# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2012


data_global
_journal_name_full               'Dalton Trans.'
_journal_coden_cambridge         0222

_publ_contact_author_name        'Yuan-Gen Yao'
_publ_contact_author_address     
;
State Key Laboratory of Structural chemistry,
Fujian Institute of Research on the Structure of Matter,
Chinese Academy of Sciences,
Fuzhou, Fujian, 350002, China
;
_publ_contact_author_email       yyg@fjirsm.ac.cn
_publ_contact_author_fax         86-591-83714946
_publ_contact_author_phone       86-591-83711523
_publ_author_name                'Yuan-Gen Yao'

#=============================================================================

data_Compound-1
_database_code_depnum_ccdc_archive 'CCDC 891677'
#TrackingRef 'compound1-4.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H18 Cd2.07 Mg0.93 O18'
_chemical_formula_sum            'C18 H18 Cd2.07 Mg0.93 O18'
_chemical_formula_weight         777.36

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 '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
_symmetry_space_group_name_Hall  '-P 2ybc'

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                   16.1626(4)
_cell_length_b                   7.0037(2)
_cell_length_c                   19.4436(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.620(2)
_cell_angle_gamma                90.00
_cell_volume                     2200.85(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4265
_cell_measurement_theta_min      2.4283
_cell_measurement_theta_max      29.1303

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.346
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1640
_exptl_absorpt_coefficient_mu    2.120
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.70059
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   crystalclear

_exptl_special_details           
;
The Distances of SR1 H1WA, SR1 H1WB, SR1 H2WA, SR1 H2WB, SR1 H3WA, SR1 H3WB,SR1 H4WA, SR1 H4WB,
have been restrainted to 3.1 A, the distances of O1W H1WA, O1W H1WB, O2W H2WA, O2W H2WB, O3W H3WA, O3W H3WB,
O4W H4WA, O4W H4WB, O5W H5WA, O5W H5WB, O6W H6WA, O6W H6WB have been restrainted to 0.82 A, the distances of H1WA H1WB,
H2WA H2WB, H3WA H3WB,H4WA H4WB,H5WA H5WB and H6WA H6WB have been restrainted to 1.32 A.
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         none
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            7987
_diffrn_reflns_av_R_equivalents  0.0188
_diffrn_reflns_av_sigmaI/netI    0.0265
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.09
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3873
_reflns_number_gt                3588
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_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 F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0220P)^2^+1.5708P] where P=(Fo^2^+2Fc^2^)/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         3873
_refine_ls_number_parameters     389
_refine_ls_number_restraints     56
_refine_ls_R_factor_all          0.0265
_refine_ls_R_factor_gt           0.0234
_refine_ls_wR_factor_ref         0.0552
_refine_ls_wR_factor_gt          0.0540
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_restrained_S_all      1.116
_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 -0.210378(13) 0.53743(3) -0.295351(11) 0.01506(7) Uani 1 1 d . . .
Cd2 Cd -0.292681(13) 0.51637(3) 0.084308(11) 0.01387(7) Uani 1 1 d . . .
Cd3 Cd 0.25310(5) 0.73227(12) 0.09509(4) 0.0161(3) Uani 0.0667(14) 1 d P . 1
Mg3 Mg 0.25310(5) 0.73227(12) 0.09509(4) 0.0161(3) Uani 0.9333(14) 1 d PD . 2
C1 C -0.09155(17) 0.6458(4) -0.09880(15) 0.0127(6) Uani 1 1 d . . .
C2 C -0.13641(17) 0.7090(4) -0.04311(15) 0.0141(6) Uani 1 1 d . . .
H2A H -0.1939 0.7075 -0.0453 0.017 Uiso 1 1 calc R . .
C3 C -0.09710(17) 0.7743(4) 0.01574(15) 0.0123(6) Uani 1 1 d . . .
C4 C -0.01081(17) 0.7728(4) 0.01876(15) 0.0137(6) Uani 1 1 d . . .
H4A H 0.0163 0.8172 0.0580 0.016 Uiso 1 1 calc R . .
C5 C 0.03489(16) 0.7060(4) -0.03613(14) 0.0107(6) Uani 1 1 d . . .
C6 C -0.00588(17) 0.6438(4) -0.09546(15) 0.0125(6) Uani 1 1 d . . .
H6A H 0.0244 0.6009 -0.1328 0.015 Uiso 1 1 calc R . .
C7 C -0.13493(17) 0.5803(4) -0.16296(15) 0.0140(6) Uani 1 1 d . . .
C8 C -0.14710(18) 0.8329(4) 0.07672(15) 0.0163(7) Uani 1 1 d . . .
C9 C 0.12708(17) 0.6867(4) -0.02912(15) 0.0127(6) Uani 1 1 d . . .
C11 C -0.53560(17) 0.8008(4) -0.16120(14) 0.0123(6) Uani 1 1 d . . .
C12 C -0.48588(17) 0.8473(4) -0.21707(14) 0.0127(6) Uani 1 1 d . . .
H12A H -0.5091 0.9060 -0.2556 0.015 Uiso 1 1 calc R . .
C13 C -0.40207(17) 0.8062(4) -0.21535(15) 0.0130(6) Uani 1 1 d . . .
C14 C -0.36778(17) 0.7188(4) -0.15746(15) 0.0138(6) Uani 1 1 d . . .
H14A H -0.3116 0.6903 -0.1563 0.017 Uiso 1 1 calc R . .
C15 C -0.41620(17) 0.6741(4) -0.10165(15) 0.0135(6) Uani 1 1 d . . .
C16 C -0.49994(17) 0.7167(4) -0.10313(15) 0.0147(6) Uani 1 1 d . . .
H16A H -0.5324 0.6891 -0.0652 0.018 Uiso 1 1 calc R . .
C17 C -0.62721(17) 0.8451(4) -0.16048(15) 0.0131(6) Uani 1 1 d . . .
C18 C -0.34609(17) 0.8518(4) -0.27510(15) 0.0138(6) Uani 1 1 d . . .
C19 C -0.37657(17) 0.5925(4) -0.03819(15) 0.0138(6) Uani 1 1 d . . .
O1 O -0.19699(13) 0.4718(3) -0.15918(11) 0.0188(5) Uani 1 1 d . . .
O2 O -0.10923(12) 0.6414(3) -0.21941(10) 0.0230(5) Uani 1 1 d . . .
O3 O -0.22440(12) 0.8059(3) 0.07738(12) 0.0231(5) Uani 1 1 d . . .
O4 O -0.11034(14) 0.9101(4) 0.12661(11) 0.0289(6) Uani 1 1 d . . .
O5 O 0.15964(12) 0.7423(3) 0.02576(11) 0.0219(5) Uani 1 1 d . . .
O6 O 0.16564(11) 0.6107(3) -0.07830(10) 0.0172(5) Uani 1 1 d . . .
O11 O -0.65741(12) 0.9345(3) -0.21161(11) 0.0190(5) Uani 1 1 d . . .
O12 O -0.66950(12) 0.7948(3) -0.10978(11) 0.0197(5) Uani 1 1 d . . .
O13 O -0.37864(13) 0.9065(3) -0.33013(11) 0.0241(5) Uani 1 1 d . . .
O14 O -0.26899(12) 0.8316(3) -0.26663(11) 0.0195(5) Uani 1 1 d . . .
O15 O -0.31212(13) 0.4921(3) -0.04193(11) 0.0191(5) Uani 1 1 d . . .
O16 O -0.40606(13) 0.6312(4) 0.01900(11) 0.0312(6) Uani 1 1 d . . .
O1W O -0.16194(16) 0.2338(4) -0.29113(12) 0.0340(6) Uani 1 1 d DU . .
H1WA H -0.1266(19) 0.191(5) -0.2648(13) 0.051 Uiso 1 1 d D . .
H1WB H -0.154(2) 0.189(5) -0.3292(8) 0.051 Uiso 1 1 d D . .
O2W O 0.34868(13) 0.7544(4) 0.16410(12) 0.0255(5) Uani 1 1 d DU . .
H2WA H 0.3522(18) 0.697(5) 0.2006(11) 0.038 Uiso 1 1 d D . .
H2WB H 0.3949(10) 0.774(5) 0.1500(15) 0.038 Uiso 1 1 d D . .
O3W O 0.20076(14) 0.9577(4) 0.14730(12) 0.0269(6) Uani 1 1 d DU . .
H3WA H 0.2246(14) 0.985(4) 0.1830(10) 0.040 Uiso 1 1 d D . .
H3WB H 0.1509(6) 0.963(5) 0.1540(16) 0.040 Uiso 1 1 d D . .
O4W O 0.31688(15) 0.9287(4) 0.03218(13) 0.0318(6) Uani 1 1 d DU . .
H4WA H 0.3668(7) 0.921(6) 0.0332(17) 0.048 Uiso 1 1 d D . .
H4WB H 0.3018(19) 0.951(6) -0.0072(9) 0.048 Uiso 1 1 d D . .
O5W O -0.04887(17) 1.0222(4) -0.20726(19) 0.0498(8) Uani 1 1 d DU . .
H5WA H -0.051(2) 0.908(2) -0.218(3) 0.075 Uiso 1 1 d D . .
H5WB H 0.0002(10) 1.047(6) -0.201(3) 0.075 Uiso 1 1 d D . .
O6W O -0.52104(18) 0.8269(6) 0.0833(2) 0.0910(15) Uani 1 1 d DU . .
H6WA H -0.4885(16) 0.848(10) 0.1154(9) 0.136 Uiso 1 1 d D . .
H6WB H -0.494(3) 0.773(9) 0.054(2) 0.136 Uiso 1 1 d D . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cd1 0.01077(12) 0.02197(13) 0.01248(13) -0.00140(9) 0.00238(9) -0.00134(9)
Cd2 0.01027(12) 0.02035(13) 0.01105(12) 0.00203(9) 0.00255(9) 0.00162(9)
Cd3 0.0135(5) 0.0217(5) 0.0132(5) -0.0003(3) -0.0010(3) 0.0006(3)
Mg3 0.0135(5) 0.0217(5) 0.0132(5) -0.0003(3) -0.0010(3) 0.0006(3)
C1 0.0116(14) 0.0137(14) 0.0127(15) 0.0018(12) 0.0007(12) -0.0009(12)
C2 0.0100(14) 0.0160(15) 0.0162(16) 0.0028(13) 0.0012(12) 0.0000(12)
C3 0.0143(14) 0.0110(14) 0.0117(15) 0.0028(12) 0.0046(12) 0.0015(12)
C4 0.0183(15) 0.0131(15) 0.0096(15) 0.0006(12) -0.0009(12) -0.0026(12)
C5 0.0093(14) 0.0124(14) 0.0103(14) 0.0024(12) -0.0002(11) 0.0008(12)
C6 0.0111(14) 0.0165(15) 0.0101(14) 0.0003(12) 0.0046(11) 0.0008(12)
C7 0.0099(14) 0.0195(16) 0.0126(16) -0.0030(13) -0.0014(12) 0.0057(13)
C8 0.0246(17) 0.0120(15) 0.0125(16) 0.0027(13) 0.0078(13) 0.0000(13)
C9 0.0110(14) 0.0111(14) 0.0160(16) 0.0053(13) 0.0002(12) -0.0010(12)
C11 0.0129(14) 0.0128(15) 0.0111(15) -0.0011(12) 0.0007(12) -0.0009(12)
C12 0.0146(14) 0.0137(14) 0.0098(15) 0.0019(12) -0.0015(12) 0.0019(12)
C13 0.0146(14) 0.0135(15) 0.0110(15) -0.0011(12) 0.0029(12) 0.0001(12)
C14 0.0105(14) 0.0170(15) 0.0140(16) 0.0000(13) -0.0003(12) 0.0018(12)
C15 0.0136(14) 0.0137(15) 0.0132(15) 0.0004(12) -0.0009(12) 0.0007(12)
C16 0.0140(14) 0.0181(16) 0.0121(15) 0.0032(13) 0.0038(12) -0.0009(13)
C17 0.0144(14) 0.0111(14) 0.0137(15) -0.0016(12) 0.0011(12) 0.0011(12)
C18 0.0161(15) 0.0116(14) 0.0138(15) 0.0004(12) 0.0054(12) -0.0003(12)
C19 0.0129(14) 0.0157(15) 0.0127(16) 0.0021(13) 0.0020(12) -0.0028(13)
O1 0.0140(11) 0.0253(12) 0.0170(12) -0.0037(10) -0.0006(9) -0.0045(9)
O2 0.0203(11) 0.0380(14) 0.0107(11) 0.0000(10) -0.0003(9) -0.0049(10)
O3 0.0166(11) 0.0220(12) 0.0311(13) -0.0028(10) 0.0142(10) -0.0004(10)
O4 0.0284(13) 0.0450(15) 0.0136(12) -0.0121(11) 0.0062(10) -0.0033(12)
O5 0.0143(11) 0.0293(12) 0.0220(12) -0.0048(10) -0.0073(9) 0.0000(10)
O6 0.0095(10) 0.0264(12) 0.0156(11) 0.0049(10) 0.0024(8) 0.0040(9)
O11 0.0136(11) 0.0262(12) 0.0172(12) 0.0057(10) 0.0003(9) 0.0064(9)
O12 0.0154(10) 0.0226(12) 0.0213(12) 0.0045(10) 0.0097(9) 0.0019(9)
O13 0.0214(12) 0.0375(14) 0.0134(12) 0.0094(11) 0.0063(9) 0.0061(11)
O14 0.0109(10) 0.0252(12) 0.0227(12) -0.0024(10) 0.0071(9) -0.0017(9)
O15 0.0145(11) 0.0257(12) 0.0170(12) 0.0002(10) -0.0010(9) 0.0076(9)
O16 0.0277(13) 0.0551(17) 0.0108(12) 0.0047(11) 0.0023(10) 0.0184(12)
O1W 0.0524(17) 0.0300(14) 0.0195(13) -0.0021(12) 0.0008(12) 0.0132(13)
O2W 0.0168(11) 0.0380(14) 0.0215(13) 0.0063(11) -0.0052(10) -0.0038(11)
O3W 0.0212(12) 0.0337(14) 0.0256(14) -0.0078(11) -0.0038(10) 0.0041(11)
O4W 0.0287(13) 0.0408(15) 0.0259(14) 0.0057(13) 0.0006(11) -0.0080(13)
O5W 0.0259(14) 0.0459(17) 0.078(2) 0.0146(18) 0.0083(15) 0.0013(13)
O6W 0.0465(19) 0.070(2) 0.158(4) -0.063(3) 0.054(2) -0.0173(18)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O4 2.259(2) 4_575 ?
Cd1 O11 2.261(2) 2_444 ?
Cd1 O1W 2.268(2) . ?
Cd1 O2 2.309(2) . ?
Cd1 O14 2.338(2) . ?
Cd2 O6 2.2420(19) 3_565 ?
Cd2 O13 2.245(2) 4_576 ?
Cd2 O3 2.313(2) . ?
Cd2 O12 2.318(2) 3_465 ?
Cd2 O16 2.360(2) . ?
Cd2 O15 2.477(2) . ?
Cd3 O5 2.015(2) . ?
Cd3 O2W 2.041(2) . ?
Cd3 O3W 2.063(2) . ?
Cd3 O1 2.108(2) 3_565 ?
Cd3 O15 2.114(2) 3_565 ?
Cd3 O4W 2.117(3) . ?
C1 C2 1.383(4) . ?
C1 C6 1.385(4) . ?
C1 C7 1.496(4) . ?
C2 C3 1.381(4) . ?
C2 H2A 0.9300 . ?
C3 C4 1.395(4) . ?
C3 C8 1.499(4) . ?
C4 C5 1.386(4) . ?
C4 H4A 0.9300 . ?
C5 C6 1.392(4) . ?
C5 C9 1.501(4) . ?
C6 H6A 0.9300 . ?
C7 O2 1.253(3) . ?
C7 O1 1.261(4) . ?
C8 O4 1.255(4) . ?
C8 O3 1.264(3) . ?
C9 O5 1.247(4) . ?
C9 O6 1.265(3) . ?
C11 C16 1.393(4) . ?
C11 C12 1.397(4) . ?
C11 C17 1.513(4) . ?
C12 C13 1.385(4) . ?
C12 H12A 0.9300 . ?
C13 C14 1.391(4) . ?
C13 C18 1.514(4) . ?
C14 C15 1.381(4) . ?
C14 H14A 0.9300 . ?
C15 C16 1.386(4) . ?
C15 C19 1.497(4) . ?
C16 H16A 0.9300 . ?
C17 O12 1.256(3) . ?
C17 O11 1.268(3) . ?
C18 O13 1.248(4) . ?
C18 O14 1.263(3) . ?
C19 O16 1.245(4) . ?
C19 O15 1.259(3) . ?
O1 Mg3 2.108(2) 3_565 ?
O1 Cd3 2.108(2) 3_565 ?
O4 Cd1 2.259(2) 4_576 ?
O6 Cd2 2.2420(19) 3_565 ?
O11 Cd1 2.261(2) 2_454 ?
O12 Cd2 2.318(2) 3_465 ?
O13 Cd2 2.245(2) 4_575 ?
O15 Mg3 2.114(2) 3_565 ?
O15 Cd3 2.114(2) 3_565 ?
O1W H1WA 0.820(10) . ?
O1W H1WB 0.814(10) . ?
O2W H2WA 0.818(10) . ?
O2W H2WB 0.810(10) . ?
O3W H3WA 0.813(9) . ?
O3W H3WB 0.818(10) . ?
O4W H4WA 0.809(10) . ?
O4W H4WB 0.815(10) . ?
O5W H5WA 0.825(10) . ?
O5W H5WB 0.821(10) . ?
O6W H6WA 0.827(10) . ?
O6W H6WB 0.823(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Cd1 O11 140.89(8) 4_575 2_444 ?
O4 Cd1 O1W 85.85(9) 4_575 . ?
O11 Cd1 O1W 91.44(9) 2_444 . ?
O4 Cd1 O2 82.60(8) 4_575 . ?
O11 Cd1 O2 136.51(7) 2_444 . ?
O1W Cd1 O2 91.77(9) . . ?
O4 Cd1 O14 108.17(8) 4_575 . ?
O11 Cd1 O14 83.16(7) 2_444 . ?
O1W Cd1 O14 163.46(8) . . ?
O2 Cd1 O14 81.67(8) . . ?
O6 Cd2 O13 135.12(8) 3_565 4_576 ?
O6 Cd2 O3 84.68(7) 3_565 . ?
O13 Cd2 O3 97.57(8) 4_576 . ?
O6 Cd2 O12 83.21(7) 3_565 3_465 ?
O13 Cd2 O12 84.32(8) 4_576 3_465 ?
O3 Cd2 O12 164.47(8) . 3_465 ?
O6 Cd2 O16 144.46(7) 3_565 . ?
O13 Cd2 O16 80.41(8) 4_576 . ?
O3 Cd2 O16 92.18(8) . . ?
O12 Cd2 O16 103.32(8) 3_465 . ?
O6 Cd2 O15 91.58(7) 3_565 . ?
O13 Cd2 O15 132.68(7) 4_576 . ?
O3 Cd2 O15 93.31(8) . . ?
O12 Cd2 O15 96.69(7) 3_465 . ?
O16 Cd2 O15 53.18(7) . . ?
O5 Cd3 O2W 173.61(11) . . ?
O5 Cd3 O3W 89.67(9) . . ?
O2W Cd3 O3W 85.98(10) . . ?
O5 Cd3 O1 95.44(9) . 3_565 ?
O2W Cd3 O1 89.44(9) . 3_565 ?
O3W Cd3 O1 92.68(10) . 3_565 ?
O5 Cd3 O15 92.16(9) . 3_565 ?
O2W Cd3 O15 92.03(9) . 3_565 ?
O3W Cd3 O15 177.32(10) . 3_565 ?
O1 Cd3 O15 89.09(9) 3_565 3_565 ?
O5 Cd3 O4W 87.53(10) . . ?
O2W Cd3 O4W 87.75(10) . . ?
O3W Cd3 O4W 89.53(11) . . ?
O1 Cd3 O4W 176.30(10) 3_565 . ?
O15 Cd3 O4W 88.60(10) 3_565 . ?
C2 C1 C6 119.9(3) . . ?
C2 C1 C7 120.4(2) . . ?
C6 C1 C7 119.7(3) . . ?
C3 C2 C1 121.0(3) . . ?
C3 C2 H2A 119.5 . . ?
C1 C2 H2A 119.5 . . ?
C2 C3 C4 118.9(3) . . ?
C2 C3 C8 119.9(2) . . ?
C4 C3 C8 121.0(3) . . ?
C5 C4 C3 120.7(3) . . ?
C5 C4 H4A 119.6 . . ?
C3 C4 H4A 119.6 . . ?
C4 C5 C6 119.5(2) . . ?
C4 C5 C9 119.8(2) . . ?
C6 C5 C9 120.5(3) . . ?
C1 C6 C5 120.0(3) . . ?
C1 C6 H6A 120.0 . . ?
C5 C6 H6A 120.0 . . ?
O2 C7 O1 121.9(3) . . ?
O2 C7 C1 118.0(3) . . ?
O1 C7 C1 120.1(3) . . ?
O4 C8 O3 121.1(3) . . ?
O4 C8 C3 118.3(3) . . ?
O3 C8 C3 120.6(3) . . ?
O5 C9 O6 124.9(3) . . ?
O5 C9 C5 117.3(3) . . ?
O6 C9 C5 117.8(2) . . ?
C16 C11 C12 119.5(3) . . ?
C16 C11 C17 118.4(3) . . ?
C12 C11 C17 122.1(2) . . ?
C13 C12 C11 120.2(3) . . ?
C13 C12 H12A 119.9 . . ?
C11 C12 H12A 119.9 . . ?
C12 C13 C14 119.5(3) . . ?
C12 C13 C18 122.0(3) . . ?
C14 C13 C18 118.5(2) . . ?
C15 C14 C13 120.8(3) . . ?
C15 C14 H14A 119.6 . . ?
C13 C14 H14A 119.6 . . ?
C14 C15 C16 119.8(3) . . ?
C14 C15 C19 119.5(2) . . ?
C16 C15 C19 120.6(3) . . ?
C15 C16 C11 120.2(3) . . ?
C15 C16 H16A 119.9 . . ?
C11 C16 H16A 119.9 . . ?
O12 C17 O11 123.1(3) . . ?
O12 C17 C11 119.4(2) . . ?
O11 C17 C11 117.5(3) . . ?
O13 C18 O14 123.5(3) . . ?
O13 C18 C13 118.2(3) . . ?
O14 C18 C13 118.2(3) . . ?
O16 C19 O15 119.9(3) . . ?
O16 C19 C15 119.2(3) . . ?
O15 C19 C15 120.8(3) . . ?
C7 O1 Mg3 142.2(2) . 3_565 ?
C7 O1 Cd3 142.2(2) . 3_565 ?
Mg3 O1 Cd3 0.00(5) 3_565 3_565 ?
C7 O2 Cd1 102.32(17) . . ?
C8 O3 Cd2 127.15(19) . . ?
C8 O4 Cd1 104.66(19) . 4_576 ?
C9 O5 Cd3 150.2(2) . . ?
C9 O6 Cd2 131.73(18) . 3_565 ?
C17 O11 Cd1 117.81(18) . 2_454 ?
C17 O12 Cd2 125.36(19) . 3_465 ?
C18 O13 Cd2 116.80(19) . 4_575 ?
C18 O14 Cd1 117.96(18) . . ?
C19 O15 Mg3 145.2(2) . 3_565 ?
C19 O15 Cd3 145.2(2) . 3_565 ?
Mg3 O15 Cd3 0.00(5) 3_565 3_565 ?
C19 O15 Cd2 90.04(17) . . ?
Mg3 O15 Cd2 118.84(9) 3_565 . ?
Cd3 O15 Cd2 118.84(9) 3_565 . ?
C19 O16 Cd2 95.95(18) . . ?
Cd1 O1W H1WA 127(3) . . ?
Cd1 O1W H1WB 112(3) . . ?
H1WA O1W H1WB 108.4(17) . . ?
Cd3 O2W H2WA 125(2) . . ?
Cd3 O2W H2WB 119(2) . . ?
H2WA O2W H2WB 108.7(17) . . ?
Cd3 O3W H3WA 114.1(11) . . ?
Cd3 O3W H3WB 122(2) . . ?
H3WA O3W H3WB 108.1(16) . . ?
Cd3 O4W H4WA 116(3) . . ?
Cd3 O4W H4WB 121(3) . . ?
H4WA O4W H4WB 108.9(17) . . ?
H5WA O5W H5WB 106.2(17) . . ?
H6WA O6W H6WB 105.7(17) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.651
_refine_diff_density_min         -0.608
_refine_diff_density_rms         0.089

#=========================END

data_compound-2
_database_code_depnum_ccdc_archive 'CCDC 891678'
#TrackingRef 'compound1-4.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H18 Ca Cd2 O18'
_chemical_formula_sum            'C18 H18 Ca Cd2 O18'
_chemical_formula_weight         787.20

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'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pna2(1)
_symmetry_space_group_name_H     'P 2c -2n'

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'

_cell_length_a                   14.0548(6)
_cell_length_b                   9.5692(3)
_cell_length_c                   16.9622(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2281.30(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2212
_cell_measurement_theta_min      2.3966
_cell_measurement_theta_max      29.0675

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.292
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1544
_exptl_absorpt_coefficient_mu    2.184
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.93745
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   crystalclear

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         none
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            4954
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0422
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.40
_diffrn_reflns_theta_max         25.00
_reflns_number_total             2768
_reflns_number_gt                2638
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_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          
;
The distances of O1W H1WA, O1W H1WB, O2W H2WA, O2W H2WB, O3W H3WA, O3W H3WB,
O4W H4WA, O4W H4WB, O5W H5WA, O5W H5WB, O6W H6WA, O6W H6WB have been restrainted to 0.82 A,
and the distances of H1WA H1WB, H2WA H2WB, H3WA H3WB, H4WA H4WB, H5WA H5WB, H6WA H6WB have been restrainted to 1.32 A.
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0281P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/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   -0.07(3)
_refine_ls_number_reflns         2768
_refine_ls_number_parameters     388
_refine_ls_number_restraints     56
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0271
_refine_ls_wR_factor_ref         0.0611
_refine_ls_wR_factor_gt          0.0595
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.045
_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 1.94227(3) 0.80070(5) 0.52006(2) 0.01721(12) Uani 1 1 d . . .
Cd2 Cd 1.81510(3) 0.26490(4) 0.88336(3) 0.01919(13) Uani 1 1 d . . .
Ca1 Ca 2.04079(9) 0.85230(14) 1.13960(8) 0.0142(3) Uani 1 1 d . . .
C1 C 1.7108(5) -0.2521(6) 0.5468(4) 0.0165(15) Uani 1 1 d . . .
C2 C 1.7270(5) -0.2480(6) 0.6343(4) 0.0138(14) Uani 1 1 d . . .
C3 C 1.7519(4) -0.1212(6) 0.6683(4) 0.0157(14) Uani 1 1 d . . .
H3A H 1.7559 -0.0410 0.6375 0.019 Uiso 1 1 calc R . .
C4 C 1.7707(4) -0.1148(6) 0.7489(4) 0.0157(14) Uani 1 1 d . . .
C5 C 1.8000(4) 0.0238(6) 0.7852(4) 0.0153(14) Uani 1 1 d . . .
C6 C 1.7677(4) -0.2347(6) 0.7941(4) 0.0146(13) Uani 1 1 d . . .
H6A H 1.7789 -0.2302 0.8481 0.017 Uiso 1 1 calc R . .
C7 C 1.7480(4) -0.3620(6) 0.7586(4) 0.0163(14) Uani 1 1 d . . .
C8 C 1.7589(4) -0.4949(7) 0.8057(4) 0.0177(14) Uani 1 1 d . . .
C9 C 1.7246(4) -0.3682(6) 0.6796(4) 0.0158(14) Uani 1 1 d . . .
H9A H 1.7074 -0.4530 0.6568 0.019 Uiso 1 1 calc R . .
C10 C 2.0076(4) 0.4310(6) 0.8961(4) 0.0161(14) Uani 1 1 d . . .
C11 C 2.0157(4) 0.5767(6) 0.8658(4) 0.0160(14) Uani 1 1 d . . .
C12 C 1.9984(4) 0.6053(6) 0.7866(4) 0.0163(14) Uani 1 1 d . . .
H12A H 1.9848 0.5325 0.7520 0.020 Uiso 1 1 calc R . .
C13 C 2.0011(4) 0.7410(6) 0.7590(4) 0.0117(13) Uani 1 1 d . . .
C14 C 1.9798(4) 0.7714(6) 0.6734(4) 0.0123(13) Uani 1 1 d . . .
C15 C 2.0213(4) 0.8495(6) 0.8099(4) 0.0147(14) Uani 1 1 d . . .
H15A H 2.0215 0.9412 0.7917 0.018 Uiso 1 1 calc R . .
C16 C 2.0414(4) 0.8213(6) 0.8886(4) 0.0149(14) Uani 1 1 d . . .
C17 C 2.0607(4) 0.9384(7) 0.9445(4) 0.0180(15) Uani 1 1 d . . .
C18 C 2.0390(4) 0.6854(6) 0.9161(4) 0.0165(14) Uani 1 1 d . . .
H18A H 2.0530 0.6668 0.9687 0.020 Uiso 1 1 calc R . .
O1 O 1.7759(3) -0.2075(5) 0.5022(2) 0.0189(10) Uani 1 1 d . . .
O2 O 1.6329(3) -0.2984(5) 0.5181(3) 0.0243(10) Uani 1 1 d . . .
O3 O 1.8511(3) 0.1041(4) 0.7479(3) 0.0227(11) Uani 1 1 d . . .
O4 O 1.7707(3) 0.0495(5) 0.8541(3) 0.0286(11) Uani 1 1 d . . .
O5 O 1.7828(3) -0.4882(4) 0.8771(3) 0.0278(10) Uani 1 1 d . . .
O6 O 1.7470(3) -0.6104(5) 0.7733(3) 0.0232(11) Uani 1 1 d . . .
O7 O 1.9619(3) 0.3420(4) 0.8570(3) 0.0218(11) Uani 1 1 d . . .
O8 O 2.0469(3) 0.4065(5) 0.9613(3) 0.0274(11) Uani 1 1 d . . .
O9 O 1.9609(3) 0.6682(5) 0.6297(3) 0.0203(10) Uani 1 1 d . . .
O10 O 1.9778(3) 0.8942(4) 0.6492(3) 0.0161(10) Uani 1 1 d . . .
O11 O 2.0380(3) 1.0597(4) 0.9217(3) 0.0266(11) Uani 1 1 d . . .
O12 O 2.0950(3) 0.9140(4) 1.0115(3) 0.0205(10) Uani 1 1 d . . .
O1W O 1.8984(3) 0.8956(5) 1.0669(3) 0.0312(12) Uani 1 1 d DU . .
H1WA H 1.888(5) 0.839(5) 1.032(3) 0.047 Uiso 1 1 d D . .
H1WB H 1.875(5) 0.970(3) 1.053(4) 0.047 Uiso 1 1 d D . .
O2W O 1.9795(4) 0.6190(5) 1.1060(3) 0.0350(13) Uani 1 1 d DU . .
H2WA H 2.000(5) 0.539(3) 1.105(4) 0.053 Uiso 1 1 d D . .
H2WB H 1.932(4) 0.620(7) 1.077(4) 0.053 Uiso 1 1 d D . .
O3W O 1.9409(3) 0.8158(6) 1.2472(3) 0.0292(13) Uani 1 1 d DU . .
H3WA H 1.959(5) 0.799(8) 1.2924(16) 0.044 Uiso 1 1 d D . .
H3WB H 1.895(4) 0.868(7) 1.251(4) 0.044 Uiso 1 1 d D . .
O4W O 2.1784(4) 0.7114(6) 1.1276(3) 0.0412(15) Uani 1 1 d DU . .
H4WA H 2.198(6) 0.655(7) 1.095(3) 0.062 Uiso 1 1 d D . .
H4WB H 2.197(6) 0.684(8) 1.171(2) 0.062 Uiso 1 1 d D . .
O5W O 2.2104(4) 0.5350(6) 1.0061(3) 0.0398(14) Uani 1 1 d DU . .
H5WA H 2.158(2) 0.499(8) 0.996(4) 0.060 Uiso 1 1 d D . .
H5WB H 2.242(4) 0.526(9) 0.965(2) 0.060 Uiso 1 1 d D . .
O6W O 2.3111(3) 0.8489(6) 1.0161(4) 0.0437(14) Uani 1 1 d DU . .
H6WA H 2.262(3) 0.870(9) 1.039(4) 0.065 Uiso 1 1 d D . .
H6WB H 2.314(5) 0.897(8) 0.976(3) 0.065 Uiso 1 1 d D . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cd1 0.0306(2) 0.0107(2) 0.0103(2) 0.0007(2) -0.0014(2) -0.0019(2)
Cd2 0.0294(2) 0.0125(2) 0.0156(3) 0.0001(2) -0.0010(3) -0.0040(2)
Ca1 0.0186(6) 0.0116(6) 0.0124(7) 0.0005(5) -0.0002(6) 0.0007(5)
C1 0.028(4) 0.010(3) 0.011(3) -0.003(2) 0.002(3) 0.009(3)
C2 0.017(3) 0.013(3) 0.012(4) 0.000(3) -0.001(3) 0.000(2)
C3 0.017(3) 0.012(3) 0.018(4) 0.007(3) 0.002(3) 0.001(2)
C4 0.015(3) 0.013(3) 0.019(4) -0.003(3) 0.003(3) 0.000(2)
C5 0.014(3) 0.013(3) 0.019(4) 0.000(3) -0.004(3) 0.003(2)
C6 0.017(3) 0.016(3) 0.010(3) 0.000(3) 0.001(3) -0.004(2)
C7 0.016(3) 0.013(3) 0.019(4) 0.003(3) 0.002(3) -0.001(3)
C8 0.014(3) 0.017(3) 0.022(4) 0.003(3) 0.006(3) -0.002(2)
C9 0.022(3) 0.012(3) 0.014(4) -0.001(3) 0.001(3) 0.001(3)
C10 0.024(3) 0.007(3) 0.018(4) -0.003(3) 0.004(3) -0.002(2)
C11 0.020(3) 0.016(3) 0.012(4) 0.001(3) 0.000(3) 0.000(3)
C12 0.024(3) 0.011(3) 0.014(4) -0.001(3) -0.005(3) -0.006(3)
C13 0.016(3) 0.013(3) 0.006(3) 0.000(2) 0.002(3) 0.004(2)
C14 0.013(3) 0.014(3) 0.010(3) 0.000(3) -0.002(3) 0.002(2)
C15 0.014(3) 0.012(3) 0.017(4) 0.002(3) -0.002(3) 0.008(2)
C16 0.019(3) 0.008(3) 0.017(4) -0.002(3) -0.002(3) 0.000(2)
C17 0.021(3) 0.016(3) 0.017(4) -0.004(3) 0.004(3) -0.004(2)
C18 0.020(3) 0.009(3) 0.020(4) 0.003(3) -0.002(3) -0.001(2)
O1 0.024(2) 0.020(2) 0.013(3) 0.0032(19) -0.001(2) -0.0050(19)
O2 0.021(2) 0.031(3) 0.021(2) -0.002(2) -0.003(3) -0.003(2)
O3 0.027(2) 0.015(2) 0.026(3) 0.002(2) 0.008(2) -0.006(2)
O4 0.050(3) 0.020(2) 0.016(3) -0.005(2) 0.004(2) -0.012(2)
O5 0.049(3) 0.017(2) 0.018(3) -0.001(2) -0.001(3) -0.002(2)
O6 0.030(2) 0.011(2) 0.029(3) 0.002(2) -0.005(2) -0.0032(19)
O7 0.026(2) 0.014(2) 0.025(3) -0.003(2) 0.002(2) -0.0037(19)
O8 0.052(3) 0.012(2) 0.019(3) 0.007(2) -0.013(2) -0.004(2)
O9 0.035(2) 0.011(2) 0.014(2) -0.001(2) 0.001(2) -0.001(2)
O10 0.026(2) 0.009(2) 0.013(2) 0.0032(18) -0.004(2) 0.0032(18)
O11 0.048(3) 0.009(2) 0.023(3) -0.003(2) -0.006(2) 0.004(2)
O12 0.029(2) 0.023(2) 0.010(2) -0.001(2) -0.002(2) -0.0069(19)
O1W 0.026(3) 0.027(3) 0.040(3) 0.001(2) -0.009(2) 0.004(2)
O2W 0.046(3) 0.018(3) 0.041(3) -0.005(2) -0.007(3) 0.001(2)
O3W 0.027(3) 0.040(3) 0.020(3) 0.007(3) 0.003(2) 0.010(2)
O4W 0.047(4) 0.054(4) 0.023(3) -0.009(3) -0.005(3) 0.032(3)
O5W 0.040(3) 0.038(3) 0.041(4) -0.011(3) 0.001(3) 0.004(3)
O6W 0.038(3) 0.048(4) 0.044(4) 0.020(3) 0.005(3) 0.009(2)

_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 O11 2.155(4) 2_974 ?
Cd1 O8 2.224(4) 2_964 ?
Cd1 O9 2.266(4) . ?
Cd1 O1 2.359(4) 1_565 ?
Cd1 O10 2.418(4) . ?
Cd1 C14 2.669(6) . ?
Cd1 Ca1 3.8979(14) 2_974 ?
Cd2 O4 2.210(4) . ?
Cd2 O7 2.237(4) . ?
Cd2 O1 2.402(4) 4_855 ?
Cd2 O5 2.408(4) 1_565 ?
Cd2 O6 2.414(5) 1_565 ?
Cd2 O2 2.474(5) 4_855 ?
Ca1 O3W 2.328(5) . ?
Ca1 O4W 2.367(5) . ?
Ca1 O12 2.377(5) . ?
Ca1 O1W 2.387(5) . ?
Ca1 O3 2.420(5) 2_965 ?
Ca1 O10 2.445(4) 2_975 ?
Ca1 O2W 2.460(5) . ?
Ca1 Cd1 3.8979(14) 2_975 ?
Ca1 H4WB 2.78(6) . ?
C1 O1 1.261(8) . ?
C1 O2 1.277(8) . ?
C1 C2 1.503(9) . ?
C2 C3 1.389(9) . ?
C2 C9 1.383(9) . ?
C3 C4 1.394(8) . ?
C3 H3A 0.9300 . ?
C4 C6 1.380(9) . ?
C4 C5 1.518(8) . ?
C5 O3 1.228(7) . ?
C5 O4 1.263(7) . ?
C6 C7 1.386(8) . ?
C6 H6A 0.9300 . ?
C7 C9 1.383(8) . ?
C7 C8 1.510(9) . ?
C8 O6 1.246(8) . ?
C8 O5 1.258(8) . ?
C9 H9A 0.9300 . ?
C10 O7 1.256(7) . ?
C10 O8 1.259(8) . ?
C10 C11 1.490(8) . ?
C11 C18 1.384(9) . ?
C11 C12 1.393(8) . ?
C12 C13 1.381(8) . ?
C12 H12A 0.9300 . ?
C13 C15 1.380(8) . ?
C13 C14 1.510(8) . ?
C14 O10 1.246(7) . ?
C14 O9 1.263(7) . ?
C15 C16 1.391(9) . ?
C15 H15A 0.9300 . ?
C16 C18 1.383(8) . ?
C16 C17 1.493(9) . ?
C17 O12 1.256(8) . ?
C17 O11 1.264(8) . ?
C18 H18A 0.9300 . ?
O1 Cd1 2.359(4) 1_545 ?
O1 Cd2 2.402(4) 4_844 ?
O2 Cd2 2.474(5) 4_844 ?
O3 Ca1 2.420(5) 2_964 ?
O5 Cd2 2.408(4) 1_545 ?
O6 Cd2 2.414(5) 1_545 ?
O8 Cd1 2.224(4) 2_965 ?
O10 Ca1 2.445(4) 2_974 ?
O11 Cd1 2.155(4) 2_975 ?
O1W H1WA 0.818(11) . ?
O1W H1WB 0.817(11) . ?
O2W H2WA 0.823(11) . ?
O2W H2WB 0.821(11) . ?
O3W H3WA 0.823(11) . ?
O3W H3WB 0.823(11) . ?
O4W H4WA 0.819(11) . ?
O4W H4WB 0.827(10) . ?
O5W H5WA 0.829(11) . ?
O5W H5WB 0.828(11) . ?
O6W H6WA 0.816(11) . ?
O6W H6WB 0.817(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
O11 Cd1 O8 101.38(17) 2_974 2_964 ?
O11 Cd1 O9 165.32(17) 2_974 . ?
O8 Cd1 O9 82.01(17) 2_964 . ?
O11 Cd1 O1 92.80(17) 2_974 1_565 ?
O8 Cd1 O1 88.89(16) 2_964 1_565 ?
O9 Cd1 O1 101.58(15) . 1_565 ?
O11 Cd1 O10 116.43(16) 2_974 . ?
O8 Cd1 O10 136.18(16) 2_964 . ?
O9 Cd1 O10 55.93(15) . . ?
O1 Cd1 O10 109.45(14) 1_565 . ?
O11 Cd1 C14 142.58(18) 2_974 . ?
O8 Cd1 C14 109.23(18) 2_964 . ?
O9 Cd1 C14 28.17(17) . . ?
O1 Cd1 C14 108.48(16) 1_565 . ?
O10 Cd1 C14 27.78(16) . . ?
O11 Cd1 Ca1 82.34(12) 2_974 2_974 ?
O8 Cd1 Ca1 171.20(13) 2_964 2_974 ?
O9 Cd1 Ca1 92.44(12) . 2_974 ?
O1 Cd1 Ca1 98.95(11) 1_565 2_974 ?
O10 Cd1 Ca1 36.96(10) . 2_974 ?
C14 Cd1 Ca1 64.55(13) . 2_974 ?
O4 Cd2 O7 121.52(17) . . ?
O4 Cd2 O1 98.11(16) . 4_855 ?
O7 Cd2 O1 128.53(16) . 4_855 ?
O4 Cd2 O5 148.42(17) . 1_565 ?
O7 Cd2 O5 80.88(16) . 1_565 ?
O1 Cd2 O5 80.16(16) 4_855 1_565 ?
O4 Cd2 O6 100.08(16) . 1_565 ?
O7 Cd2 O6 92.75(16) . 1_565 ?
O1 Cd2 O6 112.59(15) 4_855 1_565 ?
O5 Cd2 O6 53.58(16) 1_565 1_565 ?
O4 Cd2 O2 93.59(16) . 4_855 ?
O7 Cd2 O2 89.62(15) . 4_855 ?
O1 Cd2 O2 53.76(14) 4_855 4_855 ?
O5 Cd2 O2 109.68(16) 1_565 4_855 ?
O6 Cd2 O2 162.28(15) 1_565 4_855 ?
O3W Ca1 O4W 118.3(2) . . ?
O3W Ca1 O12 161.22(17) . . ?
O4W Ca1 O12 78.51(18) . . ?
O3W Ca1 O1W 85.72(19) . . ?
O4W Ca1 O1W 137.7(2) . . ?
O12 Ca1 O1W 75.72(17) . . ?
O3W Ca1 O3 79.02(18) . 2_965 ?
O4W Ca1 O3 69.54(18) . 2_965 ?
O12 Ca1 O3 116.74(16) . 2_965 ?
O1W Ca1 O3 152.69(17) . 2_965 ?
O3W Ca1 O10 91.86(19) . 2_975 ?
O4W Ca1 O10 131.2(2) . 2_975 ?
O12 Ca1 O10 81.29(15) . 2_975 ?
O1W Ca1 O10 76.84(17) . 2_975 ?
O3 Ca1 O10 81.13(15) 2_965 2_975 ?
O3W Ca1 O2W 80.5(2) . . ?
O4W Ca1 O2W 75.5(2) . . ?
O12 Ca1 O2W 97.22(18) . . ?
O1W Ca1 O2W 75.19(18) . . ?
O3 Ca1 O2W 123.51(17) 2_965 . ?
O10 Ca1 O2W 151.44(18) 2_975 . ?
O3W Ca1 Cd1 124.90(15) . 2_975 ?
O4W Ca1 Cd1 112.99(17) . 2_975 ?
O12 Ca1 Cd1 45.04(10) . 2_975 ?
O1W Ca1 Cd1 68.57(13) . 2_975 ?
O3 Ca1 Cd1 102.10(11) 2_965 2_975 ?
O10 Ca1 Cd1 36.48(10) 2_975 2_975 ?
O2W Ca1 Cd1 132.37(14) . 2_975 ?
O3W Ca1 H4WB 103.9(13) . . ?
O4W Ca1 H4WB 16.1(10) . . ?
O12 Ca1 H4WB 93.8(12) . . ?
O1W Ca1 H4WB 149.8(15) . . ?
O3 Ca1 H4WB 57.0(13) 2_965 . ?
O10 Ca1 H4WB 130.2(19) 2_975 . ?
O2W Ca1 H4WB 78.3(18) . . ?
Cd1 Ca1 H4WB 123.0(18) 2_975 . ?
O1 C1 O2 120.7(6) . . ?
O1 C1 C2 118.2(6) . . ?
O2 C1 C2 121.1(6) . . ?
C3 C2 C9 120.2(6) . . ?
C3 C2 C1 118.1(6) . . ?
C9 C2 C1 121.5(6) . . ?
C2 C3 C4 119.6(6) . . ?
C2 C3 H3A 120.2 . . ?
C4 C3 H3A 120.2 . . ?
C6 C4 C3 120.1(6) . . ?
C6 C4 C5 120.7(6) . . ?
C3 C4 C5 119.1(6) . . ?
O3 C5 O4 123.0(6) . . ?
O3 C5 C4 119.8(6) . . ?
O4 C5 C4 117.2(5) . . ?
C4 C6 C7 119.7(6) . . ?
C4 C6 H6A 120.1 . . ?
C7 C6 H6A 120.1 . . ?
C6 C7 C9 120.4(6) . . ?
C6 C7 C8 119.4(6) . . ?
C9 C7 C8 120.1(6) . . ?
O6 C8 O5 120.4(6) . . ?
O6 C8 C7 120.0(6) . . ?
O5 C8 C7 119.5(6) . . ?
C7 C9 C2 119.8(6) . . ?
C7 C9 H9A 120.1 . . ?
C2 C9 H9A 120.1 . . ?
O7 C10 O8 124.2(6) . . ?
O7 C10 C11 119.4(6) . . ?
O8 C10 C11 116.3(5) . . ?
C18 C11 C12 119.3(6) . . ?
C18 C11 C10 120.5(6) . . ?
C12 C11 C10 120.2(6) . . ?
C13 C12 C11 120.4(6) . . ?
C13 C12 H12A 119.8 . . ?
C11 C12 H12A 119.8 . . ?
C15 C13 C12 120.1(6) . . ?
C15 C13 C14 119.8(5) . . ?
C12 C13 C14 120.1(5) . . ?
O10 C14 O9 122.6(6) . . ?
O10 C14 C13 120.3(5) . . ?
O9 C14 C13 117.1(5) . . ?
O10 C14 Cd1 64.8(3) . . ?
O9 C14 Cd1 57.9(3) . . ?
C13 C14 Cd1 174.9(4) . . ?
C13 C15 C16 119.8(6) . . ?
C13 C15 H15A 120.1 . . ?
C16 C15 H15A 120.1 . . ?
C18 C16 C15 120.1(6) . . ?
C18 C16 C17 119.8(6) . . ?
C15 C16 C17 120.1(6) . . ?
O12 C17 O11 123.0(6) . . ?
O12 C17 C16 120.3(6) . . ?
O11 C17 C16 116.7(6) . . ?
C16 C18 C11 120.3(6) . . ?
C16 C18 H18A 119.8 . . ?
C11 C18 H18A 119.8 . . ?
C1 O1 Cd1 130.8(4) . 1_545 ?
C1 O1 Cd2 94.6(4) . 4_844 ?
Cd1 O1 Cd2 129.69(18) 1_545 4_844 ?
C1 O2 Cd2 90.8(4) . 4_844 ?
C5 O3 Ca1 150.0(4) . 2_964 ?
C5 O4 Cd2 107.3(4) . . ?
C8 O5 Cd2 92.5(4) . 1_545 ?
C8 O6 Cd2 92.5(4) . 1_545 ?
C10 O7 Cd2 126.0(4) . . ?
C10 O8 Cd1 126.1(4) . 2_965 ?
C14 O9 Cd1 93.9(4) . . ?
C14 O10 Cd1 87.4(4) . . ?
C14 O10 Ca1 163.8(4) . 2_974 ?
Cd1 O10 Ca1 106.57(16) . 2_974 ?
C17 O11 Cd1 107.5(4) . 2_975 ?
C17 O12 Ca1 138.6(4) . . ?
Ca1 O1W H1WA 114(5) . . ?
Ca1 O1W H1WB 129(5) . . ?
H1WA O1W H1WB 107.7(19) . . ?
Ca1 O2W H2WA 137(5) . . ?
Ca1 O2W H2WB 114(5) . . ?
H2WA O2W H2WB 106.6(19) . . ?
Ca1 O3W H3WA 125(5) . . ?
Ca1 O3W H3WB 117(5) . . ?
H3WA O3W H3WB 106.1(18) . . ?
Ca1 O4W H4WA 135(6) . . ?
Ca1 O4W H4WB 111(6) . . ?
H4WA O4W H4WB 106.6(18) . . ?
H5WA O5W H5WB 105.3(18) . . ?
H6WA O6W H6WB 108.0(19) . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.469
_refine_diff_density_min         -0.617
_refine_diff_density_rms         0.108

#=========================END

data_compound-3
_database_code_depnum_ccdc_archive 'CCDC 891679'
#TrackingRef 'compound1-4.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H16 Cd2 O17 Sr '
_chemical_formula_sum            'C18 H16 Cd2 O17 Sr'
_chemical_formula_weight         816.75

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'
Sr Sr -1.5307 3.2498 '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   Pna2(1)
_symmetry_space_group_name_Hall  'P 2c -2n'

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'

_cell_length_a                   13.4635(12)
_cell_length_b                   9.6167(8)
_cell_length_c                   17.2798(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2237.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1763
_cell_measurement_theta_min      2.5975
_cell_measurement_theta_max      29.2826

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.478
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1616
_exptl_absorpt_coefficient_mu    4.356
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.80473
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   crystalclear

_exptl_special_details           
;
The Distances of SR1 H1WA, SR1 H1WB, SR1 H2WA, SR1 H2WB, SR1 H3WA, SR1 H3WB,SR1 H4WA, SR1 H4WB,
have been restrainted to 3.1 A, the distances of O1W H1WA, O1W H1WB, O2W H2WA, O2W H2WB, O3W H3WA, O3W H3WB,
O4W H4WA, O4W H4WB, O6W H6WA, O6W H6WB have been restrainted to 0.82 A, the distances of H1WA H1WB, H2WA H2WB, H3WA H3WB,
H4WA H4WB and H6WA H6WB have been restrainted to 1.32 A.
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         none
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            5393
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_sigmaI/netI    0.0515
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.60
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3196
_reflns_number_gt                2878
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_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 F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0453P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/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   -0.012(11)
_refine_ls_number_reflns         3196
_refine_ls_number_parameters     383
_refine_ls_number_restraints     59
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0340
_refine_ls_wR_factor_ref         0.0811
_refine_ls_wR_factor_gt          0.0776
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.002
_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 0.46851(4) 0.71082(6) 1.20726(3) 0.01443(15) Uani 1 1 d . . .
Cd2 Cd 0.71410(5) -0.19791(6) 1.07723(4) 0.02039(17) Uani 1 1 d . . .
Sr1 Sr 0.44823(6) 0.34687(9) 1.32357(5) 0.0205(2) Uani 1 1 d D . .
C1 C 0.7685(6) 0.1729(9) 0.9532(6) 0.017(2) Uani 1 1 d . . .
C2 C 0.7827(6) 0.1609(9) 0.8743(5) 0.0153(19) Uani 1 1 d . . .
H2A H 0.7972 0.0748 0.8526 0.018 Uiso 1 1 calc R . .
C3 C 0.7754(6) 0.2782(10) 0.8274(6) 0.018(2) Uani 1 1 d . . .
C4 C 0.7572(6) 0.4075(9) 0.8596(5) 0.017(2) Uani 1 1 d . . .
H4A H 0.7501 0.4851 0.8280 0.020 Uiso 1 1 calc R . .
C5 C 0.7496(6) 0.4211(9) 0.9396(5) 0.017(2) Uani 1 1 d . . .
C6 C 0.7563(6) 0.3041(8) 0.9864(5) 0.0136(18) Uani 1 1 d . . .
H6A H 0.7526 0.3131 1.0400 0.016 Uiso 1 1 calc R . .
C7 C 0.7631(6) 0.0453(9) 1.0041(5) 0.019(2) Uani 1 1 d . . .
C8 C 0.7814(6) 0.2699(8) 0.7400(5) 0.017(2) Uani 1 1 d . . .
C9 C 0.7239(6) 0.5628(9) 0.9720(6) 0.020(2) Uani 1 1 d . . .
C10 C 0.5130(6) 0.2429(9) 0.9487(6) 0.0157(19) Uani 1 1 d . . .
C11 C 0.5035(6) 0.3576(8) 0.9975(4) 0.0140(18) Uani 1 1 d . . .
H11A H 0.5048 0.4467 0.9765 0.017 Uiso 1 1 calc R . .
C12 C 0.4922(7) 0.3415(8) 1.0757(5) 0.0148(18) Uani 1 1 d . A .
C13 C 0.4898(7) 0.2060(9) 1.1070(5) 0.0161(19) Uani 1 1 d . . .
H13A H 0.4816 0.1937 1.1600 0.019 Uiso 1 1 calc R . .
C14 C 0.4998(7) 0.0916(9) 1.0594(5) 0.019(2) Uani 1 1 d . . .
C15 C 0.5125(6) 0.1103(9) 0.9796(5) 0.019(2) Uani 1 1 d . . .
H15A H 0.5206 0.0336 0.9475 0.023 Uiso 1 1 calc R . .
C16 C 0.5263(6) 0.2645(9) 0.8635(5) 0.0142(19) Uani 1 1 d . . .
C17 C 0.4833(7) 0.4650(9) 1.1272(5) 0.019(2) Uani 1 1 d . . .
C18 C 0.5044(7) -0.0502(9) 1.0932(5) 0.016(2) Uani 1 1 d . . .
O1 O 0.7479(4) 0.0558(6) 1.0746(4) 0.0250(15) Uani 1 1 d . . .
O2 O 0.7675(5) -0.0730(7) 0.9699(4) 0.0274(16) Uani 1 1 d . . .
O3 O 0.8565(4) 0.2237(7) 0.7064(4) 0.0318(15) Uani 1 1 d . . .
O4 O 0.7093(4) 0.3149(6) 0.6997(4) 0.0228(15) Uani 1 1 d . . .
O5 O 0.6784(5) 0.6457(7) 0.9321(4) 0.0291(16) Uani 1 1 d . . .
O6 O 0.7501(5) 0.5878(7) 1.0422(4) 0.0296(16) Uani 1 1 d . . .
O7 O 0.5269(4) 0.3878(6) 0.8376(4) 0.0220(15) Uani 1 1 d . . .
O8 O 0.5347(4) 0.1599(6) 0.8200(4) 0.0231(14) Uani 1 1 d . . .
O9 O 0.4652(5) 0.5818(6) 1.0976(4) 0.0295(17) Uani 1 1 d . A .
O10 O 0.4944(7) 0.4516(7) 1.1985(5) 0.047(2) Uani 1 1 d . A .
O11 O 0.5559(4) -0.1414(6) 1.0596(4) 0.0227(15) Uani 1 1 d . . .
O12 O 0.4572(5) -0.0754(7) 1.1538(4) 0.0307(17) Uani 1 1 d . . .
O1W O 0.3740(6) 0.1088(7) 1.3446(4) 0.0433(19) Uani 1 1 d DU A .
H1WA H 0.386(7) 0.038(3) 1.319(5) 0.065 Uiso 1 1 d D . .
H1WB H 0.331(7) 0.088(4) 1.377(5) 0.065 Uiso 1 1 d D . .
O2W O 0.5490(5) 0.2924(8) 1.4417(4) 0.037(2) Uani 1 1 d DU A .
H2WA H 0.605(4) 0.325(9) 1.452(3) 0.056 Uiso 1 1 d D . .
H2WB H 0.529(3) 0.259(12) 1.483(3) 0.056 Uiso 1 1 d D . .
O3W O 0.2909(7) 0.3307(8) 1.2272(4) 0.045(2) Uani 1 1 d DU A .
H3WA H 0.274(6) 0.249(2) 1.220(6) 0.067 Uiso 1 1 d D . .
H3WB H 0.277(9) 0.373(7) 1.187(3) 0.067 Uiso 1 1 d D . .
O4W O 0.5670(10) 0.137(2) 1.2828(8) 0.071(7) Uani 0.551(16) 1 d PDU A 1
H4WA H 0.622(4) 0.162(3) 1.267(7) 0.107 Uiso 1 1 d D B 1
H4WB H 0.576(8) 0.075(12) 1.315(7) 0.107 Uiso 1 1 d D C 1
O5W O 0.6383(13) 0.349(3) 1.2991(10) 0.068(8) Uani 0.449(16) 1 d PU A -2
O6W O 0.2682(7) 0.0572(10) 1.1854(5) 0.059(3) Uani 1 1 d DU . .
H6WA H 0.249(6) 0.013(14) 1.148(4) 0.088 Uiso 1 1 d D . .
H6WB H 0.229(7) 0.043(14) 1.221(3) 0.088 Uiso 1 1 d D . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cd1 0.0193(3) 0.0118(3) 0.0122(3) -0.0016(3) 0.0004(3) 0.0001(3)
Cd2 0.0320(4) 0.0141(3) 0.0150(3) 0.0012(3) 0.0025(3) 0.0044(3)
Sr1 0.0286(4) 0.0180(5) 0.0147(4) 0.0005(4) 0.0013(4) -0.0039(4)
C1 0.014(4) 0.011(5) 0.026(5) -0.001(4) -0.001(4) -0.001(3)
C2 0.019(5) 0.008(4) 0.018(5) -0.002(4) -0.004(4) 0.005(4)
C3 0.013(4) 0.025(5) 0.018(5) -0.004(5) 0.001(4) -0.005(4)
C4 0.016(4) 0.009(4) 0.026(5) 0.007(4) 0.000(4) 0.003(4)
C5 0.014(4) 0.017(5) 0.019(5) 0.000(4) -0.008(4) 0.002(4)
C6 0.012(4) 0.016(5) 0.013(4) 0.002(4) 0.002(3) 0.002(3)
C7 0.011(4) 0.017(5) 0.029(6) 0.003(4) -0.007(4) 0.001(4)
C8 0.026(5) 0.004(4) 0.021(5) 0.003(4) 0.001(4) -0.009(4)
C9 0.014(4) 0.011(5) 0.034(6) 0.001(4) -0.002(4) -0.002(4)
C10 0.013(4) 0.013(4) 0.022(5) 0.003(4) 0.002(4) 0.003(4)
C11 0.023(4) 0.005(4) 0.014(5) 0.004(4) -0.003(4) -0.001(3)
C12 0.027(5) 0.006(4) 0.011(4) -0.001(4) 0.006(4) 0.002(3)
C13 0.032(5) 0.012(5) 0.004(4) 0.001(4) 0.005(4) -0.001(4)
C14 0.019(4) 0.014(5) 0.024(6) 0.004(4) 0.004(4) 0.002(4)
C15 0.024(5) 0.014(5) 0.019(5) -0.009(4) 0.002(4) 0.001(4)
C16 0.015(4) 0.021(5) 0.007(4) 0.007(4) 0.000(3) 0.004(4)
C17 0.033(5) 0.016(5) 0.007(4) -0.003(4) 0.010(4) -0.011(4)
C18 0.026(4) 0.014(5) 0.009(5) -0.002(4) -0.002(4) 0.000(4)
O1 0.036(4) 0.023(3) 0.016(3) 0.005(4) 0.001(4) 0.003(3)
O2 0.035(4) 0.016(4) 0.031(4) 0.002(3) 0.003(3) 0.001(3)
O3 0.017(3) 0.050(4) 0.028(3) -0.007(4) 0.003(4) 0.003(3)
O4 0.017(3) 0.031(4) 0.021(3) -0.003(3) -0.005(3) 0.007(2)
O5 0.041(4) 0.018(3) 0.028(4) -0.007(3) -0.017(3) 0.010(3)
O6 0.059(4) 0.017(4) 0.013(3) -0.002(3) -0.005(3) 0.011(3)
O7 0.032(4) 0.008(3) 0.025(4) 0.008(3) 0.003(3) 0.002(3)
O8 0.039(4) 0.016(3) 0.014(3) 0.002(3) 0.003(3) 0.002(3)
O9 0.054(5) 0.012(3) 0.023(4) -0.006(3) 0.001(3) -0.004(3)
O10 0.103(6) 0.020(4) 0.020(4) -0.010(4) 0.014(5) -0.010(4)
O11 0.031(3) 0.011(3) 0.026(4) -0.006(3) 0.006(3) 0.003(3)
O12 0.059(5) 0.013(3) 0.020(3) 0.008(3) 0.009(3) 0.002(3)
O1W 0.063(5) 0.024(4) 0.043(5) 0.001(3) -0.005(4) -0.012(4)
O2W 0.037(4) 0.050(6) 0.025(4) 0.005(4) -0.006(4) -0.004(4)
O3W 0.076(6) 0.034(4) 0.025(4) -0.003(4) -0.015(4) 0.008(4)
O4W 0.051(10) 0.131(17) 0.032(8) 0.039(9) 0.018(7) 0.075(11)
O5W 0.038(10) 0.116(19) 0.051(12) 0.001(11) 0.024(9) 0.029(12)
O6W 0.080(7) 0.043(5) 0.053(6) -0.019(5) -0.003(5) -0.013(5)

_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 2.259(6) 1_565 ?
Cd1 O9 2.266(6) . ?
Cd1 O8 2.312(7) 2_665 ?
Cd1 O3 2.360(6) 4_655 ?
Cd1 O4 2.410(6) 2_665 ?
Cd1 O7 2.445(6) 2_665 ?
Cd1 O10 2.521(7) . ?
Cd1 C16 2.711(8) 2_665 ?
Cd1 C17 2.746(9) . ?
Cd1 Sr1 4.0452(11) . ?
Cd2 O6 2.202(6) 1_545 ?
Cd2 O11 2.220(6) . ?
Cd2 O2 2.323(6) . ?
Cd2 O4 2.358(6) 4_645 ?
Cd2 O1 2.482(6) . ?
Cd2 O3 2.540(7) 4_645 ?
Cd2 C7 2.738(9) . ?
Sr1 O10 2.464(8) . ?
Sr1 O2W 2.507(7) . ?
Sr1 O1W 2.524(7) . ?
Sr1 O5 2.536(6) 2_665 ?
Sr1 O7 2.584(6) 2_665 ?
Sr1 O5W 2.594(17) . ?
Sr1 O4W 2.670(15) . ?
Sr1 O3W 2.699(8) . ?
C1 C2 1.381(13) . ?
C1 C6 1.396(11) . ?
C1 C7 1.512(12) . ?
C2 C3 1.393(13) . ?
C2 H2A 0.9300 . ?
C3 C4 1.385(12) . ?
C3 C8 1.513(14) . ?
C4 C5 1.392(12) . ?
C4 H4A 0.9300 . ?
C5 C6 1.389(11) . ?
C5 C9 1.513(12) . ?
C6 H6A 0.9300 . ?
C7 O1 1.239(10) . ?
C7 O2 1.283(11) . ?
C8 O3 1.248(10) . ?
C8 O4 1.270(10) . ?
C9 O5 1.219(10) . ?
C9 O6 1.286(11) . ?
C10 C15 1.383(12) . ?
C10 C11 1.394(12) . ?
C10 C16 1.497(12) . ?
C11 C12 1.369(12) . ?
C11 H11A 0.9300 . ?
C12 C13 1.411(11) . ?
C12 C17 1.490(11) . ?
C13 C14 1.380(12) . ?
C13 H13A 0.9300 . ?
C14 C15 1.400(12) . ?
C14 C18 1.484(12) . ?
C15 H15A 0.9300 . ?
C16 O8 1.262(11) . ?
C16 O7 1.267(10) . ?
C16 Cd1 2.711(8) 2_664 ?
C17 O10 1.248(11) . ?
C17 O9 1.258(11) . ?
C18 O12 1.249(11) . ?
C18 O11 1.260(10) . ?
O3 Cd1 2.360(6) 4_644 ?
O3 Cd2 2.540(7) 4_654 ?
O4 Cd2 2.358(6) 4_654 ?
O4 Cd1 2.410(6) 2_664 ?
O5 Sr1 2.536(6) 2_664 ?
O6 Cd2 2.202(6) 1_565 ?
O7 Cd1 2.445(6) 2_664 ?
O7 Sr1 2.584(6) 2_664 ?
O8 Cd1 2.312(6) 2_664 ?
O12 Cd1 2.259(6) 1_545 ?
O1W H1WA 0.824(10) . ?
O1W H1WB 0.824(10) . ?
O2W H2WA 0.831(10) . ?
O2W H2WB 0.831(10) . ?
O3W H3WA 0.823(11) . ?
O3W H3WB 0.821(11) . ?
O4W H4WA 0.819(11) . ?
O4W H4WB 0.816(11) . ?
O6W H6WA 0.823(10) . ?
O6W H6WB 0.819(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
O12 Cd1 O9 98.9(2) 1_565 . ?
O12 Cd1 O8 81.6(2) 1_565 2_665 ?
O9 Cd1 O8 177.7(2) . 2_665 ?
O12 Cd1 O3 91.0(3) 1_565 4_655 ?
O9 Cd1 O3 92.5(2) . 4_655 ?
O8 Cd1 O3 89.8(2) 2_665 4_655 ?
O12 Cd1 O4 90.2(2) 1_565 2_665 ?
O9 Cd1 O4 83.1(2) . 2_665 ?
O8 Cd1 O4 94.7(2) 2_665 2_665 ?
O3 Cd1 O4 175.5(2) 4_655 2_665 ?
O12 Cd1 O7 137.0(2) 1_565 2_665 ?
O9 Cd1 O7 124.0(2) . 2_665 ?
O8 Cd1 O7 55.4(2) 2_665 2_665 ?
O3 Cd1 O7 90.1(2) 4_655 2_665 ?
O4 Cd1 O7 92.0(2) 2_665 2_665 ?
O12 Cd1 O10 152.2(2) 1_565 . ?
O9 Cd1 O10 53.9(2) . . ?
O8 Cd1 O10 125.8(2) 2_665 . ?
O3 Cd1 O10 85.0(3) 4_655 . ?
O4 Cd1 O10 91.9(2) 2_665 . ?
O7 Cd1 O10 70.6(2) 2_665 . ?
O12 Cd1 C16 109.2(3) 1_565 2_665 ?
O9 Cd1 C16 151.8(3) . 2_665 ?
O8 Cd1 C16 27.7(2) 2_665 2_665 ?
O3 Cd1 C16 88.6(2) 4_655 2_665 ?
O4 Cd1 C16 95.1(2) 2_665 2_665 ?
O7 Cd1 C16 27.8(2) 2_665 2_665 ?
O10 Cd1 C16 98.2(3) . 2_665 ?
O12 Cd1 C17 125.6(3) 1_565 . ?
O9 Cd1 C17 27.0(2) . . ?
O8 Cd1 C17 152.7(2) 2_665 . ?
O3 Cd1 C17 88.3(3) 4_655 . ?
O4 Cd1 C17 87.5(2) 2_665 . ?
O7 Cd1 C17 97.4(2) 2_665 . ?
O10 Cd1 C17 27.0(3) . . ?
C16 Cd1 C17 125.1(3) 2_665 . ?
O12 Cd1 Sr1 170.42(17) 1_565 . ?
O9 Cd1 Sr1 86.58(17) . . ?
O8 Cd1 Sr1 92.61(16) 2_665 . ?
O3 Cd1 Sr1 96.66(17) 4_655 . ?
O4 Cd1 Sr1 82.59(15) 2_665 . ?
O7 Cd1 Sr1 37.65(14) 2_665 . ?
O10 Cd1 Sr1 35.29(18) . . ?
C16 Cd1 Sr1 65.33(19) 2_665 . ?
C17 Cd1 Sr1 60.68(17) . . ?
O6 Cd2 O11 113.7(2) 1_545 . ?
O6 Cd2 O2 101.3(2) 1_545 . ?
O11 Cd2 O2 93.5(2) . . ?
O6 Cd2 O4 101.5(2) 1_545 4_645 ?
O11 Cd2 O4 122.1(2) . 4_645 ?
O2 Cd2 O4 123.6(2) . 4_645 ?
O6 Cd2 O1 151.0(2) 1_545 . ?
O11 Cd2 O1 86.1(2) . . ?
O2 Cd2 O1 54.6(2) . . ?
O4 Cd2 O1 83.4(2) 4_645 . ?
O6 Cd2 O3 92.7(2) 1_545 4_645 ?
O11 Cd2 O3 80.5(2) . 4_645 ?
O2 Cd2 O3 166.0(2) . 4_645 ?
O4 Cd2 O3 52.43(19) 4_645 4_645 ?
O1 Cd2 O3 112.1(2) . 4_645 ?
O6 Cd2 C7 128.3(3) 1_545 . ?
O11 Cd2 C7 87.6(2) . . ?
O2 Cd2 C7 27.8(2) . . ?
O4 Cd2 C7 105.3(2) 4_645 . ?
O1 Cd2 C7 26.9(2) . . ?
O3 Cd2 C7 138.5(3) 4_645 . ?
O10 Sr1 O2W 131.5(3) . . ?
O10 Sr1 O1W 126.6(2) . . ?
O2W Sr1 O1W 84.7(3) . . ?
O10 Sr1 O5 143.8(2) . 2_665 ?
O2W Sr1 O5 76.5(2) . 2_665 ?
O1W Sr1 O5 69.7(2) . 2_665 ?
O10 Sr1 O7 69.3(2) . 2_665 ?
O2W Sr1 O7 93.4(2) . 2_665 ?
O1W Sr1 O7 158.9(2) . 2_665 ?
O5 Sr1 O7 89.4(2) 2_665 2_665 ?
O10 Sr1 O5W 66.8(5) . . ?
O2W Sr1 O5W 66.4(5) . . ?
O1W Sr1 O5W 114.8(6) . . ?
O5 Sr1 O5W 141.6(4) 2_665 . ?
O7 Sr1 O5W 83.2(6) 2_665 . ?
O10 Sr1 O4W 85.8(4) . . ?
O2W Sr1 O4W 74.5(4) . . ?
O1W Sr1 O4W 65.8(5) . . ?
O5 Sr1 O4W 128.3(4) 2_665 . ?
O7 Sr1 O4W 133.9(5) 2_665 . ?
O5W Sr1 O4W 51.0(7) . . ?
O10 Sr1 O3W 71.4(3) . . ?
O2W Sr1 O3W 156.2(3) . . ?
O1W Sr1 O3W 74.1(3) . . ?
O5 Sr1 O3W 86.0(2) 2_665 . ?
O7 Sr1 O3W 102.5(2) 2_665 . ?
O5W Sr1 O3W 132.4(4) . . ?
O4W Sr1 O3W 105.3(4) . . ?
O10 Sr1 Cd1 36.24(16) . . ?
O2W Sr1 Cd1 123.30(18) . . ?
O1W Sr1 Cd1 152.00(18) . . ?
O5 Sr1 Cd1 112.87(14) 2_665 . ?
O7 Sr1 Cd1 35.30(14) 2_665 . ?
O5W Sr1 Cd1 81.2(5) . . ?
O4W Sr1 Cd1 118.9(3) . . ?
O3W Sr1 Cd1 78.24(18) . . ?
C2 C1 C6 119.8(8) . . ?
C2 C1 C7 120.9(8) . . ?
C6 C1 C7 119.2(8) . . ?
C1 C2 C3 119.9(8) . . ?
C1 C2 H2A 120.1 . . ?
C3 C2 H2A 120.1 . . ?
C4 C3 C2 120.3(10) . . ?
C4 C3 C8 117.3(9) . . ?
C2 C3 C8 122.3(8) . . ?
C3 C4 C5 119.8(9) . . ?
C3 C4 H4A 120.1 . . ?
C5 C4 H4A 120.1 . . ?
C6 C5 C4 119.8(8) . . ?
C6 C5 C9 122.0(8) . . ?
C4 C5 C9 117.9(8) . . ?
C5 C6 C1 120.0(8) . . ?
C5 C6 H6A 120.0 . . ?
C1 C6 H6A 120.0 . . ?
O1 C7 O2 122.2(8) . . ?
O1 C7 C1 120.9(8) . . ?
O2 C7 C1 116.7(8) . . ?
O1 C7 Cd2 65.0(5) . . ?
O2 C7 Cd2 57.8(4) . . ?
C1 C7 Cd2 166.7(6) . . ?
O3 C8 O4 119.0(8) . . ?
O3 C8 C3 121.7(8) . . ?
O4 C8 C3 119.2(8) . . ?
O5 C9 O6 123.3(8) . . ?
O5 C9 C5 119.7(8) . . ?
O6 C9 C5 117.0(8) . . ?
C15 C10 C11 119.7(9) . . ?
C15 C10 C16 120.6(8) . . ?
C11 C10 C16 119.7(8) . . ?
C12 C11 C10 121.2(8) . . ?
C12 C11 H11A 119.4 . . ?
C10 C11 H11A 119.4 . . ?
C11 C12 C13 119.0(8) . . ?
C11 C12 C17 120.6(7) . . ?
C13 C12 C17 120.4(8) . . ?
C14 C13 C12 120.3(8) . . ?
C14 C13 H13A 119.8 . . ?
C12 C13 H13A 119.8 . . ?
C13 C14 C15 119.8(8) . . ?
C13 C14 C18 120.1(8) . . ?
C15 C14 C18 120.0(8) . . ?
C10 C15 C14 119.9(8) . . ?
C10 C15 H15A 120.0 . . ?
C14 C15 H15A 120.0 . . ?
O8 C16 O7 122.4(8) . . ?
O8 C16 C10 119.1(8) . . ?
O7 C16 C10 118.5(8) . . ?
O8 C16 Cd1 58.3(4) . 2_664 ?
O7 C16 Cd1 64.3(4) . 2_664 ?
C10 C16 Cd1 173.8(6) . 2_664 ?
O10 C17 O9 121.2(8) . . ?
O10 C17 C12 119.9(8) . . ?
O9 C17 C12 118.9(7) . . ?
O10 C17 Cd1 66.4(5) . . ?
O9 C17 Cd1 54.7(4) . . ?
C12 C17 Cd1 173.5(6) . . ?
O12 C18 O11 122.1(8) . . ?
O12 C18 C14 119.2(8) . . ?
O11 C18 C14 118.8(7) . . ?
C7 O1 Cd2 88.2(6) . . ?
C7 O2 Cd2 94.4(5) . . ?
C8 O3 Cd1 145.5(6) . 4_644 ?
C8 O3 Cd2 90.0(5) . 4_654 ?
Cd1 O3 Cd2 113.2(3) 4_644 4_654 ?
C8 O4 Cd2 98.0(5) . 4_654 ?
C8 O4 Cd1 134.0(5) . 2_664 ?
Cd2 O4 Cd1 118.5(3) 4_654 2_664 ?
C9 O5 Sr1 140.7(6) . 2_664 ?
C9 O6 Cd2 112.0(5) . 1_565 ?
C16 O7 Cd1 87.8(5) . 2_664 ?
C16 O7 Sr1 163.2(6) . 2_664 ?
Cd1 O7 Sr1 107.1(2) 2_664 2_664 ?
C16 O8 Cd1 94.1(5) . 2_664 ?
C17 O9 Cd1 98.3(5) . . ?
C17 O10 Sr1 151.4(7) . . ?
C17 O10 Cd1 86.6(6) . . ?
Sr1 O10 Cd1 108.5(3) . . ?
C18 O11 Cd2 129.4(5) . . ?
C18 O12 Cd1 119.0(6) . 1_545 ?
Sr1 O1W H1WA 127.0(18) . . ?
Sr1 O1W H1WB 126.7(18) . . ?
H1WA O1W H1WB 106.2(15) . . ?
Sr1 O2W H2WA 126(2) . . ?
Sr1 O2W H2WB 127(2) . . ?
H2WA O2W H2WB 104.3(16) . . ?
Sr1 O3W H3WA 111(2) . . ?
Sr1 O3W H3WB 132(7) . . ?
H3WA O3W H3WB 106.6(18) . . ?
Sr1 O4W H4WA 114(2) . . ?
Sr1 O4W H4WB 117(10) . . ?
H4WA O4W H4WB 107.6(19) . . ?
H6WA O6W H6WB 107.1(19) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.681
_refine_diff_density_min         -0.877
_refine_diff_density_rms         0.139

#=========================END

data_compound-4
_database_code_depnum_ccdc_archive 'CCDC 891680'
#TrackingRef 'compound1-4.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H16.98 Ba1.51 Cd3 O22.99 '
_chemical_formula_sum            "'C27 H16.98 Ba1.51 Cd3 O22.99 '"
_chemical_formula_weight         1253.82

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'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Trigonal
_symmetry_space_group_name_H-M   P31c
_symmetry_space_group_name_Hall  'P 3 -2c'

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

_cell_length_a                   15.8031(9)
_cell_length_b                   15.8031(9)
_cell_length_c                   7.6156(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     1647.1(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1025
_cell_measurement_theta_min      2.5725
_cell_measurement_theta_max      24.4795

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.528
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1182
_exptl_absorpt_coefficient_mu    3.786
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.94528
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   crystalclear

_exptl_special_details           
;
The short distance of Ba2-O3w may be caused by the disorder of the Ba2 and O3w.
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         none
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            929
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0527
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         2.98
_diffrn_reflns_theta_max         24.53
_reflns_number_total             2419
_reflns_number_gt                2341
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_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 F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0447P)^2^+5.8613P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0013(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(4)
_refine_ls_number_reflns         2419
_refine_ls_number_parameters     175
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0385
_refine_ls_wR_factor_ref         0.0977
_refine_ls_wR_factor_gt          0.0957
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_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 0.31818(5) 0.37295(6) 0.44644(10) 0.0290(3) Uani 1 1 d . . .
Ba1 Ba 0.3333 0.6667 0.36158(14) 0.0366(4) Uani 1 3 d S . .
Ba2 Ba 0.9915(3) 0.9419(3) 0.9169(6) 0.0356(10) Uani 0.17 1 d P . .
C1 C 0.4766(8) 0.5462(7) 0.5582(13) 0.028(3) Uani 1 1 d . . .
C2 C 0.5618(7) 0.6231(7) 0.6565(13) 0.025(2) Uani 1 1 d . . .
C3 C 0.6384(7) 0.6064(8) 0.6968(14) 0.032(3) Uani 1 1 d . . .
H3A H 0.6340 0.5476 0.6644 0.038 Uiso 1 1 calc R . .
C4 C 0.7198(7) 0.6753(8) 0.7834(12) 0.023(2) Uani 1 1 d . . .
C5 C 0.8005(9) 0.6586(12) 0.8301(13) 0.044(3) Uani 1 1 d . . .
C6 C 0.7264(8) 0.7640(8) 0.8327(12) 0.029(3) Uani 1 1 d . . .
H6A H 0.7806 0.8105 0.8944 0.035 Uiso 1 1 calc R . .
C7 C 0.6525(8) 0.7817(8) 0.7893(13) 0.032(3) Uani 1 1 d . . .
C8 C 0.6586(8) 0.8784(7) 0.8493(15) 0.031(3) Uani 1 1 d . . .
C9 C 0.5701(7) 0.7093(7) 0.6997(12) 0.025(2) Uani 1 1 d . . .
H9A H 0.5201 0.7215 0.6696 0.030 Uiso 1 1 calc R . .
O1 O 0.4123(5) 0.5647(5) 0.5076(9) 0.0378(19) Uani 1 1 d . . .
O1W O 0.3333 0.6667 0.7650(18) 0.044(4) Uani 1 3 d S . .
H1WA H 0.2798 0.6569 0.8241 0.052 Uiso 0.33 1 d PR . .
H1WB H 0.3868 0.6765 0.8241 0.052 Uiso 0.33 1 d PR . .
O2 O 0.4721(5) 0.4675(5) 0.5342(9) 0.038(2) Uani 1 1 d . . .
O2W O 0.2053(6) 0.6398(7) 0.0671(11) 0.064(3) Uani 1 1 d . . .
H2WA H 0.1443 0.6283 0.0871 0.077 Uiso 1 1 d R . .
H2WB H 0.2267 0.6438 -0.0437 0.077 Uiso 1 1 d R . .
O3 O 0.7901(6) 0.5722(6) 0.8203(10) 0.044(2) Uani 1 1 d . . .
O4 O 0.8788(6) 0.7279(7) 0.8915(9) 0.052(2) Uani 1 1 d . . .
O5 O 0.6295(5) 0.9206(5) 0.7469(8) 0.0286(17) Uani 1 1 d . . .
O6 O 0.6924(7) 0.9123(6) 0.9955(10) 0.056(3) Uani 1 1 d . . .
O3W O 1.0012(12) 0.8875(12) 1.128(2) 0.011(4) Uiso 0.33 1 d P . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cd1 0.0275(5) 0.0320(5) 0.0335(4) 0.0002(4) -0.0012(4) 0.0193(4)
Ba1 0.0384(5) 0.0384(5) 0.0329(6) 0.000 0.000 0.0192(2)
Ba2 0.027(2) 0.036(2) 0.047(2) -0.011(2) 0.000(2) 0.018(2)
C1 0.023(6) 0.024(7) 0.031(6) 0.004(5) -0.002(5) 0.007(5)
C2 0.020(6) 0.025(7) 0.029(6) 0.010(5) 0.004(5) 0.011(5)
C3 0.033(7) 0.028(7) 0.031(7) 0.009(5) 0.017(6) 0.013(6)
C4 0.017(6) 0.039(7) 0.013(5) 0.013(5) 0.006(5) 0.014(5)
C5 0.034(8) 0.091(12) 0.019(6) 0.005(7) 0.012(6) 0.040(8)
C6 0.032(6) 0.023(6) 0.028(6) -0.020(5) -0.007(5) 0.010(5)
C7 0.044(8) 0.031(7) 0.027(5) -0.008(5) -0.016(6) 0.025(6)
C8 0.035(7) 0.017(6) 0.035(7) 0.003(6) 0.012(6) 0.007(6)
C9 0.029(6) 0.024(6) 0.034(5) 0.001(5) -0.005(5) 0.023(6)
O1 0.030(5) 0.030(5) 0.045(4) -0.006(4) -0.015(4) 0.008(4)
O1W 0.035(5) 0.035(5) 0.060(9) 0.000 0.000 0.018(2)
O2 0.028(4) 0.020(4) 0.064(5) 0.000(4) 0.003(4) 0.010(3)
O2W 0.038(5) 0.099(8) 0.060(5) 0.019(5) 0.010(5) 0.038(6)
O3 0.042(5) 0.055(6) 0.053(5) -0.001(5) -0.005(4) 0.037(5)
O4 0.030(5) 0.078(7) 0.046(5) 0.011(5) -0.001(4) 0.026(5)
O5 0.042(5) 0.031(4) 0.019(4) 0.005(4) -0.005(3) 0.023(4)
O6 0.094(8) 0.025(5) 0.033(5) -0.005(4) -0.018(5) 0.017(5)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O2 2.228(7) . ?
Cd1 O5 2.324(7) 3_565 ?
Cd1 O4 2.343(8) 6_564 ?
Cd1 O3 2.358(8) 6_564 ?
Cd1 O6 2.369(8) 5_654 ?
Cd1 O5 2.395(7) 5_654 ?
Cd1 O1 2.666(7) . ?
Cd1 C5 2.721(12) 6_564 ?
Cd1 C8 2.726(11) 5_654 ?
Cd1 C1 2.763(10) . ?
Ba2 Ba2 1.487(8) 2_765 ?
Ba2 Ba2 1.487(8) 3_675 ?
Ba2 O3W 1.866(16) . ?
Ba2 O3W 2.393(16) 5_764 ?
C1 O2 1.223(12) . ?
C1 O1 1.251(12) . ?
C1 C2 1.487(13) . ?
C2 C9 1.343(12) . ?
C2 C3 1.396(14) . ?
C3 C4 1.370(14) . ?
C3 H3A 0.9300 . ?
C4 C6 1.403(14) . ?
C4 C5 1.470(14) . ?
C5 O4 1.262(14) . ?
C5 O3 1.293(14) . ?
C5 Cd1 2.721(12) 6_665 ?
C6 C7 1.371(14) . ?
C6 H6A 0.9300 . ?
C7 C9 1.408(14) . ?
C7 C8 1.550(15) . ?
C8 O6 1.236(12) . ?
C8 O5 1.253(12) . ?
C8 Cd1 2.726(11) 5_665 ?
C9 H9A 0.9300 . ?
O1W H1WA 0.9001 . ?
O1W H1WB 0.9000 . ?
O2W H2WA 0.9000 . ?
O2W H2WB 0.8999 . ?
O3 Cd1 2.358(8) 6_665 ?
O4 Cd1 2.343(8) 6_665 ?
O5 Cd1 2.324(7) 2_665 ?
O5 Cd1 2.395(7) 5_665 ?
O6 Cd1 2.369(8) 5_665 ?
O3W Ba2 2.393(16) 5_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
O2 Cd1 O5 81.2(3) . 3_565 ?
O2 Cd1 O4 172.8(2) . 6_564 ?
O5 Cd1 O4 91.6(2) 3_565 6_564 ?
O2 Cd1 O3 125.8(3) . 6_564 ?
O5 Cd1 O3 104.8(3) 3_565 6_564 ?
O4 Cd1 O3 56.0(3) 6_564 6_564 ?
O2 Cd1 O6 97.7(3) . 5_654 ?
O5 Cd1 O6 84.8(3) 3_565 5_654 ?
O4 Cd1 O6 81.6(3) 6_564 5_654 ?
O3 Cd1 O6 136.2(3) 6_564 5_654 ?
O2 Cd1 O5 89.8(2) . 5_654 ?
O5 Cd1 O5 136.55(18) 3_565 5_654 ?
O4 Cd1 O5 95.5(2) 6_564 5_654 ?
O3 Cd1 O5 114.6(2) 6_564 5_654 ?
O6 Cd1 O5 54.3(3) 5_654 5_654 ?
O2 Cd1 O1 52.0(2) . . ?
O5 Cd1 O1 80.8(2) 3_565 . ?
O4 Cd1 O1 127.1(3) 6_564 . ?
O3 Cd1 O1 75.4(3) 6_564 . ?
O6 Cd1 O1 148.0(3) 5_654 . ?
O5 Cd1 O1 125.3(2) 5_654 . ?
O2 Cd1 C5 153.5(4) . 6_564 ?
O5 Cd1 C5 98.9(3) 3_565 6_564 ?
O4 Cd1 C5 27.6(3) 6_564 6_564 ?
O3 Cd1 C5 28.4(3) 6_564 6_564 ?
O6 Cd1 C5 108.7(4) 5_654 6_564 ?
O5 Cd1 C5 107.0(3) 5_654 6_564 ?
O1 Cd1 C5 101.7(4) . 6_564 ?
O2 Cd1 C8 95.2(3) . 5_654 ?
O5 Cd1 C8 111.0(3) 3_565 5_654 ?
O4 Cd1 C8 87.4(3) 6_564 5_654 ?
O3 Cd1 C8 129.0(3) 6_564 5_654 ?
O6 Cd1 C8 26.9(3) 5_654 5_654 ?
O5 Cd1 C8 27.4(3) 5_654 5_654 ?
O1 Cd1 C8 144.2(3) . 5_654 ?
C5 Cd1 C8 109.2(4) 6_564 5_654 ?
O2 Cd1 C1 25.6(3) . . ?
O5 Cd1 C1 77.4(3) 3_565 . ?
O4 Cd1 C1 152.1(3) 6_564 . ?
O3 Cd1 C1 101.8(3) 6_564 . ?
O6 Cd1 C1 122.0(3) 5_654 . ?
O5 Cd1 C1 110.1(3) 5_654 . ?
O1 Cd1 C1 26.6(3) . . ?
C5 Cd1 C1 128.3(4) 6_564 . ?
C8 Cd1 C1 120.4(3) 5_654 . ?
Ba2 Ba2 Ba2 60.000(1) 2_765 3_675 ?
Ba2 Ba2 O3W 110.7(6) 2_765 . ?
Ba2 Ba2 O3W 119.4(5) 3_675 . ?
Ba2 Ba2 O3W 106.5(4) 2_765 5_764 ?
Ba2 Ba2 O3W 112.2(4) 3_675 5_764 ?
O3W Ba2 O3W 126.4(9) . 5_764 ?
O2 C1 O1 123.4(10) . . ?
O2 C1 C2 118.3(10) . . ?
O1 C1 C2 118.2(9) . . ?
O2 C1 Cd1 52.0(5) . . ?
O1 C1 Cd1 72.4(6) . . ?
C2 C1 Cd1 165.0(7) . . ?
C9 C2 C3 118.9(10) . . ?
C9 C2 C1 122.8(9) . . ?
C3 C2 C1 118.2(9) . . ?
C4 C3 C2 120.9(10) . . ?
C4 C3 H3A 119.5 . . ?
C2 C3 H3A 119.5 . . ?
C3 C4 C6 119.6(9) . . ?
C3 C4 C5 121.9(11) . . ?
C6 C4 C5 118.5(10) . . ?
O4 C5 O3 119.3(11) . . ?
O4 C5 C4 119.7(12) . . ?
O3 C5 C4 120.8(12) . . ?
O4 C5 Cd1 59.3(6) . 6_665 ?
O3 C5 Cd1 60.0(6) . 6_665 ?
C4 C5 Cd1 175.0(7) . 6_665 ?
C7 C6 C4 119.6(9) . . ?
C7 C6 H6A 120.2 . . ?
C4 C6 H6A 120.2 . . ?
C6 C7 C9 119.2(9) . . ?
C6 C7 C8 119.4(10) . . ?
C9 C7 C8 121.3(9) . . ?
O6 C8 O5 121.5(10) . . ?
O6 C8 C7 119.6(11) . . ?
O5 C8 C7 118.9(10) . . ?
O6 C8 Cd1 60.2(6) . 5_665 ?
O5 C8 Cd1 61.4(5) . 5_665 ?
C7 C8 Cd1 176.2(7) . 5_665 ?
C2 C9 C7 121.6(9) . . ?
C2 C9 H9A 119.2 . . ?
C7 C9 H9A 119.2 . . ?
C1 O1 Cd1 81.1(6) . . ?
H1WA O1W H1WB 120.0 . . ?
C1 O2 Cd1 102.4(7) . . ?
H2WA O2W H2WB 120.0 . . ?
C5 O3 Cd1 91.6(7) . 6_665 ?
C5 O4 Cd1 93.1(8) . 6_665 ?
C8 O5 Cd1 138.0(6) . 2_665 ?
C8 O5 Cd1 91.2(6) . 5_665 ?
Cd1 O5 Cd1 120.2(3) 2_665 5_665 ?
C8 O6 Cd1 92.9(7) . 5_665 ?
Ba2 O3W Ba2 126.8(9) . 5_765 ?

_diffrn_measured_fraction_theta_max 0.95
_diffrn_reflns_theta_full        24.53
_diffrn_measured_fraction_theta_full 0.95
_refine_diff_density_max         0.836
_refine_diff_density_min         -0.554
_refine_diff_density_rms         0.132

#=========================END