# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_CeHTCPBPrOx
_database_code_depnum_ccdc_archive 'CCDC 2118440'
loop_
_audit_author_name
_audit_author_address
'Andrzej Gladysiak'
;Columbia University
United States of America
;
_audit_update_record             
;
2021-11-23 deposited with the CCDC.	2021-12-12 downloaded from the CCDC.
;
_audit_creation_date             2020-02-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C37 H19 Ce O9'
_chemical_formula_sum            'C37 H25 Ce O9'
_chemical_formula_weight         753.69
_chemical_melting_point          ?
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   5.1168(5)
_cell_length_b                   18.3741(13)
_cell_length_c                   19.6458(18)
_cell_angle_alpha                111.483(8)
_cell_angle_beta                 90.114(7)
_cell_angle_gamma                93.920(7)
_cell_volume                     1714.0(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1388
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      22.1320
_cell_measurement_theta_min      1.9170
_exptl_absorpt_coefficient_mu    1.381
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77313
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             754
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0636
_diffrn_reflns_av_unetI/netI     0.1218
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            12021
_diffrn_reflns_theta_full        28.44
_diffrn_reflns_theta_max         28.44
_diffrn_reflns_theta_min         1.92
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            PILATUS2M
_diffrn_measured_fraction_theta_full 0.676
_diffrn_measured_fraction_theta_max 0.676
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      0.00 360.00   1.00    3.00    --    0.00   0.00   0.00  360
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  PILATUS@SNBL
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0192572000
_diffrn_orient_matrix_UB_12      0.0186842000
_diffrn_orient_matrix_UB_13      0.0383393000
_diffrn_orient_matrix_UB_21      0.0253747000
_diffrn_orient_matrix_UB_22      0.0374874000
_diffrn_orient_matrix_UB_23      -0.0028441000
_diffrn_orient_matrix_UB_31      -0.1363389000
_diffrn_orient_matrix_UB_32      0.0011426000
_diffrn_orient_matrix_UB_33      -0.0071135000
_diffrn_radiation_monochromator  'Si (111)'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.71443
_diffrn_source                   
'European Synchrotron Radiation Facility, BM01 beamline'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3880
_reflns_number_total             5747
_reflns_odcompleteness_completeness 57.62
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     31.48
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         4.099
_refine_diff_density_min         -2.920
_refine_diff_density_rms         0.241
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         5747
_refine_ls_number_restraints     363
_refine_ls_R_factor_all          0.1339
_refine_ls_R_factor_gt           0.0971
_refine_ls_restrained_S_all      0.970
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1655P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2311
_refine_ls_wR_factor_ref         0.2528
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 O1-C35
 1.447 with sigma of 0.02
 C35-C36
 1.485 with sigma of 0.02
 C37A-C36
 1.493 with sigma of 0.02
 C37B-C35
 1.493 with sigma of 0.02
 C37A-O1
 2.51 with sigma of 0.04
 C37B-O1
 2.51 with sigma of 0.04
 C37A-C35
 2.693 with sigma of 0.04
 C37B-C36
 2.693 with sigma of 0.04
 C35-O1 \\sim O1-C36
 with sigma of 0.02
3. Rigid bond restraints
 C1, C2, C3, C4, C5, C6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C7, C8, C9, C10, C11, C12
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C14, C15, C16, C17, C18, C19
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C21, C22, C23, C24, C25, C26
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C28, C29, C30, C31, C32, C33
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O1, C35, C36, C37A, C37B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O2, O3, C13
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O4, O5, C20
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O6, O7, C27
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O8, O9, C34
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6: within 2A with sigma of 0.004
and sigma for terminal atoms of 0.004
C7 \\sim C8 \\sim C9 \\sim C10 \\sim C11 \\sim C12: within 2A with sigma of
0.004 and sigma for terminal atoms of 0.004
C14 \\sim C15 \\sim C16 \\sim C17 \\sim C18 \\sim C19: within 2A with sigma of
0.004 and sigma for terminal atoms of 0.004
C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25 \\sim C26: within 2A with sigma of
0.004 and sigma for terminal atoms of 0.004
C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33: within 2A with sigma of
0.004 and sigma for terminal atoms of 0.004
O1 \\sim C35 \\sim C36 \\sim C37A \\sim C37B: within 2A with sigma of 0.004 and
sigma for terminal atoms of 0.004
O2 \\sim O3 \\sim C13: within 2A with sigma of 0.004 and sigma for terminal
atoms of 0.008
O4 \\sim O5 \\sim C20: within 2A with sigma of 0.004 and sigma for terminal
atoms of 0.004
O6 \\sim O7 \\sim C27: within 2A with sigma of 0.004 and sigma for terminal
atoms of 0.004
O8 \\sim O9 \\sim C34: within 2A with sigma of 0.004 and sigma for terminal
atoms of 0.004
Uanis(O1) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.1
Uanis(O2) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C37B) = Uanis(C37A)
5. Others
 Fixed Sof: C37B(0.5) C37A(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C23(H23), C26(H26), C15(H15), C18(H18), C22(H22), C29(H29), C16(H16),
 C32(H32), C19(H19), C33(H33), C30(H30), C3(H3), C25(H25), C11(H11), C8(H8),
 C12(H12), C6(H6), C9(H9A)
6.b Idealised tetrahedral OH refined as rotating group:
 O9(H9)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Ce1 Ce 0.43373(14) 0.26717(4) 0.78374(4) 0.0287(2) Uani 1 d . . . .
O7 O 1.1267(15) 1.1507(5) 0.7503(5) 0.0327(15) Uani 1 d . . . U
O6 O 0.7373(14) 1.1682(5) 0.7078(4) 0.0284(14) Uani 1 d . . . U
O8 O 0.6842(17) 0.7599(6) 0.3495(5) 0.0426(18) Uani 1 d . . . U
O4 O -0.1906(18) 0.7202(6) 1.1040(5) 0.0426(18) Uani 1 d . . . U
O3 O 0.101(2) 0.3507(6) 0.7839(6) 0.053(2) Uani 1 d . . . U
O5 O 0.2322(17) 0.7478(6) 1.1361(5) 0.0427(18) Uani 1 d . . . U
O9 O 1.0736(16) 0.8001(6) 0.4013(5) 0.0402(17) Uani 1 d . . . U
H9 H 1.1104 0.8001 0.3597 0.060 Uiso 1 calc . . GR .
O2 O -0.286(2) 0.3598(6) 0.7472(7) 0.056(2) Uani 1 d . . . U
C4 C 0.484(2) 0.8313(6) 0.7399(6) 0.0291(16) Uani 1 d . . . U
C23 C 0.901(2) 1.0211(7) 0.7820(7) 0.0326(16) Uani 1 d . . . U
H23 H 1.0549 1.0466 0.8100 0.039 Uiso 1 calc . . R .
C31 C 0.745(3) 0.7691(7) 0.4710(7) 0.0365(17) Uani 1 d . . . U
C26 C 0.464(2) 0.9435(7) 0.6955(7) 0.0327(16) Uani 1 d . . . U
H26 H 0.3219 0.9155 0.6635 0.039 Uiso 1 calc . . R .
C5 C 0.470(2) 0.7626(7) 0.6754(7) 0.0303(16) Uani 1 d . . . U
C15 C -0.008(2) 0.7141(7) 0.8934(7) 0.0342(17) Uani 1 d . . . U
H15 H -0.1289 0.6913 0.8531 0.041 Uiso 1 calc . . R .
C18 C 0.332(2) 0.7852(7) 1.0109(7) 0.0345(17) Uani 1 d . . . U
H18 H 0.4519 0.8097 1.0512 0.041 Uiso 1 calc . . R .
C22 C 0.796(2) 0.9499(7) 0.7839(7) 0.0330(16) Uani 1 d . . . U
H22 H 0.8740 0.9283 0.8154 0.040 Uiso 1 calc . . R .
C2 C 0.304(2) 0.7541(7) 0.8106(6) 0.0300(16) Uani 1 d . . . U
C21 C 0.579(2) 0.9101(7) 0.7406(7) 0.0329(16) Uani 1 d . . . U
C27 C 0.888(2) 1.1309(7) 0.7337(7) 0.0302(16) Uani 1 d . . . U
C29 C 0.803(3) 0.8030(7) 0.6020(7) 0.0344(17) Uani 1 d . . . U
H29 H 0.9065 0.8288 0.6455 0.041 Uiso 1 calc . . R .
C16 C -0.069(2) 0.7106(7) 0.9612(7) 0.0353(17) Uani 1 d . . . U
H16 H -0.2287 0.6845 0.9672 0.042 Uiso 1 calc . . R .
C32 C 0.514(3) 0.7255(7) 0.4735(7) 0.0373(17) Uani 1 d . . . U
H32 H 0.4144 0.6979 0.4297 0.045 Uiso 1 calc . . R .
C24 C 0.772(2) 1.0555(7) 0.7372(7) 0.0322(16) Uani 1 d . . . U
C19 C 0.388(2) 0.7900(7) 0.9437(7) 0.0347(17) Uani 1 d . . . U
H19 H 0.5391 0.8210 0.9396 0.042 Uiso 1 calc . . R .
C14 C 0.233(2) 0.7517(7) 0.8840(7) 0.0343(17) Uani 1 d . . . U
C13 C -0.059(3) 0.3864(8) 0.7633(9) 0.051(2) Uani 1 d . . . U
C34 C 0.825(3) 0.7779(8) 0.4018(7) 0.0383(18) Uani 1 d . . . U
C33 C 0.428(3) 0.7219(7) 0.5395(7) 0.0364(17) Uani 1 d . . . U
H33 H 0.2720 0.6911 0.5399 0.044 Uiso 1 calc . . R .
C7 C 0.197(2) 0.6070(7) 0.7473(7) 0.0356(17) Uani 1 d . . . U
C30 C 0.890(3) 0.8060(7) 0.5346(7) 0.0345(17) Uani 1 d . . . U
H30 H 1.0519 0.8341 0.5335 0.041 Uiso 1 calc . . R .
C1 C 0.280(2) 0.6860(7) 0.7459(6) 0.0306(16) Uani 1 d . . . U
C3 C 0.404(2) 0.8256(7) 0.8068(6) 0.0300(16) Uani 1 d . . . U
H3 H 0.4187 0.8712 0.8502 0.036 Uiso 1 calc . . R .
C17 C 0.108(2) 0.7457(8) 1.0201(7) 0.0351(17) Uani 1 d . . . U
C25 C 0.553(2) 1.0161(7) 0.6966(7) 0.0330(16) Uani 1 d . . . U
H25 H 0.4618 1.0395 0.6688 0.040 Uiso 1 calc . . R .
C28 C 0.567(3) 0.7626(7) 0.6046(7) 0.0354(17) Uani 1 d . . . U
C11 C -0.110(3) 0.4921(7) 0.7115(8) 0.0385(18) Uani 1 d . . . U
H11 H -0.2627 0.4636 0.6847 0.046 Uiso 1 calc . . R .
C8 C 0.333(3) 0.5758(7) 0.7890(8) 0.0384(18) Uani 1 d . . . U
H8 H 0.4824 0.6046 0.8172 0.046 Uiso 1 calc . . R .
C12 C -0.030(3) 0.5644(7) 0.7079(7) 0.0377(17) Uani 1 d . . . U
H12 H -0.1278 0.5850 0.6790 0.045 Uiso 1 calc . . R .
C10 C 0.028(3) 0.4610(7) 0.7531(8) 0.0375(17) Uani 1 d . . . U
C6 C 0.365(2) 0.6923(7) 0.6802(6) 0.0296(16) Uani 1 d . . . U
H6 H 0.3499 0.6466 0.6369 0.036 Uiso 1 calc . . R .
C20 C 0.035(3) 0.7368(9) 1.0903(8) 0.0428(19) Uani 1 d . . . U
O1 O 0.553(4) 0.4082(15) 0.8911(11) 0.161(7) Uani 1 d . . D U
C36 C 0.574(5) 0.438(2) 0.9721(13) 0.161(7) Uani 1 d . . D U
C35 C 0.776(4) 0.4622(19) 0.9287(15) 0.161(7) Uani 1 d . . D U
C9 C 0.255(3) 0.5033(7) 0.7905(8) 0.0380(17) Uani 1 d . . . U
H9A H 0.3572 0.4816 0.8176 0.046 Uiso 1 calc . . R .
C37B C 1.052(5) 0.441(4) 0.919(3) 0.162(7) Uani 0.50 d A -2 D U
C37A C 0.354(9) 0.484(3) 1.011(3) 0.162(7) Uani 0.50 d . -1 D 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
Ce1 O7 2.447(8) 1_445 ?
Ce1 O6 2.521(8) 1_545 ?
Ce1 O8 2.542(9) 2_666 ?
Ce1 O4 2.478(8) 2_567 ?
Ce1 O3 2.367(10) . ?
Ce1 O5 2.418(10) 2_667 ?
Ce1 O2 2.455(9) 1_655 ?
Ce1 O1 2.70(2) . ?
O7 Ce1 2.447(8) 1_665 ?
O7 C27 1.257(14) . ?
O6 Ce1 2.521(8) 1_565 ?
O6 C27 1.285(14) . ?
O8 Ce1 2.542(9) 2_666 ?
O8 C34 1.184(15) . ?
O4 Ce1 2.478(8) 2_567 ?
O4 C20 1.229(15) . ?
O3 C13 1.237(18) . ?
O5 Ce1 2.418(9) 2_667 ?
O5 C20 1.305(17) . ?
O9 H9 0.8400 . ?
O9 C34 1.311(15) . ?
O2 Ce1 2.455(9) 1_455 ?
O2 C13 1.226(18) . ?
C4 C5 1.422(16) . ?
C4 C21 1.491(14) . ?
C4 C3 1.416(15) . ?
C23 H23 0.9500 . ?
C23 C22 1.394(14) . ?
C23 C24 1.438(16) . ?
C31 C32 1.393(17) . ?
C31 C34 1.480(16) . ?
C31 C30 1.370(18) . ?
C26 H26 0.9500 . ?
C26 C21 1.396(16) . ?
C26 C25 1.372(14) . ?
C5 C28 1.478(16) . ?
C5 C6 1.401(14) . ?
C15 H15 0.9500 . ?
C15 C16 1.393(16) . ?
C15 C14 1.415(16) . ?
C18 H18 0.9500 . ?
C18 C19 1.384(16) . ?
C18 C17 1.364(16) . ?
C22 H22 0.9500 . ?
C22 C21 1.384(18) . ?
C2 C14 1.504(15) . ?
C2 C1 1.417(17) . ?
C2 C3 1.405(14) . ?
C27 C24 1.495(14) . ?
C29 H29 0.9500 . ?
C29 C30 1.418(15) . ?
C29 C28 1.384(17) . ?
C16 H16 0.9500 . ?
C16 C17 1.393(19) . ?
C32 H32 0.9500 . ?
C32 C33 1.393(16) . ?
C24 C25 1.369(18) . ?
C19 H19 0.9500 . ?
C19 C14 1.349(18) . ?
C13 C10 1.496(15) . ?
C33 H33 0.9500 . ?
C33 C28 1.386(18) . ?
C7 C1 1.495(14) . ?
C7 C8 1.370(18) . ?
C7 C12 1.409(18) . ?
C30 H30 0.9500 . ?
C1 C6 1.403(15) . ?
C3 H3 0.9500 . ?
C17 C20 1.492(16) . ?
C25 H25 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.390(15) . ?
C11 C10 1.373(18) . ?
C8 H8 0.9500 . ?
C8 C9 1.374(15) . ?
C12 H12 0.9500 . ?
C10 C9 1.394(18) . ?
C6 H6 0.9500 . ?
O1 C36 1.48(2) . ?
O1 C35 1.462(16) . ?
C36 C35 1.489(18) . ?
C36 C37A 1.37(7) 2_667 ?
C36 C37A 1.491(19) . ?
C35 C37B 1.481(19) . ?
C35 C37A 1.44(5) 2_667 ?
C9 H9A 0.9500 . ?
C37A C36 1.37(7) 2_667 ?
C37A C35 1.44(5) 2_667 ?

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
O7 Ce1 O6 82.0(3) 1_445 1_545 ?
O7 Ce1 O8 76.9(3) 1_445 2_666 ?
O7 Ce1 O4 74.3(3) 1_445 2_567 ?
O7 Ce1 O2 149.6(4) 1_445 1_655 ?
O7 Ce1 O1 142.4(5) 1_445 . ?
O6 Ce1 O8 73.3(3) 1_545 2_666 ?
O6 Ce1 O1 129.0(5) 1_545 . ?
O8 Ce1 O1 127.4(5) 2_666 . ?
O4 Ce1 O6 132.7(3) 2_567 1_545 ?
O4 Ce1 O8 136.2(3) 2_567 2_666 ?
O4 Ce1 O1 68.7(5) 2_567 . ?
O3 Ce1 O7 93.2(3) . 1_445 ?
O3 Ce1 O6 146.5(3) . 1_545 ?
O3 Ce1 O8 73.3(4) . 2_666 ?
O3 Ce1 O4 76.2(3) . 2_567 ?
O3 Ce1 O5 140.5(4) . 2_667 ?
O3 Ce1 O2 83.9(3) . 1_655 ?
O3 Ce1 O1 71.8(6) . . ?
O5 Ce1 O7 107.1(3) 2_667 1_445 ?
O5 Ce1 O6 71.4(3) 2_667 1_545 ?
O5 Ce1 O8 143.4(3) 2_667 2_666 ?
O5 Ce1 O4 77.3(3) 2_667 2_567 ?
O5 Ce1 O2 93.6(3) 2_667 1_655 ?
O5 Ce1 O1 71.5(6) 2_667 . ?
O2 Ce1 O6 83.9(3) 1_655 1_545 ?
O2 Ce1 O8 73.3(3) 1_655 2_666 ?
O2 Ce1 O4 133.3(4) 1_655 2_567 ?
O2 Ce1 O1 65.0(5) 1_655 . ?
C27 O7 Ce1 139.7(7) . 1_665 ?
C27 O6 Ce1 124.2(8) . 1_565 ?
C34 O8 Ce1 155.8(8) . 2_666 ?
C20 O4 Ce1 135.7(9) . 2_567 ?
C13 O3 Ce1 162.1(11) . . ?
C20 O5 Ce1 165.1(9) . 2_667 ?
C34 O9 H9 109.5 . . ?
C13 O2 Ce1 132.2(9) . 1_455 ?
C5 C4 C21 122.9(10) . . ?
C3 C4 C5 119.2(10) . . ?
C3 C4 C21 117.9(10) . . ?
C22 C23 H23 120.5 . . ?
C22 C23 C24 119.0(11) . . ?
C24 C23 H23 120.5 . . ?
C32 C31 C34 120.6(11) . . ?
C30 C31 C32 118.2(11) . . ?
C30 C31 C34 121.1(11) . . ?
C21 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
C25 C26 C21 121.3(12) . . ?
C4 C5 C28 122.5(10) . . ?
C6 C5 C4 118.1(10) . . ?
C6 C5 C28 119.4(11) . . ?
C16 C15 H15 119.8 . . ?
C16 C15 C14 120.4(12) . . ?
C14 C15 H15 119.8 . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C17 C18 C19 120.9(12) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 C23 121.0(11) . . ?
C21 C22 H22 119.5 . . ?
C1 C2 C14 121.9(9) . . ?
C3 C2 C14 118.7(11) . . ?
C3 C2 C1 119.4(10) . . ?
C26 C21 C4 121.8(11) . . ?
C22 C21 C4 119.5(11) . . ?
C22 C21 C26 118.6(10) . . ?
O7 C27 O6 124.3(10) . . ?
O7 C27 C24 119.3(10) . . ?
O6 C27 C24 116.2(10) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 120.1(12) . . ?
C15 C16 H16 120.4 . . ?
C15 C16 C17 119.3(11) . . ?
C17 C16 H16 120.4 . . ?
C31 C32 H32 119.6 . . ?
C33 C32 C31 120.8(12) . . ?
C33 C32 H32 119.6 . . ?
C23 C24 C27 119.1(11) . . ?
C25 C24 C23 118.7(10) . . ?
C25 C24 C27 122.2(11) . . ?
C18 C19 H19 119.3 . . ?
C14 C19 C18 121.5(11) . . ?
C14 C19 H19 119.3 . . ?
C15 C14 C2 120.9(11) . . ?
C19 C14 C15 118.1(11) . . ?
C19 C14 C2 120.8(10) . . ?
O3 C13 C10 120.0(12) . . ?
O2 C13 O3 121.3(11) . . ?
O2 C13 C10 118.6(13) . . ?
O8 C34 O9 122.6(11) . . ?
O8 C34 C31 123.3(11) . . ?
O9 C34 C31 113.7(11) . . ?
C32 C33 H33 119.5 . . ?
C28 C33 C32 121.1(11) . . ?
C28 C33 H33 119.5 . . ?
C8 C7 C1 121.0(11) . . ?
C8 C7 C12 118.5(10) . . ?
C12 C7 C1 120.5(11) . . ?
C31 C30 C29 121.2(11) . . ?
C31 C30 H30 119.4 . . ?
C29 C30 H30 119.4 . . ?
C2 C1 C7 121.9(10) . . ?
C6 C1 C2 118.4(10) . . ?
C6 C1 C7 119.4(11) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 C4 121.6(11) . . ?
C2 C3 H3 119.2 . . ?
C18 C17 C16 119.4(11) . . ?
C18 C17 C20 124.2(12) . . ?
C16 C17 C20 116.4(10) . . ?
C26 C25 H25 119.4 . . ?
C24 C25 C26 121.1(11) . . ?
C24 C25 H25 119.4 . . ?
C29 C28 C5 120.1(11) . . ?
C29 C28 C33 118.4(11) . . ?
C33 C28 C5 121.5(11) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C10 C11 C12 121.1(12) . . ?
C7 C8 H8 119.6 . . ?
C7 C8 C9 120.8(12) . . ?
C9 C8 H8 119.6 . . ?
C7 C12 H12 120.0 . . ?
C11 C12 C7 120.0(12) . . ?
C11 C12 H12 120.0 . . ?
C11 C10 C13 123.5(12) . . ?
C11 C10 C9 118.1(11) . . ?
C9 C10 C13 118.3(12) . . ?
C5 C6 C1 123.2(11) . . ?
C5 C6 H6 118.4 . . ?
C1 C6 H6 118.4 . . ?
O4 C20 O5 122.7(11) . . ?
O4 C20 C17 123.1(12) . . ?
O5 C20 C17 114.2(10) . . ?
C36 O1 Ce1 135.6(19) . . ?
C35 O1 Ce1 141.9(17) . . ?
C35 O1 C36 60.8(11) . . ?
O1 C36 C35 59.0(7) . . ?
O1 C36 C37A 115(2) . . ?
C35 C36 C37A 126(3) . . ?
C37A C36 O1 102(3) 2_667 . ?
C37A C36 C35 60(2) 2_667 . ?
C37A C36 C37A 71(4) 2_667 . ?
O1 C35 C36 60.3(9) . . ?
O1 C35 C37B 124(3) . . ?
C37B C35 C36 128(3) . . ?
C37A C35 O1 100(3) 2_667 . ?
C37A C35 C36 56(3) 2_667 . ?
C37A C35 C37B 132(4) 2_667 . ?
C8 C9 C10 121.4(12) . . ?
C8 C9 H9A 119.3 . . ?
C10 C9 H9A 119.3 . . ?
C36 C37A C36 109(4) 2_667 . ?
C36 C37A C35 64(3) 2_667 2_667 ?
C35 C37A C36 156(5) 2_667 . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.423
_oxdiff_exptl_absorpt_empirical_full_min 0.689

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 -0.033 0.000 0.000 116 35 ' '
2 -0.069 0.000 0.500 98 25 ' '
3 -0.003 0.500 0.500 126 36 ' '
_platon_squeeze_details          ?

# start Validation Reply Form
_vrf_PLAT029_CeHTCPBPrOx         
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.676 Why?  
RESPONSE: The data were recorded upon the spindle rotation. Therefore, 
only a limited fraction of the reciprocal space could be probed. 
;
_vrf_PLAT242_CeHTCPBPrOx         
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        Ce1 Check 
RESPONSE: Small equivalent atomic displacement parameter of Ce1 compared 
to its neighbors originates from the fact that an intensely vibrating 
molecule (PO) is coordinated to the rigid metal-organic framework that 
Ce1 is part of. The identity of Ce as the only lanthanide present in the 
crystallization solution was confirmed beyond all doubt.
;
_vrf_PLAT911_CeHTCPBPrOx         
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600       1413 Report
RESPONSE: Missing cusp of data due to rotation about one axis (see 
the A-level alert).
;
_vrf_PLAT973_CeHTCPBPrOx         
;
PROBLEM: Check Calcd Positive Resid. Density on       Ce1       1.66 eA-3  
RESPONSE: The reason for this alert may be the proximity of an 
intensely vibrating coordinated molecule (PO), or the finite Fourier 
summation error. The identity of Ce as the only lanthanide present 
in the crystallization solution was confirmed beyond all doubt. 
;
_vrf_PLAT990_CeHTCPBPrOx         
;
PROBLEM: Deprecated .res/.hkl Input Style SQUEEZE Job ...          ! Note  
RESPONSE: Author Response: .res and .hkl files, which served as input
for the SQUEEZE calculation, contained the same structure and 
structure factors as the respective .cif and .fcf files, therefore 
the result of the analysis did not depend on the file format.  
;
# end Validation Reply Form
