74(12) . 3_766 ?
O1 Cd1 O3 84.82(14) 4_565 2_746 ?
O2 Cd1 O3 81.86(16) . 2_746 ?
O1W Cd1 O3 156.17(12) . 2_746 ?
O4 Cd1 O3 81.95(12) 3_766 2_746 ?
O1 Cd1 O4 156.96(12) 4_565 . ?
O2 Cd1 O4 78.64(11) . . ?
O1W Cd1 O4 78.26(12) . . ?
O4 Cd1 O4 73.62(12) 3_766 . ?
O3 Cd1 O4 80.54(12) 2_746 . ?
C1 O1 Cd1 109.0(3) . 4_566 ?
C3 O3 Cd1 129.1(3) . 2_756 ?
C1 O2 Cd1 122.1(3) . . ?
C3 O4 Cd1 120.0(3) . 3_766 ?
C3 O4 Cd1 133.6(3) . . ?
Cd1 O4 Cd1 106.38(12) 3_766 . ?
O2 C1 O1 123.1(5) . . ?
O2 C1 C2 122.0(5) . . ?
O1 C1 C2 114.8(4) . . ?
C4 C2 C3 108.8(5) . . ?
C4 C2 C1 112.6(5) . . ?
C3 C2 C1 110.8(4) . . ?
O3 C3 O4 123.5(5) . . ?
O3 C3 C2 117.1(4) . . ?
O4 C3 C2 119.4(4) . . ?
C2 C4 C5 111.9(7) . . ?

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 O3 0.90(2) 1.91(2) 2.803(5) 171(8) 4_575
O1W H1WB O1 0.90(2) 1.87(2) 2.758(5) 173(10) 1_554

_refine_diff_density_max         1.366
_refine_diff_density_min         -2.761
_refine_diff_density_rms         0.195

_shelxl_version_number           2013-4





####################################################################### 
# 
# 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_Bzmal_Cd
_database_code_depnum_ccdc_archive 'CCDC 1545088'
_audit_update_record             
;
2017-04-20 deposited with the CCDC.
2017-06-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H10 Cd O5'
_chemical_formula_weight         322.58

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   9.39660(10)
_cell_length_b                   7.88530(10)
_cell_length_c                   29.8510(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2211.81(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    10739
_cell_measurement_theta_min      2.5500
_cell_measurement_theta_max      29.9690

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.937
_exptl_crystal_F_000             1264
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.232
_exptl_crystal_size_min          0.125
_exptl_absorpt_coefficient_mu    1.976
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.649
_exptl_absorpt_correction_T_max  0.824
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dualflex, EosS2'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 16.2536
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            21771
_diffrn_reflns_av_unetI/netI     0.0191
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         2.561
_diffrn_reflns_theta_max         30.094
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3090
_reflns_number_gt                2715
_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       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_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)+5.1413P] 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         3090
_refine_ls_number_parameters     153
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0363
_refine_ls_wR_factor_ref         0.0633
_refine_ls_wR_factor_gt          0.0616
_refine_ls_goodness_of_fit_ref   1.393
_refine_ls_restrained_S_all      1.393
_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
C1 C 0.3520(3) 0.2553(4) 0.46181(11) 0.0215(6) Uani 1 1 d . . . . .
C2 C 0.4205(3) 0.3637(4) 0.42560(12) 0.0262(7) Uani 1 1 d . . . . .
H2 H 0.3702 0.4725 0.4248 0.031 Uiso 1 1 calc R U . . .
C3 C 0.5754(3) 0.3996(4) 0.43573(12) 0.0251(7) Uani 1 1 d . . . . .
C4 C 0.4020(4) 0.2791(5) 0.38004(13) 0.0393(9) Uani 1 1 d . . . . .
H4A H 0.4542 0.1730 0.3797 0.047 Uiso 1 1 calc R U . . .
H4B H 0.3022 0.2535 0.3753 0.047 Uiso 1 1 calc R U . . .
C5 C 0.4547(5) 0.3914(6) 0.34236(14) 0.0445(10) Uani 1 1 d . . . . .
C6 C 0.5939(5) 0.3847(8) 0.32830(16) 0.0622(14) Uani 1 1 d . . . . .
H6 H 0.6555 0.3061 0.3411 0.075 Uiso 1 1 calc R U . . .
C7 C 0.6440(7) 0.4933(9) 0.29533(18) 0.083(2) Uani 1 1 d . . . . .
H7 H 0.7384 0.4865 0.2861 0.099 Uiso 1 1 calc R U . . .
C8 C 0.5550(8) 0.6107(9) 0.2762(2) 0.087(2) Uani 1 1 d . . . . .
H8 H 0.5887 0.6840 0.2542 0.104 Uiso 1 1 calc R U . . .
C9 C 0.4153(8) 0.6188(8) 0.28988(19) 0.0765(17) Uani 1 1 d . . . . .
H9 H 0.3541 0.6985 0.2773 0.092 Uiso 1 1 calc R U . . .
C10 C 0.3658(6) 0.5079(6) 0.32241(15) 0.0558(12) Uani 1 1 d . . . . .
H10 H 0.2707 0.5123 0.3309 0.067 Uiso 1 1 calc R U . . .
Cd1 Cd 0.66024(2) 0.02948(3) 0.46495(2) 0.02508(7) Uani 1 1 d . . . . .
O1 O 0.2255(2) 0.2855(3) 0.47189(9) 0.0319(6) Uani 1 1 d . . . . .
O2 O 0.4244(2) 0.1368(3) 0.47939(8) 0.0256(5) Uani 1 1 d . . . . .
O3 O 0.6073(3) 0.5470(3) 0.44820(10) 0.0375(6) Uani 1 1 d . . . . .
O4 O 0.6681(2) 0.2869(3) 0.43152(9) 0.0312(6) Uani 1 1 d . . . . .
O1W O 0.5167(3) -0.1323(3) 0.41845(10) 0.0348(6) Uani 1 1 d D . . . .
H1W H 0.431(4) -0.153(8) 0.4326(19) 0.12(3) Uiso 1 1 d D . . . .
H2W H 0.558(5) -0.237(4) 0.4188(16) 0.066(16) 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
C1 O1 1.249(4) . ?
C1 O2 1.270(4) . ?
C1 C2 1.521(5) . ?
C2 C3 1.513(4) . ?
C2 C4 1.525(5) . ?
C2 H2 0.9800 . ?
C3 O4 1.251(4) . ?
C3 O3 1.256(4) . ?
C4 C5 1.515(6) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.375(6) . ?
C5 C10 1.377(6) . ?
C6 C7 1.387(7) . ?
C6 H6 0.9300 . ?
C7 C8 1.372(9) . ?
C7 H7 0.9300 . ?
C8 C9 1.377(9) . ?
C8 H8 0.9300 . ?
C9 C10 1.387(7) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
Cd1 O3 2.246(2) 8_755 ?
Cd1 O2 2.261(2) 5_656 ?
Cd1 O4 2.263(2) . ?
Cd1 O1W 2.318(3) . ?
Cd1 O2 2.411(2) . ?
Cd1 O1 2.461(3) 4_556 ?
O1 Cd1 2.461(3) 4_456 ?
O2 Cd1 2.261(2) 5_656 ?
O3 Cd1 2.245(2) 8_765 ?
O1W H1W 0.93(2) . ?
O1W H2W 0.915(19) . ?

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 C1 O2 123.4(3) . . ?
O1 C1 C2 117.8(3) . . ?
O2 C1 C2 118.7(3) . . ?
C3 C2 C1 111.7(3) . . ?
C3 C2 C4 111.7(3) . . ?
C1 C2 C4 109.9(3) . . ?
C3 C2 H2 107.8 . . ?
C1 C2 H2 107.8 . . ?
C4 C2 H2 107.8 . . ?
O4 C3 O3 121.4(3) . . ?
O4 C3 C2 121.1(3) . . ?
O3 C3 C2 117.5(3) . . ?
C5 C4 C2 111.7(3) . . ?
C5 C4 H4A 109.3 . . ?
C2 C4 H4A 109.3 . . ?
C5 C4 H4B 109.3 . . ?
C2 C4 H4B 109.3 . . ?
H4A C4 H4B 107.9 . . ?
C6 C5 C10 118.1(5) . . ?
C6 C5 C4 121.0(4) . . ?
C10 C5 C4 120.9(4) . . ?
C5 C6 C7 121.0(5) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 H6 119.5 . . ?
C8 C7 C6 120.3(6) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C7 C8 C9 119.3(6) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 H8 120.4 . . ?
C8 C9 C10 119.9(6) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
C5 C10 C9 121.4(5) . . ?
C5 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
O3 Cd1 O2 122.80(9) 8_755 5_656 ?
O3 Cd1 O4 79.35(9) 8_755 . ?
O2 Cd1 O4 148.82(9) 5_656 . ?
O3 Cd1 O1W 117.80(10) 8_755 . ?
O2 Cd1 O1W 85.20(10) 5_656 . ?
O4 Cd1 O1W 104.38(10) . . ?
O3 Cd1 O2 155.87(8) 8_755 . ?
O2 Cd1 O2 75.44(9) 5_656 . ?
O4 Cd1 O2 78.11(8) . . ?
O1W Cd1 O2 76.43(9) . . ?
O3 Cd1 O1 83.79(9) 8_755 4_556 ?
O2 Cd1 O1 82.45(8) 5_656 4_556 ?
O4 Cd1 O1 78.35(9) . 4_556 ?
O1W Cd1 O1 158.41(9) . 4_556 ?
O2 Cd1 O1 83.35(8) . 4_556 ?
C1 O1 Cd1 122.3(2) . 4_456 ?
C1 O2 Cd1 122.8(2) . 5_656 ?
C1 O2 Cd1 132.6(2) . . ?
Cd1 O2 Cd1 104.56(8) 5_656 . ?
C3 O3 Cd1 104.0(2) . 8_765 ?
C3 O4 Cd1 124.8(2) . . ?
Cd1 O1W H1W 109(4) . . ?
Cd1 O1W H2W 104(3) . . ?
H1W O1W H2W 102(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 143.3(3) . . . . ?
O2 C1 C2 C3 -38.4(4) . . . . ?
O1 C1 C2 C4 -92.2(4) . . . . ?
O2 C1 C2 C4 86.2(4) . . . . ?
C1 C2 C3 O4 73.6(4) . . . . ?
C4 C2 C3 O4 -49.9(4) . . . . ?
C1 C2 C3 O3 -106.9(4) . . . . ?
C4 C2 C3 O3 129.6(4) . . . . ?
C3 C2 C4 C5 -61.5(4) . . . . ?
C1 C2 C4 C5 173.9(3) . . . . ?
C2 C4 C5 C6 89.3(5) . . . . ?
C2 C4 C5 C10 -88.1(5) . . . . ?
C10 C5 C6 C7 0.7(8) . . . . ?
C4 C5 C6 C7 -176.8(5) . . . . ?
C5 C6 C7 C8 0.3(10) . . . . ?
C6 C7 C8 C9 -0.4(10) . . . . ?
C7 C8 C9 C10 -0.6(10) . . . . ?
C6 C5 C10 C9 -1.6(7) . . . . ?
C4 C5 C10 C9 175.8(5) . . . . ?
C8 C9 C10 C5 1.6(9) . . . . ?
O2 C1 O1 Cd1 86.6(4) . . . 4_456 ?
C2 C1 O1 Cd1 -95.1(3) . . . 4_456 ?
O1 C1 O2 Cd1 -3.8(4) . . . 5_656 ?
C2 C1 O2 Cd1 178.0(2) . . . 5_656 ?
O1 C1 O2 Cd1 174.9(2) . . . . ?
C2 C1 O2 Cd1 -3.3(4) . . . . ?
O4 C3 O3 Cd1 -5.6(4) . . . 8_765 ?
C2 C3 O3 Cd1 174.9(2) . . . 8_765 ?
O3 C3 O4 Cd1 125.7(3) . . . . ?
C2 C3 O4 Cd1 -54.8(4) . . . . ?

_refine_diff_density_max         0.995
_refine_diff_density_min         -0.837
_refine_diff_density_rms         0.094

_shelxl_version_number           2013-4




