# Electronic Supplementary Material (ESI) for CrystEngComm
# This journal is © The Royal Society of Chemistry 2011


data_publication_text
_journal_name_full               CrystEngComm
_journal_coden_cambridge         1350
_publ_contact_author_name        'Hongbin Du'
_publ_contact_author_address     
;State Key Laboratory of Coordination Chemistry
School of Chemistry and Chemical Engineering
Nanjing University
Nanjing 210093
China
;
_publ_contact_author_email       hbdu@nju.edu.cn
_publ_contact_author_phone       86-25-83686581
_publ_contact_author_fax         86-25-83314502

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

# 2. TITLE AND AUTHOR LIST
_publ_section_title              
;
Structural diversity and properties of coordination polymers built from
a semirigid tetradentenate 5,5'-(1,4-phenylenebis(methylene))
bis(oxy)diisophthalic acid
;
loop_
_publ_author_address
;State Key Laboratory of Coordination Chemistry
School of Chemistry and Chemical Engineering
Nanjing University
Nanjing 210093
China
;
;State Key Laboratory of Coordination Chemistry
School of Chemistry and Chemical Engineering
Nanjing University
Nanjing 210093
China
;
;State Key Laboratory of Coordination Chemistry
School of Chemistry and Chemical Engineering
Nanjing University
Nanjing 210093
China
;
;State Key Laboratory of Coordination Chemistry
School of Chemistry and Chemical Engineering
Nanjing University
Nanjing 210093
China
;
;State Key Laboratory of Coordination Chemistry
School of Chemistry and Chemical Engineering
Nanjing University
Nanjing 210093
China
;
;State Key Laboratory of Coordination Chemistry
School of Chemistry and Chemical Engineering
Nanjing University
Nanjing 210093
China
;
_publ_author_name                'Hong-Bin Du'

data_1
_database_code_depnum_ccdc_archive 'CCDC 825199'
#TrackingRef 'web_deposit_cif_file_0_Hong-BinDu_1305116334.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H20 O12 Zn'
_chemical_formula_weight         565.77

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   p_-1

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

_cell_length_a                   7.664(2)
_cell_length_b                   7.924(2)
_cell_length_c                   19.461(5)
_cell_angle_alpha                85.113(3)
_cell_angle_beta                 88.303(4)
_cell_angle_gamma                88.893(4)
_cell_volume                     1176.9(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    291(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      2.10
_cell_measurement_theta_max      26.00

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             580
_exptl_absorpt_coefficient_mu    1.111
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7461
_exptl_absorpt_correction_T_max  0.7921
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      291(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart Apex CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6511
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_sigmaI/netI    0.0553
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.10
_diffrn_reflns_theta_max         26.00
_reflns_number_total             4548
_reflns_number_gt                3456
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2000)'
_computing_cell_refinement       SMART
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  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^)+(0.0582P)^2^+0.6905P] 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     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4548
_refine_ls_number_parameters     334
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0526
_refine_ls_wR_factor_ref         0.1242
_refine_ls_wR_factor_gt          0.1201
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.077
_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
C1 C 0.2494(5) 0.0056(4) 0.31072(17) 0.0326(7) Uani 1 1 d . . .
C2 C 0.1756(5) -0.1498(5) 0.31234(19) 0.0382(8) Uani 1 1 d . . .
H2 H 0.1396 -0.2050 0.3543 0.046 Uiso 1 1 calc R . .
C3 C 0.1539(5) -0.2263(5) 0.25160(19) 0.0358(8) Uani 1 1 d . . .
C4 C 0.1963(5) -0.1450(5) 0.18778(18) 0.0361(8) Uani 1 1 d . . .
H4 H 0.1746 -0.1942 0.1472 0.043 Uiso 1 1 calc R . .
C5 C 0.2736(5) 0.0155(4) 0.18643(18) 0.0328(7) Uani 1 1 d . . .
C6 C 0.2970(5) 0.0898(4) 0.24627(19) 0.0363(8) Uani 1 1 d . . .
H6 H 0.3448 0.1971 0.2445 0.044 Uiso 1 1 calc R . .
C7 C 0.0689(5) -0.3943(4) 0.25416(19) 0.0344(8) Uani 1 1 d . . .
C8 C 0.2791(5) 0.0872(5) 0.37531(19) 0.0388(9) Uani 1 1 d . . .
C9 C 0.3342(5) 0.0306(5) 0.06403(19) 0.0424(9) Uani 1 1 d . . .
H9A H 0.3877 -0.0809 0.0726 0.051 Uiso 1 1 calc R . .
H9B H 0.4093 0.0964 0.0314 0.051 Uiso 1 1 calc R . .
C10 C 0.1598(5) 0.0119(5) 0.03185(19) 0.0390(8) Uani 1 1 d . . .
C11 C 0.1446(5) -0.1011(5) -0.01603(18) 0.0360(8) Uani 1 1 d . . .
H11 H 0.2399 -0.1690 -0.0271 0.043 Uiso 1 1 calc R . .
C12 C -0.0150(5) -0.1161(5) -0.04914(19) 0.0391(8) Uani 1 1 d . . .
H12 H -0.0253 -0.1936 -0.0820 0.047 Uiso 1 1 calc R . .
C13 C 0.6034(5) 0.6633(5) 0.40128(16) 0.0356(8) Uani 1 1 d . . .
C14 C 0.6475(5) 0.7594(4) 0.33233(18) 0.0354(8) Uani 1 1 d . . .
C15 C 0.6106(5) 0.6892(4) 0.27306(17) 0.0323(7) Uani 1 1 d . . .
H15 H 0.5613 0.5825 0.2752 0.039 Uiso 1 1 calc R . .
C16 C 0.6472(5) 0.7786(4) 0.20769(18) 0.0328(7) Uani 1 1 d . . .
C17 C 0.7218(4) 0.9404(5) 0.20537(18) 0.0332(8) Uani 1 1 d . . .
H17 H 0.7465 1.0019 0.1635 0.040 Uiso 1 1 calc R . .
C18 C 0.7572(4) 1.0050(4) 0.26757(18) 0.0318(7) Uani 1 1 d . . .
C19 C 0.7214(5) 0.9181(4) 0.33053(18) 0.0336(8) Uani 1 1 d . . .
H19 H 0.7464 0.9651 0.3712 0.040 Uiso 1 1 calc R . .
C20 C 0.8382(4) 1.1766(4) 0.26549(18) 0.0307(7) Uani 1 1 d . . .
C21 C 0.5471(5) 0.5534(4) 0.14339(19) 0.0350(8) Uani 1 1 d . . .
H21A H 0.4361 0.5424 0.1685 0.042 Uiso 1 1 calc R . .
H22B H 0.6284 0.4697 0.1639 0.042 Uiso 1 1 calc R . .
C22 C 0.5248(5) 0.5277(5) 0.0700(2) 0.0411(9) Uani 1 1 d . . .
C23 C 0.3614(6) 0.4893(5) 0.0458(2) 0.0454(10) Uani 1 1 d . . .
H23 H 0.2658 0.4832 0.0765 0.055 Uiso 1 1 calc R . .
C24 C 0.3375(5) 0.4598(5) -0.02304(19) 0.0420(9) Uani 1 1 d . . .
H24 H 0.2278 0.4315 -0.0372 0.050 Uiso 1 1 calc R . .
O1 O 0.2384(4) 0.0189(4) 0.43195(14) 0.0446(7) Uani 1 1 d . . .
O2 O 0.3486(4) 0.2328(4) 0.36715(15) 0.0489(7) Uani 1 1 d . . .
O3 O 0.0322(4) -0.4672(3) 0.31761(15) 0.0463(7) Uani 1 1 d . . .
H3A H 0.0011 -0.5810 0.3104 0.069 Uiso 1 1 d R . .
O4 O 0.0461(3) -0.4579(4) 0.19666(13) 0.0424(6) Uani 1 1 d . . .
O5 O 0.3246(3) 0.1112(3) 0.12797(13) 0.0414(6) Uani 1 1 d . . .
O6 O 0.5419(4) 0.5233(4) 0.39939(13) 0.0438(6) Uani 1 1 d . . .
O7 O 0.6339(4) 0.7336(3) 0.45366(13) 0.0430(6) Uani 1 1 d . . .
O8 O 0.8699(3) 1.2335(4) 0.32378(13) 0.0428(6) Uani 1 1 d . . .
O9 O 0.8718(3) 1.2512(3) 0.20280(13) 0.0425(6) Uani 1 1 d . . .
H9C H 0.9201 1.3587 0.2105 0.064 Uiso 1 1 d R . .
O10 O 0.6152(3) 0.7251(3) 0.14631(12) 0.0341(6) Uani 1 1 d . . .
O11 O 0.1715(4) 0.4851(4) 0.44963(15) 0.0528(7) Uani 1 1 d . . .
H11B H 0.1885 0.5676 0.4195 0.063 Uiso 1 1 d R . .
H11C H 0.0944 0.4242 0.4338 0.063 Uiso 1 1 d R . .
O12 O 0.6560(4) 0.2086(4) 0.46107(15) 0.0565(8) Uani 1 1 d . . .
H12D H 0.7355 0.2519 0.4251 0.085 Uiso 1 1 d R . .
H12F H 0.7024 0.2263 0.5051 0.085 Uiso 1 1 d R . .
Zn1 Zn 0.41274(6) 0.33766(6) 0.44978(2) 0.03780(15) Uani 1 1 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
C1 0.0433(19) 0.0320(19) 0.0244(16) -0.0083(13) -0.0122(14) -0.0042(15)
C2 0.043(2) 0.041(2) 0.0326(18) -0.0092(15) -0.0013(15) -0.0126(16)
C3 0.0330(18) 0.034(2) 0.042(2) -0.0119(16) -0.0070(15) -0.0027(15)
C4 0.048(2) 0.033(2) 0.0293(18) -0.0085(14) -0.0066(15) -0.0057(16)
C5 0.0408(19) 0.0270(18) 0.0312(18) -0.0039(13) -0.0060(14) -0.0061(15)
C6 0.048(2) 0.0229(18) 0.0391(19) -0.0065(14) -0.0103(16) -0.0058(15)
C7 0.0391(19) 0.0258(18) 0.039(2) -0.0053(15) 0.0005(15) -0.0031(14)
C8 0.042(2) 0.044(2) 0.035(2) -0.0192(17) -0.0072(15) -0.0120(17)
C9 0.046(2) 0.049(2) 0.0317(19) -0.0001(17) 0.0033(16) -0.0098(18)
C10 0.046(2) 0.038(2) 0.0333(19) -0.0015(15) -0.0003(15) -0.0063(16)
C11 0.040(2) 0.035(2) 0.0330(18) -0.0060(15) 0.0065(15) -0.0007(15)
C12 0.042(2) 0.039(2) 0.038(2) -0.0143(16) -0.0009(15) 0.0020(16)
C13 0.043(2) 0.046(2) 0.0174(16) 0.0020(14) -0.0071(13) -0.0139(16)
C14 0.047(2) 0.0271(18) 0.0324(18) 0.0009(14) -0.0033(15) -0.0080(15)
C15 0.0407(19) 0.0262(18) 0.0308(17) -0.0052(14) -0.0025(14) -0.0046(14)
C16 0.0347(18) 0.0284(18) 0.0360(18) -0.0047(14) -0.0020(14) -0.0072(14)
C17 0.0358(18) 0.0324(19) 0.0301(17) 0.0057(14) -0.0001(14) -0.0073(14)
C18 0.0314(17) 0.0305(18) 0.0341(18) -0.0046(14) -0.0014(14) -0.0081(14)
C19 0.045(2) 0.0274(18) 0.0308(17) -0.0125(14) -0.0069(14) -0.0082(15)
C20 0.0278(16) 0.0284(17) 0.0358(19) 0.0005(14) -0.0024(13) -0.0112(13)
C21 0.0392(19) 0.0264(18) 0.041(2) -0.0082(15) -0.0098(15) -0.0101(15)
C22 0.054(2) 0.034(2) 0.0359(19) -0.0003(15) -0.0093(17) -0.0104(17)
C23 0.053(2) 0.050(2) 0.036(2) -0.0164(18) 0.0064(17) -0.0142(19)
C24 0.045(2) 0.052(2) 0.0315(19) -0.0162(17) -0.0010(15) -0.0029(17)
O1 0.0472(15) 0.0502(17) 0.0381(15) -0.0106(12) -0.0012(12) -0.0140(13)
O2 0.0480(16) 0.0515(18) 0.0494(17) -0.0100(13) -0.0088(13) -0.0165(13)
O3 0.0500(16) 0.0358(15) 0.0527(17) 0.0012(13) -0.0038(13) -0.0119(12)
O4 0.0485(15) 0.0498(16) 0.0313(13) -0.0159(12) 0.0055(11) -0.0150(12)
O5 0.0433(15) 0.0425(15) 0.0386(14) -0.0022(12) -0.0038(11) -0.0090(12)
O6 0.0538(16) 0.0446(16) 0.0332(14) -0.0005(12) -0.0011(11) -0.0158(13)
O7 0.0576(17) 0.0390(15) 0.0331(14) -0.0001(11) -0.0095(12) -0.0204(12)
O8 0.0485(15) 0.0449(16) 0.0366(14) -0.0120(12) 0.0053(11) -0.0140(12)
O9 0.0458(15) 0.0371(15) 0.0441(15) 0.0018(12) -0.0018(12) -0.0128(12)
O10 0.0332(13) 0.0385(14) 0.0319(13) -0.0059(10) -0.0021(10) -0.0166(11)
O11 0.0561(17) 0.0576(19) 0.0461(16) -0.0119(14) -0.0058(13) 0.0002(15)
O12 0.0648(19) 0.0567(19) 0.0423(16) 0.0203(14) 0.0159(14) 0.0133(15)
Zn1 0.0450(3) 0.0388(3) 0.0301(2) -0.00153(17) -0.00226(16) -0.01698(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
C1 C2 1.363(5) . ?
C1 C6 1.411(5) . ?
C1 C8 1.487(4) . ?
C2 C3 1.389(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.382(5) . ?
C3 C7 1.490(5) . ?
C4 C5 1.412(5) . ?
C4 H4 0.9300 . ?
C5 O5 1.364(4) . ?
C5 C6 1.367(5) . ?
C6 H6 0.9300 . ?
C7 O4 1.284(4) . ?
C7 O3 1.342(4) . ?
C8 O1 1.221(5) . ?
C8 O2 1.276(5) . ?
C9 O5 1.445(5) . ?
C9 C10 1.507(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.355(5) . ?
C10 C12 1.420(6) 2 ?
C11 C12 1.411(5) . ?
C11 H11 0.9300 . ?
C12 C10 1.420(6) 2 ?
C12 H12 0.9300 . ?
C13 O6 1.217(4) . ?
C13 O7 1.233(4) . ?
C13 C14 1.518(5) . ?
C14 C15 1.362(5) . ?
C14 C19 1.386(5) . ?
C15 C16 1.425(5) . ?
C15 H15 0.9300 . ?
C16 O10 1.332(4) . ?
C16 C17 1.411(5) . ?
C17 C18 1.390(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.376(5) . ?
C18 C20 1.502(4) . ?
C19 H19 0.9300 . ?
C20 O8 1.287(4) . ?
C20 O9 1.330(4) . ?
C21 O10 1.473(4) . ?
C21 C22 1.475(5) . ?
C21 H21A 0.9700 . ?
C21 H22B 0.9700 . ?
C22 C24 1.374(6) 2_665 ?
C22 C23 1.399(6) . ?
C23 C24 1.398(5) . ?
C23 H23 0.9300 . ?
C24 C22 1.374(6) 2_665 ?
C24 H24 0.9300 . ?
O2 Zn1 1.951(3) . ?
O3 H3A 0.9600 . ?
O6 Zn1 1.964(3) . ?
O7 Zn1 1.940(3) 2_666 ?
O9 H9C 0.9600 . ?
O11 Zn1 2.168(3) . ?
O11 H11B 0.8501 . ?
O11 H11C 0.8501 . ?
O12 Zn1 2.117(3) . ?
O12 H12D 0.9599 . ?
O12 H12F 0.9600 . ?
Zn1 O7 1.940(3) 2_666 ?

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
C2 C1 C6 118.9(3) . . ?
C2 C1 C8 121.2(3) . . ?
C6 C1 C8 120.0(3) . . ?
C1 C2 C3 120.3(3) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
C4 C3 C2 121.8(3) . . ?
C4 C3 C7 118.4(3) . . ?
C2 C3 C7 119.6(3) . . ?
C3 C4 C5 117.5(3) . . ?
C3 C4 H4 121.2 . . ?
C5 C4 H4 121.2 . . ?
O5 C5 C6 114.6(3) . . ?
O5 C5 C4 124.8(3) . . ?
C6 C5 C4 120.5(3) . . ?
C5 C6 C1 120.8(3) . . ?
C5 C6 H6 119.6 . . ?
C1 C6 H6 119.6 . . ?
O4 C7 O3 126.8(3) . . ?
O4 C7 C3 117.6(3) . . ?
O3 C7 C3 115.5(3) . . ?
O1 C8 O2 122.8(3) . . ?
O1 C8 C1 121.8(3) . . ?
O2 C8 C1 115.4(3) . . ?
O5 C9 C10 114.1(3) . . ?
O5 C9 H9A 108.7 . . ?
C10 C9 H9A 108.7 . . ?
O5 C9 H9B 108.7 . . ?
C10 C9 H9B 108.7 . . ?
H9A C9 H9B 107.6 . . ?
C11 C10 C12 120.2(4) . 2 ?
C11 C10 C9 119.1(4) . . ?
C12 C10 C9 120.6(3) 2 . ?
C10 C11 C12 120.3(4) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C11 C12 C10 119.5(3) . 2 ?
C11 C12 H12 120.3 . . ?
C10 C12 H12 120.3 2 . ?
O6 C13 O7 126.3(3) . . ?
O6 C13 C14 116.6(3) . . ?
O7 C13 C14 117.2(3) . . ?
C15 C14 C19 121.0(3) . . ?
C15 C14 C13 119.2(3) . . ?
C19 C14 C13 119.7(3) . . ?
C14 C15 C16 120.3(3) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
O10 C16 C17 114.8(3) . . ?
O10 C16 C15 126.1(3) . . ?
C17 C16 C15 119.1(3) . . ?
C18 C17 C16 118.0(3) . . ?
C18 C17 H17 121.0 . . ?
C16 C17 H17 121.0 . . ?
C19 C18 C17 122.7(3) . . ?
C19 C18 C20 119.1(3) . . ?
C17 C18 C20 118.3(3) . . ?
C18 C19 C14 119.0(3) . . ?
C18 C19 H19 120.5 . . ?
C14 C19 H19 120.5 . . ?
O8 C20 O9 127.4(3) . . ?
O8 C20 C18 117.1(3) . . ?
O9 C20 C18 115.5(3) . . ?
O10 C21 C22 107.2(3) . . ?
O10 C21 H21A 110.3 . . ?
C22 C21 H21A 110.3 . . ?
O10 C21 H22B 110.3 . . ?
C22 C21 H22B 110.3 . . ?
H21A C21 H22B 108.5 . . ?
C24 C22 C23 117.7(4) 2_665 . ?
C24 C22 C21 121.7(3) 2_665 . ?
C23 C22 C21 120.7(4) . . ?
C24 C23 C22 121.9(4) . . ?
C24 C23 H23 119.1 . . ?
C22 C23 H23 119.1 . . ?
C22 C24 C23 120.4(4) 2_665 . ?
C22 C24 H24 119.8 2_665 . ?
C23 C24 H24 119.8 . . ?
C8 O2 Zn1 117.6(2) . . ?
C7 O3 H3A 104.6 . . ?
C5 O5 C9 117.9(3) . . ?
C13 O6 Zn1 146.6(3) . . ?
C13 O7 Zn1 130.5(2) . 2_666 ?
C20 O9 H9C 105.0 . . ?
C16 O10 C21 118.7(3) . . ?
Zn1 O11 H11B 105.1 . . ?
Zn1 O11 H11C 106.4 . . ?
H11B O11 H11C 106.5 . . ?
Zn1 O12 H12D 109.1 . . ?
Zn1 O12 H12F 109.7 . . ?
H12D O12 H12F 109.5 . . ?
O7 Zn1 O2 129.96(11) 2_666 . ?
O7 Zn1 O6 135.10(11) 2_666 . ?
O2 Zn1 O6 94.89(12) . . ?
O7 Zn1 O12 86.68(12) 2_666 . ?
O2 Zn1 O12 95.66(13) . . ?
O6 Zn1 O12 86.90(12) . . ?
O7 Zn1 O11 88.75(12) 2_666 . ?
O2 Zn1 O11 91.50(12) . . ?
O6 Zn1 O11 92.47(12) . . ?
O12 Zn1 O11 172.84(12) . . ?

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
C6 C1 C2 C3 2.4(6) . . . . ?
C8 C1 C2 C3 -178.0(4) . . . . ?
C1 C2 C3 C4 -3.7(6) . . . . ?
C1 C2 C3 C7 -178.5(3) . . . . ?
C2 C3 C4 C5 4.0(6) . . . . ?
C7 C3 C4 C5 178.8(3) . . . . ?
C3 C4 C5 O5 179.3(3) . . . . ?
C3 C4 C5 C6 -3.1(6) . . . . ?
O5 C5 C6 C1 179.8(3) . . . . ?
C4 C5 C6 C1 2.0(6) . . . . ?
C2 C1 C6 C5 -1.6(6) . . . . ?
C8 C1 C6 C5 178.8(4) . . . . ?
C4 C3 C7 O4 2.8(5) . . . . ?
C2 C3 C7 O4 177.7(3) . . . . ?
C4 C3 C7 O3 179.5(3) . . . . ?
C2 C3 C7 O3 -5.6(5) . . . . ?
C2 C1 C8 O1 -0.2(6) . . . . ?
C6 C1 C8 O1 179.4(4) . . . . ?
C2 C1 C8 O2 -179.9(4) . . . . ?
C6 C1 C8 O2 -0.2(5) . . . . ?
O5 C9 C10 C11 -161.5(3) . . . . ?
O5 C9 C10 C12 21.1(5) . . . 2 ?
C12 C10 C11 C12 0.0(6) 2 . . . ?
C9 C10 C11 C12 -177.3(3) . . . . ?
C10 C11 C12 C10 0.0(6) . . . 2 ?
O6 C13 C14 C15 2.5(6) . . . . ?
O7 C13 C14 C15 -177.8(4) . . . . ?
O6 C13 C14 C19 -178.6(4) . . . . ?
O7 C13 C14 C19 1.0(6) . . . . ?
C19 C14 C15 C16 -0.2(6) . . . . ?
C13 C14 C15 C16 178.6(3) . . . . ?
C14 C15 C16 O10 -179.0(3) . . . . ?
C14 C15 C16 C17 -0.1(5) . . . . ?
O10 C16 C17 C18 179.4(3) . . . . ?
C15 C16 C17 C18 0.4(5) . . . . ?
C16 C17 C18 C19 -0.4(5) . . . . ?
C16 C17 C18 C20 179.5(3) . . . . ?
C17 C18 C19 C14 0.2(6) . . . . ?
C20 C18 C19 C14 -179.7(3) . . . . ?
C15 C14 C19 C18 0.1(6) . . . . ?
C13 C14 C19 C18 -178.7(3) . . . . ?
C19 C18 C20 O8 0.0(5) . . . . ?
C17 C18 C20 O8 -179.9(3) . . . . ?
C19 C18 C20 O9 178.8(3) . . . . ?
C17 C18 C20 O9 -1.1(5) . . . . ?
O10 C21 C22 C24 58.6(5) . . . 2_665 ?
O10 C21 C22 C23 -121.5(4) . . . . ?
C24 C22 C23 C24 1.7(7) 2_665 . . . ?
C21 C22 C23 C24 -178.2(4) . . . . ?
C22 C23 C24 C22 -1.7(7) . . . 2_665 ?
O1 C8 O2 Zn1 6.3(5) . . . . ?
C1 C8 O2 Zn1 -174.1(2) . . . . ?
C6 C5 O5 C9 169.0(3) . . . . ?
C4 C5 O5 C9 -13.3(5) . . . . ?
C10 C9 O5 C5 78.7(4) . . . . ?
O7 C13 O6 Zn1 17.8(8) . . . . ?
C14 C13 O6 Zn1 -162.6(3) . . . . ?
O6 C13 O7 Zn1 -3.9(6) . . . 2_666 ?
C14 C13 O7 Zn1 176.4(3) . . . 2_666 ?
C17 C16 O10 C21 176.4(3) . . . . ?
C15 C16 O10 C21 -4.7(5) . . . . ?
C22 C21 O10 C16 -179.7(3) . . . . ?
C8 O2 Zn1 O7 -7.2(4) . . . 2_666 ?
C8 O2 Zn1 O6 170.5(3) . . . . ?
C8 O2 Zn1 O12 83.2(3) . . . . ?
C8 O2 Zn1 O11 -96.8(3) . . . . ?
C13 O6 Zn1 O7 -20.5(6) . . . 2_666 ?
C13 O6 Zn1 O2 161.9(5) . . . . ?
C13 O6 Zn1 O12 -102.6(5) . . . . ?
C13 O6 Zn1 O11 70.2(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.981
_refine_diff_density_max         0.390
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.073

#===END

data_2
_database_code_depnum_ccdc_archive 'CCDC 825200'
#TrackingRef 'web_deposit_cif_file_0_Hong-BinDu_1305116334.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C72 H64 Co2 O37'
_chemical_formula_weight         1639.09

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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   p_-1

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

_cell_length_a                   8.718(3)
_cell_length_b                   10.699(4)
_cell_length_c                   21.624(8)
_cell_angle_alpha                93.194(5)
_cell_angle_beta                 100.816(5)
_cell_angle_gamma                112.086(5)
_cell_volume                     1818.0(11)
_cell_formula_units_Z            1
_cell_measurement_temperature    291(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      1.94
_cell_measurement_theta_max      26.00

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             846
_exptl_absorpt_coefficient_mu    0.555
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8601
_exptl_absorpt_correction_T_max  0.8876
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      291(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart Apex CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9981
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_av_sigmaI/netI    0.0536
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.94
_diffrn_reflns_theta_max         26.00
_reflns_number_total             7003
_reflns_number_gt                5074
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2000)'
_computing_cell_refinement       SMART
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  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^)+(0.0594P)^2^+1.4434P] 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     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7003
_refine_ls_number_parameters     493
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0841
_refine_ls_R_factor_gt           0.0609
_refine_ls_wR_factor_ref         0.1402
_refine_ls_wR_factor_gt          0.1343
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_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
C1 C 0.2052(5) 0.3619(4) 0.15060(16) 0.0401(8) Uani 1 1 d . . .
C2 C 0.1785(4) 0.4689(3) 0.18870(15) 0.0325(7) Uani 1 1 d . . .
C3 C 0.1037(5) 0.5449(3) 0.15561(16) 0.0388(8) Uani 1 1 d . . .
H3 H 0.0767 0.5317 0.1114 0.047 Uiso 1 1 calc R . .
C4 C 0.0685(4) 0.6437(3) 0.19007(15) 0.0346(7) Uani 1 1 d . . .
C5 C 0.1100(5) 0.6625(4) 0.25654(16) 0.0410(8) Uani 1 1 d . . .
H5 H 0.0852 0.7256 0.2796 0.049 Uiso 1 1 calc R . .
C6 C 0.1891(5) 0.5847(4) 0.28742(17) 0.0439(9) Uani 1 1 d . . .
C7 C 0.2216(5) 0.4859(4) 0.25451(18) 0.0468(9) Uani 1 1 d . . .
H7 H 0.2708 0.4325 0.2760 0.056 Uiso 1 1 calc R . .
C8 C -0.0083(5) 0.7266(3) 0.15382(16) 0.0400(8) Uani 1 1 d . . .
C9 C 0.3327(5) 0.5521(4) 0.38753(17) 0.0455(9) Uani 1 1 d . . .
H9A H 0.4300 0.5627 0.3695 0.055 Uiso 1 1 calc R . .
H9B H 0.2667 0.4556 0.3861 0.055 Uiso 1 1 calc R . .
C10 C 0.3908(3) 0.6228(2) 0.45542(7) 0.0433(8) Uani 1 1 d G . .
C11 C 0.5079(3) 0.7572(2) 0.46931(8) 0.0501(10) Uani 1 1 d G . .
H11 H 0.5481 0.8039 0.4369 0.060 Uiso 1 1 calc R . .
C12 C 0.5649(3) 0.82177(17) 0.53173(10) 0.0452(9) Uani 1 1 d G . .
H12 H 0.6432 0.9117 0.5410 0.054 Uiso 1 1 calc R . .
C13 C 0.5047(3) 0.7520(2) 0.58024(7) 0.0413(8) Uani 1 1 d G . .
C14 C 0.3876(3) 0.6176(2) 0.56635(9) 0.0410(8) Uani 1 1 d G . .
H14 H 0.3474 0.5710 0.5988 0.049 Uiso 1 1 calc R . .
C15 C 0.3306(3) 0.55306(17) 0.50393(10) 0.0431(8) Uani 1 1 d G . .
H15 H 0.2523 0.4632 0.4946 0.052 Uiso 1 1 calc R . .
C16 C 0.5672(5) 0.8195(4) 0.64804(16) 0.0440(9) Uani 1 1 d . . .
H16A H 0.5192 0.7557 0.6763 0.053 Uiso 1 1 calc R . .
H16B H 0.6901 0.8533 0.6605 0.053 Uiso 1 1 calc R . .
C17 C 0.5320(5) 0.9974(4) 0.70879(17) 0.0456(9) Uani 1 1 d . . .
C18 C 0.4701(5) 1.0996(3) 0.70786(16) 0.0404(8) Uani 1 1 d . . .
H18 H 0.4254 1.1215 0.6695 0.049 Uiso 1 1 calc R . .
C19 C 0.4762(5) 1.1681(3) 0.76502(15) 0.0385(8) Uani 1 1 d . . .
C20 C 0.5463(4) 1.1389(3) 0.82329(16) 0.0344(7) Uani 1 1 d . . .
H20 H 0.5511 1.1867 0.8614 0.041 Uiso 1 1 calc R . .
C21 C 0.6086(4) 1.0370(3) 0.82297(15) 0.0352(7) Uani 1 1 d . . .
C22 C 0.6064(5) 0.9672(4) 0.76581(17) 0.0463(9) Uani 1 1 d . . .
H22 H 0.6534 0.9023 0.7659 0.056 Uiso 1 1 calc R . .
C23 C 0.4153(5) 1.2808(4) 0.76479(17) 0.0412(8) Uani 1 1 d . . .
C24 C 0.6807(5) 1.0037(4) 0.88444(17) 0.0404(8) Uani 1 1 d . . .
C25 C 0.8324(5) 1.0675(4) 1.12028(16) 0.0407(8) Uani 1 1 d . . .
C26 C 0.8411(5) 1.1436(4) 1.18323(18) 0.0447(9) Uani 1 1 d . . .
C27 C 0.7753(5) 1.2441(3) 1.18139(16) 0.0396(8) Uani 1 1 d . . .
H27 H 0.7281 1.2639 1.1429 0.047 Uiso 1 1 calc R . .
C28 C 0.7820(5) 1.3134(3) 1.23838(15) 0.0366(8) Uani 1 1 d . . .
C29 C 0.8456(5) 1.2813(4) 1.29743(16) 0.0418(8) Uani 1 1 d . . .
H29 H 0.8475 1.3268 1.3357 0.050 Uiso 1 1 calc R . .
C30 C 0.9058(5) 1.1777(4) 1.29556(16) 0.0464(9) Uani 1 1 d . . .
C31 C 0.9032(5) 1.1091(4) 1.23957(17) 0.0459(9) Uani 1 1 d . . .
H31 H 0.9432 1.0398 1.2400 0.055 Uiso 1 1 calc R . .
C32 C 0.7199(4) 1.4249(3) 1.23772(16) 0.0372(8) Uani 1 1 d . . .
C33 C 0.9278(5) 1.1669(4) 1.40769(17) 0.0443(9) Uani 1 1 d . . .
H33A H 0.8085 1.1518 1.4002 0.053 Uiso 1 1 calc R . .
H33B H 0.9949 1.2620 1.4245 0.053 Uiso 1 1 calc R . .
C34 C 0.9658(5) 1.0777(4) 1.45432(17) 0.0468(9) Uani 1 1 d . . .
C35 C 0.9548(5) 0.9509(4) 1.43501(17) 0.0424(8) Uani 1 1 d . . .
H35 H 0.9300 0.9186 1.3920 0.051 Uiso 1 1 calc R . .
C36 C 0.9812(5) 0.8706(4) 1.48055(18) 0.0461(9) Uani 1 1 d . . .
H36 H 0.9635 0.7808 1.4678 0.055 Uiso 1 1 calc R . .
Co1 Co 0.79349(7) 0.98210(5) 1.00042(2) 0.04012(15) Uani 1 1 d . . .
O1 O 0.2675(3) 0.2868(2) 0.18395(10) 0.0393(5) Uani 1 1 d . . .
H1A H 0.1971 0.1924 0.1692 0.059 Uiso 1 1 d R . .
O2 O 0.1711(3) 0.3462(3) 0.09307(11) 0.0437(6) Uani 1 1 d . . .
O3 O -0.0486(3) 0.7087(3) 0.09647(11) 0.0445(6) Uani 1 1 d . . .
O4 O -0.0337(3) 0.8171(2) 0.18935(11) 0.0438(6) Uani 1 1 d . . .
H4C H -0.1411 0.8203 0.1710 0.066 Uiso 1 1 d R . .
O5 O 0.2303(3) 0.6144(3) 0.35234(12) 0.0462(6) Uani 1 1 d . . .
O6 O 0.5127(3) 0.9287(3) 0.65050(12) 0.0442(6) Uani 1 1 d . . .
O7 O 0.3470(3) 1.3015(3) 0.71021(11) 0.0447(6) Uani 1 1 d . . .
O8 O 0.4317(3) 1.3449(3) 0.81739(12) 0.0492(6) Uani 1 1 d . . .
H8A H 0.4077 1.4239 0.8097 0.074 Uiso 1 1 d R . .
O9 O 0.7001(3) 1.0793(3) 0.93414(11) 0.0418(6) Uani 1 1 d . . .
O10 O 0.7271(3) 0.9074(3) 0.88765(11) 0.0413(6) Uani 1 1 d . . .
O11 O 0.7924(3) 1.1130(2) 1.07085(11) 0.0418(6) Uani 1 1 d . . .
O12 O 0.8662(3) 0.9651(3) 1.11869(12) 0.0477(6) Uani 1 1 d . . .
O13 O 0.6726(3) 1.4557(3) 1.18427(11) 0.0424(6) Uani 1 1 d . . .
O14 O 0.7210(3) 1.4820(3) 1.29119(11) 0.0443(6) Uani 1 1 d . . .
H14C H 0.6381 1.5217 1.2844 0.066 Uiso 1 1 d R . .
O15 O 0.9676(3) 1.1345(2) 1.35093(10) 0.0381(5) Uani 1 1 d . . .
O1W O 0.9393(3) 0.8645(2) 1.00183(10) 0.0405(6) Uani 1 1 d . . .
H1X H 0.9551 0.8397 1.0383 0.049 Uiso 1 1 d R . .
H1Y H 0.8873 0.7945 0.9739 0.049 Uiso 1 1 d R . .
O2W O 0.5238(3) 0.7926(3) 1.00003(12) 0.0439(6) Uani 1 1 d . . .
H2X H 0.5373 0.8247 0.9654 0.053 Uiso 1 1 d R . .
H2Y H 0.5169 0.8364 1.0327 0.053 Uiso 1 1 d R . .
O3W O 0.5313(7) 0.5495(5) 1.0007(3) 0.0537(14) Uani 0.50 1 d P . .
H3X H 0.5493 0.5886 0.9681 0.064 Uiso 0.50 1 d PR . .
H3Y H 0.5485 0.6056 1.0332 0.064 Uiso 0.50 1 d PR . .
O4W O 0.0008(4) 0.4597(2) 0.00084(15) 0.0496(7) Uani 1 1 d . . .
H4X H 0.1016 0.4677 0.0007 0.060 Uiso 1 1 d R . .
H4Y H -0.0451 0.3940 0.0206 0.060 Uiso 1 1 d R . .

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
C1 0.040(2) 0.0388(19) 0.0330(18) -0.0047(14) 0.0014(14) 0.0114(16)
C2 0.0296(17) 0.0324(17) 0.0318(16) 0.0028(13) 0.0036(13) 0.0099(14)
C3 0.048(2) 0.0305(17) 0.0300(16) 0.0041(13) 0.0061(14) 0.0079(15)
C4 0.0343(18) 0.0347(17) 0.0343(17) 0.0026(13) 0.0107(14) 0.0118(14)
C5 0.049(2) 0.0400(19) 0.0332(18) -0.0016(15) 0.0079(15) 0.0183(17)
C6 0.038(2) 0.045(2) 0.041(2) 0.0008(16) 0.0039(16) 0.0115(17)
C7 0.050(2) 0.042(2) 0.040(2) 0.0041(16) 0.0038(17) 0.0119(18)
C8 0.047(2) 0.0336(18) 0.0355(19) 0.0019(14) 0.0094(15) 0.0116(16)
C9 0.041(2) 0.048(2) 0.0401(19) -0.0035(16) -0.0064(15) 0.0179(17)
C10 0.039(2) 0.041(2) 0.045(2) 0.0025(16) 0.0082(16) 0.0123(16)
C11 0.049(2) 0.045(2) 0.0385(19) -0.0139(16) 0.0113(17) 0.0015(18)
C12 0.048(2) 0.049(2) 0.0337(18) 0.0058(16) 0.0132(16) 0.0116(18)
C13 0.044(2) 0.048(2) 0.0261(16) -0.0014(14) 0.0045(14) 0.0145(17)
C14 0.040(2) 0.047(2) 0.0341(17) 0.0022(15) 0.0186(15) 0.0121(16)
C15 0.046(2) 0.0400(19) 0.0400(19) -0.0035(15) 0.0102(16) 0.0151(17)
C16 0.049(2) 0.045(2) 0.0307(17) -0.0150(15) -0.0028(15) 0.0185(17)
C17 0.051(2) 0.040(2) 0.0387(19) 0.0009(15) 0.0052(16) 0.0130(17)
C18 0.052(2) 0.0369(19) 0.0291(17) 0.0049(14) 0.0090(15) 0.0141(16)
C19 0.051(2) 0.0320(17) 0.0281(16) 0.0017(13) 0.0048(15) 0.0136(15)
C20 0.0286(17) 0.0385(18) 0.0351(17) 0.0076(14) 0.0018(13) 0.0142(14)
C21 0.0346(18) 0.0375(18) 0.0332(17) 0.0060(14) 0.0058(14) 0.0145(15)
C22 0.049(2) 0.040(2) 0.043(2) -0.0016(16) 0.0031(17) 0.0152(17)
C23 0.047(2) 0.0386(19) 0.0358(18) 0.0074(15) 0.0064(15) 0.0157(16)
C24 0.0365(19) 0.042(2) 0.041(2) 0.0061(16) 0.0040(15) 0.0165(16)
C25 0.040(2) 0.044(2) 0.0357(19) 0.0004(16) 0.0074(15) 0.0148(16)
C26 0.041(2) 0.049(2) 0.044(2) 0.0063(17) 0.0144(16) 0.0164(17)
C27 0.050(2) 0.0365(18) 0.0276(16) 0.0023(13) 0.0117(15) 0.0113(16)
C28 0.0426(19) 0.0342(18) 0.0311(17) 0.0078(14) 0.0104(14) 0.0115(15)
C29 0.055(2) 0.0360(18) 0.0286(17) 0.0099(14) 0.0056(15) 0.0121(17)
C30 0.054(2) 0.054(2) 0.0272(17) 0.0132(16) 0.0057(16) 0.0176(19)
C31 0.049(2) 0.038(2) 0.043(2) 0.0001(16) 0.0009(17) 0.0137(17)
C32 0.042(2) 0.0302(17) 0.0364(18) 0.0028(14) 0.0101(15) 0.0110(15)
C33 0.050(2) 0.045(2) 0.0385(19) 0.0124(16) 0.0104(16) 0.0186(18)
C34 0.052(2) 0.051(2) 0.0348(19) 0.0130(16) 0.0169(17) 0.0130(18)
C35 0.0379(19) 0.051(2) 0.0323(17) 0.0057(15) 0.0027(14) 0.0129(17)
C36 0.049(2) 0.041(2) 0.047(2) 0.0072(16) 0.0118(17) 0.0161(17)
Co1 0.0495(3) 0.0381(3) 0.0277(2) 0.00225(18) 0.0049(2) 0.0138(2)
O1 0.0456(14) 0.0413(13) 0.0295(12) 0.0072(10) 0.0075(10) 0.0156(11)
O2 0.0479(15) 0.0447(14) 0.0317(13) -0.0037(10) 0.0003(11) 0.0161(12)
O3 0.0466(15) 0.0542(15) 0.0307(13) 0.0124(11) 0.0085(11) 0.0168(12)
O4 0.0420(14) 0.0435(14) 0.0401(13) -0.0027(11) 0.0028(11) 0.0146(12)
O5 0.0467(15) 0.0456(15) 0.0428(14) -0.0045(11) 0.0041(11) 0.0186(12)
O6 0.0437(15) 0.0452(14) 0.0418(14) 0.0027(11) 0.0053(11) 0.0178(12)
O7 0.0482(15) 0.0470(14) 0.0338(13) 0.0106(11) -0.0010(11) 0.0173(12)
O8 0.0456(15) 0.0521(16) 0.0473(15) 0.0006(12) 0.0102(12) 0.0173(13)
O9 0.0398(14) 0.0458(14) 0.0341(13) 0.0015(11) 0.0003(10) 0.0147(11)
O10 0.0491(15) 0.0455(14) 0.0348(12) 0.0188(11) 0.0160(11) 0.0200(12)
O11 0.0427(14) 0.0395(13) 0.0425(14) 0.0045(11) 0.0112(11) 0.0149(11)
O12 0.0464(15) 0.0388(14) 0.0512(15) -0.0105(11) 0.0045(12) 0.0149(12)
O13 0.0409(14) 0.0527(15) 0.0329(13) 0.0146(11) 0.0107(10) 0.0154(12)
O14 0.0515(16) 0.0454(14) 0.0371(13) 0.0076(11) 0.0132(11) 0.0184(12)
O15 0.0424(13) 0.0443(13) 0.0332(12) 0.0199(10) 0.0142(10) 0.0185(11)
O1W 0.0486(15) 0.0377(13) 0.0270(11) -0.0006(10) 0.0036(10) 0.0108(11)
O2W 0.0481(15) 0.0465(14) 0.0419(14) 0.0134(11) 0.0146(11) 0.0206(12)
O3W 0.057(4) 0.055(4) 0.047(3) 0.004(3) 0.018(3) 0.018(3)
O4W 0.0484(14) 0.048(2) 0.0518(14) 0.0074(18) 0.0135(12) 0.0168(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
C1 O2 1.210(4) . ?
C1 O1 1.306(4) . ?
C1 C2 1.487(5) . ?
C2 C3 1.373(5) . ?
C2 C7 1.385(5) . ?
C3 C4 1.418(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.398(5) . ?
C4 C8 1.475(5) . ?
C5 C6 1.391(5) . ?
C5 H5 0.9300 . ?
C6 O5 1.370(4) . ?
C6 C7 1.386(6) . ?
C7 H7 0.9300 . ?
C8 O3 1.207(4) . ?
C8 O4 1.311(4) . ?
C9 O5 1.438(4) . ?
C9 C10 1.514(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.3900 . ?
C10 C15 1.3900 . ?
C11 C12 1.3900 . ?
C11 H11 0.9300 . ?
C12 C13 1.3900 . ?
C12 H12 0.9300 . ?
C13 C14 1.3900 . ?
C13 C16 1.501(3) . ?
C14 C15 1.3900 . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 O6 1.419(5) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 O6 1.372(4) . ?
C17 C18 1.389(5) . ?
C17 C22 1.395(5) . ?
C18 C19 1.383(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.399(5) . ?
C19 C23 1.488(5) . ?
C20 C21 1.390(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.401(5) . ?
C21 C24 1.482(5) . ?
C22 H22 0.9300 . ?
C23 O8 1.250(4) . ?
C23 O7 1.289(4) . ?
C24 O10 1.241(4) . ?
C24 O9 1.253(4) . ?
C25 O12 1.238(4) . ?
C25 O11 1.243(4) . ?
C25 C26 1.521(5) . ?
C26 C31 1.366(5) . ?
C26 C27 1.395(5) . ?
C27 C28 1.382(5) . ?
C27 H27 0.9300 . ?
C28 C29 1.408(5) . ?
C28 C32 1.484(5) . ?
C29 C30 1.394(6) . ?
C29 H29 0.9300 . ?
C30 C31 1.373(5) . ?
C30 O15 1.395(4) . ?
C31 H31 0.9300 . ?
C32 O13 1.257(4) . ?
C32 O14 1.274(4) . ?
C33 O15 1.396(4) . ?
C33 C34 1.502(5) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.359(6) . ?
C34 C36 1.407(5) 2_778 ?
C35 C36 1.386(5) . ?
C35 H35 0.9300 . ?
C36 C34 1.407(5) 2_778 ?
C36 H36 0.9300 . ?
Co1 O11 2.014(3) . ?
Co1 O9 2.040(2) . ?
Co1 O1W 2.096(3) . ?
Co1 O1W 2.302(3) 2_777 ?
O1 H1A 0.9600 . ?
O4 H4C 0.9600 . ?
O8 H8A 0.9600 . ?
O14 H14C 0.9600 . ?
O1W Co1 2.302(3) 2_777 ?
O1W H1X 0.8500 . ?
O1W H1Y 0.8500 . ?
O2W H2X 0.8501 . ?
O2W H2Y 0.8501 . ?
O3W O3W 0.987(10) 2_667 ?
O3W H3X 0.8499 . ?
O3W H3Y 0.8500 . ?
O4W O4W 0.871(5) 2_565 ?
O4W H4X 0.8500 . ?
O4W H4Y 0.8501 . ?

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 C1 O1 123.0(3) . . ?
O2 C1 C2 122.1(3) . . ?
O1 C1 C2 114.9(3) . . ?
C3 C2 C7 122.4(3) . . ?
C3 C2 C1 116.8(3) . . ?
C7 C2 C1 120.7(3) . . ?
C2 C3 C4 118.8(3) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
C5 C4 C3 120.0(3) . . ?
C5 C4 C8 121.8(3) . . ?
C3 C4 C8 118.1(3) . . ?
C6 C5 C4 118.6(3) . . ?
C6 C5 H5 120.7 . . ?
C4 C5 H5 120.7 . . ?
O5 C6 C7 123.8(3) . . ?
O5 C6 C5 114.1(3) . . ?
C7 C6 C5 122.1(3) . . ?
C2 C7 C6 118.1(4) . . ?
C2 C7 H7 121.0 . . ?
C6 C7 H7 121.0 . . ?
O3 C8 O4 123.5(3) . . ?
O3 C8 C4 122.3(3) . . ?
O4 C8 C4 114.1(3) . . ?
O5 C9 C10 107.1(3) . . ?
O5 C9 H9A 110.3 . . ?
C10 C9 H9A 110.3 . . ?
O5 C9 H9B 110.3 . . ?
C10 C9 H9B 110.3 . . ?
H9A C9 H9B 108.5 . . ?
C11 C10 C15 120.0 . . ?
C11 C10 C9 119.7(2) . . ?
C15 C10 C9 120.3(2) . . ?
C10 C11 C12 120.0 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C13 C12 C11 120.0 . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 C14 120.0 . . ?
C12 C13 C16 120.7(2) . . ?
C14 C13 C16 119.3(2) . . ?
C13 C14 C15 120.0 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 C10 120.0 . . ?
C14 C15 H15 120.0 . . ?
C10 C15 H15 120.0 . . ?
O6 C16 C13 105.8(3) . . ?
O6 C16 H16A 110.6 . . ?
C13 C16 H16A 110.6 . . ?
O6 C16 H16B 110.6 . . ?
C13 C16 H16B 110.6 . . ?
H16A C16 H16B 108.7 . . ?
O6 C17 C18 115.5(3) . . ?
O6 C17 C22 123.2(4) . . ?
C18 C17 C22 121.4(3) . . ?
C19 C18 C17 118.8(3) . . ?
C19 C18 H18 120.6 . . ?
C17 C18 H18 120.6 . . ?
C18 C19 C20 121.6(3) . . ?
C18 C19 C23 119.4(3) . . ?
C20 C19 C23 118.9(3) . . ?
C21 C20 C19 118.5(3) . . ?
C21 C20 H20 120.8 . . ?
C19 C20 H20 120.8 . . ?
C20 C21 C22 121.2(3) . . ?
C20 C21 C24 118.9(3) . . ?
C22 C21 C24 119.9(3) . . ?
C17 C22 C21 118.5(4) . . ?
C17 C22 H22 120.8 . . ?
C21 C22 H22 120.8 . . ?
O8 C23 O7 125.9(3) . . ?
O8 C23 C19 117.3(3) . . ?
O7 C23 C19 116.8(3) . . ?
O10 C24 O9 119.8(3) . . ?
O10 C24 C21 122.2(3) . . ?
O9 C24 C21 118.0(3) . . ?
O12 C25 O11 121.5(3) . . ?
O12 C25 C26 120.9(3) . . ?
O11 C25 C26 117.6(3) . . ?
C31 C26 C27 121.4(4) . . ?
C31 C26 C25 120.7(4) . . ?
C27 C26 C25 117.8(3) . . ?
C28 C27 C26 118.2(3) . . ?
C28 C27 H27 120.9 . . ?
C26 C27 H27 120.9 . . ?
C27 C28 C29 122.1(3) . . ?
C27 C28 C32 119.3(3) . . ?
C29 C28 C32 118.6(3) . . ?
C30 C29 C28 116.5(3) . . ?
C30 C29 H29 121.8 . . ?
C28 C29 H29 121.8 . . ?
C31 C30 C29 122.5(3) . . ?
C31 C30 O15 115.8(4) . . ?
C29 C30 O15 121.7(3) . . ?
C26 C31 C30 119.2(4) . . ?
C26 C31 H31 120.4 . . ?
C30 C31 H31 120.4 . . ?
O13 C32 O14 125.7(3) . . ?
O13 C32 C28 116.9(3) . . ?
O14 C32 C28 117.4(3) . . ?
O15 C33 C34 108.3(3) . . ?
O15 C33 H33A 110.0 . . ?
C34 C33 H33A 110.0 . . ?
O15 C33 H33B 110.0 . . ?
C34 C33 H33B 110.0 . . ?
H33A C33 H33B 108.4 . . ?
C35 C34 C36 119.7(4) . 2_778 ?
C35 C34 C33 121.8(3) . . ?
C36 C34 C33 118.6(4) 2_778 . ?
C34 C35 C36 118.9(3) . . ?
C34 C35 H35 120.6 . . ?
C36 C35 H35 120.6 . . ?
C35 C36 C34 121.2(4) . 2_778 ?
C35 C36 H36 119.4 . . ?
C34 C36 H36 119.4 2_778 . ?
O11 Co1 O9 90.47(11) . . ?
O11 Co1 O1W 129.06(10) . . ?
O9 Co1 O1W 135.02(10) . . ?
O11 Co1 O1W 87.77(10) . 2_777 ?
O9 Co1 O1W 87.26(10) . 2_777 ?
O1W Co1 O1W 75.55(11) . 2_777 ?
C1 O1 H1A 109.2 . . ?
C8 O4 H4C 109.4 . . ?
C6 O5 C9 117.6(3) . . ?
C17 O6 C16 118.5(3) . . ?
C23 O8 H8A 108.0 . . ?
C24 O9 Co1 100.0(2) . . ?
C25 O11 Co1 104.3(2) . . ?
C32 O14 H14C 108.2 . . ?
C30 O15 C33 119.3(3) . . ?
Co1 O1W Co1 104.45(10) . 2_777 ?
Co1 O1W H1X 109.4 . . ?
Co1 O1W H1X 102.5 2_777 . ?
Co1 O1W H1Y 109.5 . . ?
Co1 O1W H1Y 121.0 2_777 . ?
H1X O1W H1Y 109.5 . . ?
H2X O2W H2Y 124.1 . . ?
O3W O3W H3X 124.1 2_667 . ?
O3W O3W H3Y 121.8 2_667 . ?
H3X O3W H3Y 112.2 . . ?
O4W O4W H4X 107.0 2_565 . ?
O4W O4W H4Y 133.9 2_565 . ?
H4X O4W H4Y 109.5 . . ?

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
O2 C1 C2 C3 3.6(5) . . . . ?
O1 C1 C2 C3 -176.2(3) . . . . ?
O2 C1 C2 C7 -178.9(3) . . . . ?
O1 C1 C2 C7 1.3(5) . . . . ?
C7 C2 C3 C4 -0.4(5) . . . . ?
C1 C2 C3 C4 177.1(3) . . . . ?
C2 C3 C4 C5 0.1(5) . . . . ?
C2 C3 C4 C8 178.6(3) . . . . ?
C3 C4 C5 C6 1.4(5) . . . . ?
C8 C4 C5 C6 -177.1(3) . . . . ?
C4 C5 C6 O5 177.6(3) . . . . ?
C4 C5 C6 C7 -2.7(6) . . . . ?
C3 C2 C7 C6 -0.8(5) . . . . ?
C1 C2 C7 C6 -178.2(3) . . . . ?
O5 C6 C7 C2 -177.9(3) . . . . ?
C5 C6 C7 C2 2.4(6) . . . . ?
C5 C4 C8 O3 -178.0(3) . . . . ?
C3 C4 C8 O3 3.5(5) . . . . ?
C5 C4 C8 O4 -0.3(5) . . . . ?
C3 C4 C8 O4 -178.8(3) . . . . ?
O5 C9 C10 C11 -69.5(3) . . . . ?
O5 C9 C10 C15 112.1(3) . . . . ?
C15 C10 C11 C12 0.0 . . . . ?
C9 C10 C11 C12 -178.5(3) . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C11 C12 C13 C16 179.0(3) . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C16 C13 C14 C15 -179.0(3) . . . . ?
C13 C14 C15 C10 0.0 . . . . ?
C11 C10 C15 C14 0.0 . . . . ?
C9 C10 C15 C14 178.5(3) . . . . ?
C12 C13 C16 O6 64.1(3) . . . . ?
C14 C13 C16 O6 -116.9(3) . . . . ?
O6 C17 C18 C19 176.3(3) . . . . ?
C22 C17 C18 C19 -2.9(6) . . . . ?
C17 C18 C19 C20 1.4(5) . . . . ?
C17 C18 C19 C23 178.1(3) . . . . ?
C18 C19 C20 C21 -0.9(5) . . . . ?
C23 C19 C20 C21 -177.6(3) . . . . ?
C19 C20 C21 C22 1.8(5) . . . . ?
C19 C20 C21 C24 -179.0(3) . . . . ?
O6 C17 C22 C21 -175.4(3) . . . . ?
C18 C17 C22 C21 3.7(6) . . . . ?
C20 C21 C22 C17 -3.2(6) . . . . ?
C24 C21 C22 C17 177.7(3) . . . . ?
C18 C19 C23 O8 -176.1(3) . . . . ?
C20 C19 C23 O8 0.6(5) . . . . ?
C18 C19 C23 O7 5.2(5) . . . . ?
C20 C19 C23 O7 -178.0(3) . . . . ?
C20 C21 C24 O10 174.7(3) . . . . ?
C22 C21 C24 O10 -6.2(5) . . . . ?
C20 C21 C24 O9 -7.9(5) . . . . ?
C22 C21 C24 O9 171.2(3) . . . . ?
O12 C25 C26 C31 6.8(6) . . . . ?
O11 C25 C26 C31 -172.3(4) . . . . ?
O12 C25 C26 C27 -169.8(3) . . . . ?
O11 C25 C26 C27 11.1(5) . . . . ?
C31 C26 C27 C28 3.2(6) . . . . ?
C25 C26 C27 C28 179.7(3) . . . . ?
C26 C27 C28 C29 -2.9(5) . . . . ?
C26 C27 C28 C32 177.3(3) . . . . ?
C27 C28 C29 C30 1.5(5) . . . . ?
C32 C28 C29 C30 -178.7(3) . . . . ?
C28 C29 C30 C31 -0.4(6) . . . . ?
C28 C29 C30 O15 -178.3(3) . . . . ?
C27 C26 C31 C30 -2.1(6) . . . . ?
C25 C26 C31 C30 -178.5(4) . . . . ?
C29 C30 C31 C26 0.7(6) . . . . ?
O15 C30 C31 C26 178.7(3) . . . . ?
C27 C28 C32 O13 -3.9(5) . . . . ?
C29 C28 C32 O13 176.3(3) . . . . ?
C27 C28 C32 O14 176.8(3) . . . . ?
C29 C28 C32 O14 -3.0(5) . . . . ?
O15 C33 C34 C35 -29.6(5) . . . . ?
O15 C33 C34 C36 148.5(3) . . . 2_778 ?
C36 C34 C35 C36 5.9(6) 2_778 . . . ?
C33 C34 C35 C36 -176.0(4) . . . . ?
C34 C35 C36 C34 -6.0(7) . . . 2_778 ?
C7 C6 O5 C9 8.6(5) . . . . ?
C5 C6 O5 C9 -171.8(3) . . . . ?
C10 C9 O5 C6 168.2(3) . . . . ?
C18 C17 O6 C16 -177.6(3) . . . . ?
C22 C17 O6 C16 1.5(5) . . . . ?
C13 C16 O6 C17 171.2(3) . . . . ?
O10 C24 O9 Co1 -4.0(4) . . . . ?
C21 C24 O9 Co1 178.5(3) . . . . ?
O11 Co1 O9 C24 -175.9(2) . . . . ?
O1W Co1 O9 C24 30.1(3) . . . . ?
O1W Co1 O9 C24 96.4(2) 2_777 . . . ?
O12 C25 O11 Co1 1.7(4) . . . . ?
C26 C25 O11 Co1 -179.2(3) . . . . ?
O9 Co1 O11 C25 174.1(2) . . . . ?
O1W Co1 O11 C25 -29.3(3) . . . . ?
O1W Co1 O11 C25 -98.7(2) 2_777 . . . ?
C31 C30 O15 C33 -160.4(3) . . . . ?
C29 C30 O15 C33 17.6(5) . . . . ?
C34 C33 O15 C30 164.3(3) . . . . ?
O11 Co1 O1W Co1 -74.89(14) . . . 2_777 ?
O9 Co1 O1W Co1 70.88(15) . . . 2_777 ?
O1W Co1 O1W Co1 0.0 2_777 . . 2_777 ?

_diffrn_measured_fraction_theta_max 0.978
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.978
_refine_diff_density_max         0.586
_refine_diff_density_min         -0.591
_refine_diff_density_rms         0.059

#===END

data_3
_database_code_depnum_ccdc_archive 'CCDC 825201'
#TrackingRef 'web_deposit_cif_file_0_Hong-BinDu_1305116334.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H28 Cd3 O20'
_chemical_formula_weight         1261.90

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

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   p_-1

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

_cell_length_a                   9.862(6)
_cell_length_b                   10.381(6)
_cell_length_c                   18.348(11)
_cell_angle_alpha                100.222(8)
_cell_angle_beta                 104.613(7)
_cell_angle_gamma                91.281(8)
_cell_volume                     1784.3(19)
_cell_formula_units_Z            1
_cell_measurement_temperature    291(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      2.00
_cell_measurement_theta_max      26.00

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             620
_exptl_absorpt_coefficient_mu    0.939
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7789
_exptl_absorpt_correction_T_max  0.8200
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      291(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart Apex CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9509
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_sigmaI/netI    0.0829
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.00
_diffrn_reflns_theta_max         26.00
_reflns_number_total             6806
_reflns_number_gt                4198
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2000)'
_computing_cell_refinement       SMART
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  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.
;
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.027 -0.001 0.000 806 85 ' '

_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^)+(0.0500P)^2^+1.2200P] 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     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6806
_refine_ls_number_parameters     310
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0809
_refine_ls_R_factor_gt           0.0502
_refine_ls_wR_factor_ref         0.1218
_refine_ls_wR_factor_gt          0.1124
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_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
C1 C 0.6034(6) 0.3807(5) -0.2638(3) 0.0457(12) Uani 1 1 d . . .
C2 C 0.5874(6) 0.2474(5) -0.2946(3) 0.0519(14) Uani 1 1 d . . .
H2 H 0.5634 0.2178 -0.3474 0.062 Uiso 1 1 calc R . .
C3 C 0.6080(6) 0.1600(6) -0.2450(3) 0.0525(14) Uani 1 1 d . . .
C4 C 0.6426(6) 0.2014(6) -0.1666(3) 0.0510(13) Uani 1 1 d . . .
H4 H 0.6543 0.1414 -0.1338 0.061 Uiso 1 1 calc R . .
C5 C 0.6597(7) 0.3377(6) -0.1376(3) 0.0597(15) Uani 1 1 d . . .
C6 C 0.6378(6) 0.4290(5) -0.1855(3) 0.0525(14) Uani 1 1 d . . .
H6 H 0.6458 0.5187 -0.1659 0.063 Uiso 1 1 calc R . .
C7 C 0.5757(6) 0.4736(5) -0.3161(3) 0.0420(12) Uani 1 1 d . . .
C8 C 0.5950(6) 0.0144(6) -0.2769(3) 0.0523(14) Uani 1 1 d . . .
C9 C 0.8343(7) 0.4321(6) -0.0174(3) 0.0610(16) Uani 1 1 d . . .
H9A H 0.9036 0.3777 -0.0342 0.073 Uiso 1 1 calc R . .
H9B H 0.8409 0.5144 -0.0349 0.073 Uiso 1 1 calc R . .
C10 C 0.8731(4) 0.4596(4) 0.06400(15) 0.0536(14) Uani 1 1 d G . .
C11 C 0.8030(4) 0.5490(4) 0.1045(2) 0.0604(16) Uani 1 1 d G . .
H11 H 0.7268 0.5884 0.0783 0.073 Uiso 1 1 calc R . .
C12 C 0.8469(4) 0.5795(4) 0.1841(2) 0.0637(16) Uani 1 1 d G . .
H12 H 0.8000 0.6393 0.2111 0.076 Uiso 1 1 calc R . .
C13 C 0.9609(4) 0.5206(4) 0.22323(15) 0.0630(16) Uani 1 1 d G . .
C14 C 1.0309(4) 0.4312(4) 0.1828(2) 0.0684(18) Uani 1 1 d G . .
H14 H 1.1072 0.3918 0.2090 0.082 Uiso 1 1 calc R . .
C15 C 0.9870(4) 0.4007(4) 0.1032(2) 0.0616(16) Uani 1 1 d G . .
H15 H 1.0339 0.3409 0.0761 0.074 Uiso 1 1 calc R . .
C16 C 0.9994(7) 0.5639(6) 0.3042(3) 0.0602(16) Uani 1 1 d . . .
H16A H 1.0565 0.4988 0.3265 0.072 Uiso 1 1 calc R . .
H16B H 1.0593 0.6442 0.3154 0.072 Uiso 1 1 calc R . .
C17 C 0.9355(6) 0.6290(5) 0.4199(3) 0.0448(12) Uani 1 1 d . . .
C18 C 0.8369(6) 0.6550(5) 0.4610(3) 0.0491(13) Uani 1 1 d . . .
H18 H 0.7420 0.6484 0.4355 0.059 Uiso 1 1 calc R . .
C19 C 0.8796(6) 0.6920(6) 0.5421(3) 0.0487(13) Uani 1 1 d . . .
C20 C 1.0236(6) 0.7032(5) 0.5784(3) 0.0459(12) Uani 1 1 d . . .
H20 H 1.0535 0.7266 0.6316 0.055 Uiso 1 1 calc R . .
C21 C 1.1235(6) 0.6796(6) 0.5359(3) 0.0479(13) Uani 1 1 d . . .
C22 C 1.0797(6) 0.6438(6) 0.4558(3) 0.0518(13) Uani 1 1 d . . .
H22 H 1.1451 0.6300 0.4270 0.062 Uiso 1 1 calc R . .
C23 C 0.7745(5) 0.7182(5) 0.5883(3) 0.0445(12) Uani 1 1 d . . .
C24 C 1.2764(6) 0.6969(6) 0.5790(3) 0.0470(12) Uani 1 1 d . . .
Cd1 Cd 0.5000 0.5000 -0.5000 0.04770(16) Uani 1 2 d S . .
Cd2 Cd 0.55787(4) 0.76003(4) 0.65782(2) 0.04565(13) Uani 1 1 d . . .
O1 O 0.5486(4) 0.4367(4) -0.3860(2) 0.0504(9) Uani 1 1 d . . .
O2 O 0.5950(4) 0.5939(3) -0.2830(2) 0.0514(9) Uani 1 1 d . . .
O3 O 0.5570(4) -0.0204(3) -0.3481(2) 0.0482(9) Uani 1 1 d . . .
O4 O 0.6192(4) -0.0679(3) -0.2325(2) 0.0453(8) Uani 1 1 d . . .
O5 O 0.6974(4) 0.3683(4) -0.0560(2) 0.0569(10) Uani 1 1 d . . .
O6 O 0.8951(4) 0.5881(4) 0.3431(2) 0.0518(9) Uani 1 1 d . . .
O7 O 0.6490(3) 0.6869(3) 0.5538(2) 0.0428(8) Uani 1 1 d . . .
O8 O 0.8106(4) 0.7680(4) 0.6576(2) 0.0502(9) Uani 1 1 d . . .
O9 O 1.3189(4) 0.7549(3) 0.6460(2) 0.0516(9) Uani 1 1 d . . .
O10 O 1.3530(4) 0.6496(4) 0.5379(2) 0.0550(10) Uani 1 1 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
C1 0.062(3) 0.049(3) 0.038(3) 0.022(2) 0.024(2) 0.015(3)
C2 0.075(4) 0.039(3) 0.038(3) 0.002(2) 0.012(3) 0.001(3)
C3 0.061(4) 0.056(3) 0.045(3) 0.009(2) 0.020(3) 0.026(3)
C4 0.065(4) 0.053(3) 0.040(3) 0.020(2) 0.014(3) 0.005(3)
C5 0.077(4) 0.058(4) 0.044(3) 0.015(3) 0.012(3) 0.012(3)
C6 0.074(4) 0.034(3) 0.052(3) 0.017(2) 0.013(3) 0.022(3)
C7 0.064(3) 0.032(2) 0.039(3) 0.014(2) 0.023(2) 0.023(2)
C8 0.057(3) 0.047(3) 0.054(4) 0.010(3) 0.019(3) -0.016(3)
C9 0.072(4) 0.054(3) 0.057(4) 0.021(3) 0.010(3) 0.011(3)
C10 0.060(4) 0.045(3) 0.054(3) 0.010(3) 0.013(3) -0.023(3)
C11 0.061(4) 0.052(3) 0.064(4) 0.003(3) 0.015(3) -0.009(3)
C12 0.058(4) 0.059(4) 0.077(4) 0.007(3) 0.027(3) 0.009(3)
C13 0.059(4) 0.067(4) 0.060(4) 0.013(3) 0.008(3) 0.006(3)
C14 0.071(4) 0.080(5) 0.052(4) 0.009(3) 0.014(3) -0.007(4)
C15 0.071(4) 0.076(4) 0.049(3) 0.013(3) 0.034(3) 0.021(3)
C16 0.077(4) 0.043(3) 0.057(4) -0.009(3) 0.023(3) 0.012(3)
C17 0.052(3) 0.044(3) 0.044(3) 0.015(2) 0.018(2) 0.009(2)
C18 0.052(3) 0.050(3) 0.046(3) 0.006(2) 0.014(2) 0.011(3)
C19 0.046(3) 0.059(3) 0.043(3) 0.002(2) 0.020(2) 0.011(3)
C20 0.052(3) 0.055(3) 0.039(3) 0.026(2) 0.015(2) 0.016(3)
C21 0.050(3) 0.057(3) 0.036(3) 0.006(2) 0.012(2) 0.016(3)
C22 0.049(3) 0.065(4) 0.041(3) 0.007(3) 0.013(2) 0.004(3)
C23 0.035(3) 0.045(3) 0.051(3) 0.009(2) 0.008(2) -0.008(2)
C24 0.039(3) 0.058(3) 0.050(3) 0.017(3) 0.018(2) -0.004(2)
Cd1 0.0491(3) 0.0516(3) 0.0371(3) 0.0025(2) 0.0061(2) -0.0014(3)
Cd2 0.0562(3) 0.0390(2) 0.0417(2) 0.00466(15) 0.01459(18) 0.00681(17)
O1 0.062(2) 0.045(2) 0.043(2) 0.0069(16) 0.0135(18) -0.0100(18)
O2 0.065(2) 0.043(2) 0.041(2) 0.0069(16) 0.0029(18) 0.0086(18)
O3 0.062(2) 0.0357(18) 0.050(2) 0.0009(15) 0.0255(18) -0.0127(17)
O4 0.064(2) 0.0341(18) 0.044(2) 0.0098(15) 0.0223(17) 0.0143(16)
O5 0.069(3) 0.048(2) 0.046(2) 0.0105(17) -0.0006(19) 0.0045(19)
O6 0.067(2) 0.054(2) 0.040(2) 0.0090(17) 0.0232(18) 0.0148(19)
O7 0.0353(19) 0.0405(18) 0.050(2) -0.0035(15) 0.0161(16) -0.0098(14)
O8 0.057(2) 0.051(2) 0.042(2) -0.0026(17) 0.0194(17) 0.0072(18)
O9 0.047(2) 0.043(2) 0.057(2) 0.0125(17) -0.0056(17) 0.0129(16)
O10 0.055(2) 0.064(2) 0.051(2) 0.0199(19) 0.0146(18) 0.0100(19)

_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 C6 1.386(7) . ?
C1 C2 1.388(7) . ?
C1 C7 1.462(6) . ?
C2 C3 1.378(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.378(8) . ?
C3 C8 1.511(8) . ?
C4 C5 1.411(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.388(8) . ?
C5 O5 1.423(7) . ?
C6 H6 0.9300 . ?
C7 O1 1.229(6) . ?
C7 O2 1.276(6) . ?
C8 O3 1.248(7) . ?
C8 O4 1.268(7) . ?
C8 Cd2 2.675(6) 1_544 ?
C9 C10 1.420(7) . ?
C9 O5 1.440(7) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.3900 . ?
C10 C15 1.3900 . ?
C11 C12 1.3900 . ?
C11 H11 0.9300 . ?
C12 C13 1.3900 . ?
C12 H12 0.9300 . ?
C13 C14 1.3900 . ?
C13 C16 1.424(6) . ?
C14 C15 1.3900 . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 O6 1.396(7) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 O6 1.350(6) . ?
C17 C18 1.376(7) . ?
C17 C22 1.400(8) . ?
C18 C19 1.420(7) . ?
C18 H18 0.9300 . ?
C19 C20 1.400(8) . ?
C19 C23 1.497(7) . ?
C20 C21 1.404(7) . ?
C20 H20 0.9300 . ?
C21 C22 1.401(7) . ?
C21 C24 1.506(8) . ?
C22 H22 0.9300 . ?
C23 O8 1.241(6) . ?
C23 O7 1.245(6) . ?
C23 Cd2 2.756(5) . ?
C24 O9 1.232(6) . ?
C24 O10 1.246(6) . ?
Cd1 O1 2.243(4) . ?
Cd1 O1 2.243(4) 2_664 ?
Cd1 O10 2.285(4) 1_454 ?
Cd1 O10 2.285(4) 2_765 ?
Cd1 O7 2.315(3) 1_554 ?
Cd1 O7 2.315(3) 2_665 ?
Cd2 O2 2.186(4) 1_556 ?
Cd2 O3 2.301(4) 1_566 ?
Cd2 O9 2.310(4) 1_455 ?
Cd2 O7 2.326(3) . ?
Cd2 O4 2.381(4) 1_566 ?
Cd2 O8 2.493(4) . ?
Cd2 O10 2.645(4) 1_455 ?
Cd2 C8 2.675(6) 1_566 ?
O2 Cd2 2.186(4) 1_554 ?
O3 Cd2 2.301(4) 1_544 ?
O4 Cd2 2.381(3) 1_544 ?
O7 Cd1 2.315(3) 1_556 ?
O9 Cd2 2.310(4) 1_655 ?
O10 Cd1 2.285(4) 1_656 ?
O10 Cd2 2.645(4) 1_655 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 C1 C2 122.7(5) . . ?
C6 C1 C7 118.7(5) . . ?
C2 C1 C7 118.5(5) . . ?
C3 C2 C1 118.4(5) . . ?
C3 C2 H2 120.8 . . ?
C1 C2 H2 120.8 . . ?
C2 C3 C4 121.9(5) . . ?
C2 C3 C8 119.6(5) . . ?
C4 C3 C8 118.5(5) . . ?
C3 C4 C5 118.0(5) . . ?
C3 C4 H4 121.0 . . ?
C5 C4 H4 121.0 . . ?
C6 C5 C4 122.0(5) . . ?
C6 C5 O5 125.2(5) . . ?
C4 C5 O5 112.8(5) . . ?
C1 C6 C5 117.0(5) . . ?
C1 C6 H6 121.5 . . ?
C5 C6 H6 121.5 . . ?
O1 C7 O2 123.8(5) . . ?
O1 C7 C1 121.5(5) . . ?
O2 C7 C1 114.3(4) . . ?
O3 C8 O4 122.0(5) . . ?
O3 C8 C3 117.1(5) . . ?
O4 C8 C3 120.9(5) . . ?
O3 C8 Cd2 59.2(3) . 1_544 ?
O4 C8 Cd2 62.8(3) . 1_544 ?
C3 C8 Cd2 175.8(4) . 1_544 ?
C10 C9 O5 117.9(5) . . ?
C10 C9 H9A 107.8 . . ?
O5 C9 H9A 107.8 . . ?
C10 C9 H9B 107.8 . . ?
O5 C9 H9B 107.8 . . ?
H9A C9 H9B 107.2 . . ?
C11 C10 C15 120.0 . . ?
C11 C10 C9 120.9(4) . . ?
C15 C10 C9 119.1(4) . . ?
C10 C11 C12 120.0 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C13 C12 C11 120.0 . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 C14 120.0 . . ?
C12 C13 C16 114.7(4) . . ?
C14 C13 C16 125.2(4) . . ?
C15 C14 C13 120.0 . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C10 120.0 . . ?
C14 C15 H15 120.0 . . ?
C10 C15 H15 120.0 . . ?
O6 C16 C13 119.7(5) . . ?
O6 C16 H16A 107.4 . . ?
C13 C16 H16A 107.4 . . ?
O6 C16 H16B 107.4 . . ?
C13 C16 H16B 107.4 . . ?
H16A C16 H16B 106.9 . . ?
O6 C17 C18 120.5(5) . . ?
O6 C17 C22 117.9(5) . . ?
C18 C17 C22 121.6(5) . . ?
C17 C18 C19 120.2(5) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C20 C19 C18 118.2(5) . . ?
C20 C19 C23 120.4(5) . . ?
C18 C19 C23 121.3(5) . . ?
C19 C20 C21 121.1(5) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 H20 119.4 . . ?
C22 C21 C20 119.9(5) . . ?
C22 C21 C24 122.2(5) . . ?
C20 C21 C24 117.9(5) . . ?
C17 C22 C21 118.8(5) . . ?
C17 C22 H22 120.6 . . ?
C21 C22 H22 120.6 . . ?
O8 C23 O7 121.7(5) . . ?
O8 C23 C19 121.6(5) . . ?
O7 C23 C19 116.6(5) . . ?
O8 C23 Cd2 64.7(3) . . ?
O7 C23 Cd2 57.0(3) . . ?
C19 C23 Cd2 173.5(4) . . ?
O9 C24 O10 125.0(5) . . ?
O9 C24 C21 123.2(5) . . ?
O10 C24 C21 111.8(5) . . ?
O1 Cd1 O1 179.999(1) . 2_664 ?
O1 Cd1 O10 91.26(14) . 1_454 ?
O1 Cd1 O10 88.74(14) 2_664 1_454 ?
O1 Cd1 O10 88.74(14) . 2_765 ?
O1 Cd1 O10 91.26(14) 2_664 2_765 ?
O10 Cd1 O10 180.000(1) 1_454 2_765 ?
O1 Cd1 O7 90.08(13) . 1_554 ?
O1 Cd1 O7 89.92(13) 2_664 1_554 ?
O10 Cd1 O7 77.22(14) 1_454 1_554 ?
O10 Cd1 O7 102.78(14) 2_765 1_554 ?
O1 Cd1 O7 89.92(13) . 2_665 ?
O1 Cd1 O7 90.08(13) 2_664 2_665 ?
O10 Cd1 O7 102.78(14) 1_454 2_665 ?
O10 Cd1 O7 77.22(14) 2_765 2_665 ?
O7 Cd1 O7 180.000(1) 1_554 2_665 ?
O2 Cd2 O3 154.23(14) 1_556 1_566 ?
O2 Cd2 O9 95.53(14) 1_556 1_455 ?
O3 Cd2 O9 89.31(13) 1_566 1_455 ?
O2 Cd2 O7 100.22(14) 1_556 . ?
O3 Cd2 O7 98.59(13) 1_566 . ?
O9 Cd2 O7 121.86(13) 1_455 . ?
O2 Cd2 O4 98.22(13) 1_556 1_566 ?
O3 Cd2 O4 56.06(13) 1_566 1_566 ?
O9 Cd2 O4 95.68(13) 1_455 1_566 ?
O7 Cd2 O4 135.78(12) . 1_566 ?
O2 Cd2 O8 88.31(14) 1_556 . ?
O3 Cd2 O8 88.88(13) 1_566 . ?
O9 Cd2 O8 174.56(13) 1_455 . ?
O7 Cd2 O8 53.43(12) . . ?
O4 Cd2 O8 87.57(12) 1_566 . ?
O2 Cd2 O10 99.11(14) 1_556 1_455 ?
O3 Cd2 O10 103.76(13) 1_566 1_455 ?
O9 Cd2 O10 52.10(13) 1_455 1_455 ?
O7 Cd2 O10 70.20(13) . 1_455 ?
O4 Cd2 O10 144.60(13) 1_566 1_455 ?
O8 Cd2 O10 123.51(12) . 1_455 ?
O2 Cd2 C8 126.49(16) 1_556 1_566 ?
O3 Cd2 C8 27.78(15) 1_566 1_566 ?
O9 Cd2 C8 92.59(16) 1_455 1_566 ?
O7 Cd2 C8 119.35(15) . 1_566 ?
O4 Cd2 C8 28.28(15) 1_566 1_566 ?
O8 Cd2 C8 88.20(15) . 1_566 ?
O10 Cd2 C8 126.29(16) 1_455 1_566 ?
O2 Cd2 C23 95.18(16) 1_556 . ?
O3 Cd2 C23 93.75(14) 1_566 . ?
O9 Cd2 C23 148.43(15) 1_455 . ?
O7 Cd2 C23 26.68(13) . . ?
O4 Cd2 C23 112.02(14) 1_566 . ?
O8 Cd2 C23 26.75(13) . . ?
O10 Cd2 C23 96.85(15) 1_455 . ?
C8 Cd2 C23 104.55(16) 1_566 . ?
C7 O1 Cd1 145.4(3) . . ?
C7 O2 Cd2 124.7(3) . 1_554 ?
C8 O3 Cd2 93.0(3) . 1_544 ?
C8 O4 Cd2 88.9(3) . 1_544 ?
C5 O5 C9 118.0(5) . . ?
C17 O6 C16 118.1(5) . . ?
C23 O7 Cd1 139.5(3) . 1_556 ?
C23 O7 Cd2 96.3(3) . . ?
Cd1 O7 Cd2 98.28(12) 1_556 . ?
C23 O8 Cd2 88.5(3) . . ?
C24 O9 Cd2 99.4(3) . 1_655 ?
C24 O10 Cd1 154.2(4) . 1_656 ?
C24 O10 Cd2 83.3(3) . 1_655 ?
Cd1 O10 Cd2 90.48(13) 1_656 1_655 ?

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
C6 C1 C2 C3 -0.7(9) . . . . ?
C7 C1 C2 C3 -177.4(5) . . . . ?
C1 C2 C3 C4 0.5(9) . . . . ?
C1 C2 C3 C8 -178.4(5) . . . . ?
C2 C3 C4 C5 -1.3(9) . . . . ?
C8 C3 C4 C5 177.6(6) . . . . ?
C3 C4 C5 C6 2.3(10) . . . . ?
C3 C4 C5 O5 -179.1(5) . . . . ?
C2 C1 C6 C5 1.6(9) . . . . ?
C7 C1 C6 C5 178.3(6) . . . . ?
C4 C5 C6 C1 -2.5(10) . . . . ?
O5 C5 C6 C1 179.1(6) . . . . ?
C6 C1 C7 O1 178.0(5) . . . . ?
C2 C1 C7 O1 -5.1(8) . . . . ?
C6 C1 C7 O2 4.1(8) . . . . ?
C2 C1 C7 O2 -179.0(5) . . . . ?
C2 C3 C8 O3 -4.4(8) . . . . ?
C4 C3 C8 O3 176.7(5) . . . . ?
C2 C3 C8 O4 177.0(6) . . . . ?
C4 C3 C8 O4 -1.9(9) . . . . ?
C2 C3 C8 Cd2 -32(6) . . . 1_544 ?
C4 C3 C8 Cd2 149(5) . . . 1_544 ?
O5 C9 C10 C11 -65.7(6) . . . . ?
O5 C9 C10 C15 117.5(5) . . . . ?
C15 C10 C11 C12 0.0 . . . . ?
C9 C10 C11 C12 -176.8(5) . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C11 C12 C13 C16 177.5(5) . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C16 C13 C14 C15 -177.2(5) . . . . ?
C13 C14 C15 C10 0.0 . . . . ?
C11 C10 C15 C14 0.0 . . . . ?
C9 C10 C15 C14 176.9(4) . . . . ?
C12 C13 C16 O6 39.0(7) . . . . ?
C14 C13 C16 O6 -143.7(4) . . . . ?
O6 C17 C18 C19 177.0(5) . . . . ?
C22 C17 C18 C19 -3.0(8) . . . . ?
C17 C18 C19 C20 1.1(8) . . . . ?
C17 C18 C19 C23 -178.7(5) . . . . ?
C18 C19 C20 C21 0.6(8) . . . . ?
C23 C19 C20 C21 -179.7(5) . . . . ?
C19 C20 C21 C22 -0.3(9) . . . . ?
C19 C20 C21 C24 178.5(5) . . . . ?
O6 C17 C22 C21 -176.8(5) . . . . ?
C18 C17 C22 C21 3.2(8) . . . . ?
C20 C21 C22 C17 -1.6(9) . . . . ?
C24 C21 C22 C17 179.6(5) . . . . ?
C20 C19 C23 O8 10.4(8) . . . . ?
C18 C19 C23 O8 -169.8(5) . . . . ?
C20 C19 C23 O7 -169.2(5) . . . . ?
C18 C19 C23 O7 10.6(8) . . . . ?
C20 C19 C23 Cd2 -180(100) . . . . ?
C18 C19 C23 Cd2 0(4) . . . . ?
C22 C21 C24 O9 163.6(6) . . . . ?
C20 C21 C24 O9 -15.2(8) . . . . ?
C22 C21 C24 O10 -14.1(8) . . . . ?
C20 C21 C24 O10 167.1(5) . . . . ?
O8 C23 Cd2 O2 -75.8(3) . . . 1_556 ?
O7 C23 Cd2 O2 102.5(3) . . . 1_556 ?
C19 C23 Cd2 O2 114(3) . . . 1_556 ?
O8 C23 Cd2 O3 80.0(3) . . . 1_566 ?
O7 C23 Cd2 O3 -101.7(3) . . . 1_566 ?
C19 C23 Cd2 O3 -90(3) . . . 1_566 ?
O8 C23 Cd2 O9 174.8(3) . . . 1_455 ?
O7 C23 Cd2 O9 -6.9(5) . . . 1_455 ?
C19 C23 Cd2 O9 5(4) . . . 1_455 ?
O8 C23 Cd2 O7 -178.3(5) . . . . ?
C19 C23 Cd2 O7 12(3) . . . . ?
O8 C23 Cd2 O4 25.3(3) . . . 1_566 ?
O7 C23 Cd2 O4 -156.5(3) . . . 1_566 ?
C19 C23 Cd2 O4 -145(3) . . . 1_566 ?
O7 C23 Cd2 O8 178.3(5) . . . . ?
C19 C23 Cd2 O8 -170(4) . . . . ?
O8 C23 Cd2 O10 -175.6(3) . . . 1_455 ?
O7 C23 Cd2 O10 2.6(3) . . . 1_455 ?
C19 C23 Cd2 O10 14(3) . . . 1_455 ?
O8 C23 Cd2 C8 54.0(3) . . . 1_566 ?
O7 C23 Cd2 C8 -127.7(3) . . . 1_566 ?
C19 C23 Cd2 C8 -116(3) . . . 1_566 ?
O2 C7 O1 Cd1 -5.2(10) . . . . ?
C1 C7 O1 Cd1 -178.5(4) . . . . ?
O1 Cd1 O1 C7 -149(34) 2_664 . . . ?
O10 Cd1 O1 C7 -42.6(7) 1_454 . . . ?
O10 Cd1 O1 C7 137.4(7) 2_765 . . . ?
O7 Cd1 O1 C7 34.6(7) 1_554 . . . ?
O7 Cd1 O1 C7 -145.4(7) 2_665 . . . ?
O1 C7 O2 Cd2 8.3(8) . . . 1_554 ?
C1 C7 O2 Cd2 -178.0(3) . . . 1_554 ?
O4 C8 O3 Cd2 0.8(6) . . . 1_544 ?
C3 C8 O3 Cd2 -177.7(4) . . . 1_544 ?
O3 C8 O4 Cd2 -0.8(6) . . . 1_544 ?
C3 C8 O4 Cd2 177.7(5) . . . 1_544 ?
C6 C5 O5 C9 -67.4(8) . . . . ?
C4 C5 O5 C9 114.1(6) . . . . ?
C10 C9 O5 C5 -178.5(5) . . . . ?
C18 C17 O6 C16 179.6(5) . . . . ?
C22 C17 O6 C16 -0.4(7) . . . . ?
C13 C16 O6 C17 179.9(5) . . . . ?
O8 C23 O7 Cd1 -108.8(6) . . . 1_556 ?
C19 C23 O7 Cd1 70.8(7) . . . 1_556 ?
Cd2 C23 O7 Cd1 -110.6(5) . . . 1_556 ?
O8 C23 O7 Cd2 1.8(6) . . . . ?
C19 C23 O7 Cd2 -178.6(4) . . . . ?
O2 Cd2 O7 C23 -81.1(3) 1_556 . . . ?
O3 Cd2 O7 C23 81.2(3) 1_566 . . . ?
O9 Cd2 O7 C23 175.7(3) 1_455 . . . ?
O4 Cd2 O7 C23 32.1(4) 1_566 . . . ?
O8 Cd2 O7 C23 -1.0(3) . . . . ?
O10 Cd2 O7 C23 -177.2(3) 1_455 . . . ?
C8 Cd2 O7 C23 61.5(4) 1_566 . . . ?
O2 Cd2 O7 Cd1 61.00(16) 1_556 . . 1_556 ?
O3 Cd2 O7 Cd1 -136.71(14) 1_566 . . 1_556 ?
O9 Cd2 O7 Cd1 -42.15(19) 1_455 . . 1_556 ?
O4 Cd2 O7 Cd1 174.18(12) 1_566 . . 1_556 ?
O8 Cd2 O7 Cd1 141.1(2) . . . 1_556 ?
O10 Cd2 O7 Cd1 -35.10(12) 1_455 . . 1_556 ?
C8 Cd2 O7 Cd1 -156.38(17) 1_566 . . 1_556 ?
C23 Cd2 O7 Cd1 142.1(4) . . . 1_556 ?
O7 C23 O8 Cd2 -1.7(5) . . . . ?
C19 C23 O8 Cd2 178.7(5) . . . . ?
O2 Cd2 O8 C23 105.0(3) 1_556 . . . ?
O3 Cd2 O8 C23 -100.6(3) 1_566 . . . ?
O9 Cd2 O8 C23 -30.0(14) 1_455 . . . ?
O7 Cd2 O8 C23 1.0(3) . . . . ?
O4 Cd2 O8 C23 -156.7(3) 1_566 . . . ?
O10 Cd2 O8 C23 5.2(4) 1_455 . . . ?
C8 Cd2 O8 C23 -128.4(3) 1_566 . . . ?
O10 C24 O9 Cd2 5.2(6) . . . 1_655 ?
C21 C24 O9 Cd2 -172.2(5) . . . 1_655 ?
O9 C24 O10 Cd1 72.6(11) . . . 1_656 ?
C21 C24 O10 Cd1 -109.7(8) . . . 1_656 ?
O9 C24 O10 Cd2 -4.5(6) . . . 1_655 ?
C21 C24 O10 Cd2 173.2(4) . . . 1_655 ?

_diffrn_measured_fraction_theta_max 0.971
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.971
_refine_diff_density_max         0.824
_refine_diff_density_min         -0.606
_refine_diff_density_rms         0.093

#===END