# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_brad9
_database_code_depnum_ccdc_archive 'CCDC 2100215'
loop_
_audit_author_name
_audit_author_address
'Khalil A.Abboud'
;University of Florida
United States of America
;

_audit_update_record             
;
2021-07-29 deposited with the CCDC.	2021-09-29 downloaded from the CCDC.
;
# publcif _publ_body_element loop end

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C88 H112 O32 P4 Ce6, 2(C5H5N), 2(H2O)'
_chemical_formula_sum            'C102 H126 Ce6 N2 O34 P4'
_chemical_formula_weight         2888.64

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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           87
_space_group_name_H-M_alt        'I 4/m'
_space_group_name_Hall           '-I 4'

_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'
'-y, x, z'
'y, -x, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'

_cell_length_a                   15.4524(7)
_cell_length_b                   15.4524(7)
_cell_length_c                   25.1756(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6011.3(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    233(2)
_cell_measurement_reflns_used    10406
_cell_measurement_theta_min      2.0
_cell_measurement_theta_max      28.0

_exptl_crystal_description       triangular
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_F_000             2864
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.267
_exptl_crystal_size_mid          0.084
_exptl_crystal_size_min          0.045
_exptl_absorpt_coefficient_mu    2.350
_shelx_estimated_absorpt_T_min   0.573
_shelx_estimated_absorpt_T_max   0.902
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.7402
_exptl_absorpt_correction_T_max  0.9294
_exptl_absorpt_process_details   
'based on measured indexed crystal faces, Bruker SHELXTL2014 (Sheldrick, 2014)'

_diffrn_ambient_temperature      233(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II DUO'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43619
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_av_R_equivalents  0.0896
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.546
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3553
_reflns_number_gt                2624
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       'Bruker APEX2 (Bruker, 2014)'
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2014)'
_computing_data_reduction        'Bruker Apex2 SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXL2014/7, Sheldrick G. M. 2014'
_computing_structure_refinement  'SHELXL2014/7, Sheldrick G. M. 2014'
_computing_molecular_graphics    'XP in SHELXTL-plus, Bruker 2014'
_computing_publication_material  'SHELXL2014/7, Sheldrick, G. M. 2014'
_refine_special_details          
; 
All H atoms were positioned geometrically ( C---H = 0.93/1.00 Å) and 
allowed to ride with Uiso(H)= 1.2/1.5Ueq(C). 
Methyl ones were allowed to rotate around the corresponding C---C. 

The crystals showed sign of deterioration at 100K thus the data crystal was
 maintained at 233K for the duration of data collection.  The asymmetric unit
 consists of 1/8 of the Ce6 cluster and υ000188 of each of a pyridine and water
 solvent molecules. Thus the ratio is Ce6 cluster, two pyridine and two water
 molecules.  The Ce6 cluster is located on a 4/m symmetry and thus only 1/8 of
 exists in the asymmetric unit.  All of the solvent molecules were disordered
 and could not be modeled properly, thus program SQUEEZE, a part of the PLATON
 package of crystallographic software, was used to calculate the solvent
 disorder area and remove its contribution to the overall intensity data.  All
 carboxylate ligands as well as the phenyl rings of P atoms are disordered and
 were refined riding on their parent atoms.  

;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0720P)²+25.1918P] where P=(Fo²+2Fc²)/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         3553
_refine_ls_number_parameters     127
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_gt           0.0456
_refine_ls_wR_factor_ref         0.1373
_refine_ls_wR_factor_gt          0.1235
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_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_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
Ce1 Ce 0.5000 0.5000 0.39535(2) 0.03663(17) Uani 1 4 d S T P . .
Ce2 Ce 0.49995(3) 0.32063(3) 0.5000 0.04287(16) Uani 1 2 d S T P . .
P1 P 0.27110(17) 0.27119(17) 0.5000 0.0626(7) Uani 1 2 d DS T P . .
O1 O 0.5854(3) 0.4146(3) 0.4482(2) 0.086(2) Uani 1 1 d . . . . .
O2 O 0.3655(4) 0.2488(4) 0.5000 0.0614(16) Uani 1 2 d S T P B .
O3 O 0.2484(4) 0.3653(4) 0.5000 0.0601(16) Uani 1 2 d S T P B .
O4 O 0.3595(19) 0.4996(19) 0.3512(12) 0.087(9) Uani 0.5 1 d . . P A 1
O5 O 0.262(2) 0.508(3) 0.4098(15) 0.048(6) Uani 0.5 1 d . . P A 1
C11 C 0.2854(12) 0.5108(12) 0.3642(8) 0.048(5) Uiso 0.5 1 d . . P A 1
C12 C 0.1304(13) 0.5314(14) 0.3348(9) 0.105(6) Uiso 0.5 1 d . . P A 1
H12A H 0.1126 0.4744 0.3468 0.157 Uiso 0.5 1 calc R U P A 1
H12B H 0.1234 0.5726 0.3636 0.157 Uiso 0.5 1 calc R U P A 1
H12C H 0.0948 0.5489 0.3049 0.157 Uiso 0.5 1 calc R U P A 1
C13 C 0.2211(9) 0.5287(10) 0.3186(6) 0.063(3) Uiso 0.5 1 d . . P A 1
C14 C 0.2362(18) 0.6180(17) 0.3022(11) 0.149(10) Uiso 0.5 1 d . . P A 1
H14A H 0.2955 0.6243 0.2903 0.223 Uiso 0.5 1 calc R U P A 1
H14B H 0.1972 0.6327 0.2734 0.223 Uiso 0.5 1 calc R U P A 1
H14C H 0.2258 0.6564 0.3320 0.223 Uiso 0.5 1 calc R U P A 1
C15 C 0.2419(18) 0.4739(19) 0.2674(11) 0.131(9) Uiso 0.5 1 d . . P A 1
H15A H 0.2333 0.4129 0.2750 0.196 Uiso 0.5 1 calc R U P A 1
H15B H 0.2036 0.4913 0.2388 0.196 Uiso 0.5 1 calc R U P A 1
H15C H 0.3015 0.4836 0.2569 0.196 Uiso 0.5 1 calc R U P A 1
O4' O 0.3658(10) 0.4999(12) 0.3491(10) 0.039(4) Uani 0.5 1 d . . P A 2
O5' O 0.254(3) 0.492(3) 0.4096(17) 0.060(9) Uani 0.5 1 d . . P A 2
C11' C 0.2844(12) 0.4894(12) 0.3642(7) 0.048(5) Uiso 0.5 1 d . . P A 2
C12' C 0.1313(14) 0.4691(15) 0.3346(9) 0.110(6) Uiso 0.5 1 d . . P A 2
H12D H 0.1137 0.5263 0.3464 0.165 Uiso 0.5 1 calc R U P A 2
H12E H 0.0954 0.4514 0.3049 0.165 Uiso 0.5 1 calc R U P A 2
H12F H 0.1247 0.4282 0.3635 0.165 Uiso 0.5 1 calc R U P A 2
C13' C 0.2215(9) 0.4715(10) 0.3179(6) 0.066(3) Uiso 0.5 1 d . . P A 2
C14' C 0.2357(19) 0.3819(18) 0.3019(12) 0.159(10) Uiso 0.5 1 d . . P A 2
H14D H 0.2949 0.3751 0.2898 0.238 Uiso 0.5 1 calc R U P A 2
H14E H 0.2255 0.3440 0.3320 0.238 Uiso 0.5 1 calc R U P A 2
H14F H 0.1962 0.3671 0.2734 0.238 Uiso 0.5 1 calc R U P A 2
C15' C 0.2405(17) 0.5253(18) 0.2679(10) 0.122(8) Uiso 0.5 1 d . . P A 2
H15D H 0.3019 0.5229 0.2601 0.183 Uiso 0.5 1 calc R U P A 2
H15E H 0.2082 0.5019 0.2381 0.183 Uiso 0.5 1 calc R U P A 2
H15F H 0.2234 0.5849 0.2739 0.183 Uiso 0.5 1 calc R U P A 2
C1 C 0.2223(10) 0.2232(11) 0.4419(5) 0.125(3) Uiso 0.5 1 d DG . P B 1
C2 C 0.2256(10) 0.1345(10) 0.4330(5) 0.125(3) Uiso 0.5 1 d G . P B 1
H2A H 0.2532 0.0982 0.4577 0.150 Uiso 0.5 1 calc R U P B 1
C3 C 0.1881(11) 0.0995(7) 0.3877(6) 0.125(3) Uiso 0.5 1 d G . P B 1
H3A H 0.1904 0.0395 0.3817 0.150 Uiso 0.5 1 calc R U P B 1
C4 C 0.1473(10) 0.1532(10) 0.3512(4) 0.125(3) Uiso 0.5 1 d G . P B 1
H4A H 0.1219 0.1295 0.3205 0.150 Uiso 0.5 1 calc R U P B 1
C5 C 0.1439(10) 0.2419(10) 0.3600(5) 0.125(3) Uiso 0.5 1 d G . P B 1
H5A H 0.1163 0.2782 0.3353 0.150 Uiso 0.5 1 calc R U P B 1
C6 C 0.1814(11) 0.2769(7) 0.4054(6) 0.125(3) Uiso 0.5 1 d G . P B 1
H6A H 0.1792 0.3369 0.4114 0.150 Uiso 0.5 1 calc R U P B 1
C1' C 0.2227(11) 0.2221(10) 0.4421(5) 0.125(3) Uiso 0.5 1 d DG . P B 2
C2' C 0.2768(7) 0.1819(11) 0.4056(6) 0.125(3) Uiso 0.5 1 d G . P B 2
H2'A H 0.3368 0.1798 0.4116 0.151 Uiso 0.5 1 calc R U P B 2
C3' C 0.2422(10) 0.1447(10) 0.3600(5) 0.125(3) Uiso 0.5 1 d G . P B 2
H3'A H 0.2788 0.1175 0.3353 0.151 Uiso 0.5 1 calc R U P B 2
C4' C 0.1535(10) 0.1476(10) 0.3510(4) 0.125(3) Uiso 0.5 1 d G . P B 2
H4'A H 0.1301 0.1225 0.3202 0.151 Uiso 0.5 1 calc R U P B 2
C5' C 0.0994(7) 0.1878(11) 0.3876(6) 0.125(3) Uiso 0.5 1 d G . P B 2
H5'A H 0.0394 0.1899 0.3815 0.151 Uiso 0.5 1 calc R U P B 2
C6' C 0.134(1) 0.225(1) 0.4331(5) 0.125(3) Uiso 0.5 1 d G . P B 2
H6'A H 0.0974 0.2522 0.4578 0.151 Uiso 0.5 1 calc R U P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ce1 O1 2.292(5) 3_655 ?
Ce1 O1 2.292(5) . ?
Ce1 O1 2.292(5) 4_565 ?
Ce1 O1 2.292(5) 2_665 ?
Ce1 O4' 2.378(18) 3_655 ?
Ce1 O4' 2.378(18) 4_565 ?
Ce1 O4' 2.378(18) 2_665 ?
Ce1 O4' 2.378(18) . ?
Ce1 O4 2.44(3) 3_655 ?
Ce1 O4 2.44(3) 4_565 ?
Ce1 O4 2.44(3) 2_665 ?
Ce1 O4 2.44(3) . ?
Ce2 O2 2.355(6) . ?
Ce2 O1 2.356(4) 11_566 ?
Ce2 O1 2.356(4) 4_565 ?
Ce2 O1 2.357(4) 10_556 ?
Ce2 O1 2.357(4) . ?
Ce2 O3 2.362(6) 3_655 ?
Ce2 O5 2.45(4) 3_655 ?
Ce2 O5 2.45(4) 12_656 ?
Ce2 O5' 2.50(5) 3_655 ?
Ce2 O5' 2.50(5) 12_656 ?
Ce2 Ce1 3.8241(5) 9_666 ?
P1 O3 1.496(7) . ?
P1 O2 1.500(7) . ?
P1 C1 1.805(7) 10_556 ?
P1 C1 1.805(7) . ?
P1 C1' 1.806(7) . ?
P1 C1' 1.806(7) 10_556 ?
O1 Ce2 2.356(4) 3_655 ?
O3 Ce2 2.362(6) 11_566 ?
O4 C11 1.20(3) . ?
O5 C11 1.21(4) . ?
O5 Ce2 2.45(4) 11_566 ?
C11 C13 1.54(2) . ?
C12 C13 1.46(2) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 H12C 0.9700 . ?
C13 C14 1.46(3) . ?
C13 C15 1.57(3) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 H14C 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 H15C 0.9700 . ?
O4' C11' 1.32(3) . ?
O5' C11' 1.24(4) . ?
O5' Ce2 2.50(5) 11_566 ?
C11' C13' 1.54(2) . ?
C12' C13' 1.46(2) . ?
C12' H12D 0.9700 . ?
C12' H12E 0.9700 . ?
C12' H12F 0.9700 . ?
C13' C14' 1.46(3) . ?
C13' C15' 1.54(3) . ?
C14' H14D 0.9700 . ?
C14' H14E 0.9700 . ?
C14' H14F 0.9700 . ?
C15' H15D 0.9700 . ?
C15' H15E 0.9700 . ?
C15' H15F 0.9700 . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C2 C3 1.3900 . ?
C2 H2A 0.9400 . ?
C3 C4 1.3900 . ?
C3 H3A 0.9400 . ?
C4 C5 1.3900 . ?
C4 H4A 0.9400 . ?
C5 C6 1.3900 . ?
C5 H5A 0.9400 . ?
C6 H6A 0.9400 . ?
C1' C2' 1.3900 . ?
C1' C6' 1.3900 . ?
C2' C3' 1.3900 . ?
C2' H2'A 0.9400 . ?
C3' C4' 1.3900 . ?
C3' H3'A 0.9400 . ?
C4' C5' 1.3900 . ?
C4' H4'A 0.9400 . ?
C5' C6' 1.3900 . ?
C5' H5'A 0.9400 . ?
C6' H6'A 0.9400 . ?

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 Ce1 O1 70.33(16) 3_655 . ?
O1 Ce1 O1 109.1(3) 3_655 4_565 ?
O1 Ce1 O1 70.33(16) . 4_565 ?
O1 Ce1 O1 70.33(16) 3_655 2_665 ?
O1 Ce1 O1 109.1(3) . 2_665 ?
O1 Ce1 O1 70.33(16) 4_565 2_665 ?
O1 Ce1 O4' 141.8(4) 3_655 3_655 ?
O1 Ce1 O4' 77.4(5) . 3_655 ?
O1 Ce1 O4' 77.4(6) 4_565 3_655 ?
O1 Ce1 O4' 141.9(5) 2_665 3_655 ?
O1 Ce1 O4' 77.4(6) 3_655 4_565 ?
O1 Ce1 O4' 141.9(5) . 4_565 ?
O1 Ce1 O4' 141.8(4) 4_565 4_565 ?
O1 Ce1 O4' 77.4(5) 2_665 4_565 ?
O4' Ce1 O4' 121.4(11) 3_655 4_565 ?
O1 Ce1 O4' 77.4(5) 3_655 2_665 ?
O1 Ce1 O4' 77.4(6) . 2_665 ?
O1 Ce1 O4' 141.9(5) 4_565 2_665 ?
O1 Ce1 O4' 141.8(5) 2_665 2_665 ?
O4' Ce1 O4' 76.1(5) 3_655 2_665 ?
O4' Ce1 O4' 76.1(5) 4_565 2_665 ?
O1 Ce1 O4' 141.9(5) 3_655 . ?
O1 Ce1 O4' 141.8(5) . . ?
O1 Ce1 O4' 77.4(5) 4_565 . ?
O1 Ce1 O4' 77.4(6) 2_665 . ?
O4' Ce1 O4' 76.1(5) 3_655 . ?
O4' Ce1 O4' 76.1(5) 4_565 . ?
O4' Ce1 O4' 121.4(11) 2_665 . ?
O1 Ce1 O4 140.9(7) 3_655 3_655 ?
O1 Ce1 O4 75.6(7) . 3_655 ?
O1 Ce1 O4 75.7(8) 4_565 3_655 ?
O1 Ce1 O4 141.1(7) 2_665 3_655 ?
O1 Ce1 O4 75.7(8) 3_655 4_565 ?
O1 Ce1 O4 141.1(7) . 4_565 ?
O1 Ce1 O4 140.9(7) 4_565 4_565 ?
O1 Ce1 O4 75.6(7) 2_665 4_565 ?
O4 Ce1 O4 125.7(15) 3_655 4_565 ?
O1 Ce1 O4 75.6(7) 3_655 2_665 ?
O1 Ce1 O4 75.7(8) . 2_665 ?
O1 Ce1 O4 141.1(7) 4_565 2_665 ?
O1 Ce1 O4 140.9(7) 2_665 2_665 ?
O4 Ce1 O4 78.0(6) 3_655 2_665 ?
O4 Ce1 O4 78.0(6) 4_565 2_665 ?
O1 Ce1 O4 141.1(7) 3_655 . ?
O1 Ce1 O4 140.9(7) . . ?
O1 Ce1 O4 75.6(7) 4_565 . ?
O1 Ce1 O4 75.7(7) 2_665 . ?
O4 Ce1 O4 78.0(6) 3_655 . ?
O4 Ce1 O4 78.0(6) 4_565 . ?
O4 Ce1 O4 125.7(15) 2_665 . ?
O2 Ce2 O1 78.27(19) . 11_566 ?
O2 Ce2 O1 78.27(19) . 4_565 ?
O1 Ce2 O1 67.3(2) 11_566 4_565 ?
O2 Ce2 O1 141.68(12) . 10_556 ?
O1 Ce2 O1 68.1(2) 11_566 10_556 ?
O1 Ce2 O1 103.9(3) 4_565 10_556 ?
O2 Ce2 O1 141.68(12) . . ?
O1 Ce2 O1 103.9(3) 11_566 . ?
O1 Ce2 O1 68.1(2) 4_565 . ?
O1 Ce2 O1 67.2(2) 10_556 . ?
O2 Ce2 O3 123.7(2) . 3_655 ?
O1 Ce2 O3 141.69(12) 11_566 3_655 ?
O1 Ce2 O3 141.69(12) 4_565 3_655 ?
O1 Ce2 O3 78.31(19) 10_556 3_655 ?
O1 Ce2 O3 78.31(19) . 3_655 ?
O2 Ce2 O5 77.4(8) . 3_655 ?
O1 Ce2 O5 135.7(11) 11_566 3_655 ?
O1 Ce2 O5 71.9(10) 4_565 3_655 ?
O1 Ce2 O5 140.4(8) 10_556 3_655 ?
O1 Ce2 O5 75.2(6) . 3_655 ?
O3 Ce2 O5 82.4(11) 3_655 3_655 ?
O2 Ce2 O5 77.4(8) . 12_656 ?
O1 Ce2 O5 71.9(10) 11_566 12_656 ?
O1 Ce2 O5 135.7(11) 4_565 12_656 ?
O1 Ce2 O5 75.2(6) 10_556 12_656 ?
O1 Ce2 O5 140.4(8) . 12_656 ?
O3 Ce2 O5 82.4(11) 3_655 12_656 ?
O5 Ce2 O5 135.8(13) 3_655 12_656 ?
O2 Ce2 O5' 81.4(10) . 3_655 ?
O1 Ce2 O5' 141.9(11) 11_566 3_655 ?
O1 Ce2 O5' 77.2(10) 4_565 3_655 ?
O1 Ce2 O5' 136.8(9) 10_556 3_655 ?
O1 Ce2 O5' 73.8(9) . 3_655 ?
O3 Ce2 O5' 76.1(11) 3_655 3_655 ?
O2 Ce2 O5' 81.4(10) . 12_656 ?
O1 Ce2 O5' 77.2(10) 11_566 12_656 ?
O1 Ce2 O5' 141.9(11) 4_565 12_656 ?
O1 Ce2 O5' 73.8(9) 10_556 12_656 ?
O1 Ce2 O5' 136.8(9) . 12_656 ?
O3 Ce2 O5' 76.1(11) 3_655 12_656 ?
O5' Ce2 O5' 130.9(18) 3_655 12_656 ?
O2 Ce2 Ce1 109.99(11) . 9_666 ?
O1 Ce2 Ce1 34.10(12) 11_566 9_666 ?
O1 Ce2 Ce1 86.28(15) 4_565 9_666 ?
O1 Ce2 Ce1 34.10(12) 10_556 9_666 ?
O1 Ce2 Ce1 86.27(15) . 9_666 ?
O3 Ce2 Ce1 110.02(10) 3_655 9_666 ?
O5 Ce2 Ce1 155.3(8) 3_655 9_666 ?
O5 Ce2 Ce1 68.4(7) 12_656 9_666 ?
O5' Ce2 Ce1 157.8(9) 3_655 9_666 ?
O5' Ce2 Ce1 70.9(9) 12_656 9_666 ?
O2 Ce2 Ce1 109.99(11) . . ?
O1 Ce2 Ce1 86.28(15) 11_566 . ?
O1 Ce2 Ce1 34.10(12) 4_565 . ?
O1 Ce2 Ce1 86.27(15) 10_556 . ?
O1 Ce2 Ce1 34.10(12) . . ?
O3 Ce2 Ce1 110.02(10) 3_655 . ?
O5 Ce2 Ce1 68.4(7) 3_655 . ?
O5 Ce2 Ce1 155.3(8) 12_656 . ?
O5' Ce2 Ce1 70.9(9) 3_655 . ?
O5' Ce2 Ce1 157.8(9) 12_656 . ?
Ce1 Ce2 Ce1 87.098(16) 9_666 . ?
O3 P1 O2 116.9(3) . . ?
O3 P1 C1 107.5(6) . 10_556 ?
O2 P1 C1 108.2(5) . 10_556 ?
O3 P1 C1 107.5(6) . . ?
O2 P1 C1 108.2(5) . . ?
C1 P1 C1 108.3(11) 10_556 . ?
O3 P1 C1' 108.2(5) . . ?
O2 P1 C1' 107.8(6) . . ?
O3 P1 C1' 108.2(5) . 10_556 ?
O2 P1 C1' 107.8(6) . 10_556 ?
C1' P1 C1' 107.6(11) . 10_556 ?
Ce1 O1 Ce2 110.7(2) . 3_655 ?
Ce1 O1 Ce2 110.7(2) . . ?
Ce2 O1 Ce2 112.5(2) 3_655 . ?
P1 O2 Ce2 138.5(4) . . ?
P1 O3 Ce2 138.2(4) . 11_566 ?
C11 O4 Ce1 136(2) . . ?
C11 O5 Ce2 140(3) . 11_566 ?
O4 C11 O5 123(3) . . ?
O4 C11 C13 116(2) . . ?
O5 C11 C13 121(2) . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C13 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C12 101.9(17) . . ?
C14 C13 C11 106.1(16) . . ?
C12 C13 C11 114.4(15) . . ?
C14 C13 C15 104.2(18) . . ?
C12 C13 C15 116.1(16) . . ?
C11 C13 C15 112.4(15) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C11' O4' Ce1 133.5(17) . . ?
C11' O5' Ce2 133(3) . 11_566 ?
O5' C11' O4' 129(3) . . ?
O5' C11' C13' 118(3) . . ?
O4' C11' C13' 113.9(17) . . ?
C13' C12' H12D 109.5 . . ?
C13' C12' H12E 109.5 . . ?
H12D C12' H12E 109.5 . . ?
C13' C12' H12F 109.5 . . ?
H12D C12' H12F 109.5 . . ?
H12E C12' H12F 109.5 . . ?
C12' C13' C14' 101.5(17) . . ?
C12' C13' C15' 115.6(17) . . ?
C14' C13' C15' 104.9(18) . . ?
C12' C13' C11' 113.0(16) . . ?
C14' C13' C11' 106.4(17) . . ?
C15' C13' C11' 113.7(16) . . ?
C13' C14' H14D 109.5 . . ?
C13' C14' H14E 109.5 . . ?
H14D C14' H14E 109.5 . . ?
C13' C14' H14F 109.5 . . ?
H14D C14' H14F 109.5 . . ?
H14E C14' H14F 109.5 . . ?
C13' C15' H15D 109.5 . . ?
C13' C15' H15E 109.5 . . ?
H15D C15' H15E 109.5 . . ?
C13' C15' H15F 109.5 . . ?
H15D C15' H15F 109.5 . . ?
H15E C15' H15F 109.5 . . ?
C2 C1 C6 120.0 . . ?
C2 C1 P1 121.3(10) . . ?
C6 C1 P1 118.7(10) . . ?
C1 C2 C3 120.0 . . ?
C1 C2 H2A 120.0 . . ?
C3 C2 H2A 120.0 . . ?
C2 C3 C4 120.0 . . ?
C2 C3 H3A 120.0 . . ?
C4 C3 H3A 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4A 120.0 . . ?
C3 C4 H4A 120.0 . . ?
C4 C5 C6 120.0 . . ?
C4 C5 H5A 120.0 . . ?
C6 C5 H5A 120.0 . . ?
C5 C6 C1 120.0 . . ?
C5 C6 H6A 120.0 . . ?
C1 C6 H6A 120.0 . . ?
C2' C1' C6' 120.0 . . ?
C2' C1' P1 118.2(10) . . ?
C6' C1' P1 121.7(10) . . ?
C3' C2' C1' 120.0 . . ?
C3' C2' H2'A 120.0 . . ?
C1' C2' H2'A 120.0 . . ?
C4' C3' C2' 120.0 . . ?
C4' C3' H3'A 120.0 . . ?
C2' C3' H3'A 120.0 . . ?
C3' C4' C5' 120.0 . . ?
C3' C4' H4'A 120.0 . . ?
C5' C4' H4'A 120.0 . . ?
C4' C5' C6' 120.0 . . ?
C4' C5' H5'A 120.0 . . ?
C6' C5' H5'A 120.0 . . ?
C5' C6' C1' 120.0 . . ?
C5' C6' H6'A 120.0 . . ?
C1' C6' H6'A 120.0 . . ?

_refine_diff_density_max         1.764
_refine_diff_density_min         -1.287
_refine_diff_density_rms         0.131

# SQUEEZE RESULTS
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.500 191 48 ' '
2 0.000 0.500 0.500 143 33 ' '
3 0.000 0.500 0.000 143 33 ' '
4 0.500 0.000 0.500 143 33 ' '
5 0.500 0.500 0.000 191 48 ' '
6 0.500 0.000 0.000 143 33 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?




####################################################################### 
# 
# 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_brad10
_database_code_depnum_ccdc_archive 'CCDC 2100216'
loop_
_audit_author_name
_audit_author_address
'Khalil A.Abboud'
;University of Florida
United States of America
;
# end Validation Reply Form


_audit_update_record             
;
2021-07-29 deposited with the CCDC.	2021-09-29 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT220_brad10              
;
PROBLEM: NonSolvent Resd 1 O Ueq(max)/Ueq(min) Range 7.0 Ratio
RESPONSE: QUEEZE was applied to remove the intensity contributions of the
 solvents.
;
_vrf_PLAT934_brad10              
;
PROBLEM: Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers .. 2 Check
RESPONSE: Scaling was applied to get the best data ready for refinement.
;
_vrf_PLAT987_brad10              
;
PROBLEM: The Flack x is >> 0 - Do a BASF/TWIN Refinement Please Check
RESPONSE: Twin refinement was already applied.
;
# publcif _publ_body_element loop end

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C72 H60 N12 O80 P12 Ce10, 12(C2 H6 O)'
_chemical_formula_sum            'C96 H132 Ce10 N12 O92 P12'
_chemical_formula_weight         4698.97

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'
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'

_space_group_crystal_system      cubic
_space_group_IT_number           215
_space_group_name_H-M_alt        'P -4 3 m'
_space_group_name_Hall           'P -4 2 3'

_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, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, z'
'-y, -x, z'
'y, -x, -z'
'-y, x, -z'
'x, z, y'
'-x, z, -y'
'-x, -z, y'
'x, -z, -y'
'z, y, x'
'z, -y, -x'
'-z, y, -x'
'-z, -y, x'

_cell_length_a                   15.9001(4)
_cell_length_b                   15.9001(4)
_cell_length_c                   15.9001(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4019.8(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    233(2)
_cell_measurement_reflns_used    9987
_cell_measurement_theta_min      2.0
_cell_measurement_theta_max      28.0

_exptl_crystal_description       cube
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.941
_exptl_crystal_F_000             2288
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.134
_exptl_crystal_size_mid          0.073
_exptl_crystal_size_min          0.042
_exptl_absorpt_coefficient_mu    2.993
_shelx_estimated_absorpt_T_min   0.690
_shelx_estimated_absorpt_T_max   0.885
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.7737
_exptl_absorpt_correction_T_max  0.9290
_exptl_absorpt_process_details   
'based on measured indexed crystal faces, Bruker SHELXTL2014 (Sheldrick, 2014)'

_diffrn_ambient_temperature      233(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II DUO'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            54054
_diffrn_reflns_av_unetI/netI     0.0167
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.281
_diffrn_reflns_theta_max         27.471
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             1794
_reflns_number_gt                1604
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.812
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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. 
;

_computing_data_collection       'Bruker APEX2 (Bruker, 2014)'
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2014)'
_computing_data_reduction        'Bruker Apex2 SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXL2014/7, Sheldrick G. M. 2014'
_computing_structure_refinement  'SHELXL2014/7, Sheldrick G. M. 2014'
_computing_molecular_graphics    'XP in SHELXTL-plus, Bruker 2014'
_computing_publication_material  'SHELXL2014/7, Sheldrick, G. M. 2014'
_refine_special_details          
; 
Refined as a 2-component perfect inversion twin. 
All H atoms were positioned geometrically ( C---H = 0.93/1.00 Å) and 
allowed to ride with Uiso(H)= 1.2/1.5Ueq(C). 
Methyl ones were allowed to rotate around the corresponding C---C. 

The crystals showed sign of deterioration at 100K, thus the data crystal was
 maintained at 233K for the duration of data collection.  The Ce10 clusters are
 located on -43m centers thus only 1/24 of it is located in the asymmetric unit.
  In addition to the cluster there are twelve ethanol solvent molecules in the
 unit cell (best estimate).  The solvent molecules were disordered and could not
 be modeled properly, thus program SQUEEZE, a part of the PLATON package of
 crystallographic software, was used to calculate the solvent disorder area and
 remove its contribution to the overall intensity data.  All of the phenyl rings
 are disordered and refined in two positions with their site occupation factors
 fixed at 50% due to symmetry.  Similarly, the nitrate ligands are also
 disordered and were refined with 50% site occupation factors due symmetry.  The
 data turned out to be a perfect/merohedral twin and was refined as such. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0635P)²+11.9174P] where P=(Fo²+2Fc²)/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_abs_structure_details 
; 
 Refined as a perfect inversion twin. 
;
_refine_ls_abs_structure_Flack   0.5
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1794
_refine_ls_number_parameters     63
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0360
_refine_ls_wR_factor_ref         0.1124
_refine_ls_wR_factor_gt          0.1038
_refine_ls_goodness_of_fit_ref   1.166
_refine_ls_restrained_S_all      1.165
_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_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
Ce1 Ce 0.5000 0.5000 0.66867(4) 0.0178(2) Uani 1 4 d S T P . .
Ce2 Ce 0.74646(4) 0.74646(4) 0.74646(4) 0.0330(3) Uani 1 6 d S T P . .
O1 O 0.4076(6) 0.5924(6) 0.5924(6) 0.023(3) Uani 1 6 d S T P . .
O2 O 0.4306(6) 0.4306(6) 0.5694(6) 0.027(3) Uani 1 6 d S T P . .
O3 O 0.5024(7) 0.6297(3) 0.7414(3) 0.0455(16) Uani 1 1 d . . . . .
O4 O 0.6102(7) 0.7436(5) 0.7436(5) 0.066(4) Uani 1 2 d S T P A .
P1 P 0.5209(2) 0.72014(13) 0.72014(13) 0.0278(7) Uani 1 2 d S T P . .
C1 C 0.4563(7) 0.7977(7) 0.7721(7) 0.026(4) Uiso 0.5 1 d G . P A -1
C2 C 0.4855(7) 0.8447(10) 0.8397(9) 0.060(4) Uiso 0.5 1 d G . P A -1
H2A H 0.5380 0.8323 0.8639 0.072 Uiso 0.5 1 calc R U P A -1
C3 C 0.4371(11) 0.9102(10) 0.8716(10) 0.063(7) Uiso 0.5 1 d G . P A -1
H3A H 0.4568 0.9420 0.9173 0.076 Uiso 0.5 1 calc R U P A -1
C4 C 0.3594(11) 0.9285(10) 0.8358(13) 0.096(11) Uiso 0.5 1 d G . P A -1
H4A H 0.3267 0.9728 0.8574 0.115 Uiso 0.5 1 calc R U P A -1
C5 C 0.3302(9) 0.8814(12) 0.7682(13) 0.091(10) Uiso 0.5 1 d G . P A -1
H5A H 0.2777 0.8939 0.7440 0.110 Uiso 0.5 1 calc R U P A -1
C6 C 0.3786(9) 0.816(1) 0.7363(9) 0.054(6) Uiso 0.5 1 d G . P A -1
H6A H 0.3589 0.7842 0.6906 0.065 Uiso 0.5 1 calc R U P A -1
N1 N 0.9121(18) 0.7013(14) 0.8012(11) 0.080(7) Uiso 0.5 1 d D . P B -2
O5 O 0.8613(15) 0.7273(10) 0.8524(15) 0.080(5) Uiso 0.5 1 d D . P B -2
O6 O 0.8946(11) 0.694(1) 0.7267(10) 0.066(5) Uiso 0.5 1 d D . P B -2
O7 O 0.9838(19) 0.684(2) 0.822(2) 0.161(13) Uiso 0.5 1 d D . P B -2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ce1 O2 2.220(3) . ?
Ce1 O2 2.220(3) 2_665 ?
Ce1 O3 2.365(5) . ?
Ce1 O3 2.365(5) 13 ?
Ce1 O3 2.365(5) 14_665 ?
Ce1 O3 2.365(5) 2_665 ?
Ce1 O1 2.405(7) 2_665 ?
Ce1 O1 2.405(7) . ?
Ce1 Ce1 3.7927(10) 7_665 ?
Ce1 Ce1 3.7927(10) 11_566 ?
Ce1 Ce1 3.7927(10) 9 ?
Ce1 Ce1 3.7927(10) 5 ?
Ce2 O4 2.167(11) 5 ?
Ce2 O4 2.167(11) 9 ?
Ce2 O4 2.167(11) . ?
Ce2 O5 2.503(16) . ?
Ce2 O6 2.519(17) . ?
Ce2 N1 2.86(3) . ?
O1 Ce1 2.406(7) 7_665 ?
O1 Ce1 2.406(7) 9 ?
O2 Ce1 2.220(3) 11_566 ?
O2 Ce1 2.220(3) 7_665 ?
O3 P1 1.506(6) . ?
O4 P1 1.516(12) . ?
P1 O3 1.506(6) 17 ?
P1 C1 1.805(11) . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C2 C3 1.3900 . ?
C2 H2A 0.9400 . ?
C3 C4 1.3900 . ?
C3 H3A 0.9400 . ?
C4 C5 1.3900 . ?
C4 H4A 0.9400 . ?
C5 C6 1.3900 . ?
C5 H5A 0.9400 . ?
C6 H6A 0.9400 . ?
N1 O7 1.218(7) . ?
N1 O5 1.219(7) . ?
N1 O6 1.222(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
O2 Ce1 O2 89.4(8) . 2_665 ?
O2 Ce1 O3 142.1(2) . . ?
O2 Ce1 O3 84.6(4) 2_665 . ?
O2 Ce1 O3 142.1(2) . 13 ?
O2 Ce1 O3 84.6(4) 2_665 13 ?
O3 Ce1 O3 74.5(5) . 13 ?
O2 Ce1 O3 84.6(4) . 14_665 ?
O2 Ce1 O3 142.1(2) 2_665 14_665 ?
O3 Ce1 O3 77.8(5) . 14_665 ?
O3 Ce1 O3 121.5(3) 13 14_665 ?
O2 Ce1 O3 84.6(4) . 2_665 ?
O2 Ce1 O3 142.1(2) 2_665 2_665 ?
O3 Ce1 O3 121.5(3) . 2_665 ?
O3 Ce1 O3 77.8(5) 13 2_665 ?
O3 Ce1 O3 74.5(5) 14_665 2_665 ?
O2 Ce1 O1 69.0(3) . 2_665 ?
O2 Ce1 O1 69.0(3) 2_665 2_665 ?
O3 Ce1 O1 140.3(3) . 2_665 ?
O3 Ce1 O1 74.0(3) 13 2_665 ?
O3 Ce1 O1 140.3(3) 14_665 2_665 ?
O3 Ce1 O1 74.0(3) 2_665 2_665 ?
O2 Ce1 O1 69.0(3) . . ?
O2 Ce1 O1 69.0(3) 2_665 . ?
O3 Ce1 O1 74.0(3) . . ?
O3 Ce1 O1 140.3(3) 13 . ?
O3 Ce1 O1 74.0(3) 14_665 . ?
O3 Ce1 O1 140.3(3) 2_665 . ?
O1 Ce1 O1 119.4(7) 2_665 . ?
O2 Ce1 Ce1 31.32(11) . 7_665 ?
O2 Ce1 Ce1 81.3(4) 2_665 7_665 ?
O3 Ce1 Ce1 110.9(2) . 7_665 ?
O3 Ce1 Ce1 164.25(14) 13 7_665 ?
O3 Ce1 Ce1 74.28(13) 14_665 7_665 ?
O3 Ce1 Ce1 109.5(2) 2_665 7_665 ?
O1 Ce1 Ce1 94.3(3) 2_665 7_665 ?
O1 Ce1 Ce1 38.0(2) . 7_665 ?
O2 Ce1 Ce1 31.32(12) . 11_566 ?
O2 Ce1 Ce1 81.3(4) 2_665 11_566 ?
O3 Ce1 Ce1 164.25(14) . 11_566 ?
O3 Ce1 Ce1 110.9(2) 13 11_566 ?
O3 Ce1 Ce1 109.5(2) 14_665 11_566 ?
O3 Ce1 Ce1 74.28(13) 2_665 11_566 ?
O1 Ce1 Ce1 38.0(2) 2_665 11_566 ?
O1 Ce1 Ce1 94.3(3) . 11_566 ?
Ce1 Ce1 Ce1 60.0 7_665 11_566 ?
O2 Ce1 Ce1 81.3(4) . 9 ?
O2 Ce1 Ce1 31.32(12) 2_665 9 ?
O3 Ce1 Ce1 74.27(13) . 9 ?
O3 Ce1 Ce1 109.5(2) 13 9 ?
O3 Ce1 Ce1 110.9(2) 14_665 9 ?
O3 Ce1 Ce1 164.25(13) 2_665 9 ?
O1 Ce1 Ce1 94.3(3) 2_665 9 ?
O1 Ce1 Ce1 38.0(2) . 9 ?
Ce1 Ce1 Ce1 60.001(1) 7_665 9 ?
Ce1 Ce1 Ce1 90.0 11_566 9 ?
O2 Ce1 Ce1 81.3(4) . 5 ?
O2 Ce1 Ce1 31.32(12) 2_665 5 ?
O3 Ce1 Ce1 109.5(2) . 5 ?
O3 Ce1 Ce1 74.28(13) 13 5 ?
O3 Ce1 Ce1 164.25(14) 14_665 5 ?
O3 Ce1 Ce1 110.9(2) 2_665 5 ?
O1 Ce1 Ce1 38.0(2) 2_665 5 ?
O1 Ce1 Ce1 94.3(3) . 5 ?
Ce1 Ce1 Ce1 90.0 7_665 5 ?
Ce1 Ce1 Ce1 60.0 11_566 5 ?
Ce1 Ce1 Ce1 60.0 9 5 ?
O4 Ce2 O4 87.6(4) 5 9 ?
O4 Ce2 O4 87.6(4) 5 . ?
O4 Ce2 O4 87.6(4) 9 . ?
O4 Ce2 O5 84.7(5) 5 . ?
O4 Ce2 O5 133.3(7) 9 . ?
O4 Ce2 O5 137.8(7) . . ?
O4 Ce2 O6 71.7(4) 5 . ?
O4 Ce2 O6 83.6(4) 9 . ?
O4 Ce2 O6 157.7(5) . . ?
O5 Ce2 O6 50.3(6) . . ?
O4 Ce2 N1 77.0(5) 5 . ?
O4 Ce2 N1 108.5(5) 9 . ?
O4 Ce2 N1 156.9(5) . . ?
O5 Ce2 N1 25.1(3) . . ?
O6 Ce2 N1 25.2(3) . . ?
Ce1 O1 Ce1 104.1(4) . 7_665 ?
Ce1 O1 Ce1 104.1(4) . 9 ?
Ce1 O1 Ce1 104.1(4) 7_665 9 ?
Ce1 O2 Ce1 117.4(2) . 11_566 ?
Ce1 O2 Ce1 117.4(2) . 7_665 ?
Ce1 O2 Ce1 117.4(2) 11_566 7_665 ?
P1 O3 Ce1 136.6(4) . . ?
P1 O4 Ce2 161.3(7) . . ?
O3 P1 O3 113.0(5) 17 . ?
O3 P1 O4 111.3(5) 17 . ?
O3 P1 O4 111.3(5) . . ?
O3 P1 C1 99.9(5) 17 . ?
O3 P1 C1 116.0(6) . . ?
O4 P1 C1 104.6(6) . . ?
C2 C1 C6 120.0 . . ?
C2 C1 P1 122.1(7) . . ?
C6 C1 P1 117.5(7) . . ?
C1 C2 C3 120.0 . . ?
C1 C2 H2A 120.0 . . ?
C3 C2 H2A 120.0 . . ?
C2 C3 C4 120.0 . . ?
C2 C3 H3A 120.0 . . ?
C4 C3 H3A 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4A 120.0 . . ?
C3 C4 H4A 120.0 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 H5A 120.0 . . ?
C4 C5 H5A 120.0 . . ?
C5 C6 C1 120.0 . . ?
C5 C6 H6A 120.0 . . ?
C1 C6 H6A 120.0 . . ?
O7 N1 O5 121(2) . . ?
O7 N1 O6 117(3) . . ?
O5 N1 O6 122(3) . . ?
O7 N1 Ce2 177(2) . . ?
O5 N1 Ce2 60.6(14) . . ?
O6 N1 Ce2 61.4(15) . . ?
N1 O5 Ce2 94.3(16) . . ?
N1 O6 Ce2 93.4(17) . . ?

_refine_diff_density_max         1.181
_refine_diff_density_min         -0.700
_refine_diff_density_rms         0.156






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