# Electronic Supplementary Material (ESI) for CrystEngComm
# This journal is © The Royal Society of Chemistry 2013

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
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#  except for the purpose of generating routine backup copies
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data_compound1


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C70 H66 Co2 N2 O20'
_chemical_formula_weight         1373.16

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   24.117(5)
_cell_length_b                   7.1088(14)
_cell_length_c                   19.077(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 112.94(3)
_cell_angle_gamma                90.00
_cell_volume                     3012.1(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1388
_exptl_absorpt_coefficient_mu    0.634
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7241
_exptl_absorpt_correction_T_max  0.8464
_exptl_absorpt_process_details   SADABS


_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  'Brucker SMART APEX'
_diffrn_measurement_method       '\w scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            25038
_diffrn_reflns_av_R_equivalents  0.2059
_diffrn_reflns_av_sigmaI/netI    0.1552
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.09
_diffrn_reflns_theta_max         25.99
_reflns_number_total             5905
_reflns_number_gt                3040
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       SMART
_computing_cell_refinement       SMART
_computing_data_reduction        SAINT-Plus
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of 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^)+(0.0927P)^2^+1.5818P] 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         5905
_refine_ls_number_parameters     424
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1658
_refine_ls_R_factor_gt           0.0847
_refine_ls_wR_factor_ref         0.2243
_refine_ls_wR_factor_gt          0.1764
_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
Co1 Co 1.52232(4) 1.07656(12) 0.08625(4) 0.0261(3) Uani 1 1 d . . .
O4W O 1.43226(18) 1.0763(6) 0.0637(2) 0.0309(10) Uani 1 1 d . . .
O1 O 1.60613(18) 1.0492(6) 0.0883(2) 0.0287(10) Uani 1 1 d . . .
O3W O 1.54537(18) 0.9685(6) 0.1963(2) 0.0297(10) Uani 1 1 d . . .
O4 O 2.4264(2) 1.6080(7) 0.0479(2) 0.0404(12) Uani 1 1 d . . .
O2 O 1.65577(19) 0.9861(7) 0.2107(2) 0.0400(12) Uani 1 1 d . . .
O2W O 1.50582(17) 0.8104(5) 0.0277(2) 0.0241(9) Uani 1 1 d . . .
O1W O 1.54537(19) 1.3429(6) 0.1302(2) 0.0336(11) Uani 1 1 d . . .
O3 O 2.40192(19) 1.4365(6) -0.0569(2) 0.0320(10) Uani 1 1 d . . .
C11 C 1.9692(3) 1.2344(8) 0.0114(3) 0.0255(14) Uani 1 1 d . . .
C10 C 1.9734(3) 1.1745(8) 0.0847(3) 0.0266(14) Uani 1 1 d . . .
C23 C 2.0285(3) 1.1388(8) 0.1425(3) 0.0260(14) Uani 1 1 d . . .
C2 C 1.7123(3) 1.0599(8) 0.1377(3) 0.0248(14) Uani 1 1 d . . .
C24 C 2.1337(3) 1.2550(9) 0.0460(3) 0.0295(15) Uani 1 1 d . . .
C7 C 1.7127(3) 1.1386(9) 0.0716(3) 0.0331(16) Uani 1 1 d . . .
H7A H 1.6766 1.1715 0.0325 0.040 Uiso 1 1 calc R . .
C29 C 2.3386(3) 1.4274(8) 0.0120(3) 0.0264(14) Uani 1 1 d . . .
C27 C 2.2372(3) 1.3185(9) -0.0401(3) 0.0302(15) Uani 1 1 d . . .
H27A H 2.2038 1.2799 -0.0823 0.036 Uiso 1 1 calc R . .
C5 C 1.8198(3) 1.1127(9) 0.1186(3) 0.0305(15) Uani 1 1 d . . .
C16 C 2.0231(3) 1.2576(8) -0.0008(3) 0.0254(14) Uani 1 1 d . . .
C17 C 2.0788(3) 1.2243(8) 0.0579(3) 0.0255(14) Uani 1 1 d . . .
C3 C 1.7658(3) 1.0072(9) 0.1938(3) 0.0307(15) Uani 1 1 d . . .
H3A H 1.7660 0.9541 0.2385 0.037 Uiso 1 1 calc R . .
C18 C 2.0825(3) 1.1625(9) 0.1294(3) 0.0267(14) Uani 1 1 d . . .
C28 C 2.2896(3) 1.3648(9) -0.0481(4) 0.0328(16) Uani 1 1 d . . .
H28A H 2.2916 1.3532 -0.0955 0.039 Uiso 1 1 calc R . .
C21 C 2.0880(3) 1.0354(10) 0.2699(4) 0.0422(18) Uani 1 1 d . . .
H21A H 2.0903 0.9945 0.3172 0.051 Uiso 1 1 calc R . .
C12 C 1.9138(3) 1.2700(9) -0.0479(3) 0.0310(15) Uani 1 1 d . . .
H12A H 1.8784 1.2530 -0.0402 0.037 Uiso 1 1 calc R . .
C26 C 2.2337(3) 1.3290(9) 0.0310(3) 0.0286(15) Uani 1 1 d . . .
C22 C 2.0343(3) 1.0731(9) 0.2152(3) 0.0343(16) Uani 1 1 d . . .
H22A H 1.9998 1.0558 0.2251 0.041 Uiso 1 1 calc R . .
C4 C 1.8191(3) 1.0318(10) 0.1849(3) 0.0350(17) Uani 1 1 d . . .
H4A H 1.8551 0.9944 0.2234 0.042 Uiso 1 1 calc R . .
C1 C 1.6545(3) 1.0276(9) 0.1466(3) 0.0283(15) Uani 1 1 d . . .
C6 C 1.7660(3) 1.1685(9) 0.0631(3) 0.0324(16) Uani 1 1 d . . .
H6A H 1.7657 1.2272 0.0194 0.039 Uiso 1 1 calc R . .
C20 C 2.1404(3) 1.0568(10) 0.2567(4) 0.0411(18) Uani 1 1 d . . .
H20A H 2.1774 1.0277 0.2949 0.049 Uiso 1 1 calc R . .
C32 C 2.3927(3) 1.4945(10) 0.0000(4) 0.0327(16) Uani 1 1 d . . .
C8 C 1.8752(3) 1.1351(9) 0.1075(4) 0.0326(15) Uani 1 1 d . . .
C19 C 2.1375(3) 1.1196(9) 0.1889(3) 0.0327(16) Uani 1 1 d . . .
H19A H 2.1731 1.1352 0.1813 0.039 Uiso 1 1 calc R . .
C15 C 2.0179(3) 1.3193(9) -0.0732(3) 0.0320(16) Uani 1 1 d . . .
H15A H 2.0526 1.3382 -0.0827 0.038 Uiso 1 1 calc R . .
C25 C 2.1785(3) 1.2846(9) 0.0395(3) 0.0324(15) Uani 1 1 d . . .
C9 C 1.9188(3) 1.1498(9) 0.0969(3) 0.0286(15) Uani 1 1 d . . .
C31 C 2.2838(3) 1.3904(10) 0.0911(4) 0.0359(17) Uani 1 1 d . . .
H31A H 2.2827 1.3980 0.1392 0.043 Uiso 1 1 calc R . .
C13 C 1.9113(3) 1.3285(9) -0.1161(4) 0.0358(16) Uani 1 1 d . . .
H13A H 1.8743 1.3539 -0.1550 0.043 Uiso 1 1 calc R . .
C30 C 2.3352(3) 1.4404(10) 0.0819(3) 0.0364(17) Uani 1 1 d . . .
H30A H 2.3682 1.4837 0.1234 0.044 Uiso 1 1 calc R . .
C14 C 1.9643(3) 1.3510(9) -0.1284(4) 0.0374(17) Uani 1 1 d . . .
H14A H 1.9620 1.3888 -0.1761 0.045 Uiso 1 1 calc R . .
O5W O 1.4940(2) 0.6239(7) 0.1952(2) 0.0430(12) Uani 1 1 d . . .
N1 N 1.6869(3) 1.4488(10) 0.2985(4) 0.0609(19) Uani 1 1 d . . .
O5 O 1.6277(4) 1.4270(11) 0.3616(5) 0.112(3) Uani 1 1 d . . .
C35 C 1.6399(5) 1.4811(14) 0.3131(6) 0.079(3) Uani 1 1 d . . .
H35A H 1.6115 1.5606 0.2788 0.094 Uiso 1 1 calc R . .
C34 C 1.6894(4) 1.5250(14) 0.2323(5) 0.074(3) Uani 1 1 d . . .
H34A H 1.6534 1.5958 0.2056 0.111 Uiso 1 1 calc R . .
H34B H 1.6928 1.4252 0.2003 0.111 Uiso 1 1 calc R . .
H34C H 1.7238 1.6063 0.2456 0.111 Uiso 1 1 calc R . .
C33 C 1.7367(5) 1.3368(15) 0.3471(5) 0.090(3) Uani 1 1 d . . .
H33A H 1.7289 1.2938 0.3901 0.135 Uiso 1 1 calc R . .
H33B H 1.7727 1.4114 0.3646 0.135 Uiso 1 1 calc R . .
H33C H 1.7418 1.2304 0.3192 0.135 Uiso 1 1 calc 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
Co1 0.0209(5) 0.0324(5) 0.0256(4) 0.0014(4) 0.0098(4) 0.0000(4)
O4W 0.024(2) 0.035(3) 0.038(2) 0.002(2) 0.017(2) 0.001(2)
O1 0.020(2) 0.042(3) 0.026(2) 0.0023(19) 0.0096(19) 0.001(2)
O3W 0.026(2) 0.039(3) 0.023(2) -0.0006(19) 0.0091(19) 0.001(2)
O4 0.028(3) 0.062(3) 0.033(2) -0.004(2) 0.014(2) -0.017(2)
O2 0.026(3) 0.064(3) 0.029(2) 0.007(2) 0.009(2) -0.006(2)
O2W 0.018(2) 0.027(2) 0.027(2) 0.0003(18) 0.0078(18) -0.0037(19)
O1W 0.036(3) 0.029(3) 0.039(3) -0.002(2) 0.018(2) -0.003(2)
O3 0.030(3) 0.038(3) 0.035(2) 0.001(2) 0.020(2) -0.001(2)
C11 0.025(4) 0.022(3) 0.033(3) -0.002(3) 0.016(3) -0.001(3)
C10 0.025(4) 0.023(4) 0.036(3) -0.004(3) 0.016(3) -0.003(3)
C23 0.027(4) 0.022(3) 0.027(3) -0.002(3) 0.009(3) -0.001(3)
C2 0.023(3) 0.026(4) 0.024(3) 0.001(3) 0.009(3) 0.000(3)
C24 0.023(4) 0.028(4) 0.035(4) 0.003(3) 0.009(3) 0.004(3)
C7 0.024(4) 0.041(4) 0.033(3) 0.004(3) 0.010(3) 0.006(3)
C29 0.021(3) 0.026(4) 0.033(3) 0.002(3) 0.012(3) -0.002(3)
C27 0.021(4) 0.037(4) 0.031(3) -0.004(3) 0.009(3) -0.003(3)
C5 0.026(4) 0.032(4) 0.039(4) -0.004(3) 0.019(3) -0.005(3)
C16 0.033(4) 0.014(3) 0.030(3) 0.000(3) 0.013(3) 0.000(3)
C17 0.023(4) 0.021(3) 0.034(3) 0.003(3) 0.014(3) -0.002(3)
C3 0.027(4) 0.038(4) 0.030(3) -0.001(3) 0.015(3) -0.003(3)
C18 0.021(4) 0.027(4) 0.031(3) 0.003(3) 0.009(3) 0.001(3)
C28 0.038(4) 0.033(4) 0.034(3) 0.001(3) 0.020(3) -0.002(3)
C21 0.046(5) 0.050(5) 0.030(4) 0.000(3) 0.014(4) -0.006(4)
C12 0.025(4) 0.026(4) 0.037(4) -0.004(3) 0.006(3) -0.003(3)
C26 0.027(4) 0.027(4) 0.039(4) -0.001(3) 0.019(3) -0.002(3)
C22 0.041(4) 0.036(4) 0.031(3) 0.003(3) 0.020(3) 0.000(3)
C4 0.025(4) 0.051(5) 0.026(3) -0.003(3) 0.008(3) -0.005(3)
C1 0.023(4) 0.030(4) 0.032(3) 0.000(3) 0.011(3) -0.006(3)
C6 0.028(4) 0.037(4) 0.035(4) 0.009(3) 0.015(3) -0.001(3)
C20 0.035(4) 0.046(5) 0.033(4) -0.006(3) 0.004(3) 0.007(4)
C32 0.022(4) 0.041(4) 0.033(4) 0.008(3) 0.009(3) 0.001(3)
C8 0.027(4) 0.032(4) 0.038(4) -0.001(3) 0.012(3) 0.003(3)
C19 0.025(4) 0.036(4) 0.036(4) -0.005(3) 0.011(3) -0.006(3)
C15 0.037(4) 0.028(4) 0.034(4) -0.003(3) 0.017(3) -0.004(3)
C25 0.035(4) 0.031(4) 0.030(3) 0.002(3) 0.011(3) 0.000(3)
C9 0.026(4) 0.030(4) 0.027(3) 0.001(3) 0.008(3) 0.011(3)
C31 0.030(4) 0.051(5) 0.030(3) 0.001(3) 0.016(3) -0.003(3)
C13 0.038(4) 0.026(4) 0.034(4) 0.002(3) 0.004(3) 0.003(3)
C30 0.025(4) 0.054(5) 0.031(3) -0.003(3) 0.011(3) -0.010(3)
C14 0.043(5) 0.035(4) 0.036(4) -0.001(3) 0.016(4) -0.006(4)
O5W 0.039(3) 0.055(3) 0.036(3) 0.005(2) 0.016(2) -0.007(3)
N1 0.046(5) 0.068(5) 0.069(5) -0.012(4) 0.022(4) -0.002(4)
O5 0.118(7) 0.127(7) 0.134(7) -0.040(5) 0.097(6) -0.030(5)
C35 0.078(8) 0.074(7) 0.091(8) -0.006(6) 0.041(7) -0.017(6)
C34 0.070(7) 0.086(7) 0.057(5) 0.004(5) 0.015(5) -0.006(6)
C33 0.084(8) 0.097(8) 0.076(7) 0.026(6) 0.018(6) 0.006(7)

_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
Co1 O1 2.016(4) . ?
Co1 O4W 2.043(4) . ?
Co1 O1W 2.058(4) . ?
Co1 O3W 2.097(4) . ?
Co1 O2W 2.154(4) . ?
Co1 O2W 2.164(4) 3_875 ?
O1 C1 1.269(7) . ?
O4 C32 1.252(8) . ?
O2 C1 1.246(7) . ?
O2W Co1 2.164(4) 3_875 ?
O3 C32 1.259(7) . ?
C11 C12 1.397(8) . ?
C11 C16 1.417(8) . ?
C11 C10 1.425(8) . ?
C10 C23 1.379(8) . ?
C10 C9 1.435(8) . ?
C23 C22 1.418(8) . ?
C23 C18 1.430(8) . ?
C2 C3 1.369(8) . ?
C2 C7 1.384(8) . ?
C2 C1 1.485(8) . ?
C24 C25 1.156(8) . ?
C24 C17 1.445(8) . ?
C7 C6 1.371(8) . ?
C7 H7A 0.9300 . ?
C29 C28 1.362(9) . ?
C29 C30 1.371(8) . ?
C29 C32 1.487(8) . ?
C27 C28 1.369(8) . ?
C27 C26 1.395(8) . ?
C27 H27A 0.9300 . ?
C5 C6 1.374(9) . ?
C5 C4 1.396(8) . ?
C5 C8 1.440(8) . ?
C16 C17 1.393(8) . ?
C16 C15 1.409(8) . ?
C17 C18 1.401(8) . ?
C3 C4 1.373(8) . ?
C3 H3A 0.9300 . ?
C18 C19 1.404(8) . ?
C28 H28A 0.9300 . ?
C21 C22 1.336(9) . ?
C21 C20 1.389(9) . ?
C21 H21A 0.9300 . ?
C12 C13 1.344(8) . ?
C12 H12A 0.9300 . ?
C26 C31 1.373(9) . ?
C26 C25 1.436(8) . ?
C22 H22A 0.9300 . ?
C4 H4A 0.9300 . ?
C6 H6A 0.9300 . ?
C20 C19 1.345(8) . ?
C20 H20A 0.9300 . ?
C8 C9 1.152(8) . ?
C19 H19A 0.9300 . ?
C15 C14 1.331(9) . ?
C15 H15A 0.9300 . ?
C31 C30 1.365(8) . ?
C31 H31A 0.9300 . ?
C13 C14 1.395(9) . ?
C13 H13A 0.9300 . ?
C30 H30A 0.9300 . ?
C14 H14A 0.9300 . ?
N1 C35 1.289(11) . ?
N1 C34 1.396(10) . ?
N1 C33 1.439(11) . ?
O5 C35 1.142(10) . ?
C35 H35A 0.9300 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 O4W 168.42(16) . . ?
O1 Co1 O1W 88.35(17) . . ?
O4W Co1 O1W 100.53(17) . . ?
O1 Co1 O3W 94.18(16) . . ?
O4W Co1 O3W 93.20(16) . . ?
O1W Co1 O3W 90.27(16) . . ?
O1 Co1 O2W 84.63(16) . . ?
O4W Co1 O2W 85.63(15) . . ?
O1W Co1 O2W 170.28(14) . . ?
O3W Co1 O2W 96.93(15) . . ?
O1 Co1 O2W 88.54(15) . 3_875 ?
O4W Co1 O2W 84.11(15) . 3_875 ?
O1W Co1 O2W 89.83(16) . 3_875 ?
O3W Co1 O2W 177.28(15) . 3_875 ?
O2W Co1 O2W 83.28(16) . 3_875 ?
C1 O1 Co1 126.9(3) . . ?
Co1 O2W Co1 96.72(16) . 3_875 ?
C12 C11 C16 119.6(5) . . ?
C12 C11 C10 122.0(5) . . ?
C16 C11 C10 118.4(5) . . ?
C23 C10 C11 121.2(5) . . ?
C23 C10 C9 120.3(5) . . ?
C11 C10 C9 118.4(6) . . ?
C10 C23 C22 122.7(6) . . ?
C10 C23 C18 119.8(5) . . ?
C22 C23 C18 117.4(6) . . ?
C3 C2 C7 118.9(6) . . ?
C3 C2 C1 120.6(5) . . ?
C7 C2 C1 120.5(5) . . ?
C25 C24 C17 176.9(7) . . ?
C6 C7 C2 120.7(6) . . ?
C6 C7 H7A 119.7 . . ?
C2 C7 H7A 119.7 . . ?
C28 C29 C30 118.5(5) . . ?
C28 C29 C32 120.2(5) . . ?
C30 C29 C32 121.1(6) . . ?
C28 C27 C26 120.2(6) . . ?
C28 C27 H27A 119.9 . . ?
C26 C27 H27A 119.9 . . ?
C6 C5 C4 118.4(6) . . ?
C6 C5 C8 120.5(5) . . ?
C4 C5 C8 121.1(6) . . ?
C17 C16 C15 122.0(5) . . ?
C17 C16 C11 120.4(5) . . ?
C15 C16 C11 117.5(6) . . ?
C16 C17 C18 120.8(5) . . ?
C16 C17 C24 120.2(5) . . ?
C18 C17 C24 119.0(5) . . ?
C2 C3 C4 120.8(6) . . ?
C2 C3 H3A 119.6 . . ?
C4 C3 H3A 119.6 . . ?
C17 C18 C19 122.5(5) . . ?
C17 C18 C23 119.3(5) . . ?
C19 C18 C23 118.1(5) . . ?
C29 C28 C27 121.5(6) . . ?
C29 C28 H28A 119.2 . . ?
C27 C28 H28A 119.2 . . ?
C22 C21 C20 120.7(6) . . ?
C22 C21 H21A 119.6 . . ?
C20 C21 H21A 119.6 . . ?
C13 C12 C11 120.5(6) . . ?
C13 C12 H12A 119.7 . . ?
C11 C12 H12A 119.7 . . ?
C31 C26 C27 117.6(5) . . ?
C31 C26 C25 121.9(5) . . ?
C27 C26 C25 120.5(6) . . ?
C21 C22 C23 121.7(6) . . ?
C21 C22 H22A 119.1 . . ?
C23 C22 H22A 119.1 . . ?
C3 C4 C5 120.4(6) . . ?
C3 C4 H4A 119.8 . . ?
C5 C4 H4A 119.8 . . ?
O2 C1 O1 123.4(5) . . ?
O2 C1 C2 118.9(5) . . ?
O1 C1 C2 117.7(5) . . ?
C7 C6 C5 120.8(5) . . ?
C7 C6 H6A 119.6 . . ?
C5 C6 H6A 119.6 . . ?
C19 C20 C21 120.1(7) . . ?
C19 C20 H20A 120.0 . . ?
C21 C20 H20A 120.0 . . ?
O4 C32 O3 123.9(6) . . ?
O4 C32 C29 117.0(5) . . ?
O3 C32 C29 119.2(6) . . ?
C9 C8 C5 178.0(7) . . ?
C20 C19 C18 121.9(6) . . ?
C20 C19 H19A 119.0 . . ?
C18 C19 H19A 119.0 . . ?
C14 C15 C16 121.0(6) . . ?
C14 C15 H15A 119.5 . . ?
C16 C15 H15A 119.5 . . ?
C24 C25 C26 177.8(7) . . ?
C8 C9 C10 178.0(7) . . ?
C30 C31 C26 121.5(6) . . ?
C30 C31 H31A 119.2 . . ?
C26 C31 H31A 119.2 . . ?
C12 C13 C14 120.0(6) . . ?
C12 C13 H13A 120.0 . . ?
C14 C13 H13A 120.0 . . ?
C31 C30 C29 120.7(6) . . ?
C31 C30 H30A 119.7 . . ?
C29 C30 H30A 119.7 . . ?
C15 C14 C13 121.3(6) . . ?
C15 C14 H14A 119.4 . . ?
C13 C14 H14A 119.4 . . ?
C35 N1 C34 118.6(9) . . ?
C35 N1 C33 122.9(8) . . ?
C34 N1 C33 118.5(7) . . ?
O5 C35 N1 129.9(12) . . ?
O5 C35 H35A 115.1 . . ?
N1 C35 H35A 115.1 . . ?
N1 C34 H34A 109.5 . . ?
N1 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
N1 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N1 C33 H33A 109.5 . . ?
N1 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N1 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 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
O4W Co1 O1 C1 -147.0(7) . . . . ?
O1W Co1 O1 C1 72.6(5) . . . . ?
O3W Co1 O1 C1 -17.5(5) . . . . ?
O2W Co1 O1 C1 -114.1(5) . . . . ?
O2W Co1 O1 C1 162.5(5) 3_875 . . . ?
O1 Co1 O2W Co1 -89.16(16) . . . 3_875 ?
O4W Co1 O2W Co1 84.57(16) . . . 3_875 ?
O1W Co1 O2W Co1 -45.2(10) . . . 3_875 ?
O3W Co1 O2W Co1 177.26(15) . . . 3_875 ?
O2W Co1 O2W Co1 0.000(2) 3_875 . . 3_875 ?
C12 C11 C10 C23 179.6(6) . . . . ?
C16 C11 C10 C23 -0.3(9) . . . . ?
C12 C11 C10 C9 0.3(9) . . . . ?
C16 C11 C10 C9 -179.6(5) . . . . ?
C11 C10 C23 C22 -177.9(6) . . . . ?
C9 C10 C23 C22 1.4(9) . . . . ?
C11 C10 C23 C18 0.2(9) . . . . ?
C9 C10 C23 C18 179.5(5) . . . . ?
C3 C2 C7 C6 -1.9(10) . . . . ?
C1 C2 C7 C6 -180.0(6) . . . . ?
C12 C11 C16 C17 179.5(6) . . . . ?
C10 C11 C16 C17 -0.7(9) . . . . ?
C12 C11 C16 C15 1.0(8) . . . . ?
C10 C11 C16 C15 -179.2(5) . . . . ?
C15 C16 C17 C18 -179.8(6) . . . . ?
C11 C16 C17 C18 1.8(9) . . . . ?
C15 C16 C17 C24 0.8(9) . . . . ?
C11 C16 C17 C24 -177.7(5) . . . . ?
C25 C24 C17 C16 128(13) . . . . ?
C25 C24 C17 C18 -51(13) . . . . ?
C7 C2 C3 C4 0.0(10) . . . . ?
C1 C2 C3 C4 178.1(6) . . . . ?
C16 C17 C18 C19 177.2(6) . . . . ?
C24 C17 C18 C19 -3.4(9) . . . . ?
C16 C17 C18 C23 -1.9(9) . . . . ?
C24 C17 C18 C23 177.6(5) . . . . ?
C10 C23 C18 C17 0.9(9) . . . . ?
C22 C23 C18 C17 179.0(6) . . . . ?
C10 C23 C18 C19 -178.2(6) . . . . ?
C22 C23 C18 C19 -0.1(9) . . . . ?
C30 C29 C28 C27 1.2(10) . . . . ?
C32 C29 C28 C27 -173.9(6) . . . . ?
C26 C27 C28 C29 -2.1(10) . . . . ?
C16 C11 C12 C13 -0.9(9) . . . . ?
C10 C11 C12 C13 179.2(6) . . . . ?
C28 C27 C26 C31 1.3(10) . . . . ?
C28 C27 C26 C25 178.6(6) . . . . ?
C20 C21 C22 C23 -1.0(11) . . . . ?
C10 C23 C22 C21 178.5(7) . . . . ?
C18 C23 C22 C21 0.4(9) . . . . ?
C2 C3 C4 C5 0.5(10) . . . . ?
C6 C5 C4 C3 0.7(10) . . . . ?
C8 C5 C4 C3 -178.4(6) . . . . ?
Co1 O1 C1 O2 13.6(9) . . . . ?
Co1 O1 C1 C2 -164.4(4) . . . . ?
C3 C2 C1 O2 13.6(9) . . . . ?
C7 C2 C1 O2 -168.3(6) . . . . ?
C3 C2 C1 O1 -168.3(6) . . . . ?
C7 C2 C1 O1 9.8(9) . . . . ?
C2 C7 C6 C5 3.2(10) . . . . ?
C4 C5 C6 C7 -2.5(10) . . . . ?
C8 C5 C6 C7 176.6(6) . . . . ?
C22 C21 C20 C19 1.3(11) . . . . ?
C28 C29 C32 O4 155.4(6) . . . . ?
C30 C29 C32 O4 -19.5(9) . . . . ?
C28 C29 C32 O3 -24.1(9) . . . . ?
C30 C29 C32 O3 160.9(6) . . . . ?
C6 C5 C8 C9 -59(22) . . . . ?
C4 C5 C8 C9 120(22) . . . . ?
C21 C20 C19 C18 -1.0(10) . . . . ?
C17 C18 C19 C20 -178.7(6) . . . . ?
C23 C18 C19 C20 0.4(10) . . . . ?
C17 C16 C15 C14 -179.7(6) . . . . ?
C11 C16 C15 C14 -1.3(9) . . . . ?
C17 C24 C25 C26 -62(25) . . . . ?
C31 C26 C25 C24 83(17) . . . . ?
C27 C26 C25 C24 -95(17) . . . . ?
C5 C8 C9 C10 146(18) . . . . ?
C23 C10 C9 C8 86(20) . . . . ?
C11 C10 C9 C8 -95(20) . . . . ?
C27 C26 C31 C30 0.3(10) . . . . ?
C25 C26 C31 C30 -177.0(6) . . . . ?
C11 C12 C13 C14 1.1(9) . . . . ?
C26 C31 C30 C29 -1.2(11) . . . . ?
C28 C29 C30 C31 0.5(10) . . . . ?
C32 C29 C30 C31 175.5(6) . . . . ?
C16 C15 C14 C13 1.5(10) . . . . ?
C12 C13 C14 C15 -1.4(10) . . . . ?
C34 N1 C35 O5 176.5(11) . . . . ?
C33 N1 C35 O5 -3.1(17) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.99
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.738
_refine_diff_density_min         -1.012
_refine_diff_density_rms         0.126
_database_code_depnum_ccdc_archive 'CCDC 940370'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_compound2


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C70 H60 Cd2 N2 O17'
_chemical_formula_weight         1426.07

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           orthorhombic
_symmetry_space_group_name_H-M   Pnma

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

_cell_length_a                   18.4701(16)
_cell_length_b                   44.767(5)
_cell_length_c                   7.2462(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5991.5(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2704
_exptl_absorpt_coefficient_mu    0.782
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8593
_exptl_absorpt_correction_T_max  0.9259
_exptl_absorpt_process_details   SADABS

_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  'Brucker SMART APEX'
_diffrn_measurement_method       '\w scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18511
_diffrn_reflns_av_R_equivalents  0.1823
_diffrn_reflns_av_sigmaI/netI    0.2256
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       55
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         2.73
_diffrn_reflns_theta_max         25.99
_reflns_number_total             5853
_reflns_number_gt                3357
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       SMART
_computing_cell_refinement       SMART
_computing_data_reduction        SAINT-Plus
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of 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^)+(0.1000P)^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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5853
_refine_ls_number_parameters     421
_refine_ls_number_restraints     240
_refine_ls_R_factor_all          0.1873
_refine_ls_R_factor_gt           0.1115
_refine_ls_wR_factor_ref         0.2737
_refine_ls_wR_factor_gt          0.2230
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.040
_refine_ls_shift/su_mean         0.001

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
Cd2 Cd 0.11754(6) 0.2500 0.43358(17) 0.0139(3) Uani 1 2 d S . .
Cd1 Cd 0.69107(6) -0.2500 0.22588(17) 0.0143(3) Uani 1 2 d S . .
O4 O 0.1095(4) 0.19591(15) 0.4658(10) 0.0173(18) Uani 1 1 d . . .
O3 O 0.2036(4) 0.21517(16) 0.3206(11) 0.0187(18) Uani 1 1 d . . .
O1 O 0.6024(4) -0.21285(16) 0.1419(13) 0.023(2) Uani 1 1 d . . .
O3W O 0.0141(5) 0.2500 0.6031(16) 0.020(3) Uani 1 2 d S . .
O2 O 0.7098(4) -0.19739(16) 0.2249(12) 0.023(2) Uani 1 1 d . . .
O5W O 0.0582(6) 0.2500 0.1527(17) 0.026(3) Uani 1 2 d S . .
O4W O 0.1801(5) 0.2500 0.7120(16) 0.022(3) Uani 1 2 d S . .
O2W O 0.7278(6) -0.2500 -0.0714(14) 0.022(3) Uani 1 2 d SU . .
C25 C 0.2999(6) 0.0772(2) 0.3355(17) 0.019(3) Uani 1 1 d U . .
C12 C 0.3587(6) -0.0547(2) 0.3229(17) 0.020(3) Uani 1 1 d U . .
H12A H 0.3862 -0.0715 0.2956 0.024 Uiso 1 1 calc R . .
C4 C 0.5285(6) -0.1246(2) 0.0960(16) 0.017(3) Uani 1 1 d U . .
H4A H 0.4848 -0.1202 0.0388 0.021 Uiso 1 1 calc R . .
C22 C 0.5721(6) 0.0105(2) 0.2199(17) 0.020(3) Uani 1 1 d U . .
H22A H 0.6019 -0.0059 0.1999 0.024 Uiso 1 1 calc R . .
C26 C 0.2632(6) 0.1055(2) 0.3418(16) 0.017(3) Uani 1 1 d U . .
C16 C 0.3470(6) -0.0001(2) 0.3381(16) 0.019(3) Uani 1 1 d U . .
C9 C 0.5073(6) -0.0488(2) 0.2291(17) 0.020(3) Uani 1 1 d U . .
C3 C 0.5525(6) -0.1537(2) 0.0952(16) 0.018(3) Uani 1 1 d U . .
H3A H 0.5241 -0.1687 0.0432 0.022 Uiso 1 1 calc R . .
C2 C 0.6186(6) -0.1606(2) 0.1717(16) 0.015(2) Uani 1 1 d U . .
C32 C 0.1677(6) 0.1932(2) 0.3878(15) 0.012(2) Uani 1 1 d U . .
C1 C 0.6459(6) -0.1921(2) 0.1797(17) 0.019(3) Uani 1 1 d U . .
C14 C 0.2465(6) -0.0325(3) 0.4137(17) 0.024(3) Uani 1 1 d U . .
H14A H 0.1990 -0.0348 0.4536 0.029 Uiso 1 1 calc R . .
C28 C 0.1711(5) 0.1386(2) 0.4583(16) 0.015(2) Uani 1 1 d U . .
H28A H 0.1303 0.1417 0.5311 0.018 Uiso 1 1 calc R . .
C11 C 0.3911(6) -0.0260(2) 0.3080(16) 0.015(2) Uani 1 1 d U . .
C27 C 0.2003(5) 0.1099(2) 0.4447(15) 0.013(2) Uani 1 1 d U . .
H27A H 0.1780 0.0940 0.5038 0.016 Uiso 1 1 calc R . .
C29 C 0.2019(6) 0.1627(2) 0.3647(16) 0.016(2) Uani 1 1 d U . .
C5 C 0.5676(6) -0.1015(2) 0.1797(16) 0.017(3) Uani 1 1 d U . .
C18 C 0.4531(6) 0.0317(2) 0.2813(15) 0.014(2) Uani 1 1 d U . .
C17 C 0.3772(6) 0.0284(2) 0.3219(18) 0.022(3) Uani 1 1 d U . .
C30 C 0.2650(6) 0.1580(2) 0.2624(17) 0.021(3) Uani 1 1 d U . .
H30A H 0.2875 0.1740 0.2042 0.025 Uiso 1 1 calc R . .
C31 C 0.2946(6) 0.1296(2) 0.2467(16) 0.019(3) Uani 1 1 d U . .
H31A H 0.3352 0.1265 0.1732 0.023 Uiso 1 1 calc R . .
C7 C 0.6596(6) -0.1378(2) 0.2526(15) 0.017(3) Uani 1 1 d U . .
H7A H 0.7040 -0.1424 0.3058 0.020 Uiso 1 1 calc R . .
C15 C 0.2743(6) -0.0043(3) 0.3927(17) 0.022(3) Uani 1 1 d U . .
H15A H 0.2450 0.0122 0.4146 0.027 Uiso 1 1 calc R . .
C19 C 0.4859(6) 0.0604(2) 0.2713(17) 0.020(3) Uani 1 1 d U . .
H19A H 0.4575 0.0775 0.2829 0.024 Uiso 1 1 calc R . .
C24 C 0.3336(6) 0.0545(3) 0.3370(18) 0.025(3) Uani 1 1 d U . .
C23 C 0.4971(6) 0.0057(2) 0.2534(15) 0.016(2) Uani 1 1 d U . .
C8 C 0.5373(6) -0.0721(2) 0.1999(16) 0.019(3) Uani 1 1 d U . .
C21 C 0.6006(6) 0.0374(2) 0.2165(17) 0.024(3) Uani 1 1 d U . .
H21A H 0.6500 0.0396 0.1947 0.029 Uiso 1 1 calc R . .
C10 C 0.4662(6) -0.0227(2) 0.2632(16) 0.016(3) Uani 1 1 d U . .
C20 C 0.5579(6) 0.0631(3) 0.2451(18) 0.022(3) Uani 1 1 d U . .
H20A H 0.5793 0.0819 0.2460 0.027 Uiso 1 1 calc R . .
C6 C 0.6354(6) -0.1093(2) 0.2545(16) 0.018(3) Uani 1 1 d U . .
H6A H 0.6642 -0.0945 0.3064 0.021 Uiso 1 1 calc R . .
C13 C 0.2892(7) -0.0582(3) 0.3755(19) 0.031(3) Uani 1 1 d U . .
H13A H 0.2694 -0.0772 0.3866 0.037 Uiso 1 1 calc R . .
O5 O 0.1121(5) 0.20900(19) -0.0834(12) 0.032(2) Uani 1 1 d . . .
N1 N 0.0870(7) 0.1603(2) -0.0273(18) 0.046(3) Uani 1 1 d . . .
C35 C 0.1264(7) 0.1819(3) -0.0958(18) 0.026(3) Uani 1 1 d U . .
C34 C 0.0211(9) 0.1670(3) 0.061(2) 0.056(5) Uani 1 1 d U . .
H34A H 0.0126 0.1881 0.0556 0.084 Uiso 1 1 calc R . .
H34B H 0.0235 0.1608 0.1877 0.084 Uiso 1 1 calc R . .
H34C H -0.0177 0.1566 0.0003 0.084 Uiso 1 1 calc R . .
C33 C 0.1111(9) 0.1294(3) -0.036(2) 0.049(4) Uani 1 1 d U . .
H33A H 0.1565 0.1284 -0.0997 0.074 Uiso 1 1 calc R . .
H33B H 0.0758 0.1177 -0.1003 0.074 Uiso 1 1 calc R . .
H33C H 0.1169 0.1218 0.0872 0.074 Uiso 1 1 calc R . .
O1W O 0.6631(11) -0.2500 0.518(3) 0.101(7) Uani 1 2 d SU . .
O6W O 0.5907(15) -0.2214(4) 0.708(4) 0.224(14) 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
Cd2 0.0076(5) 0.0155(6) 0.0185(7) 0.000 0.0005(5) 0.000
Cd1 0.0092(6) 0.0159(6) 0.0180(7) 0.000 -0.0011(5) 0.000
O4 0.015(4) 0.024(4) 0.013(4) 0.001(3) 0.006(4) 0.001(3)
O3 0.018(4) 0.016(4) 0.023(5) 0.002(3) 0.009(4) 0.000(3)
O1 0.011(4) 0.017(4) 0.042(6) 0.002(4) -0.002(4) 0.001(3)
O3W 0.011(6) 0.026(6) 0.024(7) 0.000 0.002(5) 0.000
O2 0.010(4) 0.021(4) 0.038(6) -0.009(4) 0.001(4) 0.006(3)
O5W 0.010(6) 0.047(7) 0.020(7) 0.000 -0.004(5) 0.000
O4W 0.010(5) 0.022(6) 0.033(7) 0.000 -0.009(6) 0.000
O2W 0.027(6) 0.033(6) 0.006(5) 0.000 0.009(5) 0.000
C25 0.014(5) 0.021(5) 0.022(6) -0.004(5) 0.005(5) 0.001(4)
C12 0.018(5) 0.022(5) 0.020(6) -0.002(5) -0.007(5) 0.007(4)
C4 0.010(5) 0.017(5) 0.024(6) 0.008(5) 0.002(5) 0.008(4)
C22 0.018(5) 0.020(5) 0.023(6) 0.002(5) -0.003(5) 0.009(4)
C26 0.017(5) 0.019(5) 0.017(6) 0.001(5) -0.005(5) 0.004(4)
C16 0.015(5) 0.022(5) 0.020(6) 0.000(5) -0.005(5) 0.005(4)
C9 0.013(5) 0.022(5) 0.024(6) 0.007(5) 0.009(5) 0.001(4)
C3 0.017(5) 0.018(5) 0.019(6) -0.004(5) 0.000(5) -0.006(4)
C2 0.013(5) 0.018(5) 0.014(5) -0.001(4) 0.001(5) -0.003(4)
C32 0.012(2) 0.012(2) 0.012(2) -0.0001(10) -0.0006(10) 0.0000(10)
C1 0.021(5) 0.014(5) 0.023(6) 0.002(5) 0.001(5) -0.007(4)
C14 0.017(5) 0.035(6) 0.021(6) 0.002(5) 0.006(5) 0.012(5)
C28 0.007(5) 0.020(5) 0.019(6) -0.005(4) 0.001(4) 0.001(4)
C11 0.015(5) 0.013(5) 0.018(5) -0.002(4) -0.010(5) 0.009(4)
C27 0.007(5) 0.018(5) 0.014(5) -0.001(4) -0.001(4) -0.004(4)
C29 0.015(3) 0.016(3) 0.016(3) -0.0004(10) -0.0003(10) 0.0006(10)
C5 0.017(5) 0.019(5) 0.017(6) 0.003(4) -0.004(5) 0.003(4)
C18 0.018(5) 0.013(5) 0.011(5) 0.006(4) -0.003(5) 0.003(4)
C17 0.015(5) 0.022(5) 0.028(6) -0.007(5) 0.001(5) -0.001(4)
C30 0.019(5) 0.020(5) 0.025(6) 0.017(5) 0.010(5) 0.005(4)
C31 0.012(5) 0.022(5) 0.024(6) -0.001(5) 0.007(5) 0.009(4)
C7 0.013(5) 0.025(5) 0.012(5) 0.000(4) -0.001(5) -0.001(4)
C15 0.026(6) 0.024(5) 0.017(6) -0.011(5) -0.004(5) 0.001(5)
C19 0.018(5) 0.019(5) 0.022(6) 0.003(5) 0.003(5) 0.008(4)
C24 0.016(5) 0.028(6) 0.030(6) -0.001(5) -0.003(5) 0.004(5)
C23 0.023(5) 0.015(5) 0.011(5) -0.005(4) 0.001(5) -0.005(4)
C8 0.020(5) 0.021(5) 0.017(6) -0.002(5) -0.006(5) -0.002(4)
C21 0.016(5) 0.027(6) 0.028(6) -0.003(5) 0.005(5) 0.003(5)
C10 0.016(3) 0.016(3) 0.016(3) 0.0002(10) -0.0002(10) 0.0002(10)
C20 0.015(5) 0.025(5) 0.027(6) -0.003(5) -0.001(5) -0.005(4)
C6 0.018(5) 0.021(5) 0.014(5) 0.007(5) -0.001(5) -0.001(4)
C13 0.025(6) 0.029(6) 0.038(7) 0.005(5) -0.014(6) -0.004(5)
O5 0.037(5) 0.032(5) 0.028(5) 0.000(4) 0.004(5) -0.010(4)
N1 0.061(9) 0.037(7) 0.040(8) 0.006(6) -0.005(7) -0.024(6)
C35 0.030(6) 0.024(6) 0.023(6) -0.004(5) -0.009(5) -0.014(5)
C34 0.059(8) 0.063(8) 0.045(8) 0.004(7) -0.008(7) -0.020(7)
C33 0.069(8) 0.036(7) 0.042(8) 0.007(6) -0.014(7) -0.004(6)
O1W 0.100(7) 0.101(7) 0.100(7) 0.000 -0.0001(10) 0.000
O6W 0.23(3) 0.137(18) 0.30(4) -0.009(17) -0.14(3) -0.006(16)

_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
Cd2 O3W 2.271(10) . ?
Cd2 O5W 2.312(12) . ?
Cd2 O4W 2.324(11) . ?
Cd2 O3 2.372(7) . ?
Cd2 O3 2.372(7) 8_565 ?
Cd2 O4 2.437(7) 8_565 ?
Cd2 O4 2.437(7) . ?
Cd2 C32 2.726(10) . ?
Cd2 C32 2.726(10) 8_565 ?
Cd1 O1W 2.18(2) . ?
Cd1 O2W 2.258(10) . ?
Cd1 O2 2.380(7) . ?
Cd1 O2 2.380(7) 8 ?
Cd1 O1 2.413(7) 8 ?
Cd1 O1 2.413(7) . ?
Cd1 O4W 2.422(10) 5_656 ?
Cd1 C1 2.745(11) 8 ?
Cd1 C1 2.745(11) . ?
O4 C32 1.221(12) . ?
O3 C32 1.282(12) . ?
O1 C1 1.260(12) . ?
O2 C1 1.248(13) . ?
O4W Cd1 2.422(10) 5_656 ?
C25 C24 1.194(15) . ?
C25 C26 1.437(14) . ?
C12 C13 1.348(16) . ?
C12 C11 1.418(15) . ?
C12 H12A 0.9300 . ?
C4 C3 1.375(14) . ?
C4 C5 1.400(15) . ?
C4 H4A 0.9300 . ?
C22 C21 1.318(15) . ?
C22 C23 1.422(15) . ?
C22 H22A 0.9300 . ?
C26 C27 1.395(15) . ?
C26 C31 1.405(15) . ?
C16 C17 1.400(15) . ?
C16 C15 1.414(15) . ?
C16 C11 1.432(14) . ?
C9 C8 1.202(15) . ?
C9 C10 1.413(15) . ?
C3 C2 1.375(15) . ?
C3 H3A 0.9300 . ?
C2 C7 1.398(15) . ?
C2 C1 1.498(14) . ?
C32 C29 1.515(14) . ?
C14 C15 1.367(16) . ?
C14 C13 1.424(16) . ?
C14 H14A 0.9300 . ?
C28 C27 1.393(14) . ?
C28 C29 1.397(14) . ?
C28 H28A 0.9300 . ?
C11 C10 1.434(15) . ?
C27 H27A 0.9300 . ?
C29 C30 1.397(15) . ?
C5 C6 1.408(15) . ?
C5 C8 1.437(15) . ?
C18 C19 1.425(14) . ?
C18 C23 1.435(14) . ?
C18 C17 1.440(15) . ?
C17 C24 1.419(15) . ?
C30 C31 1.388(14) . ?
C30 H30A 0.9300 . ?
C31 H31A 0.9300 . ?
C7 C6 1.354(15) . ?
C7 H7A 0.9300 . ?
C15 H15A 0.9300 . ?
C19 C20 1.348(15) . ?
C19 H19A 0.9300 . ?
C23 C10 1.394(14) . ?
C21 C20 1.408(15) . ?
C21 H21A 0.9300 . ?
C20 H20A 0.9300 . ?
C6 H6A 0.9300 . ?
C13 H13A 0.9300 . ?
O5 C35 1.245(13) . ?
N1 C35 1.310(15) . ?
N1 C34 1.407(19) . ?
N1 C33 1.451(16) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?

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
O3W Cd2 O5W 94.4(4) . . ?
O3W Cd2 O4W 87.0(4) . . ?
O5W Cd2 O4W 178.5(4) . . ?
O3W Cd2 O3 138.61(17) . . ?
O5W Cd2 O3 90.8(3) . . ?
O4W Cd2 O3 88.1(3) . . ?
O3W Cd2 O3 138.61(17) . 8_565 ?
O5W Cd2 O3 90.8(3) . 8_565 ?
O4W Cd2 O3 88.1(3) . 8_565 ?
O3 Cd2 O3 82.2(3) . 8_565 ?
O3W Cd2 O4 84.08(17) . 8_565 ?
O5W Cd2 O4 93.17(18) . 8_565 ?
O4W Cd2 O4 86.98(18) . 8_565 ?
O3 Cd2 O4 136.6(2) . 8_565 ?
O3 Cd2 O4 54.6(2) 8_565 8_565 ?
O3W Cd2 O4 84.08(17) . . ?
O5W Cd2 O4 93.17(18) . . ?
O4W Cd2 O4 86.98(18) . . ?
O3 Cd2 O4 54.6(2) . . ?
O3 Cd2 O4 136.6(2) 8_565 . ?
O4 Cd2 O4 167.0(3) 8_565 . ?
O3W Cd2 C32 110.6(2) . . ?
O5W Cd2 C32 93.1(3) . . ?
O4W Cd2 C32 86.4(2) . . ?
O3 Cd2 C32 28.0(3) . . ?
O3 Cd2 C32 110.1(3) 8_565 . ?
O4 Cd2 C32 163.5(3) 8_565 . ?
O4 Cd2 C32 26.6(3) . . ?
O3W Cd2 C32 110.6(2) . 8_565 ?
O5W Cd2 C32 93.1(3) . 8_565 ?
O4W Cd2 C32 86.4(2) . 8_565 ?
O3 Cd2 C32 110.1(3) . 8_565 ?
O3 Cd2 C32 28.0(3) 8_565 8_565 ?
O4 Cd2 C32 26.6(3) 8_565 8_565 ?
O4 Cd2 C32 163.5(3) . 8_565 ?
C32 Cd2 C32 137.7(4) . 8_565 ?
O1W Cd1 O2W 176.3(6) . . ?
O1W Cd1 O2 92.1(2) . . ?
O2W Cd1 O2 87.3(2) . . ?
O1W Cd1 O2 92.1(2) . 8 ?
O2W Cd1 O2 87.3(2) . 8 ?
O2 Cd1 O2 163.3(3) . 8 ?
O1W Cd1 O1 94.8(5) . 8 ?
O2W Cd1 O1 87.9(3) . 8 ?
O2 Cd1 O1 141.2(3) . 8 ?
O2 Cd1 O1 54.2(2) 8 8 ?
O1W Cd1 O1 94.8(5) . . ?
O2W Cd1 O1 87.9(3) . . ?
O2 Cd1 O1 54.2(2) . . ?
O2 Cd1 O1 141.2(3) 8 . ?
O1 Cd1 O1 87.2(3) 8 . ?
O1W Cd1 O4W 93.0(6) . 5_656 ?
O2W Cd1 O4W 83.3(4) . 5_656 ?
O2 Cd1 O4W 81.84(17) . 5_656 ?
O2 Cd1 O4W 81.84(17) 8 5_656 ?
O1 Cd1 O4W 135.57(18) 8 5_656 ?
O1 Cd1 O4W 135.57(18) . 5_656 ?
O1W Cd1 C1 92.7(3) . 8 ?
O2W Cd1 C1 88.6(3) . 8 ?
O2 Cd1 C1 168.1(3) . 8 ?
O2 Cd1 C1 27.0(3) 8 8 ?
O1 Cd1 C1 27.3(3) 8 8 ?
O1 Cd1 C1 114.5(3) . 8 ?
O4W Cd1 C1 108.8(2) 5_656 8 ?
O1W Cd1 C1 92.7(3) . . ?
O2W Cd1 C1 88.6(3) . . ?
O2 Cd1 C1 27.0(3) . . ?
O2 Cd1 C1 168.1(3) 8 . ?
O1 Cd1 C1 114.5(3) 8 . ?
O1 Cd1 C1 27.3(3) . . ?
O4W Cd1 C1 108.8(2) 5_656 . ?
C1 Cd1 C1 141.7(5) 8 . ?
C32 O4 Cd2 90.0(6) . . ?
C32 O3 Cd2 91.5(6) . . ?
C1 O1 Cd1 91.2(7) . . ?
C1 O2 Cd1 93.0(6) . . ?
Cd2 O4W Cd1 130.5(5) . 5_656 ?
C24 C25 C26 175.9(13) . . ?
C13 C12 C11 122.0(11) . . ?
C13 C12 H12A 119.0 . . ?
C11 C12 H12A 119.0 . . ?
C3 C4 C5 122.4(10) . . ?
C3 C4 H4A 118.8 . . ?
C5 C4 H4A 118.8 . . ?
C21 C22 C23 122.1(10) . . ?
C21 C22 H22A 118.9 . . ?
C23 C22 H22A 118.9 . . ?
C27 C26 C31 119.7(9) . . ?
C27 C26 C25 122.4(10) . . ?
C31 C26 C25 117.8(10) . . ?
C17 C16 C15 121.5(10) . . ?
C17 C16 C11 120.1(10) . . ?
C15 C16 C11 118.3(10) . . ?
C8 C9 C10 175.0(12) . . ?
C2 C3 C4 119.7(10) . . ?
C2 C3 H3A 120.2 . . ?
C4 C3 H3A 120.2 . . ?
C3 C2 C7 119.1(10) . . ?
C3 C2 C1 121.6(10) . . ?
C7 C2 C1 119.2(10) . . ?
O4 C32 O3 123.8(9) . . ?
O4 C32 C29 120.5(9) . . ?
O3 C32 C29 115.7(9) . . ?
O4 C32 Cd2 63.4(5) . . ?
O3 C32 Cd2 60.4(5) . . ?
C29 C32 Cd2 175.2(7) . . ?
O2 C1 O1 121.3(10) . . ?
O2 C1 C2 120.6(10) . . ?
O1 C1 C2 118.2(10) . . ?
O2 C1 Cd1 60.0(6) . . ?
O1 C1 Cd1 61.5(5) . . ?
C2 C1 Cd1 174.9(8) . . ?
C15 C14 C13 121.1(11) . . ?
C15 C14 H14A 119.5 . . ?
C13 C14 H14A 119.5 . . ?
C27 C28 C29 121.2(10) . . ?
C27 C28 H28A 119.4 . . ?
C29 C28 H28A 119.4 . . ?
C12 C11 C16 118.7(10) . . ?
C12 C11 C10 121.2(9) . . ?
C16 C11 C10 120.1(10) . . ?
C26 C27 C28 119.5(10) . . ?
C26 C27 H27A 120.3 . . ?
C28 C27 H27A 120.3 . . ?
C28 C29 C30 118.8(10) . . ?
C28 C29 C32 118.2(10) . . ?
C30 C29 C32 122.8(10) . . ?
C4 C5 C6 116.3(10) . . ?
C4 C5 C8 121.4(10) . . ?
C6 C5 C8 122.2(10) . . ?
C19 C18 C23 119.0(10) . . ?
C19 C18 C17 121.0(10) . . ?
C23 C18 C17 120.0(9) . . ?
C16 C17 C24 121.2(11) . . ?
C16 C17 C18 119.7(10) . . ?
C24 C17 C18 119.0(10) . . ?
C31 C30 C29 120.6(10) . . ?
C31 C30 H30A 119.7 . . ?
C29 C30 H30A 119.7 . . ?
C30 C31 C26 120.1(10) . . ?
C30 C31 H31A 120.0 . . ?
C26 C31 H31A 120.0 . . ?
C6 C7 C2 120.9(11) . . ?
C6 C7 H7A 119.5 . . ?
C2 C7 H7A 119.5 . . ?
C14 C15 C16 120.7(11) . . ?
C14 C15 H15A 119.7 . . ?
C16 C15 H15A 119.7 . . ?
C20 C19 C18 120.4(10) . . ?
C20 C19 H19A 119.8 . . ?
C18 C19 H19A 119.8 . . ?
C25 C24 C17 174.1(14) . . ?
C10 C23 C22 123.0(10) . . ?
C10 C23 C18 120.0(10) . . ?
C22 C23 C18 116.9(10) . . ?
C9 C8 C5 173.5(13) . . ?
C22 C21 C20 121.3(11) . . ?
C22 C21 H21A 119.4 . . ?
C20 C21 H21A 119.4 . . ?
C23 C10 C9 121.6(10) . . ?
C23 C10 C11 120.1(10) . . ?
C9 C10 C11 118.3(10) . . ?
C19 C20 C21 120.1(11) . . ?
C19 C20 H20A 119.9 . . ?
C21 C20 H20A 119.9 . . ?
C7 C6 C5 121.5(11) . . ?
C7 C6 H6A 119.3 . . ?
C5 C6 H6A 119.3 . . ?
C12 C13 C14 119.1(11) . . ?
C12 C13 H13A 120.5 . . ?
C14 C13 H13A 120.5 . . ?
C35 N1 C34 119.7(12) . . ?
C35 N1 C33 121.1(13) . . ?
C34 N1 C33 119.2(12) . . ?
O5 C35 N1 125.1(13) . . ?
N1 C34 H34A 109.5 . . ?
N1 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
N1 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N1 C33 H33A 109.5 . . ?
N1 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N1 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 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
O3W Cd2 O4 C32 -175.3(7) . . . . ?
O5W Cd2 O4 C32 90.6(7) . . . . ?
O4W Cd2 O4 C32 -87.9(7) . . . . ?
O3 Cd2 O4 C32 1.8(6) . . . . ?
O3 Cd2 O4 C32 -4.0(8) 8_565 . . . ?
O4 Cd2 O4 C32 -150.4(13) 8_565 . . . ?
C32 Cd2 O4 C32 -21.7(10) 8_565 . . . ?
O3W Cd2 O3 C32 2.6(9) . . . . ?
O5W Cd2 O3 C32 -95.1(6) . . . . ?
O4W Cd2 O3 C32 85.9(6) . . . . ?
O3 Cd2 O3 C32 174.2(5) 8_565 . . . ?
O4 Cd2 O3 C32 169.4(6) 8_565 . . . ?
O4 Cd2 O3 C32 -1.8(6) . . . . ?
C32 Cd2 O3 C32 171.3(8) 8_565 . . . ?
O1W Cd1 O1 C1 86.4(8) . . . . ?
O2W Cd1 O1 C1 -91.0(7) . . . . ?
O2 Cd1 O1 C1 -2.7(7) . . . . ?
O2 Cd1 O1 C1 -174.1(6) 8 . . . ?
O1 Cd1 O1 C1 -179.0(6) 8 . . . ?
O4W Cd1 O1 C1 -12.8(9) 5_656 . . . ?
C1 Cd1 O1 C1 -178.4(9) 8 . . . ?
O1W Cd1 O2 C1 -91.6(9) . . . . ?
O2W Cd1 O2 C1 92.1(8) . . . . ?
O2 Cd1 O2 C1 163.6(11) 8 . . . ?
O1 Cd1 O2 C1 8.8(9) 8 . . . ?
O1 Cd1 O2 C1 2.8(7) . . . . ?
O4W Cd1 O2 C1 175.6(8) 5_656 . . . ?
C1 Cd1 O2 C1 22.1(14) 8 . . . ?
O3W Cd2 O4W Cd1 180.0 . . . 5_656 ?
O5W Cd2 O4W Cd1 0.00(3) . . . 5_656 ?
O3 Cd2 O4W Cd1 41.11(17) . . . 5_656 ?
O3 Cd2 O4W Cd1 -41.11(17) 8_565 . . 5_656 ?
O4 Cd2 O4W Cd1 -95.78(17) 8_565 . . 5_656 ?
O4 Cd2 O4W Cd1 95.78(17) . . . 5_656 ?
C32 Cd2 O4W Cd1 69.1(2) . . . 5_656 ?
C32 Cd2 O4W Cd1 -69.1(2) 8_565 . . 5_656 ?
C24 C25 C26 C27 -107(18) . . . . ?
C24 C25 C26 C31 70(19) . . . . ?
C5 C4 C3 C2 -2.9(18) . . . . ?
C4 C3 C2 C7 1.4(17) . . . . ?
C4 C3 C2 C1 178.0(11) . . . . ?
Cd2 O4 C32 O3 -3.3(11) . . . . ?
Cd2 O4 C32 C29 176.8(9) . . . . ?
Cd2 O3 C32 O4 3.4(12) . . . . ?
Cd2 O3 C32 C29 -176.7(8) . . . . ?
O3W Cd2 C32 O4 5.0(7) . . . . ?
O5W Cd2 C32 O4 -90.9(7) . . . . ?
O4W Cd2 C32 O4 90.5(7) . . . . ?
O3 Cd2 C32 O4 -176.8(11) . . . . ?
O3 Cd2 C32 O4 177.1(6) 8_565 . . . ?
O4 Cd2 C32 O4 156.9(11) 8_565 . . . ?
C32 Cd2 C32 O4 171.1(4) 8_565 . . . ?
O3W Cd2 C32 O3 -178.2(6) . . . . ?
O5W Cd2 C32 O3 85.9(7) . . . . ?
O4W Cd2 C32 O3 -92.7(7) . . . . ?
O3 Cd2 C32 O3 -6.1(6) 8_565 . . . ?
O4 Cd2 C32 O3 -26.3(14) 8_565 . . . ?
O4 Cd2 C32 O3 176.8(11) . . . . ?
C32 Cd2 C32 O3 -12.1(11) 8_565 . . . ?
O3W Cd2 C32 C29 -140(9) . . . . ?
O5W Cd2 C32 C29 124(9) . . . . ?
O4W Cd2 C32 C29 -55(9) . . . . ?
O3 Cd2 C32 C29 38(9) . . . . ?
O3 Cd2 C32 C29 32(9) 8_565 . . . ?
O4 Cd2 C32 C29 12(10) 8_565 . . . ?
O4 Cd2 C32 C29 -145(10) . . . . ?
C32 Cd2 C32 C29 26(10) 8_565 . . . ?
Cd1 O2 C1 O1 -5.0(12) . . . . ?
Cd1 O2 C1 C2 174.1(10) . . . . ?
Cd1 O1 C1 O2 4.9(12) . . . . ?
Cd1 O1 C1 C2 -174.2(9) . . . . ?
C3 C2 C1 O2 169.7(11) . . . . ?
C7 C2 C1 O2 -13.8(17) . . . . ?
C3 C2 C1 O1 -11.2(17) . . . . ?
C7 C2 C1 O1 165.4(11) . . . . ?
C3 C2 C1 Cd1 -96(9) . . . . ?
C7 C2 C1 Cd1 81(9) . . . . ?
O1W Cd1 C1 O2 89.5(9) . . . . ?
O2W Cd1 C1 O2 -87.0(7) . . . . ?
O2 Cd1 C1 O2 -156.8(15) 8 . . . ?
O1 Cd1 C1 O2 -174.0(7) 8 . . . ?
O1 Cd1 C1 O2 -175.1(12) . . . . ?
O4W Cd1 C1 O2 -4.6(8) 5_656 . . . ?
C1 Cd1 C1 O2 -172.8(5) 8 . . . ?
O1W Cd1 C1 O1 -95.4(9) . . . . ?
O2W Cd1 C1 O1 88.2(7) . . . . ?
O2 Cd1 C1 O1 175.1(12) . . . . ?
O2 Cd1 C1 O1 18.3(19) 8 . . . ?
O1 Cd1 C1 O1 1.1(6) 8 . . . ?
O4W Cd1 C1 O1 170.5(7) 5_656 . . . ?
C1 Cd1 C1 O1 2.3(13) 8 . . . ?
O1W Cd1 C1 C2 -8(9) . . . . ?
O2W Cd1 C1 C2 176(9) . . . . ?
O2 Cd1 C1 C2 -98(9) . . . . ?
O2 Cd1 C1 C2 106(9) 8 . . . ?
O1 Cd1 C1 C2 88(9) 8 . . . ?
O1 Cd1 C1 C2 87(9) . . . . ?
O4W Cd1 C1 C2 -102(9) 5_656 . . . ?
C1 Cd1 C1 C2 90(9) 8 . . . ?
C13 C12 C11 C16 -4.2(18) . . . . ?
C13 C12 C11 C10 176.1(12) . . . . ?
C17 C16 C11 C12 -179.1(11) . . . . ?
C15 C16 C11 C12 3.9(16) . . . . ?
C17 C16 C11 C10 0.7(17) . . . . ?
C15 C16 C11 C10 -176.3(11) . . . . ?
C31 C26 C27 C28 -2.8(16) . . . . ?
C25 C26 C27 C28 174.3(10) . . . . ?
C29 C28 C27 C26 2.6(16) . . . . ?
C27 C28 C29 C30 -2.8(17) . . . . ?
C27 C28 C29 C32 -179.3(9) . . . . ?
O4 C32 C29 C28 -9.5(16) . . . . ?
O3 C32 C29 C28 170.6(10) . . . . ?
Cd2 C32 C29 C28 134(9) . . . . ?
O4 C32 C29 C30 174.0(11) . . . . ?
O3 C32 C29 C30 -5.8(16) . . . . ?
Cd2 C32 C29 C30 -42(10) . . . . ?
C3 C4 C5 C6 3.6(17) . . . . ?
C3 C4 C5 C8 -171.8(11) . . . . ?
C15 C16 C17 C24 -8.0(19) . . . . ?
C11 C16 C17 C24 175.2(11) . . . . ?
C15 C16 C17 C18 174.7(11) . . . . ?
C11 C16 C17 C18 -2.2(18) . . . . ?
C19 C18 C17 C16 -177.5(11) . . . . ?
C23 C18 C17 C16 1.5(18) . . . . ?
C19 C18 C17 C24 5.1(18) . . . . ?
C23 C18 C17 C24 -175.9(11) . . . . ?
C28 C29 C30 C31 3.1(18) . . . . ?
C32 C29 C30 C31 179.5(11) . . . . ?
C29 C30 C31 C26 -3.3(18) . . . . ?
C27 C26 C31 C30 3.1(18) . . . . ?
C25 C26 C31 C30 -174.1(11) . . . . ?
C3 C2 C7 C6 -0.8(17) . . . . ?
C1 C2 C7 C6 -177.4(10) . . . . ?
C13 C14 C15 C16 -2.1(18) . . . . ?
C17 C16 C15 C14 -177.8(12) . . . . ?
C11 C16 C15 C14 -0.9(17) . . . . ?
C23 C18 C19 C20 -3.3(17) . . . . ?
C17 C18 C19 C20 175.7(12) . . . . ?
C26 C25 C24 C17 -93(23) . . . . ?
C16 C17 C24 C25 -131(12) . . . . ?
C18 C17 C24 C25 47(13) . . . . ?
C21 C22 C23 C10 -178.0(12) . . . . ?
C21 C22 C23 C18 0.8(17) . . . . ?
C19 C18 C23 C10 179.8(11) . . . . ?
C17 C18 C23 C10 0.8(17) . . . . ?
C19 C18 C23 C22 1.0(16) . . . . ?
C17 C18 C23 C22 -178.0(11) . . . . ?
C10 C9 C8 C5 -41(23) . . . . ?
C4 C5 C8 C9 68(11) . . . . ?
C6 C5 C8 C9 -107(11) . . . . ?
C23 C22 C21 C20 0(2) . . . . ?
C22 C23 C10 C9 -3.8(18) . . . . ?
C18 C23 C10 C9 177.4(11) . . . . ?
C22 C23 C10 C11 176.4(11) . . . . ?
C18 C23 C10 C11 -2.4(17) . . . . ?
C8 C9 C10 C23 -169(15) . . . . ?
C8 C9 C10 C11 11(16) . . . . ?
C12 C11 C10 C23 -178.6(10) . . . . ?
C16 C11 C10 C23 1.7(18) . . . . ?
C12 C11 C10 C9 1.6(18) . . . . ?
C16 C11 C10 C9 -178.1(11) . . . . ?
C18 C19 C20 C21 3.8(19) . . . . ?
C22 C21 C20 C19 -2(2) . . . . ?
C2 C7 C6 C5 1.6(17) . . . . ?
C4 C5 C6 C7 -2.9(17) . . . . ?
C8 C5 C6 C7 172.4(11) . . . . ?
C11 C12 C13 C14 1.3(19) . . . . ?
C15 C14 C13 C12 1.9(19) . . . . ?
C34 N1 C35 O5 3(2) . . . . ?
C33 N1 C35 O5 -174.9(12) . . . . ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        25.99
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         2.027
_refine_diff_density_min         -2.366
_refine_diff_density_rms         0.224
_database_code_depnum_ccdc_archive 'CCDC 940371'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_compound3


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H46 Eu O12 N2'
_chemical_formula_weight         1066.93

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'
Eu Eu -0.1578 3.6682 '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                   9.9355(10)
_cell_length_b                   12.1661(13)
_cell_length_c                   23.473(3)
_cell_angle_alpha                75.392(2)
_cell_angle_beta                 80.660(2)
_cell_angle_gamma                79.549(2)
_cell_volume                     2679.7(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.111
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             894
_exptl_absorpt_coefficient_mu    1.214
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7512
_exptl_absorpt_correction_T_max  0.8389
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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  'Brucker SMART APEX'
_diffrn_measurement_method       '\w scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10383
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1151
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.14
_diffrn_reflns_theta_max         26.00
_reflns_number_total             10383
_reflns_number_gt                7839
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       SMART
_computing_cell_refinement       SMART
_computing_data_reduction        SAINT-Plus
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of 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^)+(0.0311P)^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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10383
_refine_ls_number_parameters     523
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0511
_refine_ls_wR_factor_ref         0.1132
_refine_ls_wR_factor_gt          0.1077
_refine_ls_goodness_of_fit_ref   0.934
_refine_ls_restrained_S_all      0.934
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.004

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
Eu1 Eu 0.73631(3) 0.51784(3) 0.504502(10) 0.03473(10) Uani 1 1 d . . .
O1 O 0.6683(3) 0.3368(3) 0.56214(15) 0.0473(10) Uani 1 1 d . . .
O4 O -0.1227(3) -0.3937(3) 1.42055(14) 0.0497(11) Uani 1 1 d . . .
O5 O 0.6058(4) 0.4708(3) 0.44166(14) 0.0468(10) Uani 1 1 d . . .
C32 C 0.0018(6) -0.4055(5) 1.4014(2) 0.0374(13) Uani 1 1 d . . .
O3 O 0.0947(4) -0.4635(4) 1.43162(15) 0.0533(11) Uani 1 1 d . . .
O6 O 0.4191(4) 0.4413(4) 0.41138(14) 0.0485(11) Uani 1 1 d . . .
C33 C 0.5440(5) 0.4573(5) 0.4029(2) 0.0354(13) Uani 1 1 d . . .
O3W O 0.8964(3) 0.3591(3) 0.46870(14) 0.0479(10) Uani 1 1 d . . .
O2 O 0.8404(4) 0.1928(4) 0.56834(17) 0.0672(13) Uani 1 1 d . . .
O2W O 0.8027(4) 0.6920(4) 0.52698(17) 0.0586(12) Uani 1 1 d . . .
C44 C 0.8687(5) 0.4648(5) 0.0176(2) 0.0368(13) Uani 1 1 d . . .
C7 C 0.5362(6) 0.2378(5) 0.6724(2) 0.0547(17) Uani 1 1 d . . .
H7A H 0.4905 0.3036 0.6496 0.066 Uiso 1 1 calc R . .
O1W O 0.5844(4) 0.6923(3) 0.46122(16) 0.0546(11) Uani 1 1 d . . .
C34 C 0.6175(5) 0.4612(5) 0.3419(2) 0.0386(14) Uani 1 1 d . . .
C29 C 0.0450(5) -0.3460(5) 1.3378(2) 0.0382(14) Uani 1 1 d . . .
C46 C 0.9273(5) 0.4819(5) -0.0433(2) 0.0390(13) Uani 1 1 d . . .
C45 C 0.9398(5) 0.4851(5) 0.0592(2) 0.0360(13) Uani 1 1 d . . .
C35 C 0.7488(6) 0.4864(6) 0.3270(2) 0.061(2) Uani 1 1 d . . .
H35A H 0.7935 0.5007 0.3557 0.074 Uiso 1 1 calc R . .
C16 C 0.4100(5) -0.1472(5) 1.0329(2) 0.0387(14) Uani 1 1 d . . .
C24 C 0.2241(6) -0.1332(5) 1.1146(2) 0.0484(16) Uani 1 1 d . . .
C1 C 0.7290(6) 0.2422(5) 0.5887(2) 0.0447(15) Uani 1 1 d . . .
C23 C 0.2614(6) 0.0364(5) 0.9560(2) 0.0406(14) Uani 1 1 d . . .
C22 C 0.3868(6) -0.0218(5) 0.9344(2) 0.0404(14) Uani 1 1 d . . .
C21 C 0.4616(5) -0.1125(5) 0.9715(2) 0.0400(14) Uani 1 1 d . . .
C15 C 0.2820(6) -0.0903(5) 1.0549(2) 0.0408(14) Uani 1 1 d . . .
C41 C 0.8768(6) 0.4775(5) 0.1202(2) 0.0465(15) Uani 1 1 d . . .
C40 C 0.8211(6) 0.4737(5) 0.1681(2) 0.0512(16) Uani 1 1 d . . .
C2 C 0.6623(6) 0.1864(5) 0.6496(2) 0.0437(15) Uani 1 1 d . . .
C14 C 0.2092(5) 0.0024(5) 1.0171(2) 0.0398(14) Uani 1 1 d . . .
C30 C 0.1749(6) -0.3768(6) 1.3111(2) 0.0555(18) Uani 1 1 d . . .
H30A H 0.2357 -0.4343 1.3320 0.067 Uiso 1 1 calc R . .
C5 C 0.5466(7) 0.0948(5) 0.7639(2) 0.0544(17) Uani 1 1 d . . .
C26 C 0.1292(6) -0.2359(6) 1.2225(2) 0.0522(17) Uani 1 1 d . . .
C17 C 0.4912(6) -0.2358(5) 1.0692(2) 0.0484(16) Uani 1 1 d . . .
H17A H 0.4602 -0.2578 1.1094 0.058 Uiso 1 1 calc R . .
C43 C 0.7359(6) 0.4286(5) 0.0326(3) 0.0510(16) Uani 1 1 d . . .
H43A H 0.6958 0.4166 0.0719 0.061 Uiso 1 1 calc R . .
C6 C 0.4777(6) 0.1909(6) 0.7294(2) 0.0606(19) Uani 1 1 d . . .
H6A H 0.3919 0.2244 0.7443 0.073 Uiso 1 1 calc R . .
C25 C 0.1773(6) -0.1763(6) 1.1625(2) 0.0545(17) Uani 1 1 d . . .
C28 C -0.0421(6) -0.2615(6) 1.3065(2) 0.0592(19) Uani 1 1 d . . .
H28A H -0.1307 -0.2407 1.3243 0.071 Uiso 1 1 calc R . .
C9 C 0.4416(6) 0.0153(5) 0.8728(2) 0.0499(16) Uani 1 1 d . . .
C20 C 0.5879(6) -0.1731(5) 0.9509(3) 0.0524(16) Uani 1 1 d . . .
H20A H 0.6223 -0.1531 0.9110 0.063 Uiso 1 1 calc R . .
C8 C 0.4881(6) 0.0503(5) 0.8239(2) 0.0566(17) Uani 1 1 d . . .
C37 C 0.7544(6) 0.4717(5) 0.2279(2) 0.0497(16) Uani 1 1 d . . .
C31 C 0.2158(6) -0.3229(6) 1.2534(2) 0.0611(19) Uani 1 1 d . . .
H31A H 0.3032 -0.3460 1.2352 0.073 Uiso 1 1 calc R . .
C47 C 0.8498(6) 0.4623(5) -0.0847(2) 0.0509(16) Uani 1 1 d . . .
H47A H 0.8865 0.4733 -0.1244 0.061 Uiso 1 1 calc R . .
C36 C 0.8166(6) 0.4912(6) 0.2709(2) 0.065(2) Uani 1 1 d . . .
H36A H 0.9064 0.5080 0.2622 0.079 Uiso 1 1 calc R . .
C13 C 0.0848(6) 0.0636(6) 1.0388(3) 0.0559(17) Uani 1 1 d . . .
H13A H 0.0486 0.0422 1.0784 0.067 Uiso 1 1 calc R . .
C10 C 0.1856(6) 0.1299(5) 0.9199(3) 0.0529(17) Uani 1 1 d . . .
H10A H 0.2181 0.1524 0.8799 0.064 Uiso 1 1 calc R . .
C39 C 0.5545(6) 0.4405(6) 0.2993(2) 0.065(2) Uani 1 1 d . . .
H39A H 0.4654 0.4224 0.3086 0.078 Uiso 1 1 calc R . .
C27 C -0.0019(6) -0.2063(6) 1.2493(2) 0.067(2) Uani 1 1 d . . .
H27A H -0.0632 -0.1489 1.2286 0.080 Uiso 1 1 calc R . .
C18 C 0.6119(6) -0.2896(5) 1.0478(3) 0.0556(17) Uani 1 1 d . . .
H18A H 0.6637 -0.3471 1.0731 0.067 Uiso 1 1 calc R . .
C11 C 0.0689(7) 0.1869(6) 0.9413(3) 0.067(2) Uani 1 1 d . . .
H11A H 0.0214 0.2483 0.9163 0.080 Uiso 1 1 calc R . .
C42 C 0.6664(6) 0.4114(6) -0.0091(3) 0.0628(19) Uani 1 1 d . . .
H42A H 0.5798 0.3882 0.0020 0.075 Uiso 1 1 calc R . .
C19 C 0.6596(6) -0.2588(6) 0.9873(3) 0.0604(18) Uani 1 1 d . . .
H19A H 0.7415 -0.2980 0.9722 0.072 Uiso 1 1 calc R . .
C3 C 0.7282(6) 0.0892(6) 0.6831(3) 0.065(2) Uani 1 1 d . . .
H3A H 0.8107 0.0525 0.6671 0.078 Uiso 1 1 calc R . .
C38 C 0.6211(7) 0.4461(7) 0.2417(2) 0.074(2) Uani 1 1 d . . .
H38A H 0.5762 0.4326 0.2128 0.088 Uiso 1 1 calc R . .
C48 C 0.7243(6) 0.4282(6) -0.0679(3) 0.0598(18) Uani 1 1 d . . .
H48A H 0.6764 0.4158 -0.0961 0.072 Uiso 1 1 calc R . .
C4 C 0.6727(7) 0.0447(6) 0.7409(3) 0.079(2) Uani 1 1 d . . .
H4A H 0.7209 -0.0190 0.7642 0.094 Uiso 1 1 calc R . .
C12 C 0.0177(6) 0.1546(6) 1.0013(3) 0.0630(19) Uani 1 1 d . . .
H12A H -0.0632 0.1956 1.0159 0.076 Uiso 1 1 calc 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
Eu1 0.02786(15) 0.0528(2) 0.01783(13) 0.00088(12) 0.00286(10) -0.00909(13)
O1 0.036(2) 0.057(3) 0.034(2) 0.016(2) -0.0014(17) -0.007(2)
O4 0.030(2) 0.071(3) 0.033(2) 0.006(2) 0.0093(17) -0.006(2)
O5 0.044(2) 0.075(3) 0.0203(18) -0.0089(19) 0.0024(17) -0.012(2)
C32 0.045(3) 0.046(4) 0.019(3) 0.002(2) -0.002(2) -0.017(3)
O3 0.039(2) 0.087(3) 0.027(2) 0.009(2) -0.0040(17) -0.021(2)
O6 0.038(2) 0.079(3) 0.029(2) -0.016(2) 0.0082(17) -0.015(2)
C33 0.036(3) 0.047(4) 0.020(3) -0.006(2) 0.003(2) -0.004(3)
O3W 0.038(2) 0.067(3) 0.033(2) -0.006(2) 0.0072(17) -0.009(2)
O2 0.056(3) 0.068(3) 0.051(3) 0.009(2) 0.016(2) 0.007(2)
O2W 0.044(2) 0.070(3) 0.067(3) -0.022(2) -0.003(2) -0.018(2)
C44 0.038(3) 0.038(3) 0.031(3) -0.011(3) 0.010(2) -0.004(3)
C7 0.055(4) 0.056(4) 0.035(3) 0.013(3) 0.005(3) -0.001(3)
O1W 0.044(2) 0.059(3) 0.052(2) 0.007(2) -0.0117(19) -0.008(2)
C34 0.035(3) 0.058(4) 0.023(3) -0.012(3) 0.002(2) -0.008(3)
C29 0.036(3) 0.053(4) 0.023(3) 0.000(3) -0.002(2) -0.016(3)
C46 0.043(3) 0.036(3) 0.035(3) -0.008(3) 0.002(3) -0.004(3)
C45 0.039(3) 0.040(3) 0.025(3) -0.011(2) 0.006(2) -0.002(3)
C35 0.044(4) 0.116(6) 0.033(3) -0.027(4) 0.007(3) -0.033(4)
C16 0.044(3) 0.045(4) 0.024(3) 0.005(3) -0.002(2) -0.021(3)
C24 0.054(4) 0.059(4) 0.029(3) 0.002(3) 0.000(3) -0.020(3)
C1 0.042(3) 0.054(4) 0.034(3) 0.002(3) -0.002(3) -0.014(3)
C23 0.047(3) 0.039(3) 0.031(3) 0.006(3) -0.003(3) -0.013(3)
C22 0.045(3) 0.047(4) 0.025(3) 0.002(3) 0.002(2) -0.017(3)
C21 0.041(3) 0.047(4) 0.028(3) 0.001(3) -0.001(2) -0.013(3)
C15 0.047(3) 0.048(4) 0.024(3) 0.005(3) 0.000(2) -0.018(3)
C41 0.044(3) 0.058(4) 0.033(3) -0.010(3) 0.003(3) -0.004(3)
C40 0.052(4) 0.067(5) 0.030(3) -0.008(3) 0.004(3) -0.011(3)
C2 0.047(3) 0.048(4) 0.028(3) 0.003(3) 0.002(3) -0.010(3)
C14 0.040(3) 0.041(4) 0.034(3) 0.000(3) 0.001(2) -0.013(3)
C30 0.043(4) 0.075(5) 0.032(3) 0.011(3) 0.001(3) -0.004(3)
C5 0.070(4) 0.051(4) 0.031(3) 0.010(3) 0.005(3) -0.017(4)
C26 0.053(4) 0.064(4) 0.030(3) 0.005(3) 0.007(3) -0.018(3)
C17 0.059(4) 0.045(4) 0.038(3) 0.005(3) -0.014(3) -0.011(3)
C43 0.046(4) 0.060(4) 0.046(4) -0.018(3) 0.014(3) -0.015(3)
C6 0.064(4) 0.064(5) 0.033(3) 0.006(3) 0.014(3) 0.001(4)
C25 0.055(4) 0.071(5) 0.029(3) 0.006(3) 0.004(3) -0.021(3)
C28 0.038(3) 0.079(5) 0.038(3) 0.014(3) 0.004(3) 0.002(3)
C9 0.055(4) 0.046(4) 0.040(3) 0.007(3) -0.002(3) -0.016(3)
C20 0.047(4) 0.058(4) 0.044(4) -0.003(3) 0.006(3) -0.010(3)
C8 0.071(4) 0.055(4) 0.035(3) 0.006(3) 0.000(3) -0.017(4)
C37 0.045(4) 0.062(4) 0.032(3) -0.007(3) 0.012(3) -0.002(3)
C31 0.039(3) 0.091(6) 0.039(3) -0.002(4) 0.015(3) -0.012(4)
C47 0.059(4) 0.058(4) 0.036(3) -0.016(3) -0.002(3) -0.005(3)
C36 0.051(4) 0.118(6) 0.032(3) -0.019(4) 0.012(3) -0.037(4)
C13 0.050(4) 0.063(5) 0.053(4) -0.016(4) 0.007(3) -0.010(4)
C10 0.052(4) 0.050(4) 0.049(4) 0.006(3) -0.006(3) -0.012(3)
C39 0.048(4) 0.116(6) 0.038(3) -0.028(4) 0.009(3) -0.025(4)
C27 0.057(4) 0.085(5) 0.031(3) 0.023(3) 0.004(3) 0.001(4)
C18 0.058(4) 0.040(4) 0.064(4) 0.003(3) -0.027(3) -0.003(3)
C11 0.072(5) 0.054(5) 0.067(5) 0.012(4) -0.023(4) -0.013(4)
C42 0.040(4) 0.072(5) 0.080(5) -0.025(4) 0.005(4) -0.017(4)
C19 0.044(4) 0.057(5) 0.073(5) -0.012(4) 0.002(3) -0.003(3)
C3 0.057(4) 0.063(5) 0.047(4) 0.016(3) 0.012(3) 0.009(4)
C38 0.071(5) 0.128(7) 0.027(3) -0.028(4) 0.001(3) -0.019(5)
C48 0.056(4) 0.075(5) 0.056(4) -0.023(4) -0.008(3) -0.015(4)
C4 0.082(5) 0.065(5) 0.051(4) 0.026(4) 0.012(4) 0.014(4)
C12 0.042(4) 0.054(5) 0.091(5) -0.023(4) 0.003(4) -0.001(3)

_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
Eu1 O3 2.328(4) 2_657 ?
Eu1 O5 2.346(4) . ?
Eu1 O4 2.363(3) 1_664 ?
Eu1 O6 2.399(3) 2_666 ?
Eu1 O1 2.425(4) . ?
Eu1 O1W 2.463(4) . ?
Eu1 O3W 2.498(4) . ?
Eu1 O2W 2.527(4) . ?
Eu1 C33 3.261(5) 2_666 ?
O1 C1 1.259(6) . ?
O4 C32 1.241(6) . ?
O4 Eu1 2.363(3) 1_446 ?
O5 C33 1.234(5) . ?
C32 O3 1.255(6) . ?
C32 C29 1.517(6) . ?
O3 Eu1 2.328(3) 2_657 ?
O6 C33 1.268(5) . ?
O6 Eu1 2.399(3) 2_666 ?
C33 C34 1.491(6) . ?
C33 Eu1 3.261(5) 2_666 ?
O2 C1 1.244(6) . ?
C44 C45 1.387(7) . ?
C44 C46 1.431(6) . ?
C44 C43 1.428(7) . ?
C7 C2 1.384(7) . ?
C7 C6 1.391(7) . ?
C34 C39 1.358(7) . ?
C34 C35 1.364(7) . ?
C29 C28 1.358(7) . ?
C29 C30 1.371(7) . ?
C46 C47 1.421(7) . ?
C46 C45 1.414(7) 2_765 ?
C45 C46 1.414(7) 2_765 ?
C45 C41 1.453(7) . ?
C35 C36 1.371(7) . ?
C16 C17 1.408(7) . ?
C16 C15 1.418(7) . ?
C16 C21 1.433(6) . ?
C24 C25 1.173(7) . ?
C24 C15 1.431(7) . ?
C1 C2 1.519(7) . ?
C23 C22 1.403(7) . ?
C23 C10 1.410(7) . ?
C23 C14 1.425(7) . ?
C22 C21 1.399(7) . ?
C22 C9 1.447(7) . ?
C21 C20 1.414(7) . ?
C15 C14 1.411(7) . ?
C41 C40 1.164(7) . ?
C40 C37 1.448(7) . ?
C2 C3 1.364(7) . ?
C14 C13 1.413(7) . ?
C30 C31 1.378(7) . ?
C5 C4 1.378(8) . ?
C5 C6 1.379(8) . ?
C5 C8 1.444(7) . ?
C26 C31 1.368(8) . ?
C26 C27 1.379(7) . ?
C26 C25 1.458(7) . ?
C17 C18 1.344(8) . ?
C43 C42 1.362(8) . ?
C28 C27 1.372(7) . ?
C9 C8 1.167(7) . ?
C20 C19 1.343(8) . ?
C37 C36 1.354(7) . ?
C37 C38 1.384(8) . ?
C47 C48 1.353(7) . ?
C13 C12 1.370(8) . ?
C10 C11 1.331(8) . ?
C39 C38 1.395(7) . ?
C18 C19 1.400(8) . ?
C11 C12 1.400(8) . ?
C42 C48 1.387(8) . ?
C3 C4 1.392(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Eu1 O5 149.77(15) 2_657 . ?
O3 Eu1 O4 96.42(12) 2_657 1_664 ?
O5 Eu1 O4 89.58(12) . 1_664 ?
O3 Eu1 O6 85.92(12) 2_657 2_666 ?
O5 Eu1 O6 107.25(12) . 2_666 ?
O4 Eu1 O6 141.91(14) 1_664 2_666 ?
O3 Eu1 O1 80.78(12) 2_657 . ?
O5 Eu1 O1 77.49(12) . . ?
O4 Eu1 O1 144.91(13) 1_664 . ?
O6 Eu1 O1 73.09(13) 2_666 . ?
O3 Eu1 O1W 138.67(14) 2_657 . ?
O5 Eu1 O1W 71.54(13) . . ?
O4 Eu1 O1W 76.70(12) 1_664 . ?
O6 Eu1 O1W 76.80(13) 2_666 . ?
O1 Eu1 O1W 127.31(12) . . ?
O3 Eu1 O3W 75.30(13) 2_657 . ?
O5 Eu1 O3W 78.09(12) . . ?
O4 Eu1 O3W 73.69(13) 1_664 . ?
O6 Eu1 O3W 142.25(13) 2_666 . ?
O1 Eu1 O3W 71.78(12) . . ?
O1W Eu1 O3W 137.26(12) . . ?
O3 Eu1 O2W 69.27(14) 2_657 . ?
O5 Eu1 O2W 140.10(13) . . ?
O4 Eu1 O2W 72.16(13) 1_664 . ?
O6 Eu1 O2W 73.29(12) 2_666 . ?
O1 Eu1 O2W 135.97(13) . . ?
O1W Eu1 O2W 69.87(13) . . ?
O3W Eu1 O2W 126.64(12) . . ?
O3 Eu1 C33 101.60(12) 2_657 2_666 ?
O5 Eu1 C33 88.24(12) . 2_666 ?
O4 Eu1 C33 147.53(13) 1_664 2_666 ?
O6 Eu1 C33 19.14(12) 2_666 2_666 ?
O1 Eu1 C33 65.50(13) . 2_666 ?
O1W Eu1 C33 71.90(12) . 2_666 ?
O3W Eu1 C33 137.02(13) . 2_666 ?
O2W Eu1 C33 89.24(13) . 2_666 ?
C1 O1 Eu1 136.0(3) . . ?
C32 O4 Eu1 136.3(3) . 1_446 ?
C33 O5 Eu1 171.6(3) . . ?
O3 C32 O4 124.0(4) . . ?
O3 C32 C29 117.8(5) . . ?
O4 C32 C29 118.2(5) . . ?
C32 O3 Eu1 162.4(4) . 2_657 ?
C33 O6 Eu1 122.5(3) . 2_666 ?
O5 C33 O6 123.9(4) . . ?
O5 C33 C34 119.4(5) . . ?
O6 C33 C34 116.7(5) . . ?
O5 C33 Eu1 86.7(3) . 2_666 ?
O6 C33 Eu1 38.4(2) . 2_666 ?
C34 C33 Eu1 152.0(4) . 2_666 ?
C45 C44 C46 119.9(5) . . ?
C45 C44 C43 122.6(5) . . ?
C46 C44 C43 117.5(5) . . ?
C2 C7 C6 120.0(5) . . ?
C39 C34 C35 117.9(5) . . ?
C39 C34 C33 120.7(5) . . ?
C35 C34 C33 121.4(5) . . ?
C28 C29 C30 119.0(5) . . ?
C28 C29 C32 121.4(5) . . ?
C30 C29 C32 119.7(5) . . ?
C47 C46 C45 123.1(5) . 2_765 ?
C47 C46 C44 118.1(5) . . ?
C45 C46 C44 118.8(5) 2_765 . ?
C44 C45 C46 121.3(4) . 2_765 ?
C44 C45 C41 120.5(5) . . ?
C46 C45 C41 118.1(5) 2_765 . ?
C34 C35 C36 121.8(5) . . ?
C17 C16 C15 122.8(5) . . ?
C17 C16 C21 117.9(5) . . ?
C15 C16 C21 119.3(5) . . ?
C25 C24 C15 174.9(7) . . ?
O2 C1 O1 123.9(5) . . ?
O2 C1 C2 118.4(5) . . ?
O1 C1 C2 117.7(5) . . ?
C22 C23 C10 122.5(5) . . ?
C22 C23 C14 119.3(5) . . ?
C10 C23 C14 118.2(5) . . ?
C21 C22 C23 121.3(5) . . ?
C21 C22 C9 119.5(5) . . ?
C23 C22 C9 119.1(5) . . ?
C22 C21 C20 122.6(5) . . ?
C22 C21 C16 119.8(5) . . ?
C20 C21 C16 117.6(5) . . ?
C16 C15 C14 120.2(4) . . ?
C16 C15 C24 118.9(5) . . ?
C14 C15 C24 120.8(5) . . ?
C40 C41 C45 177.1(7) . . ?
C41 C40 C37 178.1(7) . . ?
C3 C2 C7 119.6(5) . . ?
C3 C2 C1 120.8(5) . . ?
C7 C2 C1 119.5(5) . . ?
C13 C14 C15 121.0(5) . . ?
C13 C14 C23 118.9(5) . . ?
C15 C14 C23 120.1(5) . . ?
C29 C30 C31 120.3(6) . . ?
C4 C5 C6 119.4(5) . . ?
C4 C5 C8 120.9(6) . . ?
C6 C5 C8 119.7(6) . . ?
C31 C26 C27 118.7(5) . . ?
C31 C26 C25 119.7(5) . . ?
C27 C26 C25 121.6(6) . . ?
C18 C17 C16 122.3(5) . . ?
C42 C43 C44 121.7(5) . . ?
C5 C6 C7 120.2(6) . . ?
C24 C25 C26 175.5(7) . . ?
C29 C28 C27 121.3(5) . . ?
C8 C9 C22 176.2(7) . . ?
C19 C20 C21 121.9(5) . . ?
C9 C8 C5 179.1(7) . . ?
C36 C37 C38 118.7(5) . . ?
C36 C37 C40 123.4(5) . . ?
C38 C37 C40 117.8(6) . . ?
C30 C31 C26 120.7(5) . . ?
C48 C47 C46 121.9(5) . . ?
C37 C36 C35 120.7(5) . . ?
C12 C13 C14 119.7(6) . . ?
C11 C10 C23 122.1(6) . . ?
C34 C39 C38 121.2(6) . . ?
C28 C27 C26 120.0(6) . . ?
C17 C18 C19 119.8(6) . . ?
C10 C11 C12 120.0(6) . . ?
C43 C42 C48 120.2(6) . . ?
C20 C19 C18 120.4(6) . . ?
C2 C3 C4 120.5(6) . . ?
C39 C38 C37 119.5(6) . . ?
C47 C48 C42 120.5(6) . . ?
C5 C4 C3 120.2(6) . . ?
C13 C12 C11 121.1(6) . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         0.776
_refine_diff_density_min         -0.511
_refine_diff_density_rms         0.099

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
1 -0.040 0.000 0.500 967.5 33.6
_platon_squeeze_details          
;
;


#_eof
#End of Crystallographic Information File 
_database_code_depnum_ccdc_archive 'CCDC 940372'