# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cephp2_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2070992'
loop_
_audit_author_name
_audit_author_address
'Natalya Izarova'
;Institute of Inorganic Chemistry, RWTH Aachen University
Germany
;
_audit_update_record             
;
2021-03-17 deposited with the CCDC.	2021-08-23 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT201_cephp2_a_sq         
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         84 Report
RESPONSE: Only positions of heavy elements  (W, Ce and P) were refined 
anisotropically which is a common practice in polyoxotungstate chemistry.
;
_vrf_PLAT430_cephp2_a_sq         
;
PROBLEM: Short Inter D...A Contact  O13W     ..O13W     .       1.72 Ang.  
RESPONSE: The short O...O contacts arise either due to disorder (for example
O13W...O13W distance) or due to strong hydrogen bonding between O atoms of 
the polyanion / solvent and the OH groups of crystal water molecules.
;
_vrf_PLAT975_cephp2_a_sq         
;
PROBLEM: Check Calcd Resid. Dens.  0.99A   From O4P1            2.70 eA-3  
RESPONSE: The weak electron density maxima close to O4P1 and O2Pp2 are located 
in the proximity of O atoms of the inner PO4 groups of the polyanion and do not 
make any chemical sense nor could be assigned to any element (e.g. assignement 
to O would result in a very low s.o.f. values), therefore they most likely 
represent an absorption artefacts or could arise due to twinning issues (the 
crystals are thin plates).
;
_vrf_PLAT035_cephp2_a_sq         
;
PROBLEM: _chemical_absolute_configuration Info  Not Given     Please Do !  
RESPONSE: The crystal is refined as a 2-component inversion twin with a
components ratio 65.5 / 34.5 %.
;
_vrf_PLAT306_cephp2_a_sq         
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O1W Check 
RESPONSE: Hydrogen atoms of coordinated and co-crystallized water molecules 
were not located.
;
_vrf_PLAT342_cephp2_a_sq         
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.03167 Ang.  
RESPONSE: The issue of low C-C bonds precision is most likely associated with 
the high rotational freedom of phenyl moieties in the structure.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C17 H88 Ce2.50 N2.50 O91 P4 W16'
_chemical_formula_weight         5199.67

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   25.850(5)
_cell_length_b                   13.375(3)
_cell_length_c                   27.037(5)
_cell_angle_alpha                90
_cell_angle_beta                 91.89(3)
_cell_angle_gamma                90
_cell_volume                     9343(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    50369
_cell_measurement_theta_min      1.66
_cell_measurement_theta_max      25.06

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    3.697
_exptl_crystal_F_000             9298
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    20.989
_shelx_estimated_absorpt_T_min   0.062
_shelx_estimated_absorpt_T_max   0.420
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.0276
_exptl_absorpt_correction_T_max  0.1185
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration.
Afterwards scaling of reflection intensities was performed within STOE LANA.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Genix Mo'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_detector_area_resol_mean 5.81
_diffrn_reflns_number            120890
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_av_R_equivalents  0.0828
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.725
_diffrn_reflns_theta_max         25.682
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             17714
_reflns_number_gt                16927
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.911
_reflns_Friedel_fraction_max     0.997
_reflns_Friedel_fraction_full    0.997

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.131.0 (STOE, 2017)
;
_computing_cell_refinement       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_reduction        
;
X-Area Integrate 1.71.0.0 (STOE, 2016)
X-Area LANA 1.71.4.0 (STOE, 2017)
;
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1712P)²+26.1504P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.345(17)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         17714
_refine_ls_number_parameters     625
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0692
_refine_ls_wR_factor_ref         0.1919
_refine_ls_wR_factor_gt          0.1891
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.32671(4) 0.15707(9) -0.40901(4) 0.0280(2) Uani 1 1 d . . . . .
W2 W 0.26418(4) -0.05459(8) -0.43393(4) 0.0267(2) Uani 1 1 d . . . . .
W3 W 0.16736(4) 0.31004(8) -0.35703(4) 0.0275(2) Uani 1 1 d . . . . .
W4 W 0.28609(4) 0.30742(8) -0.30028(4) 0.0278(2) Uani 1 1 d . . . . .
W5 W 0.35315(4) 0.07256(9) -0.27784(4) 0.0285(2) Uani 1 1 d . . . . .
W6 W 0.29187(4) -0.14221(8) -0.30310(4) 0.0274(2) Uani 1 1 d . . . . .
W7 W 0.15831(4) -0.13942(8) -0.35122(4) 0.0264(2) Uani 1 1 d . . . . .
W8 W 0.10170(4) 0.07912(9) -0.38322(4) 0.0263(2) Uani 1 1 d . . . . .
W9 W 0.11490(4) 0.31350(8) -0.22470(4) 0.0280(2) Uani 1 1 d . . . . .
W10 W 0.23341(4) 0.31190(8) -0.17196(4) 0.0282(2) Uani 1 1 d . . . . .
W11 W 0.29896(4) 0.06977(9) -0.14953(4) 0.0287(2) Uani 1 1 d . . . . .
W12 W 0.23793(4) -0.14442(8) -0.17469(4) 0.0283(2) Uani 1 1 d . . . . .
W13 W 0.10312(4) -0.14462(8) -0.22424(4) 0.0279(2) Uani 1 1 d . . . . .
W14 W 0.04682(4) 0.07307(9) -0.25260(4) 0.0270(2) Uani 1 1 d . . . . .
W15 W 0.19010(4) 0.15109(9) -0.07141(4) 0.0275(2) Uani 1 1 d . . . . .
W16 W 0.12866(4) -0.06346(9) -0.09650(4) 0.0285(2) Uani 1 1 d . . . . .
Ce1 Ce 0.19604(6) 0.18253(12) -0.49359(6) 0.0305(3) Uani 1 1 d . . . . .
Ce2 Ce -0.05467(7) 0.27521(16) -0.09373(7) 0.0429(4) Uani 1 1 d . . . . .
Ce3 Ce 0.48235(12) 0.1984(3) -0.45328(12) 0.0336(7) Uani 0.5 1 d . . P . .
P1 P 0.2290(2) 0.0792(6) -0.3318(2) 0.0235(13) Uani 1 1 d . . . . .
P2 P 0.1688(3) 0.0812(6) -0.1915(2) 0.0251(13) Uani 1 1 d . . . . .
P3 P 0.0911(3) 0.3058(6) -0.0985(3) 0.0318(15) Uani 1 1 d . . . . .
P4 P 0.0158(3) 0.0394(6) -0.1295(3) 0.0323(15) Uani 1 1 d . . . . .
C31 C 0.1223(8) 0.4270(13) -0.0879(8) 0.033(6) Uiso 1 1 d G U . . .
C32 C 0.1624(8) 0.4396(15) -0.0529(8) 0.057(9) Uiso 1 1 d G U . . .
H32A H 0.174631 0.384063 -0.034026 0.068 Uiso 1 1 calc R U . . .
C33 C 0.1845(8) 0.5334(18) -0.0456(9) 0.049(8) Uiso 1 1 d G U . . .
H33A H 0.211856 0.541941 -0.021646 0.059 Uiso 1 1 calc R U . . .
C34 C 0.1665(10) 0.6146(14) -0.0732(10) 0.083(13) Uiso 1 1 d G U . . .
H34A H 0.181643 0.678692 -0.068211 0.099 Uiso 1 1 calc R U . . .
C35 C 0.1265(10) 0.6020(15) -0.1083(10) 0.056(9) Uiso 1 1 d G U . . .
H35A H 0.114205 0.657568 -0.127156 0.067 Uiso 1 1 calc R U . . .
C36 C 0.1044(8) 0.5083(17) -0.1156(8) 0.056(9) Uiso 1 1 d G U . . .
H36A H 0.076980 0.499691 -0.139537 0.067 Uiso 1 1 calc R U . . .
C41 C -0.0242(8) -0.0704(14) -0.1441(8) 0.038(6) Uiso 1 1 d G U . . .
C42 C -0.0120(7) -0.1649(16) -0.1257(8) 0.038(6) Uiso 1 1 d G U . . .
H42A H 0.017420 -0.173805 -0.104152 0.045 Uiso 1 1 calc R U . . .
C43 C -0.0429(10) -0.2464(13) -0.1388(10) 0.092(15) Uiso 1 1 d G U . . .
H43A H -0.034621 -0.310928 -0.126190 0.110 Uiso 1 1 calc R U . . .
C44 C -0.0860(9) -0.2334(15) -0.1702(10) 0.057(9) Uiso 1 1 d G U . . .
H44A H -0.107137 -0.289021 -0.179183 0.069 Uiso 1 1 calc R U . . .
C45 C -0.0982(7) -0.1389(18) -0.1886(8) 0.051(8) Uiso 1 1 d G U . . .
H45A H -0.127612 -0.129991 -0.210138 0.061 Uiso 1 1 calc R U . . .
C46 C -0.0673(9) -0.0574(14) -0.1755(9) 0.058(9) Uiso 1 1 d G U . . .
H46A H -0.075571 0.007133 -0.188101 0.070 Uiso 1 1 calc R U . . .
O1T O 0.3879(8) 0.1936(16) -0.4265(8) 0.036(4) Uiso 1 1 d . . . . .
O2T O 0.2314(7) 0.0154(14) -0.4804(7) 0.025(4) Uiso 1 1 d . . . . .
O3T O 0.1314(8) 0.4128(15) -0.3722(8) 0.032(4) Uiso 1 1 d . . . . .
O4T O 0.3267(8) 0.4042(16) -0.2961(8) 0.035(4) Uiso 1 1 d . . . . .
O5T O 0.4169(8) 0.0919(17) -0.2612(8) 0.036(4) Uiso 1 1 d . . . . .
O6T O 0.3162(8) -0.2619(16) -0.3032(8) 0.034(4) Uiso 1 1 d . . . . .
O7T O 0.1420(8) -0.2558(16) -0.3713(8) 0.037(5) Uiso 1 1 d . . . . .
O8T O 0.0413(7) 0.1003(15) -0.4093(7) 0.032(4) Uiso 1 1 d . . . . .
O9T O 0.0731(7) 0.4110(15) -0.2302(7) 0.029(4) Uiso 1 1 d . . . . .
O10T O 0.2684(8) 0.4030(16) -0.1448(8) 0.035(4) Uiso 1 1 d . . . . .
O11T O 0.3518(8) 0.0863(17) -0.1102(8) 0.038(4) Uiso 1 1 d . . . . .
O12T O 0.2545(8) -0.2587(17) -0.1523(8) 0.039(5) Uiso 1 1 d . . . . .
O13T O 0.0771(7) -0.2605(15) -0.2245(7) 0.028(4) Uiso 1 1 d . . . . .
O14T O -0.0175(7) 0.0949(15) -0.2670(7) 0.031(4) Uiso 1 1 d . . . . .
O15T O 0.2125(7) 0.1913(14) -0.0139(7) 0.029(4) Uiso 1 1 d . . . . .
O16T O 0.1142(7) -0.1538(14) -0.0553(7) 0.026(4) Uiso 1 1 d . . . . .
O1P1 O 0.2531(7) 0.0756(14) -0.3852(7) 0.027(4) Uiso 1 1 d . . . . .
O2P1 O 0.2216(7) 0.1874(14) -0.3169(7) 0.025(4) Uiso 1 1 d . . . . .
O3P1 O 0.2667(7) 0.0265(14) -0.2971(7) 0.027(4) Uiso 1 1 d . . . . .
O4P1 O 0.1775(7) 0.0308(14) -0.3357(7) 0.028(4) Uiso 1 1 d . . . . .
O1P2 O 0.1758(7) 0.1878(15) -0.2075(7) 0.028(4) Uiso 1 1 d . . . . .
O2P2 O 0.2219(8) 0.0262(15) -0.1926(8) 0.032(4) Uiso 1 1 d . . . . .
O3P2 O 0.1299(8) 0.0275(15) -0.2252(8) 0.032(4) Uiso 1 1 d . . . . .
O4P2 O 0.1483(7) 0.0771(15) -0.1386(7) 0.030(4) Uiso 1 1 d . . . . .
O1P3 O 0.0940(7) 0.2813(15) -0.1523(7) 0.031(4) Uiso 1 1 d . . . . .
O2P3 O 0.1193(8) 0.2249(16) -0.0672(8) 0.035(4) Uiso 1 1 d . . . . .
O3P3 O 0.0360(8) 0.3168(16) -0.0812(8) 0.035(4) Uiso 1 1 d . . . . .
O1P4 O 0.0367(7) 0.0796(16) -0.1785(7) 0.032(4) Uiso 1 1 d . . . . .
O2P4 O 0.0600(7) 0.0070(15) -0.0931(7) 0.030(4) Uiso 1 1 d . . . . .
O3P4 O -0.0171(8) 0.1181(17) -0.1047(8) 0.039(5) Uiso 1 1 d . . . . .
O12 O 0.3267(9) 0.0231(18) -0.4366(9) 0.041(5) Uiso 1 1 d . . . . .
O14 O 0.3085(7) 0.2567(13) -0.3631(7) 0.024(4) Uiso 1 1 d . . . . .
O15 O 0.3559(7) 0.0906(15) -0.3436(7) 0.029(4) Uiso 1 1 d . . . . .
O26 O 0.2984(7) -0.1117(14) -0.3674(7) 0.028(4) Uiso 1 1 d . . . . .
O27 O 0.2047(7) -0.1053(14) -0.4041(7) 0.027(4) Uiso 1 1 d . . . . .
O34 O 0.2291(8) 0.3759(17) -0.3321(8) 0.037(5) Uiso 1 1 d . . . . .
O38 O 0.1183(8) 0.2037(16) -0.3538(8) 0.035(4) Uiso 1 1 d . . . . .
O39 O 0.1466(8) 0.3242(16) -0.2819(8) 0.034(4) Uiso 1 1 d . . . . .
O45 O 0.3241(8) 0.2013(16) -0.2696(8) 0.035(4) Uiso 1 1 d . . . . .
O56 O 0.3527(8) -0.0701(16) -0.2813(8) 0.034(4) Uiso 1 1 d . . . . .
O67 O 0.2205(8) -0.1642(16) -0.3127(8) 0.036(4) Uiso 1 1 d . . . . .
O78 O 0.1054(8) -0.0627(16) -0.3835(8) 0.034(4) Uiso 1 1 d . . . . .
O101 O 0.2789(8) 0.2004(16) -0.1656(8) 0.035(4) Uiso 1 1 d . . . . .
O105 O 0.2039(6) 0.2612(13) -0.1138(7) 0.023(3) Uiso 1 1 d . . . . .
O112 O 0.2876(8) -0.0697(16) -0.1373(8) 0.035(4) Uiso 1 1 d . . . . .
O115 O 0.2460(8) 0.0909(16) -0.0935(7) 0.034(4) Uiso 1 1 d . . . . .
O123 O 0.1756(7) -0.1664(15) -0.2085(8) 0.031(4) Uiso 1 1 d . . . . .
O126 O 0.1905(8) -0.1079(16) -0.1174(8) 0.035(4) Uiso 1 1 d . . . . .
O134 O 0.0427(8) -0.0691(17) -0.2428(8) 0.038(5) Uiso 1 1 d . . . . .
O136 O 0.0979(8) -0.1111(16) -0.1572(8) 0.034(4) Uiso 1 1 d . . . . .
O156 O 0.1555(8) 0.0339(15) -0.0499(8) 0.034(4) Uiso 1 1 d . . . . .
O410 O 0.2539(7) 0.3270(15) -0.2375(7) 0.031(4) Uiso 1 1 d . . . . .
O511 O 0.3296(7) 0.0469(14) -0.2091(7) 0.029(4) Uiso 1 1 d . . . . .
O612 O 0.2740(7) -0.1435(15) -0.2320(7) 0.031(4) Uiso 1 1 d . . . . .
O713 O 0.1233(7) -0.1397(15) -0.2907(7) 0.028(4) Uiso 1 1 d . . . . .
O814 O 0.0711(8) 0.0599(15) -0.3129(8) 0.032(4) Uiso 1 1 d . . . . .
O910 O 0.1728(8) 0.3788(18) -0.1887(9) 0.041(5) Uiso 1 1 d . . . . .
O914 O 0.0728(8) 0.2067(16) -0.2416(8) 0.037(5) Uiso 1 1 d . . . . .
O1C1 O 0.2873(7) 0.2064(14) -0.4558(7) 0.029(4) Uiso 1 1 d . . . . .
O2C1 O 0.2851(7) -0.1506(14) -0.4690(7) 0.027(4) Uiso 1 1 d . . . . .
O3C1 O 0.1928(7) 0.2760(14) -0.4146(7) 0.027(4) Uiso 1 1 d . . . . .
O8C1 O 0.1409(7) 0.0967(14) -0.4312(7) 0.028(4) Uiso 1 1 d . . . . .
O11C O 0.2683(7) 0.1577(16) -0.5556(7) 0.034(4) Uiso 1 1 d . . . . .
O12C O 0.1637(13) 0.207(3) -0.5826(13) 0.048(7) Uiso 0.75 1 d . . P . .
O13C O 0.1326(12) 0.043(2) -0.5341(12) 0.046(7) Uiso 0.75 1 d . . P . .
O14C O 0.1126(9) 0.2795(19) -0.4998(9) 0.046(5) Uiso 1 1 d . . . . .
O21C O -0.0676(10) 0.168(2) -0.0165(10) 0.058(6) Uiso 1 1 d . . . . .
O22C O -0.0204(8) 0.2766(16) -0.1794(8) 0.038(5) Uiso 1 1 d . . . . .
O23C O -0.0522(9) 0.388(2) -0.0180(10) 0.051(6) Uiso 1 1 d . . . . .
O24C O -0.1249(10) 0.1991(19) -0.1462(9) 0.049(6) Uiso 1 1 d . . . . .
O25C O -0.0673(13) 0.447(3) -0.1275(13) 0.052(8) Uiso 0.75 1 d . . P A .
O26C O -0.1513(16) 0.303(4) -0.0678(15) 0.030(6) Uiso 0.52(6) 1 d . . P A 1
O27C O -0.1404(17) 0.342(4) -0.0728(16) 0.030(6) Uiso 0.48(6) 1 d . . P A 2
O31C O 0.520(2) 0.306(5) -0.386(2) 0.067(15) Uiso 0.5 1 d . . P . .
O32C O 0.4717(14) 0.108(3) -0.3735(15) 0.031(8) Uiso 0.5 1 d . . P . .
O33C O 0.4575(17) 0.017(4) -0.4697(17) 0.042(10) Uiso 0.5 1 d . . P . .
O34C O 0.4604(15) 0.328(3) -0.5090(15) 0.033(8) Uiso 0.5 1 d . . P . .
O35C O 0.567(2) 0.133(5) -0.428(2) 0.018(12) Uiso 0.25 1 d . . P . .
O1W O 0.2424(9) 0.0886(19) -0.6501(9) 0.048(5) Uiso 1 1 d . . . . .
O2W O 0.3537(8) 0.3434(16) -0.5099(8) 0.038(5) Uiso 1 1 d . . . . .
O3W O 0.3535(9) 0.0243(18) -0.5371(9) 0.045(5) Uiso 1 1 d . . . . .
O4W O -0.1196(10) 0.134(2) -0.2360(10) 0.057(6) Uiso 1 1 d . . . . .
O5W O 0.2172(8) -0.0584(18) -0.5799(8) 0.041(5) Uiso 1 1 d . . . . .
O6W O -0.0433(14) 0.346(3) -0.2688(14) 0.058(9) Uiso 0.75 1 d . . P . .
O7W O -0.0085(12) 0.532(3) -0.1914(13) 0.049(7) Uiso 0.75 1 d . . P . .
O8W O -0.0775(17) 0.591(4) -0.0246(17) 0.041(10) Uiso 0.5 1 d . . P . .
O9W O 0.000000 -1.185(12) 0.000000 0.06(4) Uiso 0.25 2 d S . P . .
O10W O -0.2011(15) 0.107(3) -0.0844(15) 0.063(9) Uiso 0.75 1 d . . P . .
O11W O 0.4698(16) 0.297(3) -0.2921(16) 0.038(9) Uiso 0.5 1 d . . P . .
O12W O 0.4153(14) -0.117(3) -0.4093(14) 0.057(8) Uiso 0.75 1 d . . P . .
O13W O 0.0292(16) 0.037(3) -0.5143(16) 0.038(9) Uiso 0.5 1 d . . P . .
O14W O 0.2529(16) 0.379(3) 0.0251(16) 0.038(9) Uiso 0.5 1 d . . P . .
O15W O -0.1743(18) -0.084(4) -0.0509(18) 0.060(11) Uiso 0.6 1 d . . P . .
O16W O -0.168(2) -0.197(5) -0.056(2) 0.053(15) Uiso 0.4 1 d . . P . .
O17W O 0.000000 0.020(4) 0.000000 0.062(13) Uiso 0.75 2 d S . P . .
O18W O 0.1216(18) 0.046(4) -0.6422(18) 0.046(11) Uiso 0.5 1 d . . P . .
N1 N 0.2041(12) -0.467(3) -0.2650(12) 0.054(8) Uiso 1 1 d D . . . .
C1N1 C 0.2429(13) -0.423(3) -0.2321(12) 0.044(7) Uiso 1 1 d . . . . .
H1NA H 0.274448 -0.463316 -0.232121 0.066 Uiso 1 1 calc R U . . .
H1NB H 0.250728 -0.354850 -0.243387 0.066 Uiso 1 1 calc R U . . .
H1NC H 0.229899 -0.419790 -0.198487 0.066 Uiso 1 1 calc R U . . .
C2N1 C 0.1543(16) -0.406(3) -0.2661(16) 0.061(10) Uiso 1 1 d D . . . .
H2NA H 0.128739 -0.437720 -0.288619 0.091 Uiso 1 1 calc R U . . .
H2NB H 0.140638 -0.403083 -0.232740 0.091 Uiso 1 1 calc R U . . .
H2NC H 0.161467 -0.338143 -0.277640 0.091 Uiso 1 1 calc R U . . .


_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
W1 O1C1 1.729(19) . ?
W1 O1T 1.74(2) . ?
W1 O14 1.891(18) . ?
W1 O12 1.94(2) . ?
W1 O15 2.099(19) . ?
W1 O1P1 2.303(18) . ?
W2 O2C1 1.695(19) . ?
W2 O2T 1.762(18) . ?
W2 O27 1.886(18) . ?
W2 O12 1.93(2) . ?
W2 O26 2.121(19) . ?
W2 O1P1 2.208(19) . ?
W3 O3T 1.70(2) . ?
W3 O3C1 1.770(19) . ?
W3 O38 1.91(2) . ?
W3 O34 1.93(2) . ?
W3 O39 2.13(2) . ?
W3 O2P1 2.393(18) . ?
W4 O4T 1.67(2) . ?
W4 O45 1.90(2) . ?
W4 O34 1.91(2) . ?
W4 O410 1.933(19) . ?
W4 O14 1.935(18) . ?
W4 O2P1 2.347(18) . ?
W5 O5T 1.71(2) . ?
W5 O15 1.797(19) . ?
W5 O45 1.89(2) . ?
W5 O56 1.91(2) . ?
W5 O511 2.00(2) . ?
W5 O3P1 2.360(18) . ?
W6 O6T 1.72(2) . ?
W6 O26 1.798(19) . ?
W6 O67 1.88(2) . ?
W6 O56 1.92(2) . ?
W6 O612 1.99(2) . ?
W6 O3P1 2.356(19) . ?
W7 O7T 1.70(2) . ?
W7 O713 1.897(18) . ?
W7 O78 1.90(2) . ?
W7 O67 1.92(2) . ?
W7 O27 1.949(18) . ?
W7 O4P1 2.364(19) . ?
W8 O8C1 1.689(19) . ?
W8 O8T 1.716(19) . ?
W8 O38 1.89(2) . ?
W8 O78 1.90(2) . ?
W8 O814 2.10(2) . ?
W8 O4P1 2.396(19) . ?
W9 O9T 1.697(19) . ?
W9 O39 1.78(2) . ?
W9 O914 1.84(2) . ?
W9 O910 1.96(2) . ?
W9 O1P3 2.09(2) . ?
W9 O1P2 2.339(19) . ?
W10 O10T 1.67(2) . ?
W10 O910 1.85(2) . ?
W10 O410 1.877(19) . ?
W10 O105 1.895(18) . ?
W10 O101 1.90(2) . ?
W10 O1P2 2.409(19) . ?
W11 O11T 1.72(2) . ?
W11 O511 1.844(19) . ?
W11 O101 1.87(2) . ?
W11 O112 1.92(2) . ?
W11 O115 2.09(2) . ?
W11 O2P2 2.35(2) . ?
W12 O12T 1.69(2) . ?
W12 O612 1.84(2) . ?
W12 O123 1.85(2) . ?
W12 O112 1.89(2) . ?
W12 O126 2.07(2) . ?
W12 O2P2 2.37(2) . ?
W13 O13T 1.689(19) . ?
W13 O136 1.88(2) . ?
W13 O713 1.888(19) . ?
W13 O134 1.91(2) . ?
W13 O123 1.930(19) . ?
W13 O3P2 2.40(2) . ?
W14 O14T 1.719(19) . ?
W14 O814 1.78(2) . ?
W14 O134 1.92(2) . ?
W14 O914 1.93(2) . ?
W14 O1P4 2.032(19) . ?
W14 O3P2 2.33(2) . ?
W15 O15T 1.728(19) . ?
W15 O115 1.77(2) . ?
W15 O156 1.91(2) . ?
W15 O105 1.907(18) . ?
W15 O2P3 2.09(2) . ?
W15 O4P2 2.307(19) . ?
W16 O16T 1.693(18) . ?
W16 O126 1.81(2) . ?
W16 O136 1.91(2) . ?
W16 O156 1.93(2) . ?
W16 O2P4 2.015(19) . ?
W16 O4P2 2.26(2) . ?
Ce1 O2T 2.437(18) . ?
Ce1 O3C1 2.478(19) . ?
Ce1 O2C1 2.505(19) 4_554 ?
Ce1 O14C 2.52(2) . ?
Ce1 O8C1 2.520(19) . ?
Ce1 O12C 2.54(3) . ?
Ce1 O1C1 2.559(19) . ?
Ce1 O11C 2.57(2) . ?
Ce1 O13C 2.69(3) . ?
Ce2 O3P4 2.34(2) . ?
Ce2 O3P3 2.42(2) . ?
Ce2 O27C 2.47(4) . ?
Ce2 O24C 2.49(2) . ?
Ce2 O25C 2.49(4) . ?
Ce2 O22C 2.51(2) . ?
Ce2 O23C 2.54(3) . ?
Ce2 O21C 2.57(3) . ?
Ce2 O26C 2.64(4) . ?
Ce3 O34C 2.35(4) . ?
Ce3 O35C 2.44(6) . ?
Ce3 O32C 2.49(4) . ?
Ce3 O31C 2.50(6) . ?
Ce3 O34C 2.52(4) 2_654 ?
Ce3 O33C 2.54(5) . ?
Ce3 O1T 2.57(2) . ?
Ce3 Ce3 2.714(6) 2_654 ?
P1 O4P1 1.481(19) . ?
P1 O3P1 1.51(2) . ?
P1 O2P1 1.52(2) . ?
P1 O1P1 1.590(19) . ?
P2 O1P2 1.50(2) . ?
P2 O3P2 1.52(2) . ?
P2 O4P2 1.54(2) . ?
P2 O2P2 1.56(2) . ?
P3 O1P3 1.49(2) . ?
P3 O3P3 1.52(2) . ?
P3 O2P3 1.54(2) . ?
P3 C31 1.829(18) . ?
P4 O3P4 1.52(2) . ?
P4 O1P4 1.54(2) . ?
P4 O2P4 1.54(2) . ?
P4 C41 1.832(18) . ?
C31 C32 1.3900 . ?
C31 C36 1.3900 . ?
C32 C33 1.3900 . ?
C33 C34 1.3900 . ?
C34 C35 1.3900 . ?
C35 C36 1.3900 . ?
C41 C42 1.3900 . ?
C41 C46 1.3900 . ?
C42 C43 1.3900 . ?
C43 C44 1.3900 . ?
C44 C45 1.3900 . ?
C45 C46 1.3900 . ?
O13W O13W 1.72(8) 2_554 ?
O15W O16W 1.54(8) . ?
N1 C1N1 1.45(4) . ?
N1 C2N1 1.52(5) . ?

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
O1C1 W1 O1T 102.3(9) . . ?
O1C1 W1 O14 93.3(8) . . ?
O1T W1 O14 103.2(9) . . ?
O1C1 W1 O12 94.5(9) . . ?
O1T W1 O12 98.3(10) . . ?
O14 W1 O12 155.0(9) . . ?
O1C1 W1 O15 164.9(8) . . ?
O1T W1 O15 92.5(9) . . ?
O14 W1 O15 80.5(7) . . ?
O12 W1 O15 85.9(9) . . ?
O1C1 W1 O1P1 85.0(8) . . ?
O1T W1 O1P1 168.0(9) . . ?
O14 W1 O1P1 85.7(7) . . ?
O12 W1 O1P1 71.4(8) . . ?
O15 W1 O1P1 80.9(7) . . ?
O2C1 W2 O2T 99.1(9) . . ?
O2C1 W2 O27 104.3(8) . . ?
O2T W2 O27 96.7(8) . . ?
O2C1 W2 O12 95.9(9) . . ?
O2T W2 O12 94.1(9) . . ?
O27 W2 O12 155.2(9) . . ?
O2C1 W2 O26 94.0(8) . . ?
O2T W2 O26 166.9(8) . . ?
O27 W2 O26 80.2(7) . . ?
O12 W2 O26 84.2(9) . . ?
O2C1 W2 O1P1 168.8(8) . . ?
O2T W2 O1P1 86.5(8) . . ?
O27 W2 O1P1 84.5(8) . . ?
O12 W2 O1P1 73.9(8) . . ?
O26 W2 O1P1 80.6(7) . . ?
O3T W3 O3C1 102.3(9) . . ?
O3T W3 O38 104.7(9) . . ?
O3C1 W3 O38 96.6(9) . . ?
O3T W3 O34 98.9(9) . . ?
O3C1 W3 O34 95.6(9) . . ?
O38 W3 O34 150.3(9) . . ?
O3T W3 O39 90.3(9) . . ?
O3C1 W3 O39 167.5(8) . . ?
O38 W3 O39 80.4(8) . . ?
O34 W3 O39 81.8(8) . . ?
O3T W3 O2P1 165.8(8) . . ?
O3C1 W3 O2P1 89.6(8) . . ?
O38 W3 O2P1 81.3(8) . . ?
O34 W3 O2P1 71.8(8) . . ?
O39 W3 O2P1 77.9(7) . . ?
O4T W4 O45 103.6(9) . . ?
O4T W4 O34 97.6(10) . . ?
O45 W4 O34 158.7(9) . . ?
O4T W4 O410 97.1(9) . . ?
O45 W4 O410 87.1(9) . . ?
O34 W4 O410 88.9(9) . . ?
O4T W4 O14 97.2(9) . . ?
O45 W4 O14 87.5(8) . . ?
O34 W4 O14 91.3(8) . . ?
O410 W4 O14 165.6(8) . . ?
O4T W4 O2P1 170.1(8) . . ?
O45 W4 O2P1 85.8(8) . . ?
O34 W4 O2P1 73.1(8) . . ?
O410 W4 O2P1 86.4(7) . . ?
O14 W4 O2P1 79.9(7) . . ?
O5T W5 O15 99.8(9) . . ?
O5T W5 O45 102.4(10) . . ?
O15 W5 O45 91.3(9) . . ?
O5T W5 O56 99.6(10) . . ?
O15 W5 O56 94.9(9) . . ?
O45 W5 O56 155.8(9) . . ?
O5T W5 O511 95.8(9) . . ?
O15 W5 O511 164.4(8) . . ?
O45 W5 O511 85.0(8) . . ?
O56 W5 O511 82.7(8) . . ?
O5T W5 O3P1 173.2(9) . . ?
O15 W5 O3P1 83.4(7) . . ?
O45 W5 O3P1 83.5(8) . . ?
O56 W5 O3P1 74.0(8) . . ?
O511 W5 O3P1 81.1(7) . . ?
O6T W6 O26 99.4(9) . . ?
O6T W6 O67 102.2(9) . . ?
O26 W6 O67 91.4(9) . . ?
O6T W6 O56 99.9(9) . . ?
O26 W6 O56 94.6(9) . . ?
O67 W6 O56 155.8(9) . . ?
O6T W6 O612 95.2(9) . . ?
O26 W6 O612 165.2(8) . . ?
O67 W6 O612 82.8(9) . . ?
O56 W6 O612 85.5(8) . . ?
O6T W6 O3P1 173.5(8) . . ?
O26 W6 O3P1 83.4(8) . . ?
O67 W6 O3P1 83.5(8) . . ?
O56 W6 O3P1 73.9(8) . . ?
O612 W6 O3P1 82.4(8) . . ?
O7T W7 O713 98.8(9) . . ?
O7T W7 O78 100.4(10) . . ?
O713 W7 O78 92.3(9) . . ?
O7T W7 O67 102.1(10) . . ?
O713 W7 O67 87.0(9) . . ?
O78 W7 O67 157.3(9) . . ?
O7T W7 O27 97.6(9) . . ?
O713 W7 O27 162.9(8) . . ?
O78 W7 O27 89.3(8) . . ?
O67 W7 O27 85.1(8) . . ?
O7T W7 O4P1 171.2(9) . . ?
O713 W7 O4P1 87.3(8) . . ?
O78 W7 O4P1 72.8(8) . . ?
O67 W7 O4P1 84.4(8) . . ?
O27 W7 O4P1 76.9(7) . . ?
O8C1 W8 O8T 102.9(9) . . ?
O8C1 W8 O38 93.8(9) . . ?
O8T W8 O38 102.6(9) . . ?
O8C1 W8 O78 96.0(9) . . ?
O8T W8 O78 102.1(9) . . ?
O38 W8 O78 150.6(9) . . ?
O8C1 W8 O814 165.1(8) . . ?
O8T W8 O814 91.5(9) . . ?
O38 W8 O814 79.3(8) . . ?
O78 W8 O814 84.4(8) . . ?
O8C1 W8 O4P1 87.1(8) . . ?
O8T W8 O4P1 169.1(8) . . ?
O38 W8 O4P1 80.9(8) . . ?
O78 W8 O4P1 72.0(8) . . ?
O814 W8 O4P1 78.9(7) . . ?
O9T W9 O39 99.9(10) . . ?
O9T W9 O914 101.8(9) . . ?
O39 W9 O914 97.6(10) . . ?
O9T W9 O910 100.1(9) . . ?
O39 W9 O910 91.7(9) . . ?
O914 W9 O910 154.3(10) . . ?
O9T W9 O1P3 93.2(9) . . ?
O39 W9 O1P3 165.9(9) . . ?
O914 W9 O1P3 84.5(9) . . ?
O910 W9 O1P3 81.0(9) . . ?
O9T W9 O1P2 172.8(8) . . ?
O39 W9 O1P2 84.5(8) . . ?
O914 W9 O1P2 83.1(8) . . ?
O910 W9 O1P2 74.0(8) . . ?
O1P3 W9 O1P2 81.9(7) . . ?
O10T W10 O910 101.4(10) . . ?
O10T W10 O410 99.8(9) . . ?
O910 W10 O410 88.8(9) . . ?
O10T W10 O105 97.1(9) . . ?
O910 W10 O105 90.9(9) . . ?
O410 W10 O105 162.8(8) . . ?
O10T W10 O101 102.0(9) . . ?
O910 W10 O101 156.6(10) . . ?
O410 W10 O101 88.7(9) . . ?
O105 W10 O101 84.8(8) . . ?
O10T W10 O1P2 174.4(8) . . ?
O910 W10 O1P2 74.1(9) . . ?
O410 W10 O1P2 83.5(8) . . ?
O105 W10 O1P2 79.8(7) . . ?
O101 W10 O1P2 82.4(8) . . ?
O11T W11 O511 101.9(9) . . ?
O11T W11 O101 103.4(10) . . ?
O511 W11 O101 94.4(9) . . ?
O11T W11 O112 98.1(10) . . ?
O511 W11 O112 93.5(9) . . ?
O101 W11 O112 154.9(9) . . ?
O11T W11 O115 93.5(9) . . ?
O511 W11 O115 164.6(8) . . ?
O101 W11 O115 81.8(9) . . ?
O112 W11 O115 84.2(9) . . ?
O11T W11 O2P2 169.6(9) . . ?
O511 W11 O2P2 84.7(8) . . ?
O101 W11 O2P2 83.8(8) . . ?
O112 W11 O2P2 73.3(8) . . ?
O115 W11 O2P2 80.1(7) . . ?
O12T W12 O612 100.2(10) . . ?
O12T W12 O123 103.8(10) . . ?
O612 W12 O123 92.5(9) . . ?
O12T W12 O112 97.3(10) . . ?
O612 W12 O112 95.3(9) . . ?
O123 W12 O112 155.9(9) . . ?
O12T W12 O126 95.4(10) . . ?
O612 W12 O126 164.3(9) . . ?
O123 W12 O126 83.0(8) . . ?
O112 W12 O126 83.3(9) . . ?
O12T W12 O2P2 169.7(9) . . ?
O612 W12 O2P2 84.9(8) . . ?
O123 W12 O2P2 84.8(8) . . ?
O112 W12 O2P2 73.2(8) . . ?
O126 W12 O2P2 79.7(8) . . ?
O13T W13 O136 100.5(9) . . ?
O13T W13 O713 98.6(9) . . ?
O136 W13 O713 160.4(8) . . ?
O13T W13 O134 99.3(9) . . ?
O136 W13 O134 92.5(9) . . ?
O713 W13 O134 88.9(9) . . ?
O13T W13 O123 104.2(9) . . ?
O136 W13 O123 85.5(9) . . ?
O713 W13 O123 85.4(8) . . ?
O134 W13 O123 156.3(9) . . ?
O13T W13 O3P2 173.3(8) . . ?
O136 W13 O3P2 79.2(8) . . ?
O713 W13 O3P2 82.4(8) . . ?
O134 W13 O3P2 74.0(8) . . ?
O123 W13 O3P2 82.5(8) . . ?
O14T W14 O814 100.2(9) . . ?
O14T W14 O134 98.1(9) . . ?
O814 W14 O134 93.0(9) . . ?
O14T W14 O914 101.9(9) . . ?
O814 W14 O914 95.8(9) . . ?
O134 W14 O914 156.2(9) . . ?
O14T W14 O1P4 93.5(9) . . ?
O814 W14 O1P4 166.3(8) . . ?
O134 W14 O1P4 84.1(9) . . ?
O914 W14 O1P4 82.2(9) . . ?
O14T W14 O3P2 172.1(9) . . ?
O814 W14 O3P2 85.2(8) . . ?
O134 W14 O3P2 75.6(8) . . ?
O914 W14 O3P2 83.2(8) . . ?
O1P4 W14 O3P2 81.1(7) . . ?
O15T W15 O115 101.1(9) . . ?
O15T W15 O156 97.3(9) . . ?
O115 W15 O156 97.2(9) . . ?
O15T W15 O105 103.7(8) . . ?
O115 W15 O105 88.7(9) . . ?
O156 W15 O105 156.6(8) . . ?
O15T W15 O2P3 94.1(8) . . ?
O115 W15 O2P3 163.5(9) . . ?
O156 W15 O2P3 87.2(8) . . ?
O105 W15 O2P3 81.3(8) . . ?
O15T W15 O4P2 167.8(8) . . ?
O115 W15 O4P2 84.6(8) . . ?
O156 W15 O4P2 71.1(8) . . ?
O105 W15 O4P2 87.1(7) . . ?
O2P3 W15 O4P2 81.8(7) . . ?
O16T W16 O126 100.8(9) . . ?
O16T W16 O136 103.4(9) . . ?
O126 W16 O136 88.2(9) . . ?
O16T W16 O156 97.7(9) . . ?
O126 W16 O156 97.1(9) . . ?
O136 W16 O156 156.8(9) . . ?
O16T W16 O2P4 95.1(8) . . ?
O126 W16 O2P4 162.7(9) . . ?
O136 W16 O2P4 81.5(8) . . ?
O156 W16 O2P4 87.3(8) . . ?
O16T W16 O4P2 168.9(8) . . ?
O126 W16 O4P2 84.3(8) . . ?
O136 W16 O4P2 86.5(8) . . ?
O156 W16 O4P2 71.7(8) . . ?
O2P4 W16 O4P2 81.2(7) . . ?
O2T Ce1 O3C1 111.1(6) . . ?
O2T Ce1 O2C1 143.1(6) . 4_554 ?
O3C1 Ce1 O2C1 84.9(6) . 4_554 ?
O2T Ce1 O14C 143.0(7) . . ?
O3C1 Ce1 O14C 75.2(7) . . ?
O2C1 Ce1 O14C 72.0(7) 4_554 . ?
O2T Ce1 O8C1 72.7(6) . . ?
O3C1 Ce1 O8C1 67.5(6) . . ?
O2C1 Ce1 O8C1 142.9(6) 4_554 . ?
O14C Ce1 O8C1 77.1(7) . . ?
O2T Ce1 O12C 111.6(9) . . ?
O3C1 Ce1 O12C 136.9(9) . . ?
O2C1 Ce1 O12C 64.1(9) 4_554 . ?
O14C Ce1 O12C 67.4(9) . . ?
O8C1 Ce1 O12C 121.1(9) . . ?
O2T Ce1 O1C1 73.7(6) . . ?
O3C1 Ce1 O1C1 69.5(6) . . ?
O2C1 Ce1 O1C1 82.0(6) 4_554 . ?
O14C Ce1 O1C1 137.6(7) . . ?
O8C1 Ce1 O1C1 108.9(6) . . ?
O12C Ce1 O1C1 129.2(9) . . ?
O2T Ce1 O11C 72.5(6) . . ?
O3C1 Ce1 O11C 132.3(6) . . ?
O2C1 Ce1 O11C 72.3(6) 4_554 . ?
O14C Ce1 O11C 131.4(7) . . ?
O8C1 Ce1 O11C 144.7(6) . . ?
O12C Ce1 O11C 67.9(9) . . ?
O1C1 Ce1 O11C 66.3(6) . . ?
O2T Ce1 O13C 69.1(8) . . ?
O3C1 Ce1 O13C 131.5(8) . . ?
O2C1 Ce1 O13C 125.2(8) 4_554 . ?
O14C Ce1 O13C 79.7(9) . . ?
O8C1 Ce1 O13C 66.8(8) . . ?
O12C Ce1 O13C 61.8(10) . . ?
O1C1 Ce1 O13C 142.1(8) . . ?
O11C Ce1 O13C 95.2(8) . . ?
O3P4 Ce2 O3P3 79.6(7) . . ?
O3P4 Ce2 O27C 137.1(15) . . ?
O3P3 Ce2 O27C 139.1(13) . . ?
O3P4 Ce2 O24C 81.9(8) . . ?
O3P3 Ce2 O24C 149.3(8) . . ?
O27C Ce2 O24C 68.6(12) . . ?
O3P4 Ce2 O25C 146.4(10) . . ?
O3P3 Ce2 O25C 87.3(9) . . ?
O27C Ce2 O25C 69.2(16) . . ?
O24C Ce2 O25C 94.9(10) . . ?
O3P4 Ce2 O22C 74.2(8) . . ?
O3P3 Ce2 O22C 76.0(7) . . ?
O27C Ce2 O22C 123.8(11) . . ?
O24C Ce2 O22C 75.5(8) . . ?
O25C Ce2 O22C 72.6(9) . . ?
O3P4 Ce2 O23C 129.5(8) . . ?
O3P3 Ce2 O23C 75.6(7) . . ?
O27C Ce2 O23C 66.5(12) . . ?
O24C Ce2 O23C 134.5(8) . . ?
O25C Ce2 O23C 75.3(10) . . ?
O22C Ce2 O23C 137.7(8) . . ?
O3P4 Ce2 O21C 70.4(9) . . ?
O3P3 Ce2 O21C 99.5(8) . . ?
O27C Ce2 O21C 82.8(14) . . ?
O24C Ce2 O21C 97.0(8) . . ?
O25C Ce2 O21C 142.8(10) . . ?
O22C Ce2 O21C 144.6(8) . . ?
O23C Ce2 O21C 71.3(9) . . ?
O3P4 Ce2 O26C 124.0(13) . . ?
O3P3 Ce2 O26C 148.2(11) . . ?
O24C Ce2 O26C 61.9(11) . . ?
O25C Ce2 O26C 81.7(14) . . ?
O22C Ce2 O26C 127.6(10) . . ?
O23C Ce2 O26C 72.7(11) . . ?
O21C Ce2 O26C 73.3(12) . . ?
O34C Ce3 O35C 129.8(18) . . ?
O34C Ce3 O32C 151.4(13) . . ?
O35C Ce3 O32C 73.0(17) . . ?
O34C Ce3 O31C 97.0(18) . . ?
O35C Ce3 O31C 71(2) . . ?
O32C Ce3 O31C 72.4(17) . . ?
O34C Ce3 O34C 50.7(18) . 2_654 ?
O35C Ce3 O34C 79.9(17) . 2_654 ?
O32C Ce3 O34C 140.0(13) . 2_654 ?
O31C Ce3 O34C 71.3(18) . 2_654 ?
O34C Ce3 O33C 122.4(14) . . ?
O35C Ce3 O33C 85.9(18) . . ?
O32C Ce3 O33C 69.9(14) . . ?
O31C Ce3 O33C 140.1(18) . . ?
O34C Ce3 O33C 137.2(14) 2_654 . ?
O34C Ce3 O1T 89.2(11) . . ?
O35C Ce3 O1T 140.0(15) . . ?
O32C Ce3 O1T 67.2(10) . . ?
O31C Ce3 O1T 99.0(15) . . ?
O34C Ce3 O1T 135.1(10) 2_654 . ?
O33C Ce3 O1T 77.8(11) . . ?
O34C Ce3 Ce3 59.0(10) . 2_654 ?
O35C Ce3 Ce3 86.3(15) . 2_654 ?
O32C Ce3 Ce3 148.8(9) . 2_654 ?
O31C Ce3 Ce3 123.2(14) . 2_654 ?
O34C Ce3 Ce3 53.3(9) 2_654 2_654 ?
O33C Ce3 Ce3 85.9(10) . 2_654 ?
O1T Ce3 Ce3 127.8(5) . 2_654 ?
O4P1 P1 O3P1 113.6(11) . . ?
O4P1 P1 O2P1 108.4(11) . . ?
O3P1 P1 O2P1 111.5(11) . . ?
O4P1 P1 O1P1 107.5(11) . . ?
O3P1 P1 O1P1 106.7(10) . . ?
O2P1 P1 O1P1 109.1(11) . . ?
O1P2 P2 O3P2 111.1(11) . . ?
O1P2 P2 O4P2 110.4(11) . . ?
O3P2 P2 O4P2 107.4(11) . . ?
O1P2 P2 O2P2 109.2(11) . . ?
O3P2 P2 O2P2 109.3(12) . . ?
O4P2 P2 O2P2 109.3(11) . . ?
O1P3 P3 O3P3 113.4(11) . . ?
O1P3 P3 O2P3 110.0(12) . . ?
O3P3 P3 O2P3 109.2(12) . . ?
O1P3 P3 C31 108.1(11) . . ?
O3P3 P3 C31 106.2(11) . . ?
O2P3 P3 C31 109.8(11) . . ?
O3P4 P4 O1P4 110.7(12) . . ?
O3P4 P4 O2P4 109.1(12) . . ?
O1P4 P4 O2P4 111.8(11) . . ?
O3P4 P4 C41 109.3(11) . . ?
O1P4 P4 C41 107.7(11) . . ?
O2P4 P4 C41 108.2(11) . . ?
C32 C31 C36 120.0 . . ?
C32 C31 P3 121.9(13) . . ?
C36 C31 P3 118.1(13) . . ?
C33 C32 C31 120.0 . . ?
C34 C33 C32 120.0 . . ?
C33 C34 C35 120.0 . . ?
C36 C35 C34 120.0 . . ?
C35 C36 C31 120.0 . . ?
C42 C41 C46 120.0 . . ?
C42 C41 P4 122.2(12) . . ?
C46 C41 P4 117.8(12) . . ?
C41 C42 C43 120.0 . . ?
C44 C43 C42 120.0 . . ?
C45 C44 C43 120.0 . . ?
C44 C45 C46 120.0 . . ?
C45 C46 C41 120.0 . . ?
W1 O1T Ce3 165.0(12) . . ?
W2 O2T Ce1 139.5(10) . . ?
P1 O1P1 W2 128.9(11) . . ?
P1 O1P1 W1 126.3(10) . . ?
W2 O1P1 W1 94.7(7) . . ?
P1 O2P1 W4 127.5(10) . . ?
P1 O2P1 W3 127.7(10) . . ?
W4 O2P1 W3 91.2(6) . . ?
P1 O3P1 W6 125.4(11) . . ?
P1 O3P1 W5 127.1(11) . . ?
W6 O3P1 W5 90.2(6) . . ?
P1 O4P1 W7 128.1(11) . . ?
P1 O4P1 W8 129.6(11) . . ?
W7 O4P1 W8 90.1(6) . . ?
P2 O1P2 W9 130.8(11) . . ?
P2 O1P2 W10 128.1(11) . . ?
W9 O1P2 W10 89.3(7) . . ?
P2 O2P2 W11 127.3(12) . . ?
P2 O2P2 W12 126.9(11) . . ?
W11 O2P2 W12 89.9(7) . . ?
P2 O3P2 W14 130.7(12) . . ?
P2 O3P2 W13 129.3(12) . . ?
W14 O3P2 W13 89.5(7) . . ?
P2 O4P2 W16 125.9(12) . . ?
P2 O4P2 W15 123.3(11) . . ?
W16 O4P2 W15 93.8(7) . . ?
P3 O1P3 W9 152.6(13) . . ?
P3 O2P3 W15 134.6(13) . . ?
P3 O3P3 Ce2 147.9(13) . . ?
P4 O1P4 W14 153.1(13) . . ?
P4 O2P4 W16 137.5(12) . . ?
P4 O3P4 Ce2 156.7(14) . . ?
W2 O12 W1 118.3(11) . . ?
W1 O14 W4 155.6(10) . . ?
W5 O15 W1 150.0(11) . . ?
W6 O26 W2 148.4(10) . . ?
W2 O27 W7 158.0(11) . . ?
W4 O34 W3 123.7(12) . . ?
W8 O38 W3 141.2(12) . . ?
W9 O39 W3 163.9(12) . . ?
W5 O45 W4 146.0(12) . . ?
W5 O56 W6 121.3(11) . . ?
W6 O67 W7 148.3(13) . . ?
W7 O78 W8 125.0(11) . . ?
W11 O101 W10 156.9(12) . . ?
W10 O105 W15 149.7(10) . . ?
W12 O112 W11 121.7(11) . . ?
W15 O115 W11 149.7(12) . . ?
W12 O123 W13 155.4(12) . . ?
W16 O126 W12 149.6(12) . . ?
W13 O134 W14 120.7(11) . . ?
W13 O136 W16 150.3(12) . . ?
W15 O156 W16 121.3(11) . . ?
W10 O410 W4 163.2(12) . . ?
W11 O511 W5 159.1(11) . . ?
W12 O612 W6 162.8(11) . . ?
W13 O713 W7 167.4(11) . . ?
W14 O814 W8 167.2(12) . . ?
W10 O910 W9 122.2(13) . . ?
W9 O914 W14 162.9(13) . . ?
W1 O1C1 Ce1 139.3(10) . . ?
W2 O2C1 Ce1 166.1(10) . 4_544 ?
W3 O3C1 Ce1 155.8(10) . . ?
W8 O8C1 Ce1 160.8(11) . . ?
Ce3 O34C Ce3 67.7(11) . 2_654 ?
C1N1 N1 C2N1 111(3) . . ?

_refine_diff_density_max         3.197
_refine_diff_density_min         -4.281
_refine_diff_density_rms         0.613




