data_da253 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          
'C50 H32 Ce0.70 N5 O19 Y1.30, 5(C5 H5 N)' 
_chemical_formula_sum 
 'C75 H57 Ce0.70 N10 O19 Y1.30' 
_chemical_formula_weight          1615.97 
 
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' 
 'Ce'  'Ce'  -0.2486   2.6331 
 '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' 
 'Y'  'Y'  -2.7962   3.5667 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            monoclinic 
_symmetry_space_group_name_H-M    P21/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                    14.4500(10) 
_cell_length_b                    15.867(2) 
_cell_length_c                    35.483(3) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  110.535(7) 
_cell_angle_gamma                 90.00 
_cell_volume                      7618.5(13) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     150(2) 
_cell_measurement_reflns_used     1785 
_cell_measurement_theta_min       2.59 
_cell_measurement_theta_max       28.83 
 
_exptl_crystal_description        plate 
_exptl_crystal_colour             orange 
_exptl_crystal_size_max           0.16 
_exptl_crystal_size_mid           0.06 
_exptl_crystal_size_min           0.02 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.409 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              3281 
_exptl_absorpt_coefficient_mu     1.474 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.79 
_exptl_absorpt_correction_T_max   0.97 
_exptl_absorpt_process_details    
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.19 (release 28-02-2008 CrysAlis171 .NET)
(compiled Feb 28 2008,12:10:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
; 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       150(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'Enhance (Mo) X-ray Source' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   CCD 
_diffrn_measurement_method        'omega scans' 
_diffrn_detector_area_resol_mean  16.3990 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             35009 
_diffrn_reflns_av_R_equivalents   0.2088 
_diffrn_reflns_av_sigmaI/netI     0.1894 
_diffrn_reflns_limit_h_min        -13 
_diffrn_reflns_limit_h_max        14 
_diffrn_reflns_limit_k_min        -15 
_diffrn_reflns_limit_k_max        15 
_diffrn_reflns_limit_l_min        -35 
_diffrn_reflns_limit_l_max        32 
_diffrn_reflns_theta_min          2.59 
_diffrn_reflns_theta_max          20.81 
_reflns_number_total              7964 
_reflns_number_gt                 4105 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        
;
 CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.19
; 
_computing_cell_refinement        
;
 CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.19
; 
_computing_data_reduction         
;
 CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.19
;  
_computing_structure_solution     'SIR97 (Altomare, 1999)' 
_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. All non-hydrogens were
 refined anisotropically. One of the metal sites (1) showed either larger
 or lower Ueq value compared to the other site (2) when occupied by 
 either a Ce atom or a Y atom. The site was thus refined as being 
 occupied with two metal atoms Ce2 and Y2 whose displacement parameters 
 were forced to be identical (EADP). Their relative occupancy refined to
 0.70:0.30. The nitrate coordinated to this metal site is disordered
 over two positions, one in a monocoordinating mode, and the other in a
 chelating mode. On basis of the structures of other compounds of the same
 family, the chelating mode corresponds to the molecules with the site
 occupied by Ce2, while the monocoordinating mode with the site occupied
 with Y2. Accordingly, the relative occupancies of these two positions 
 were refined together with that of the metals. Displacement parameters
 restraints were used to refine this disordered nitrate, as well as for
 the lattice pyridine molecules. Hydrogens were placed geometrically on
 their carrier atom and refined with a riding model where possible.
 Hydrogens on the coordinated water molecule O19 and on the protonated
 carboxylic group could not be found nor fixed and are not included in
 the structural model. At the end of the refinement a few residual electron
 density peaks remained that could not be modeled satisfactorily as
 solvent molecules. This was analyzed and taken into account with
 PLATON/SQUEEZE that recovered a total of 31 electrons per cel, over two
 voids of ca 483 cubic angstrom each. These figures would agree with at
 most one additional diffuse pyridine molecule.
; 

_vrf_PLAT027_da253
;
PROBLEM: _diffrn_reflns_theta_full (too) Low ............      20.80 Deg. 
RESPONSE: Very poor diffraction at high angles/resolution was repeatedly
 observed on several crystals, resulting in a low theta_full. The data
 were cut at 1.0 angstrom resolution du to I/sigma(I) well below 1, and
 high Rint values. This likely originates from the large fraction of the 
 cell occupied by lattice (disordered) pyridine molecules, as well as
 from damage of the crystals upon mounting due to solvent loss.
;

_vrf_THETM01_da253
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Poor diffraction at high angles/resolution was repeatedly
 observed on several well-shaped crystals, resulting in low theta_full
 and theta max. The data were cut at 1.0 angstrom resolution du to 
 I/sigma(I) well below 1, and high Rint values. This likely originates 
 from the large fraction of the cell occupied by lattice (disordered) 
 pyridine molecules, as well as from damage of the crystals upon mounting 
 due to solvent loss.
;

_vrf_PLAT430_da253
;
PROBLEM: Short Inter D...A Contact
RESPONSE: Hydrogens on the coordinated water molecule O19 and on the
protonated carboxylic group O1-O2 could not be found in difference Fourier
maps and are omitted in the structural model. These short D A contacts
clearly correspond to the hydrogen bonds these missing hydrogens would
participate in. 
;

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     0.000     0.857     0.250     483.2      15.9
         2     0.000     0.609     0.750     483.2      15.5
_platon_squeeze_details
; ?
;
 
_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^)+(0.1340P)^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          7964 
_refine_ls_number_parameters      932 
_refine_ls_number_restraints      347 
_refine_ls_R_factor_all           0.1739 
_refine_ls_R_factor_gt            0.0973 
_refine_ls_wR_factor_ref          0.2721 
_refine_ls_wR_factor_gt           0.2243 
_refine_ls_goodness_of_fit_ref    1.022 
_refine_ls_restrained_S_all       1.008 
_refine_ls_shift/su_max           0.001 
_refine_ls_shift/su_mean          0.000 
 
loop_ 
 _atom_site_label 
 _atom_site_type_symbol 
 _atom_site_fract_x 
 _atom_site_fract_y 
 _atom_site_fract_z 
 _atom_site_U_iso_or_equiv 
 _atom_site_adp_type 
 _atom_site_occupancy 
 _atom_site_symmetry_multiplicity 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
Ce2 Ce 0.6778(7) 0.6781(8) 0.4489(3) 0.0365(12) Uani 0.700(4) 1 d P A 1 
Y2 Y 0.665(3) 0.677(3) 0.4419(12) 0.0365(12) Uani 0.30 1 d P A 2 
Y1 Y 0.58290(11) 0.51165(10) 0.36388(5) 0.0371(6) Uani 1 1 d . . . 
O1 O 0.6651(9) 0.7748(7) 0.4981(4) 0.057(4) Uani 1 1 d . . . 
O2 O 0.6151(9) 0.8220(8) 0.5467(4) 0.074(4) Uani 1 1 d U . . 
O3 O 0.5387(8) 0.5591(6) 0.4193(3) 0.041(3) Uani 1 1 d . A . 
O4 O 0.4710(8) 0.4158(6) 0.3716(3) 0.035(3) Uani 1 1 d . A . 
O5 O 0.3787(8) 0.3081(7) 0.3179(3) 0.055(3) Uani 1 1 d . A . 
O6 O 0.7691(8) 0.8007(6) 0.4424(4) 0.053(3) Uani 1 1 d . . . 
O7 O 0.9167(9) 0.8670(8) 0.4549(4) 0.078(4) Uani 1 1 d U . . 
O8 O 0.7171(9) 0.5405(7) 0.4208(3) 0.048(3) Uani 1 1 d . A . 
O9 O 0.6644(8) 0.3860(7) 0.3923(3) 0.047(3) Uani 1 1 d . A . 
O10 O 0.6087(9) 0.2339(7) 0.3802(4) 0.067(4) Uani 1 1 d . A . 
O11 O 0.5280(8) 0.4286(6) 0.3072(4) 0.044(3) Uani 1 1 d . A . 
O12 O 0.5253(9) 0.4109(7) 0.2428(4) 0.059(3) Uani 1 1 d . A . 
O13 O 0.6062(8) 0.6622(7) 0.3717(4) 0.050(3) Uani 1 1 d . A . 
O14 O 0.5621(8) 0.7906(7) 0.4142(3) 0.048(3) Uani 1 1 d . . . 
O15 O 0.5837(8) 0.9332(7) 0.4537(4) 0.059(4) Uani 1 1 d . . . 
O16 O 0.7465(10) 0.5853(7) 0.5082(4) 0.065(4) Uani 1 1 d D . . 
O17 O 0.8465(13) 0.6897(13) 0.5216(6) 0.073(5) Uani 0.700(4) 1 d PDU A 1 
O18 O 0.8887(14) 0.5851(15) 0.5632(6) 0.079(5) Uani 0.700(4) 1 d PDU A 1 
O27 O 0.888(3) 0.651(3) 0.5333(15) 0.068(7) Uani 0.300(4) 1 d PDU A 2 
O28 O 0.831(3) 0.537(3) 0.5587(13) 0.071(8) Uani 0.300(4) 1 d PDU A 2 
O19 O 0.7259(7) 0.5038(6) 0.3424(3) 0.051(3) Uani 1 1 d . A . 
N1 N 0.5275(9) 0.6551(8) 0.4768(4) 0.036(3) Uani 1 1 d . . . 
N2 N 0.8489(11) 0.6515(10) 0.4448(4) 0.054(4) Uani 1 1 d U . . 
N3 N 0.5512(9) 0.5920(8) 0.3029(4) 0.047(4) Uani 1 1 d . A . 
N5 N 0.8289(19) 0.6159(18) 0.5310(8) 0.068(5) Uani 0.700(4) 1 d PDU A 1 
N6 N 0.824(4) 0.602(5) 0.5376(14) 0.069(6) Uani 0.300(4) 1 d PDU A 2 
N4 N 0.4018(10) 0.5790(9) 0.3361(5) 0.048(4) Uani 1 1 d . A . 
C1 C 0.6100(16) 0.7719(13) 0.5176(7) 0.068(6) Uani 1 1 d . A . 
C2 C 0.5320(13) 0.7039(11) 0.5081(6) 0.048(5) Uani 1 1 d . A . 
C3 C 0.4650(14) 0.6953(12) 0.5276(5) 0.055(5) Uani 1 1 d . . . 
H3A H 0.4658 0.7341 0.5482 0.066 Uiso 1 1 calc R A . 
C4 C 0.3964(13) 0.6301(11) 0.5174(5) 0.049(5) Uani 1 1 d . A . 
H4A H 0.3524 0.6210 0.5315 0.059 Uiso 1 1 calc R . . 
C5 C 0.3950(12) 0.5784(10) 0.4851(5) 0.042(5) Uani 1 1 d . . . 
H5A H 0.3485 0.5338 0.4764 0.050 Uiso 1 1 calc R A . 
C6 C 0.4635(11) 0.5933(10) 0.4656(5) 0.035(4) Uani 1 1 d . A . 
C7 C 0.4672(12) 0.5388(10) 0.4313(5) 0.037(4) Uani 1 1 d . . . 
C8 C 0.3985(12) 0.4758(11) 0.4155(5) 0.047(5) Uani 1 1 d . A . 
H8A H 0.3435 0.4727 0.4242 0.056 Uiso 1 1 calc R . . 
C9 C 0.4050(13) 0.4152(10) 0.3868(5) 0.044(5) Uani 1 1 d . . . 
C10 C 0.3242(12) 0.3511(10) 0.3728(5) 0.044(5) Uani 1 1 d . A . 
C11 C 0.2567(15) 0.3355(13) 0.3927(6) 0.084(6) Uani 1 1 d U . . 
H11A H 0.2622 0.3668 0.4162 0.101 Uiso 1 1 calc R A . 
C12 C 0.1858(15) 0.2782(14) 0.3792(6) 0.088(5) Uani 1 1 d U A . 
H12A H 0.1409 0.2705 0.3931 0.105 Uiso 1 1 calc R . . 
C13 C 0.1750(15) 0.2292(14) 0.3457(6) 0.089(6) Uani 1 1 d U . . 
H13A H 0.1235 0.1888 0.3362 0.107 Uiso 1 1 calc R A . 
C14 C 0.2446(15) 0.2421(12) 0.3259(7) 0.085(7) Uani 1 1 d . A . 
H14A H 0.2397 0.2090 0.3030 0.102 Uiso 1 1 calc R . . 
C15 C 0.3207(12) 0.3027(11) 0.3396(6) 0.052(5) Uani 1 1 d . . . 
C16 C 0.8614(16) 0.8040(12) 0.4500(6) 0.061(6) Uani 1 1 d U A . 
C17 C 0.9102(15) 0.7191(11) 0.4537(5) 0.051(4) Uani 1 1 d U A . 
C18 C 1.0115(14) 0.7084(13) 0.4621(5) 0.062(6) Uani 1 1 d . . . 
H18A H 1.0538 0.7560 0.4664 0.074 Uiso 1 1 calc R A . 
C19 C 1.0510(15) 0.6246(14) 0.4644(6) 0.071(6) Uani 1 1 d . A . 
H19A H 1.1200 0.6153 0.4718 0.085 Uiso 1 1 calc R . . 
C20 C 0.9864(14) 0.5597(12) 0.4557(6) 0.068(6) Uani 1 1 d . . . 
H20A H 1.0103 0.5036 0.4567 0.082 Uiso 1 1 calc R A . 
C21 C 0.8841(15) 0.5738(12) 0.4450(5) 0.059(5) Uani 1 1 d . A . 
C22 C 0.8044(14) 0.5107(12) 0.4318(5) 0.044(5) Uani 1 1 d . . . 
C23 C 0.8270(12) 0.4277(11) 0.4298(5) 0.050(5) Uani 1 1 d . A . 
H23A H 0.8945 0.4116 0.4403 0.060 Uiso 1 1 calc R . . 
C24 C 0.7529(13) 0.3621(11) 0.4124(5) 0.043(5) Uani 1 1 d . . . 
C25 C 0.7784(12) 0.2728(11) 0.4172(5) 0.039(4) Uani 1 1 d . A . 
C26 C 0.8739(15) 0.2414(11) 0.4380(6) 0.064(6) Uani 1 1 d . . . 
H26A H 0.9264 0.2801 0.4496 0.077 Uiso 1 1 calc R A . 
C27 C 0.8929(16) 0.1576(14) 0.4420(6) 0.072(6) Uani 1 1 d . A . 
H27A H 0.9585 0.1386 0.4556 0.086 Uiso 1 1 calc R . . 
C28 C 0.8183(17) 0.0999(12) 0.4264(6) 0.065(6) Uani 1 1 d . . . 
H28A H 0.8317 0.0413 0.4300 0.078 Uiso 1 1 calc R A . 
C29 C 0.7262(14) 0.1271(13) 0.4061(6) 0.060(5) Uani 1 1 d U A . 
H29A H 0.6754 0.0867 0.3947 0.072 Uiso 1 1 calc R . . 
C30 C 0.7023(14) 0.2130(11) 0.4009(6) 0.049(5) Uani 1 1 d . . . 
C31 C 0.5291(12) 0.4533(11) 0.2733(7) 0.050(5) Uani 1 1 d . . . 
C32 C 0.5291(12) 0.5493(10) 0.2684(6) 0.045(5) Uani 1 1 d . A . 
C33 C 0.5101(13) 0.5869(10) 0.2310(6) 0.055(5) Uani 1 1 d . . . 
H33A H 0.4953 0.5546 0.2071 0.066 Uiso 1 1 calc R A . 
C34 C 0.5139(13) 0.6767(12) 0.2308(6) 0.065(6) Uani 1 1 d U A . 
H34A H 0.5023 0.7060 0.2062 0.077 Uiso 1 1 calc R . . 
C35 C 0.5348(11) 0.7212(11) 0.2665(5) 0.048(5) Uani 1 1 d U . . 
H35A H 0.5359 0.7810 0.2664 0.057 Uiso 1 1 calc R A . 
C36 C 0.5539(10) 0.6774(10) 0.3023(5) 0.032(4) Uani 1 1 d U A . 
C37 C 0.5743(11) 0.7121(11) 0.3436(6) 0.041(5) Uani 1 1 d . . . 
C38 C 0.5467(11) 0.7947(11) 0.3458(5) 0.048(5) Uani 1 1 d . A . 
H38A H 0.5299 0.8290 0.3224 0.058 Uiso 1 1 calc R . . 
C39 C 0.5428(11) 0.8296(11) 0.3819(6) 0.046(5) Uani 1 1 d U A . 
C40 C 0.5041(12) 0.9187(10) 0.3829(6) 0.043(5) Uani 1 1 d . . . 
C41 C 0.4431(15) 0.9583(13) 0.3468(7) 0.072(6) Uani 1 1 d . A . 
H41A H 0.4286 0.9298 0.3219 0.086 Uiso 1 1 calc R . . 
C42 C 0.4049(15) 1.0373(12) 0.3476(6) 0.067(6) Uani 1 1 d . . . 
H42A H 0.3620 1.0617 0.3233 0.081 Uiso 1 1 calc R A . 
C43 C 0.4274(12) 1.0805(11) 0.3822(7) 0.052(5) Uani 1 1 d . A . 
H43A H 0.4017 1.1356 0.3823 0.062 Uiso 1 1 calc R . . 
C44 C 0.4881(12) 1.0445(11) 0.4176(7) 0.055(5) Uani 1 1 d . . . 
H44A H 0.5032 1.0750 0.4421 0.066 Uiso 1 1 calc R A . 
C45 C 0.5275(11) 0.9643(10) 0.4182(6) 0.038(4) Uani 1 1 d . A . 
C46 C 0.3296(15) 0.5401(11) 0.3044(5) 0.056(5) Uani 1 1 d . . . 
H46A H 0.3455 0.4883 0.2947 0.067 Uiso 1 1 calc R A . 
C47 C 0.2374(14) 0.5717(13) 0.2865(6) 0.073(7) Uani 1 1 d . A . 
H47A H 0.1913 0.5425 0.2644 0.087 Uiso 1 1 calc R . . 
C48 C 0.2096(14) 0.6464(15) 0.3000(8) 0.089(8) Uani 1 1 d . . . 
H48A H 0.1456 0.6701 0.2881 0.107 Uiso 1 1 calc R A . 
C49 C 0.2833(17) 0.6841(15) 0.3326(7) 0.090(7) Uani 1 1 d . A . 
H49A H 0.2692 0.7362 0.3426 0.107 Uiso 1 1 calc R . . 
C50 C 0.3766(12) 0.6480(11) 0.3510(5) 0.041(4) Uani 1 1 d . . . 
H50A H 0.4223 0.6735 0.3743 0.049 Uiso 1 1 calc R A . 
N1S N 0.3170(12) 0.8828(11) 0.4939(5) 0.091(4) Uani 1 1 d U . . 
C1S C 0.2540(14) 0.8146(13) 0.4849(7) 0.081(4) Uani 1 1 d U . . 
H1SA H 0.2224 0.8007 0.5035 0.097 Uiso 1 1 calc R . . 
C2S C 0.2346(15) 0.7680(14) 0.4533(7) 0.084(4) Uani 1 1 d U . . 
H2SA H 0.1899 0.7220 0.4485 0.100 Uiso 1 1 calc R . . 
C3S C 0.2784(15) 0.7867(14) 0.4284(7) 0.090(4) Uani 1 1 d U . . 
H3SA H 0.2606 0.7576 0.4034 0.109 Uiso 1 1 calc R . . 
C4S C 0.3453(17) 0.8434(14) 0.4365(7) 0.100(4) Uani 1 1 d U . . 
H4SA H 0.3844 0.8465 0.4199 0.121 Uiso 1 1 calc R . . 
C5S C 0.3652(16) 0.9016(14) 0.4682(7) 0.096(4) Uani 1 1 d U . . 
H5SA H 0.4076 0.9489 0.4713 0.115 Uiso 1 1 calc R . . 
N2S N 0.2070(13) 0.8478(11) 0.1718(6) 0.086(4) Uani 1 1 d U . . 
C6S C 0.2700(16) 0.7971(14) 0.1946(7) 0.087(5) Uani 1 1 d U . . 
H6SA H 0.3360 0.8163 0.2070 0.104 Uiso 1 1 calc R . . 
C7S C 0.2476(16) 0.7128(14) 0.2027(7) 0.098(5) Uani 1 1 d U . . 
H7SA H 0.2975 0.6789 0.2209 0.117 Uiso 1 1 calc R . . 
C8S C 0.1597(16) 0.6823(15) 0.1854(7) 0.106(5) Uani 1 1 d U . . 
H8SA H 0.1422 0.6276 0.1915 0.127 Uiso 1 1 calc R . . 
C9S C 0.0940(16) 0.7331(16) 0.1579(8) 0.107(5) Uani 1 1 d U . . 
H9SA H 0.0314 0.7115 0.1417 0.128 Uiso 1 1 calc R . . 
C10S C 0.1178(16) 0.8156(15) 0.1535(7) 0.097(5) Uani 1 1 d U . . 
H10A H 0.0678 0.8512 0.1364 0.117 Uiso 1 1 calc R . . 
N3S N 0.2248(14) 0.0856(13) 0.4507(7) 0.107(5) Uani 1 1 d U . . 
C11S C 0.1832(16) 0.0737(14) 0.4758(7) 0.090(5) Uani 1 1 d U . . 
H11B H 0.2033 0.1060 0.4999 0.108 Uiso 1 1 calc R . . 
C12S C 0.1071(14) 0.0135(13) 0.4691(7) 0.082(4) Uani 1 1 d U . . 
H12B H 0.0801 0.0008 0.4893 0.098 Uiso 1 1 calc R . . 
C13S C 0.0743(14) -0.0255(14) 0.4330(7) 0.082(4) Uani 1 1 d U . . 
H13B H 0.0203 -0.0638 0.4264 0.098 Uiso 1 1 calc R . . 
C14S C 0.1200(16) -0.0088(15) 0.4067(7) 0.099(5) Uani 1 1 d U . . 
H14B H 0.0931 -0.0338 0.3808 0.119 Uiso 1 1 calc R . . 
C15S C 0.1985(17) 0.0392(16) 0.4136(7) 0.105(5) Uani 1 1 d U . . 
H15A H 0.2345 0.0428 0.3958 0.126 Uiso 1 1 calc R . . 
N4S N 0.745(2) 0.8719(16) 0.2753(7) 0.254(10) Uani 1 1 d GU . . 
C16S C 0.7101(13) 0.9031(19) 0.3044(9) 0.254(10) Uani 1 1 d GU . . 
H16A H 0.6428 0.8953 0.3015 0.305 Uiso 1 1 calc R . . 
C17S C 0.774(2) 0.946(2) 0.3377(8) 0.257(10) Uani 1 1 d GU . . 
H17A H 0.7498 0.9669 0.3576 0.309 Uiso 1 1 calc R . . 
C18S C 0.872(2) 0.9569(17) 0.3418(7) 0.260(10) Uani 1 1 d GU . . 
H18B H 0.9156 0.9860 0.3646 0.312 Uiso 1 1 calc R . . 
C19S C 0.9071(13) 0.9258(19) 0.3127(10) 0.259(10) Uani 1 1 d GU . . 
H19B H 0.9744 0.9335 0.3156 0.311 Uiso 1 1 calc R . . 
C20S C 0.844(2) 0.8832(19) 0.2795(8) 0.257(10) Uani 1 1 d GU . . 
H20B H 0.8674 0.8619 0.2596 0.308 Uiso 1 1 calc R . . 
N5S N 0.8888(16) 0.5991(18) 0.3543(6) 0.162(10) Uiso 1 1 d G . . 
C21S C 0.8875(17) 0.6866(18) 0.3516(7) 0.32(3) Uiso 1 1 d G . . 
H21A H 0.8275 0.7165 0.3468 0.387 Uiso 1 1 calc R . . 
C22S C 0.974(2) 0.7302(12) 0.3559(7) 0.238(19) Uiso 1 1 d G . . 
H22A H 0.9731 0.7900 0.3540 0.286 Uiso 1 1 calc R . . 
C23S C 1.0618(17) 0.687(2) 0.3628(6) 0.174(13) Uiso 1 1 d G . . 
H23B H 1.1209 0.7164 0.3658 0.209 Uiso 1 1 calc R . . 
C24S C 1.0631(15) 0.599(2) 0.3655(7) 0.236(19) Uiso 1 1 d G . . 
H24A H 1.1231 0.5692 0.3703 0.284 Uiso 1 1 calc R . . 
C25S C 0.977(2) 0.5554(12) 0.3613(7) 0.26(2) Uiso 1 1 d G . . 
H25A H 0.9775 0.4957 0.3631 0.310 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 
Ce2 0.046(3) 0.0270(9) 0.040(4) -0.006(2) 0.019(2) -0.0067(19) 
Y2 0.046(3) 0.0270(9) 0.040(4) -0.006(2) 0.019(2) -0.0067(19) 
Y1 0.0461(11) 0.0272(10) 0.0409(12) -0.0020(8) 0.0188(9) -0.0025(8) 
O1 0.059(9) 0.057(9) 0.055(9) 0.009(7) 0.019(7) -0.020(7) 
O2 0.081(7) 0.061(7) 0.079(8) -0.026(6) 0.027(6) -0.014(6) 
O3 0.045(7) 0.036(7) 0.045(7) 0.012(6) 0.018(6) -0.007(6) 
O4 0.058(8) 0.036(7) 0.022(7) 0.001(5) 0.028(6) -0.005(6) 
O5 0.069(8) 0.057(8) 0.059(9) -0.026(6) 0.046(7) -0.010(6) 
O6 0.060(8) 0.027(7) 0.081(10) 0.003(6) 0.035(7) 0.003(6) 
O7 0.083(7) 0.061(7) 0.099(8) -0.002(6) 0.043(6) -0.015(6) 
O8 0.058(8) 0.040(8) 0.050(8) 0.013(6) 0.024(7) 0.015(6) 
O9 0.048(8) 0.051(8) 0.043(8) 0.006(6) 0.018(6) -0.002(6) 
O10 0.053(9) 0.045(8) 0.101(11) -0.011(7) 0.027(8) -0.011(7) 
O11 0.064(8) 0.029(7) 0.040(8) 0.007(6) 0.020(7) 0.006(6) 
O12 0.104(10) 0.019(7) 0.055(9) -0.011(7) 0.030(8) -0.010(7) 
O13 0.049(7) 0.037(8) 0.064(9) 0.012(7) 0.021(7) 0.003(6) 
O14 0.073(8) 0.038(7) 0.042(8) 0.002(6) 0.031(7) 0.001(6) 
O15 0.062(8) 0.042(8) 0.050(9) -0.006(7) -0.010(7) 0.007(6) 
O16 0.073(9) 0.046(8) 0.091(11) -0.007(7) 0.046(8) -0.012(7) 
O17 0.052(10) 0.105(14) 0.064(10) 0.003(9) 0.024(8) 0.019(9) 
O18 0.055(11) 0.119(14) 0.059(11) 0.006(10) 0.013(9) 0.042(10) 
O27 0.043(14) 0.108(18) 0.058(14) 0.006(13) 0.022(13) 0.031(12) 
O28 0.053(16) 0.102(18) 0.058(15) 0.010(12) 0.019(13) 0.033(13) 
O19 0.062(7) 0.037(7) 0.058(8) -0.003(6) 0.025(6) -0.012(6) 
N1 0.042(9) 0.025(8) 0.053(10) 0.001(8) 0.031(8) -0.012(7) 
N2 0.079(10) 0.046(10) 0.035(8) -0.013(7) 0.017(8) -0.009(7) 
N3 0.051(9) 0.035(10) 0.059(11) -0.027(8) 0.026(8) -0.013(7) 
N5 0.051(10) 0.105(14) 0.052(10) 0.012(9) 0.025(9) 0.032(9) 
N6 0.051(11) 0.105(15) 0.055(11) 0.009(10) 0.025(10) 0.029(10) 
N4 0.071(11) 0.033(10) 0.053(11) -0.005(8) 0.038(9) 0.000(8) 
C1 0.072(16) 0.056(15) 0.062(17) -0.009(13) 0.007(13) -0.010(13) 
C2 0.057(13) 0.027(11) 0.065(15) 0.011(10) 0.030(12) 0.017(10) 
C3 0.067(13) 0.059(15) 0.038(12) 0.005(10) 0.017(11) 0.022(12) 
C4 0.063(13) 0.048(12) 0.048(13) -0.002(10) 0.032(10) -0.021(11) 
C5 0.047(11) 0.040(11) 0.033(12) -0.002(9) 0.006(9) -0.001(9) 
C6 0.033(10) 0.031(11) 0.046(12) -0.003(9) 0.018(9) 0.005(9) 
C7 0.039(11) 0.034(11) 0.045(12) 0.014(10) 0.024(10) 0.013(9) 
C8 0.039(10) 0.062(13) 0.040(12) -0.013(10) 0.013(9) -0.017(10) 
C9 0.062(13) 0.031(11) 0.031(12) -0.012(9) 0.005(10) -0.008(10) 
C10 0.053(12) 0.036(11) 0.039(12) -0.019(9) 0.013(10) -0.018(9) 
C11 0.091(12) 0.102(14) 0.078(12) -0.055(9) 0.055(11) -0.059(9) 
C12 0.089(11) 0.108(13) 0.086(12) -0.054(9) 0.057(10) -0.062(9) 
C13 0.091(12) 0.107(14) 0.086(13) -0.056(9) 0.052(11) -0.066(10) 
C14 0.079(15) 0.050(14) 0.13(2) -0.025(14) 0.047(15) -0.026(13) 
C15 0.040(12) 0.035(12) 0.067(15) 0.007(11) 0.003(11) 0.010(10) 
C16 0.069(9) 0.059(9) 0.061(9) 0.008(7) 0.029(8) -0.017(8) 
C17 0.071(12) 0.043(10) 0.041(10) -0.013(8) 0.021(9) -0.003(7) 
C18 0.065(15) 0.069(16) 0.045(13) -0.008(11) 0.010(11) -0.009(12) 
C19 0.056(13) 0.076(17) 0.081(16) 0.004(13) 0.025(12) 0.000(14) 
C20 0.046(13) 0.046(14) 0.097(17) -0.002(12) 0.006(11) -0.004(11) 
C21 0.070(16) 0.049(14) 0.054(14) -0.013(11) 0.018(11) -0.007(12) 
C22 0.052(13) 0.042(13) 0.026(11) -0.011(9) 0.000(9) -0.006(11) 
C23 0.038(11) 0.046(13) 0.057(13) -0.014(10) 0.007(9) -0.013(10) 
C24 0.047(12) 0.038(12) 0.038(12) 0.024(9) 0.008(9) 0.024(11) 
C25 0.037(11) 0.048(13) 0.025(11) 0.005(9) 0.004(8) 0.007(11) 
C26 0.086(16) 0.033(13) 0.085(16) 0.003(11) 0.045(13) 0.029(11) 
C27 0.082(16) 0.061(16) 0.067(15) -0.011(12) 0.019(12) 0.045(14) 
C28 0.111(18) 0.037(13) 0.047(14) 0.016(11) 0.028(13) 0.020(14) 
C29 0.062(9) 0.055(9) 0.064(9) 0.015(8) 0.022(7) 0.015(8) 
C30 0.051(13) 0.043(13) 0.065(14) 0.007(11) 0.036(11) 0.010(11) 
C31 0.040(11) 0.031(12) 0.071(17) -0.016(12) 0.009(11) -0.006(9) 
C32 0.049(11) 0.027(11) 0.066(15) 0.012(11) 0.028(10) -0.003(9) 
C33 0.096(15) 0.022(11) 0.046(13) 0.002(9) 0.024(11) 0.006(10) 
C34 0.081(9) 0.051(9) 0.061(9) 0.010(8) 0.023(7) 0.003(8) 
C35 0.057(8) 0.034(8) 0.051(9) -0.005(7) 0.019(7) 0.002(7) 
C36 0.037(7) 0.021(7) 0.042(8) -0.009(7) 0.020(6) 0.002(6) 
C37 0.034(11) 0.032(12) 0.071(15) -0.022(11) 0.034(10) -0.013(9) 
C38 0.058(12) 0.048(13) 0.051(13) 0.000(10) 0.035(10) 0.010(10) 
C39 0.046(8) 0.035(8) 0.059(9) -0.007(8) 0.019(7) -0.003(7) 
C40 0.051(11) 0.028(11) 0.046(13) -0.005(11) 0.010(10) -0.003(9) 
C41 0.100(16) 0.067(16) 0.072(17) -0.025(13) 0.058(15) 0.000(13) 
C42 0.113(17) 0.031(13) 0.070(17) -0.003(12) 0.048(14) 0.020(12) 
C43 0.039(11) 0.034(12) 0.087(17) 0.001(13) 0.028(12) 0.010(9) 
C44 0.044(11) 0.039(13) 0.088(17) -0.013(12) 0.028(12) 0.000(10) 
C45 0.030(10) 0.025(11) 0.060(14) -0.013(10) 0.017(10) 0.009(9) 
C46 0.087(16) 0.045(13) 0.039(13) -0.015(11) 0.025(12) 0.001(12) 
C47 0.041(13) 0.082(17) 0.086(17) -0.024(13) 0.011(12) 0.028(12) 
C48 0.038(13) 0.11(2) 0.12(2) 0.017(17) 0.021(14) 0.042(13) 
C49 0.083(18) 0.087(18) 0.092(19) 0.005(15) 0.021(15) 0.015(16) 
C50 0.041(12) 0.045(13) 0.035(11) 0.004(10) 0.011(9) 0.006(9) 
N1S 0.092(10) 0.085(10) 0.103(10) -0.015(8) 0.043(7) -0.024(7) 
C1S 0.075(9) 0.076(10) 0.095(11) -0.007(8) 0.034(8) -0.012(7) 
C2S 0.075(10) 0.075(10) 0.108(11) -0.015(8) 0.040(8) -0.013(8) 
C3S 0.088(10) 0.084(10) 0.110(11) -0.035(8) 0.047(8) -0.033(7) 
C4S 0.107(10) 0.093(11) 0.111(11) -0.037(8) 0.051(8) -0.048(8) 
C5S 0.106(10) 0.089(10) 0.105(11) -0.032(8) 0.051(8) -0.043(8) 
N2S 0.069(9) 0.087(9) 0.111(11) 0.010(8) 0.043(8) -0.019(7) 
C6S 0.068(9) 0.089(10) 0.108(11) 0.010(9) 0.036(8) -0.024(7) 
C7S 0.075(9) 0.092(10) 0.121(12) 0.019(9) 0.028(8) -0.028(8) 
C8S 0.080(10) 0.097(10) 0.129(12) 0.027(9) 0.024(9) -0.034(8) 
C9S 0.077(9) 0.105(11) 0.130(12) 0.028(9) 0.024(8) -0.032(7) 
C10S 0.071(8) 0.097(10) 0.124(12) 0.022(9) 0.032(8) -0.020(8) 
N3S 0.094(9) 0.097(10) 0.112(12) 0.003(8) 0.016(8) -0.034(8) 
C11S 0.070(10) 0.081(10) 0.103(11) -0.018(9) 0.011(8) 0.009(7) 
C12S 0.067(9) 0.080(11) 0.097(11) 0.006(8) 0.028(8) 0.016(7) 
C13S 0.062(9) 0.082(10) 0.103(11) -0.001(8) 0.030(8) -0.017(7) 
C14S 0.086(10) 0.117(11) 0.095(11) -0.008(9) 0.033(8) -0.038(8) 
C15S 0.096(10) 0.123(11) 0.100(11) 0.008(9) 0.040(8) -0.044(8) 
N4S 0.170(15) 0.32(2) 0.23(2) -0.053(18) 0.011(15) -0.077(18) 
C16S 0.167(15) 0.32(2) 0.23(2) -0.053(18) 0.013(15) -0.083(18) 
C17S 0.170(16) 0.32(2) 0.24(2) -0.062(18) 0.016(15) -0.084(19) 
C18S 0.168(15) 0.33(2) 0.24(2) -0.064(18) 0.012(16) -0.081(19) 
C19S 0.166(15) 0.32(2) 0.24(2) -0.057(19) 0.014(15) -0.074(18) 
C20S 0.172(16) 0.32(2) 0.23(2) -0.054(18) 0.015(15) -0.071(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 
Ce2 O1 2.380(18) . ? 
Ce2 O6 2.406(17) . ? 
Ce2 O14 2.461(16) . ? 
Ce2 O16 2.474(17) . ? 
Ce2 O8 2.545(16) . ? 
Ce2 N2 2.560(19) . ? 
Ce2 O13 2.576(15) . ? 
Ce2 O3 2.688(15) . ? 
Ce2 N1 2.711(17) . ? 
Ce2 O17 2.87(2) . ? 
Ce2 Y1 3.879(10) . ? 
Y2 O14 2.33(5) . ? 
Y2 O13 2.34(4) . ? 
Y2 O6 2.47(5) . ? 
Y2 O8 2.49(5) . ? 
Y2 O1 2.53(5) . ? 
Y2 O3 2.53(5) . ? 
Y2 N2 2.65(5) . ? 
Y2 O16 2.66(5) . ? 
Y2 N1 2.70(6) . ? 
Y2 Y1 3.69(4) . ? 
Y1 O11 2.301(11) . ? 
Y1 O8 2.302(12) . ? 
Y1 O4 2.306(10) . ? 
Y1 O9 2.355(11) . ? 
Y1 O3 2.393(11) . ? 
Y1 N3 2.413(14) . ? 
Y1 O13 2.416(12) . ? 
Y1 O19 2.444(10) . ? 
Y1 N4 2.675(14) . ? 
O1 C1 1.23(2) . ? 
O2 C1 1.29(2) . ? 
O3 C7 1.289(17) . ? 
O4 C9 1.249(19) . ? 
O5 C15 1.33(2) . ? 
O6 C16 1.27(2) . ? 
O7 C16 1.25(2) . ? 
O8 C22 1.273(18) . ? 
O9 C24 1.284(17) . ? 
O10 C30 1.334(19) . ? 
O11 C31 1.27(2) . ? 
O12 C31 1.26(2) . ? 
O13 C37 1.230(19) . ? 
O14 C39 1.244(19) . ? 
O15 C45 1.333(19) . ? 
O16 N6 1.26(3) . ? 
O16 N5 1.28(2) . ? 
O17 N5 1.268(18) . ? 
O18 N5 1.266(16) . ? 
O27 N6 1.25(2) . ? 
O28 N6 1.26(2) . ? 
N1 C6 1.310(18) . ? 
N1 C2 1.34(2) . ? 
N2 C21 1.33(2) . ? 
N2 C17 1.36(2) . ? 
N3 C32 1.34(2) . ? 
N3 C36 1.357(18) . ? 
N4 C50 1.320(19) . ? 
N4 C46 1.38(2) . ? 
C1 C2 1.51(3) . ? 
C2 C3 1.38(2) . ? 
C3 C4 1.39(2) . ? 
C3 H3A 0.9500 . ? 
C4 C5 1.40(2) . ? 
C4 H4A 0.9500 . ? 
C5 C6 1.41(2) . ? 
C5 H5A 0.9500 . ? 
C6 C7 1.51(2) . ? 
C7 C8 1.38(2) . ? 
C8 C9 1.43(2) . ? 
C8 H8A 0.9500 . ? 
C9 C10 1.50(2) . ? 
C10 C15 1.39(2) . ? 
C10 C11 1.41(2) . ? 
C11 C12 1.33(2) . ? 
C11 H11A 0.9500 . ? 
C12 C13 1.38(2) . ? 
C12 H12A 0.9500 . ? 
C13 C14 1.43(3) . ? 
C13 H13A 0.9500 . ? 
C14 C15 1.41(2) . ? 
C14 H14A 0.9500 . ? 
C16 C17 1.50(2) . ? 
C17 C18 1.40(2) . ? 
C18 C19 1.44(2) . ? 
C18 H18A 0.9500 . ? 
C19 C20 1.35(2) . ? 
C19 H19A 0.9500 . ? 
C20 C21 1.41(2) . ? 
C20 H20A 0.9500 . ? 
C21 C22 1.47(2) . ? 
C22 C23 1.36(2) . ? 
C23 C24 1.47(2) . ? 
C23 H23A 0.9500 . ? 
C24 C25 1.46(2) . ? 
C25 C26 1.41(2) . ? 
C25 C30 1.41(2) . ? 
C26 C27 1.36(2) . ? 
C26 H26A 0.9500 . ? 
C27 C28 1.37(2) . ? 
C27 H27A 0.9500 . ? 
C28 C29 1.34(2) . ? 
C28 H28A 0.9500 . ? 
C29 C30 1.40(2) . ? 
C29 H29A 0.9500 . ? 
C31 C32 1.53(2) . ? 
C32 C33 1.39(2) . ? 
C33 C34 1.43(2) . ? 
C33 H33A 0.9500 . ? 
C34 C35 1.39(2) . ? 
C34 H34A 0.9500 . ? 
C35 C36 1.39(2) . ? 
C35 H35A 0.9500 . ? 
C36 C37 1.49(2) . ? 
C37 C38 1.38(2) . ? 
C38 C39 1.41(2) . ? 
C38 H38A 0.9500 . ? 
C39 C40 1.53(2) . ? 
C40 C45 1.38(2) . ? 
C40 C41 1.42(2) . ? 
C41 C42 1.37(2) . ? 
C41 H41A 0.9500 . ? 
C42 C43 1.35(2) . ? 
C42 H42A 0.9500 . ? 
C43 C44 1.38(2) . ? 
C43 H43A 0.9500 . ? 
C44 C45 1.39(2) . ? 
C44 H44A 0.9500 . ? 
C46 C47 1.36(2) . ? 
C46 H46A 0.9500 . ? 
C47 C48 1.39(3) . ? 
C47 H47A 0.9500 . ? 
C48 C49 1.40(3) . ? 
C48 H48A 0.9500 . ? 
C49 C50 1.40(2) . ? 
C49 H49A 0.9500 . ? 
C50 H50A 0.9500 . ? 
N1S C5S 1.36(2) . ? 
N1S C1S 1.38(2) . ? 
C1S C2S 1.29(3) . ? 
C1S H1SA 0.9500 . ? 
C2S C3S 1.29(3) . ? 
C2S H2SA 0.9500 . ? 
C3S C4S 1.28(3) . ? 
C3S H3SA 0.9500 . ? 
C4S C5S 1.41(3) . ? 
C4S H4SA 0.9500 . ? 
C5S H5SA 0.9500 . ? 
N2S C6S 1.27(2) . ? 
N2S C10S 1.33(2) . ? 
C6S C7S 1.43(3) . ? 
C6S H6SA 0.9500 . ? 
C7S C8S 1.29(3) . ? 
C7S H7SA 0.9500 . ? 
C8S C9S 1.36(3) . ? 
C8S H8SA 0.9500 . ? 
C9S C10S 1.38(3) . ? 
C9S H9SA 0.9500 . ? 
C10S H10A 0.9500 . ? 
N3S C11S 1.25(3) . ? 
N3S C15S 1.44(3) . ? 
C11S C12S 1.41(3) . ? 
C11S H11B 0.9500 . ? 
C12S C13S 1.35(3) . ? 
C12S H12B 0.9500 . ? 
C13S C14S 1.35(3) . ? 
C13S H13B 0.9500 . ? 
C14S C15S 1.32(3) . ? 
C14S H14B 0.9500 . ? 
C15S H15A 0.9500 . ? 
N4S C16S 1.3900 . ? 
N4S C20S 1.3900 . ? 
C16S C17S 1.3900 . ? 
C16S H16A 0.9500 . ? 
C17S C18S 1.3900 . ? 
C17S H17A 0.9500 . ? 
C18S C19S 1.3900 . ? 
C18S H18B 0.9500 . ? 
C19S C20S 1.3900 . ? 
C19S H19B 0.9500 . ? 
C20S H20B 0.9500 . ? 
N5S C21S 1.3900 . ? 
N5S C25S 1.3900 . ? 
C21S C22S 1.3900 . ? 
C21S H21A 0.9500 . ? 
C22S C23S 1.3900 . ? 
C22S H22A 0.9500 . ? 
C23S C24S 1.3900 . ? 
C23S H23B 0.9500 . ? 
C24S C25S 1.3900 . ? 
C24S H24A 0.9500 . ? 
C25S H25A 0.9500 . ? 
 
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 Ce2 O6 74.5(5) . . ? 
O1 Ce2 O14 71.6(5) . . ? 
O6 Ce2 O14 70.4(5) . . ? 
O1 Ce2 O16 82.6(5) . . ? 
O6 Ce2 O16 119.5(5) . . ? 
O14 Ce2 O16 149.0(7) . . ? 
O1 Ce2 O8 157.8(6) . . ? 
O6 Ce2 O8 116.9(6) . . ? 
O14 Ce2 O8 129.3(5) . . ? 
O16 Ce2 O8 75.2(5) . . ? 
O1 Ce2 N2 118.1(5) . . ? 
O6 Ce2 N2 63.6(5) . . ? 
O14 Ce2 N2 126.3(7) . . ? 
O16 Ce2 N2 80.9(5) . . ? 
O8 Ce2 N2 59.0(5) . . ? 
O1 Ce2 O13 137.4(6) . . ? 
O6 Ce2 O13 90.4(5) . . ? 
O14 Ce2 O13 65.8(4) . . ? 
O16 Ce2 O13 137.6(6) . . ? 
O8 Ce2 O13 64.0(4) . . ? 
N2 Ce2 O13 87.7(5) . . ? 
O1 Ce2 O3 120.0(6) . . ? 
O6 Ce2 O3 153.0(5) . . ? 
O14 Ce2 O3 91.8(4) . . ? 
O16 Ce2 O3 86.3(5) . . ? 
O8 Ce2 O3 58.9(4) . . ? 
N2 Ce2 O3 117.9(6) . . ? 
O13 Ce2 O3 63.3(4) . . ? 
O1 Ce2 N1 62.7(5) . . ? 
O6 Ce2 N1 132.8(6) . . ? 
O14 Ce2 N1 77.8(5) . . ? 
O16 Ce2 N1 75.1(5) . . ? 
O8 Ce2 N1 110.2(6) . . ? 
N2 Ce2 N1 155.7(6) . . ? 
O13 Ce2 N1 107.5(5) . . ? 
O3 Ce2 N1 57.5(5) . . ? 
O1 Ce2 O17 63.8(5) . . ? 
O6 Ce2 O17 73.2(5) . . ? 
O14 Ce2 O17 128.1(7) . . ? 
O16 Ce2 O17 46.5(5) . . ? 
O8 Ce2 O17 99.9(6) . . ? 
N2 Ce2 O17 61.8(5) . . ? 
O13 Ce2 O17 149.3(7) . . ? 
O3 Ce2 O17 132.8(7) . . ? 
N1 Ce2 O17 102.5(6) . . ? 
O1 Ce2 Y1 155.8(5) . . ? 
O6 Ce2 Y1 122.2(5) . . ? 
O14 Ce2 Y1 96.5(3) . . ? 
O16 Ce2 Y1 100.6(5) . . ? 
O8 Ce2 Y1 34.8(3) . . ? 
N2 Ce2 Y1 86.0(4) . . ? 
O13 Ce2 Y1 37.5(3) . . ? 
O3 Ce2 Y1 37.5(3) . . ? 
N1 Ce2 Y1 94.7(4) . . ? 
O17 Ce2 Y1 134.5(6) . . ? 
O14 Y2 O13 71.8(12) . . ? 
O14 Y2 O6 71.4(15) . . ? 
O13 Y2 O6 94.5(19) . . ? 
O14 Y2 O8 139.8(17) . . ? 
O13 Y2 O8 68.3(13) . . ? 
O6 Y2 O8 116(2) . . ? 
O14 Y2 O1 71.3(15) . . ? 
O13 Y2 O1 143(2) . . ? 
O6 Y2 O1 70.8(13) . . ? 
O8 Y2 O1 148.7(19) . . ? 
O14 Y2 O3 99.1(15) . . ? 
O13 Y2 O3 68.9(11) . . ? 
O6 Y2 O3 163.1(19) . . ? 
O8 Y2 O3 61.7(12) . . ? 
O1 Y2 O3 120(2) . . ? 
O14 Y2 N2 128(2) . . ? 
O13 Y2 N2 90.6(18) . . ? 
O6 Y2 N2 61.3(12) . . ? 
O8 Y2 N2 58.4(12) . . ? 
O1 Y2 N2 109.7(14) . . ? 
O3 Y2 N2 120(2) . . ? 
O14 Y2 O16 145(2) . . ? 
O13 Y2 O16 140(2) . . ? 
O6 Y2 O16 110.2(13) . . ? 
O8 Y2 O16 72.9(14) . . ? 
O1 Y2 O16 76.2(12) . . ? 
O3 Y2 O16 85.7(16) . . ? 
N2 Y2 O16 75.9(12) . . ? 
O14 Y2 N1 80.2(16) . . ? 
O13 Y2 N1 115.1(16) . . ? 
O6 Y2 N1 130(2) . . ? 
O8 Y2 N1 112(2) . . ? 
O1 Y2 N1 61.0(13) . . ? 
O3 Y2 N1 59.3(12) . . ? 
N2 Y2 N1 148.1(18) . . ? 
O16 Y2 N1 72.3(14) . . ? 
O14 Y2 Y1 104.2(11) . . ? 
O13 Y2 Y1 39.9(8) . . ? 
O6 Y2 Y1 127.2(18) . . ? 
O8 Y2 Y1 37.8(6) . . ? 
O1 Y2 Y1 160.0(19) . . ? 
O3 Y2 Y1 40.1(7) . . ? 
N2 Y2 Y1 88.6(14) . . ? 
O16 Y2 Y1 101.7(15) . . ? 
N1 Y2 Y1 99.2(13) . . ? 
O11 Y1 O8 143.8(4) . . ? 
O11 Y1 O4 71.7(4) . . ? 
O8 Y1 O4 115.9(4) . . ? 
O11 Y1 O9 81.8(4) . . ? 
O8 Y1 O9 69.6(4) . . ? 
O4 Y1 O9 69.9(4) . . ? 
O11 Y1 O3 142.2(4) . . ? 
O8 Y1 O3 66.5(4) . . ? 
O4 Y1 O3 73.1(3) . . ? 
O9 Y1 O3 98.7(3) . . ? 
O11 Y1 N3 67.6(4) . . ? 
O8 Y1 N3 121.2(4) . . ? 
O4 Y1 N3 122.3(4) . . ? 
O9 Y1 N3 137.8(4) . . ? 
O3 Y1 N3 123.3(4) . . ? 
O11 Y1 O13 131.2(4) . . ? 
O8 Y1 O13 70.2(4) . . ? 
O4 Y1 O13 135.6(4) . . ? 
O9 Y1 O13 139.4(4) . . ? 
O3 Y1 O13 70.2(4) . . ? 
N3 Y1 O13 63.6(4) . . ? 
O11 Y1 O19 76.6(4) . . ? 
O8 Y1 O19 74.9(4) . . ? 
O4 Y1 O19 135.1(4) . . ? 
O9 Y1 O19 74.9(3) . . ? 
O3 Y1 O19 140.5(4) . . ? 
N3 Y1 O19 70.3(4) . . ? 
O13 Y1 O19 89.3(4) . . ? 
O11 Y1 N4 85.1(4) . . ? 
O8 Y1 N4 131.1(4) . . ? 
O4 Y1 N4 70.8(4) . . ? 
O9 Y1 N4 140.7(4) . . ? 
O3 Y1 N4 70.6(4) . . ? 
N3 Y1 N4 66.8(4) . . ? 
O13 Y1 N4 74.1(4) . . ? 
O19 Y1 N4 137.0(4) . . ? 
O11 Y1 Y2 169.6(8) . . ? 
O8 Y1 Y2 41.5(8) . . ? 
O4 Y1 Y2 115.6(9) . . ? 
O9 Y1 Y2 107.4(8) . . ? 
O3 Y1 Y2 42.9(9) . . ? 
N3 Y1 Y2 102.0(9) . . ? 
O13 Y1 Y2 38.4(8) . . ? 
O19 Y1 Y2 100.7(9) . . ? 
N4 Y1 Y2 90.4(8) . . ? 
O11 Y1 Ce2 171.5(3) . . ? 
O8 Y1 Ce2 39.0(3) . . ? 
O4 Y1 Ce2 115.3(3) . . ? 
O9 Y1 Ce2 104.8(3) . . ? 
O3 Y1 Ce2 43.1(3) . . ? 
N3 Y1 Ce2 104.0(4) . . ? 
O13 Y1 Ce2 40.5(3) . . ? 
O19 Y1 Ce2 99.8(3) . . ? 
N4 Y1 Ce2 92.7(4) . . ? 
Y2 Y1 Ce2 2.6(9) . . ? 
C1 O1 Ce2 128.5(13) . . ? 
C1 O1 Y2 126.9(17) . . ? 
C7 O3 Y1 132.0(10) . . ? 
C7 O3 Y2 130.6(16) . . ? 
Y1 O3 Y2 97.0(12) . . ? 
C7 O3 Ce2 128.6(11) . . ? 
Y1 O3 Ce2 99.4(5) . . ? 
C9 O4 Y1 136.9(10) . . ? 
C16 O6 Ce2 125.8(12) . . ? 
C16 O6 Y2 128.9(16) . . ? 
C22 O8 Y1 129.4(10) . . ? 
C22 O8 Y2 127.0(14) . . ? 
Y1 O8 Y2 100.7(9) . . ? 
C22 O8 Ce2 122.0(11) . . ? 
Y1 O8 Ce2 106.2(5) . . ? 
C24 O9 Y1 137.6(10) . . ? 
C31 O11 Y1 122.4(11) . . ? 
C37 O13 Y2 133.9(17) . . ? 
C37 O13 Y1 123.0(11) . . ? 
Y2 O13 Y1 101.7(14) . . ? 
C37 O13 Ce2 134.2(11) . . ? 
Y1 O13 Ce2 101.9(5) . . ? 
C39 O14 Y2 132.8(17) . . ? 
C39 O14 Ce2 135.6(11) . . ? 
N6 O16 Ce2 124(2) . . ? 
N5 O16 Ce2 108.6(12) . . ? 
N6 O16 Y2 127(3) . . ? 
N5 O16 Y2 112.2(15) . . ? 
N5 O17 Ce2 89.5(15) . . ? 
C6 N1 C2 120.7(14) . . ? 
C6 N1 Y2 120.6(14) . . ? 
C2 N1 Y2 118.5(14) . . ? 
C6 N1 Ce2 124.1(11) . . ? 
C2 N1 Ce2 114.4(11) . . ? 
C21 N2 C17 120.8(16) . . ? 
C21 N2 Ce2 121.8(13) . . ? 
C17 N2 Ce2 115.0(12) . . ? 
C21 N2 Y2 121.0(17) . . ? 
C17 N2 Y2 117.0(16) . . ? 
C32 N3 C36 119.4(15) . . ? 
C32 N3 Y1 117.6(11) . . ? 
C36 N3 Y1 122.9(11) . . ? 
O18 N5 O17 117(2) . . ? 
O18 N5 O16 128(2) . . ? 
O17 N5 O16 114.4(19) . . ? 
O27 N6 O28 132(6) . . ? 
O27 N6 O16 120(4) . . ? 
O28 N6 O16 100(4) . . ? 
C50 N4 C46 117.4(15) . . ? 
C50 N4 Y1 123.7(12) . . ? 
C46 N4 Y1 118.8(11) . . ? 
O1 C1 O2 124(2) . . ? 
O1 C1 C2 118.9(19) . . ? 
O2 C1 C2 117(2) . . ? 
N1 C2 C3 121.4(17) . . ? 
N1 C2 C1 114.5(17) . . ? 
C3 C2 C1 123.9(19) . . ? 
C2 C3 C4 120.2(17) . . ? 
C2 C3 H3A 119.9 . . ? 
C4 C3 H3A 119.9 . . ? 
C3 C4 C5 117.0(16) . . ? 
C3 C4 H4A 121.5 . . ? 
C5 C4 H4A 121.5 . . ? 
C4 C5 C6 119.3(15) . . ? 
C4 C5 H5A 120.3 . . ? 
C6 C5 H5A 120.3 . . ? 
N1 C6 C5 121.2(15) . . ? 
N1 C6 C7 116.9(15) . . ? 
C5 C6 C7 121.9(16) . . ? 
O3 C7 C8 126.3(15) . . ? 
O3 C7 C6 112.5(15) . . ? 
C8 C7 C6 121.3(15) . . ? 
C7 C8 C9 124.0(16) . . ? 
C7 C8 H8A 118.0 . . ? 
C9 C8 H8A 118.0 . . ? 
O4 C9 C8 123.6(15) . . ? 
O4 C9 C10 119.1(15) . . ? 
C8 C9 C10 117.1(17) . . ? 
C15 C10 C11 120.0(16) . . ? 
C15 C10 C9 116.7(16) . . ? 
C11 C10 C9 123.3(16) . . ? 
C12 C11 C10 121.4(18) . . ? 
C12 C11 H11A 119.3 . . ? 
C10 C11 H11A 119.3 . . ? 
C11 C12 C13 122.3(19) . . ? 
C11 C12 H12A 118.9 . . ? 
C13 C12 H12A 118.9 . . ? 
C12 C13 C14 117.1(18) . . ? 
C12 C13 H13A 121.4 . . ? 
C14 C13 H13A 121.4 . . ? 
C15 C14 C13 122(2) . . ? 
C15 C14 H14A 119.1 . . ? 
C13 C14 H14A 119.1 . . ? 
O5 C15 C10 127.8(16) . . ? 
O5 C15 C14 114.7(18) . . ? 
C10 C15 C14 117.4(19) . . ? 
O7 C16 O6 129.5(19) . . ? 
O7 C16 C17 116.5(19) . . ? 
O6 C16 C17 114.0(17) . . ? 
N2 C17 C18 120.3(17) . . ? 
N2 C17 C16 116.1(17) . . ? 
C18 C17 C16 123.4(19) . . ? 
C17 C18 C19 119.3(18) . . ? 
C17 C18 H18A 120.4 . . ? 
C19 C18 H18A 120.4 . . ? 
C20 C19 C18 117.7(18) . . ? 
C20 C19 H19A 121.2 . . ? 
C18 C19 H19A 121.2 . . ? 
C19 C20 C21 121.0(19) . . ? 
C19 C20 H20A 119.5 . . ? 
C21 C20 H20A 119.5 . . ? 
N2 C21 C20 120.8(18) . . ? 
N2 C21 C22 111.8(17) . . ? 
C20 C21 C22 127.4(19) . . ? 
O8 C22 C23 124.8(16) . . ? 
O8 C22 C21 115.2(17) . . ? 
C23 C22 C21 119.8(18) . . ? 
C22 C23 C24 123.7(16) . . ? 
C22 C23 H23A 118.1 . . ? 
C24 C23 H23A 118.1 . . ? 
O9 C24 C25 120.9(16) . . ? 
O9 C24 C23 117.6(15) . . ? 
C25 C24 C23 121.6(15) . . ? 
C26 C25 C30 117.1(16) . . ? 
C26 C25 C24 124.4(16) . . ? 
C30 C25 C24 118.4(15) . . ? 
C27 C26 C25 121.8(19) . . ? 
C27 C26 H26A 119.1 . . ? 
C25 C26 H26A 119.1 . . ? 
C26 C27 C28 120.7(19) . . ? 
C26 C27 H27A 119.7 . . ? 
C28 C27 H27A 119.7 . . ? 
C29 C28 C27 119.5(18) . . ? 
C29 C28 H28A 120.3 . . ? 
C27 C28 H28A 120.3 . . ? 
C28 C29 C30 122(2) . . ? 
C28 C29 H29A 118.9 . . ? 
C30 C29 H29A 118.9 . . ? 
O10 C30 C29 117.9(17) . . ? 
O10 C30 C25 123.5(15) . . ? 
C29 C30 C25 118.6(17) . . ? 
O12 C31 O11 129.6(17) . . ? 
O12 C31 C32 115.7(19) . . ? 
O11 C31 C32 114.5(17) . . ? 
N3 C32 C33 124.1(15) . . ? 
N3 C32 C31 114.1(17) . . ? 
C33 C32 C31 121.8(18) . . ? 
C32 C33 C34 116.1(16) . . ? 
C32 C33 H33A 122.0 . . ? 
C34 C33 H33A 122.0 . . ? 
C35 C34 C33 119.9(17) . . ? 
C35 C34 H34A 120.1 . . ? 
C33 C34 H34A 120.1 . . ? 
C36 C35 C34 119.5(16) . . ? 
C36 C35 H35A 120.3 . . ? 
C34 C35 H35A 120.3 . . ? 
N3 C36 C35 121.1(14) . . ? 
N3 C36 C37 110.5(15) . . ? 
C35 C36 C37 128.4(15) . . ? 
O13 C37 C38 126.7(17) . . ? 
O13 C37 C36 116.6(15) . . ? 
C38 C37 C36 116.4(18) . . ? 
C37 C38 C39 121.9(17) . . ? 
C37 C38 H38A 119.1 . . ? 
C39 C38 H38A 119.1 . . ? 
O14 C39 C38 124.9(16) . . ? 
O14 C39 C40 113.9(16) . . ? 
C38 C39 C40 121.0(17) . . ? 
C45 C40 C41 117.5(16) . . ? 
C45 C40 C39 122.1(16) . . ? 
C41 C40 C39 120.4(17) . . ? 
C42 C41 C40 120.9(18) . . ? 
C42 C41 H41A 119.6 . . ? 
C40 C41 H41A 119.6 . . ? 
C43 C42 C41 121(2) . . ? 
C43 C42 H42A 119.5 . . ? 
C41 C42 H42A 119.5 . . ? 
C42 C43 C44 119.6(17) . . ? 
C42 C43 H43A 120.2 . . ? 
C44 C43 H43A 120.2 . . ? 
C43 C44 C45 121.2(18) . . ? 
C43 C44 H44A 119.4 . . ? 
C45 C44 H44A 119.4 . . ? 
O15 C45 C40 122.5(15) . . ? 
O15 C45 C44 117.6(16) . . ? 
C40 C45 C44 119.8(17) . . ? 
C47 C46 N4 123.6(17) . . ? 
C47 C46 H46A 118.2 . . ? 
N4 C46 H46A 118.2 . . ? 
C46 C47 C48 120.5(19) . . ? 
C46 C47 H47A 119.7 . . ? 
C48 C47 H47A 119.7 . . ? 
C47 C48 C49 114.9(18) . . ? 
C47 C48 H48A 122.5 . . ? 
C49 C48 H48A 122.5 . . ? 
C50 C49 C48 123(2) . . ? 
C50 C49 H49A 118.7 . . ? 
C48 C49 H49A 118.7 . . ? 
N4 C50 C49 120.6(18) . . ? 
N4 C50 H50A 119.7 . . ? 
C49 C50 H50A 119.7 . . ? 
C5S N1S C1S 118.1(19) . . ? 
C2S C1S N1S 125(2) . . ? 
C2S C1S H1SA 117.5 . . ? 
N1S C1S H1SA 117.5 . . ? 
C3S C2S C1S 117(2) . . ? 
C3S C2S H2SA 121.4 . . ? 
C1S C2S H2SA 121.4 . . ? 
C4S C3S C2S 121(2) . . ? 
C4S C3S H3SA 119.3 . . ? 
C2S C3S H3SA 119.3 . . ? 
C3S C4S C5S 125(2) . . ? 
C3S C4S H4SA 117.6 . . ? 
C5S C4S H4SA 117.6 . . ? 
N1S C5S C4S 113(2) . . ? 
N1S C5S H5SA 123.7 . . ? 
C4S C5S H5SA 123.7 . . ? 
C6S N2S C10S 115(2) . . ? 
N2S C6S C7S 124(2) . . ? 
N2S C6S H6SA 118.0 . . ? 
C7S C6S H6SA 118.0 . . ? 
C8S C7S C6S 121(2) . . ? 
C8S C7S H7SA 119.7 . . ? 
C6S C7S H7SA 119.7 . . ? 
C7S C8S C9S 116(2) . . ? 
C7S C8S H8SA 122.0 . . ? 
C9S C8S H8SA 122.0 . . ? 
C8S C9S C10S 120(2) . . ? 
C8S C9S H9SA 119.8 . . ? 
C10S C9S H9SA 119.8 . . ? 
N2S C10S C9S 123(2) . . ? 
N2S C10S H10A 118.3 . . ? 
C9S C10S H10A 118.3 . . ? 
C11S N3S C15S 122(2) . . ? 
N3S C11S C12S 121(2) . . ? 
N3S C11S H11B 119.3 . . ? 
C12S C11S H11B 119.3 . . ? 
C13S C12S C11S 118(2) . . ? 
C13S C12S H12B 121.2 . . ? 
C11S C12S H12B 121.2 . . ? 
C14S C13S C12S 118(2) . . ? 
C14S C13S H13B 120.9 . . ? 
C12S C13S H13B 120.9 . . ? 
C15S C14S C13S 126(2) . . ? 
C15S C14S H14B 117.1 . . ? 
C13S C14S H14B 117.1 . . ? 
C14S C15S N3S 114(2) . . ? 
C14S C15S H15A 123.2 . . ? 
N3S C15S H15A 123.2 . . ? 
C16S N4S C20S 120.0 . . ? 
C17S C16S N4S 120.0 . . ? 
C17S C16S H16A 120.0 . . ? 
N4S C16S H16A 120.0 . . ? 
C16S C17S C18S 120.0 . . ? 
C16S C17S H17A 120.0 . . ? 
C18S C17S H17A 120.0 . . ? 
C19S C18S C17S 120.0 . . ? 
C19S C18S H18B 120.0 . . ? 
C17S C18S H18B 120.0 . . ? 
C18S C19S C20S 120.0 . . ? 
C18S C19S H19B 120.0 . . ? 
C20S C19S H19B 120.0 . . ? 
C19S C20S N4S 120.0 . . ? 
C19S C20S H20B 120.0 . . ? 
N4S C20S H20B 120.0 . . ? 
C21S N5S C25S 120.0 . . ? 
C22S C21S N5S 120.0 . . ? 
C22S C21S H21A 120.0 . . ? 
N5S C21S H21A 120.0 . . ? 
C21S C22S C23S 120.0 . . ? 
C21S C22S H22A 120.0 . . ? 
C23S C22S H22A 120.0 . . ? 
C22S C23S C24S 120.0 . . ? 
C22S C23S H23B 120.0 . . ? 
C24S C23S H23B 120.0 . . ? 
C25S C24S C23S 120.0 . . ? 
C25S C24S H24A 120.0 . . ? 
C23S C24S H24A 120.0 . . ? 
C24S C25S N5S 120.0 . . ? 
C24S C25S H25A 120.0 . . ? 
N5S C25S H25A 120.0 . . ? 
 
_diffrn_measured_fraction_theta_max    0.998 
_diffrn_reflns_theta_full              20.80 
_diffrn_measured_fraction_theta_full   0.998 
_refine_diff_density_max    0.933 
_refine_diff_density_min   -1.233 
_refine_diff_density_rms    0.132