# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_ThO7P2C2H6
_database_code_depnum_ccdc_archive 'CCDC 2483857'
loop_
_audit_author_name
_audit_author_address
'Kanamaluru Vidyasagar'
;Indian Institute of Technology Madras
India
;
_audit_update_record             
;
2025-08-30 deposited with the CCDC.	2026-03-02 downloaded from the CCDC.
;
_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            'C2 H0 O7 P2 Th'
_chemical_formula_weight         430.00

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Th Th -7.2400 8.8979 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   8.3767(3)
_cell_length_b                   9.5789(3)
_cell_length_c                   10.5286(3)
_cell_angle_alpha                90
_cell_angle_beta                 112.6270(10)
_cell_angle_gamma                90
_cell_volume                     779.78(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9900
_cell_measurement_theta_min      2.99
_cell_measurement_theta_max      30.50

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.663
_exptl_crystal_F_000             752
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.057
_exptl_crystal_size_mid          0.052
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    19.529
_shelx_estimated_absorpt_T_min   0.402
_shelx_estimated_absorpt_T_max   0.829
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3784
_exptl_absorpt_correction_T_max  0.5801
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26130
_diffrn_reflns_av_unetI/netI     0.0885
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.386
_diffrn_reflns_theta_max         29.999
_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 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             26130
_reflns_number_gt                21276
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component 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)+7.7960P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         26130
_refine_ls_number_parameters     110
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0469
_refine_ls_wR_factor_ref         0.1147
_refine_ls_wR_factor_gt          0.1069
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_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
Th1 Th -0.09965(5) 0.21360(4) 0.42738(4) 0.00813(13) Uani 1 1 d . . . . .
P1 P 0.0095(4) 0.5362(3) 0.2730(3) 0.0082(6) Uani 1 1 d . . . . .
P2 P 0.5314(4) 0.4733(3) 0.2688(3) 0.0081(6) Uani 1 1 d . . . . .
O1 O 0.0003(12) 0.3971(8) 0.3395(9) 0.0165(18) Uani 1 1 d . . . . .
O2 O 0.0482(12) 0.6554(9) 0.3756(9) 0.0178(19) Uani 1 1 d . . . . .
O3 O -0.1570(11) 0.5614(9) 0.1460(8) 0.0120(17) Uani 1 1 d . . . . .
O4 O 0.6635(12) 0.3663(9) 0.3535(9) 0.0152(18) Uani 1 1 d . . . . .
O5 O 0.6012(12) 0.6237(8) 0.2904(9) 0.0151(18) Uani 1 1 d . . . . .
O6 O 0.4720(12) 0.4526(8) 0.1122(8) 0.0129(17) Uani 1 1 d . . . . .
O1W O 0.2218(12) 0.1956(8) 0.5220(9) 0.0156(18) Uani 1 1 d . . . . .
C1 C 0.1819(17) 0.5237(14) 0.2102(14) 0.017(3) Uani 1 1 d . . . . .
C2 C 0.3478(17) 0.4629(14) 0.3179(13) 0.017(3) Uani 1 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
Th1 O1 2.290(8) . ?
Th1 O2 2.318(8) 3_566 ?
Th1 O4 2.344(9) 1_455 ?
Th1 O3 2.380(8) 2_445 ?
Th1 O6 2.405(8) 4_566 ?
Th1 O5 2.444(8) 2_545 ?
Th1 O1W 2.491(9) . ?
Th1 O6 2.813(8) 2_545 ?
Th1 P2 3.286(3) 2_545 ?
P1 O2 1.519(9) . ?
P1 O1 1.521(8) . ?
P1 O3 1.535(9) . ?
P1 C1 1.809(13) . ?
P2 O4 1.520(9) . ?
P2 O5 1.538(9) . ?
P2 O6 1.540(8) . ?
P2 C2 1.805(13) . ?
C1 C2 1.530(18) . ?

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 Th1 O2 88.6(3) . 3_566 ?
O1 Th1 O4 77.4(3) . 1_455 ?
O2 Th1 O4 78.5(3) 3_566 1_455 ?
O1 Th1 O3 137.7(3) . 2_445 ?
O2 Th1 O3 117.6(3) 3_566 2_445 ?
O4 Th1 O3 76.4(3) 1_455 2_445 ?
O1 Th1 O6 145.0(3) . 4_566 ?
O2 Th1 O6 74.4(3) 3_566 4_566 ?
O4 Th1 O6 126.7(3) 1_455 4_566 ?
O3 Th1 O6 76.9(3) 2_445 4_566 ?
O1 Th1 O5 76.3(3) . 2_545 ?
O2 Th1 O5 164.1(3) 3_566 2_545 ?
O4 Th1 O5 102.1(3) 1_455 2_545 ?
O3 Th1 O5 77.6(3) 2_445 2_545 ?
O6 Th1 O5 115.8(3) 4_566 2_545 ?
O1 Th1 O1W 73.0(3) . . ?
O2 Th1 O1W 83.1(3) 3_566 . ?
O4 Th1 O1W 145.3(3) 1_455 . ?
O3 Th1 O1W 138.3(3) 2_445 . ?
O6 Th1 O1W 74.7(3) 4_566 . ?
O5 Th1 O1W 88.0(3) 2_545 . ?
O1 Th1 O6 113.8(3) . 2_545 ?
O2 Th1 O6 131.6(3) 3_566 2_545 ?
O4 Th1 O6 145.8(3) 1_455 2_545 ?
O3 Th1 O6 74.6(3) 2_445 2_545 ?
O6 Th1 O6 62.7(3) 4_566 2_545 ?
O5 Th1 O6 54.0(3) 2_545 2_545 ?
O1W Th1 O6 65.4(3) . 2_545 ?
O1 Th1 P2 96.0(2) . 2_545 ?
O2 Th1 P2 157.5(2) 3_566 2_545 ?
O4 Th1 P2 123.9(2) 1_455 2_545 ?
O3 Th1 P2 72.6(2) 2_445 2_545 ?
O6 Th1 P2 89.7(2) 4_566 2_545 ?
O5 Th1 P2 26.3(2) 2_545 2_545 ?
O1W Th1 P2 77.3(2) . 2_545 ?
O6 Th1 P2 27.89(17) 2_545 2_545 ?
O2 P1 O1 111.4(5) . . ?
O2 P1 O3 112.1(5) . . ?
O1 P1 O3 110.4(5) . . ?
O2 P1 C1 109.1(6) . . ?
O1 P1 C1 107.4(6) . . ?
O3 P1 C1 106.2(5) . . ?
O4 P2 O5 113.3(5) . . ?
O4 P2 O6 113.9(5) . . ?
O5 P2 O6 103.1(5) . . ?
O4 P2 C2 107.6(6) . . ?
O5 P2 C2 109.0(6) . . ?
O6 P2 C2 109.8(6) . . ?
O4 P2 Th1 125.3(4) . 2 ?
O5 P2 Th1 44.7(3) . 2 ?
O6 P2 Th1 58.7(3) . 2 ?
C2 P2 Th1 126.3(4) . 2 ?
P1 O1 Th1 161.7(6) . . ?
P1 O2 Th1 163.5(6) . 3_566 ?
P1 O3 Th1 139.2(5) . 2_455 ?
P2 O4 Th1 161.4(6) . 1_655 ?
P2 O5 Th1 109.1(4) . 2 ?
P2 O6 Th1 145.9(5) . 4_665 ?
P2 O6 Th1 93.4(4) . 2 ?
Th1 O6 Th1 117.3(3) 4_665 2 ?
C2 C1 P1 112.3(9) . . ?
C1 C2 P2 113.4(9) . . ?

_refine_diff_density_max         2.774
_refine_diff_density_min         -2.956
_refine_diff_density_rms         0.311

####################################################################### 
# 
# 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_CeO6P2C2H8F2
_database_code_depnum_ccdc_archive 'CCDC 2483862'
loop_
_audit_author_name
_audit_author_address
'Kanamaluru Vidyasagar'
;Indian Institute of Technology Madras
India
;
_audit_update_record             
;
2025-08-30 deposited with the CCDC.	2026-03-02 downloaded from the CCDC.
;

_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            'C2 H8 Ce F2 O6 P2'
_chemical_formula_weight         368.14

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           72
_space_group_name_H-M_alt        'I b a m'
_space_group_name_Hall           '-I 2 2c'

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

_cell_length_a                   10.6323(11)
_cell_length_b                   11.5644(15)
_cell_length_c                   7.7665(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     954.94(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    913
_cell_measurement_theta_min      2.60
_cell_measurement_theta_max      25.55

_exptl_crystal_description       block
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.561
_exptl_crystal_F_000             696
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    5.130
_shelx_estimated_absorpt_T_min   0.602
_shelx_estimated_absorpt_T_max   0.684
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6558
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            3697
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_av_R_equivalents  0.0621
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_theta_min         2.602
_diffrn_reflns_theta_max         26.722
_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             545
_reflns_number_gt                428
_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.
 
 _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'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0173P)²+6.4351P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         545
_refine_ls_number_parameters     47
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0278
_refine_ls_wR_factor_ref         0.0566
_refine_ls_wR_factor_gt          0.0525
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.116
_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 0.500000 0.500000 0.750000 0.00855(18) Uani 1 4 d S T P . .
P1 P 0.7026(2) 0.67761(18) 1.000000 0.0194(5) Uani 1 2 d S T P . .
O1 O 0.6927(6) 0.8129(5) 1.000000 0.0258(14) Uani 1 2 d S T P . .
H01 H 0.763(8) 0.836(7) 1.000000 0.03(3) Uiso 1 2 d S . P . .
O2 O 0.6394(4) 0.6335(3) 0.8373(4) 0.0239(9) Uani 1 1 d . U . . .
F1 F 0.4105(4) 0.4248(3) 0.500000 0.0176(10) Uani 1 2 d S T P . .
C1 C 0.8638(10) 0.6391(9) 1.000000 0.034(2) Uani 1 2 d S T P . .
H1 H 0.911(6) 0.659(5) 0.896(8) 0.040(18) Uiso 1 1 d . . . . .
H2 H 0.866(9) 0.550(8) 1.000000 0.06(3) Uiso 1 2 d S . P . .


_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 2.246(4) . ?
Ce1 O2 2.246(4) 2_665 ?
Ce1 O2 2.246(4) 8_456 ?
Ce1 O2 2.246(4) 7_546 ?
Ce1 F1 2.331(2) 7_546 ?
Ce1 F1 2.331(2) 15_565 ?
Ce1 F1 2.331(2) 9_666 ?
Ce1 F1 2.331(2) . ?
Ce1 Ce1 3.8833(3) 9_667 ?
Ce1 Ce1 3.8832(3) 9_666 ?
P1 O2 1.519(4) 10_557 ?
P1 O2 1.519(4) . ?
P1 O1 1.569(6) . ?
P1 C1 1.771(10) . ?
O1 H01 0.79(9) . ?
C1 H1 0.98(6) . ?
C1 H2 1.03(9) . ?
C1 H1 0.98(6) 10_557 ?

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 144.83(18) . 2_665 ?
O2 Ce1 O2 97.38(19) . 8_456 ?
O2 Ce1 O2 93.10(19) 2_665 8_456 ?
O2 Ce1 O2 93.10(19) . 7_546 ?
O2 Ce1 O2 97.38(19) 2_665 7_546 ?
O2 Ce1 O2 144.83(18) 8_456 7_546 ?
O2 Ce1 F1 74.66(14) . 7_546 ?
O2 Ce1 F1 76.19(14) 2_665 7_546 ?
O2 Ce1 F1 74.07(12) 8_456 7_546 ?
O2 Ce1 F1 141.06(12) 7_546 7_546 ?
O2 Ce1 F1 76.19(14) . 15_565 ?
O2 Ce1 F1 74.66(14) 2_665 15_565 ?
O2 Ce1 F1 141.06(12) 8_456 15_565 ?
O2 Ce1 F1 74.07(12) 7_546 15_565 ?
F1 Ce1 F1 67.17(17) 7_546 15_565 ?
O2 Ce1 F1 74.07(12) . 9_666 ?
O2 Ce1 F1 141.06(12) 2_665 9_666 ?
O2 Ce1 F1 74.66(14) 8_456 9_666 ?
O2 Ce1 F1 76.19(14) 7_546 9_666 ?
F1 Ce1 F1 131.8(2) 7_546 9_666 ?
F1 Ce1 F1 136.18(19) 15_565 9_666 ?
O2 Ce1 F1 141.07(12) . . ?
O2 Ce1 F1 74.07(12) 2_665 . ?
O2 Ce1 F1 76.19(14) 8_456 . ?
O2 Ce1 F1 74.65(14) 7_546 . ?
F1 Ce1 F1 136.18(19) 7_546 . ?
F1 Ce1 F1 131.8(2) 15_565 . ?
F1 Ce1 F1 67.17(17) 9_666 . ?
O2 Ce1 Ce1 72.42(9) . 9_667 ?
O2 Ce1 Ce1 72.42(9) 2_665 9_667 ?
O2 Ce1 Ce1 107.58(9) 8_456 9_667 ?
O2 Ce1 Ce1 107.58(9) 7_546 9_667 ?
F1 Ce1 Ce1 33.58(8) 7_546 9_667 ?
F1 Ce1 Ce1 33.58(8) 15_565 9_667 ?
F1 Ce1 Ce1 146.42(8) 9_666 9_667 ?
F1 Ce1 Ce1 146.42(8) . 9_667 ?
O2 Ce1 Ce1 107.58(9) . 9_666 ?
O2 Ce1 Ce1 107.58(9) 2_665 9_666 ?
O2 Ce1 Ce1 72.42(9) 8_456 9_666 ?
O2 Ce1 Ce1 72.42(9) 7_546 9_666 ?
F1 Ce1 Ce1 146.42(8) 7_546 9_666 ?
F1 Ce1 Ce1 146.42(8) 15_565 9_666 ?
F1 Ce1 Ce1 33.58(8) 9_666 9_666 ?
F1 Ce1 Ce1 33.58(8) . 9_666 ?
Ce1 Ce1 Ce1 180.0 9_667 9_666 ?
O2 P1 O2 112.5(3) 10_557 . ?
O2 P1 O1 107.8(2) 10_557 . ?
O2 P1 O1 107.8(2) . . ?
O2 P1 C1 110.1(2) 10_557 . ?
O2 P1 C1 110.1(2) . . ?
O1 P1 C1 108.4(4) . . ?
P1 O1 H01 105(6) . . ?
P1 O2 Ce1 140.7(2) . . ?
Ce1 F1 Ce1 112.83(17) . 9_666 ?
P1 C1 H1 116(4) . . ?
P1 C1 H2 106(6) . . ?
H1 C1 H2 103(5) . . ?
P1 C1 H1 116(4) . 10_557 ?
H1 C1 H1 111(7) . 10_557 ?
H2 C1 H1 103(5) . 10_557 ?

_refine_diff_density_max         1.240
_refine_diff_density_min         -0.716
_refine_diff_density_rms         0.174

####################################################################### 
# 
# 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_ThO7P2C12H12
_database_code_depnum_ccdc_archive 'CCDC 2484185'
loop_
_audit_author_name
_audit_author_address
'Kanamaluru Vidyasagar'
;Indian Institute of Technology Madras
India
;
_audit_update_record             
;
2025-08-30 deposited with the CCDC.	2026-03-02 downloaded from the CCDC.
;
_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            'C12 H10 O7 P2 Th'
_chemical_formula_weight         560.18

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Th Th -7.2400 8.8979 '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'

_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'

_cell_length_a                   9.6512(8)
_cell_length_b                   10.5157(7)
_cell_length_c                   15.0140(12)
_cell_angle_alpha                91.204(3)
_cell_angle_beta                 100.004(3)
_cell_angle_gamma                89.992(3)
_cell_volume                     1500.2(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9438
_cell_measurement_theta_min      3.70
_cell_measurement_theta_max      27.83

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.480
_exptl_crystal_F_000             1032
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_min          0.022
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_max          0.135
_exptl_absorpt_coefficient_mu    10.183
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2302
_exptl_absorpt_correction_T_max  0.3573
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            57700
_diffrn_reflns_av_unetI/netI     0.1344
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.884
_diffrn_reflns_theta_max         27.613
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             57700
_reflns_number_gt                40787
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component 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)+(0.0851P)²+22.0318P] 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_number_reflns         57700
_refine_ls_number_parameters     350
_refine_ls_number_restraints     84
_refine_ls_R_factor_all          0.1087
_refine_ls_R_factor_gt           0.0748
_refine_ls_wR_factor_ref         0.2045
_refine_ls_wR_factor_gt          0.1793
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.030
_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
Th1 Th 0.70897(6) 1.08126(6) 0.48220(4) 0.00701(18) Uani 1 1 d . . . . .
Th2 Th 0.78144(6) 0.58125(6) 0.48265(4) 0.00704(18) Uani 1 1 d . . . . .
P1 P 0.4993(5) 0.3442(4) 0.3771(3) 0.0079(9) Uani 1 1 d . U . . .
P2 P 0.9340(5) 0.8447(4) 0.3775(3) 0.0074(9) Uani 1 1 d . . . . .
P3 P 0.4888(5) 0.8023(4) 0.3782(3) 0.0085(9) Uani 1 1 d . . . . .
P4 P 0.9446(5) 1.3010(4) 0.3778(3) 0.0082(9) Uani 1 1 d . U . . .
O1 O 0.6285(14) 0.4274(12) 0.4102(10) 0.016(3) Uani 1 1 d . U . . .
O2 O 0.5318(13) 0.2038(12) 0.3929(9) 0.011(3) Uani 1 1 d . U . . .
O3 O 0.3776(13) 0.3866(12) 0.4218(9) 0.011(3) Uani 1 1 d . U . . .
O4 O 0.8206(13) 0.9267(12) 0.4078(9) 0.012(3) Uani 1 1 d . U . . .
O5 O 0.9108(13) 0.7056(12) 0.3942(9) 0.014(3) Uani 1 1 d . . . . .
O6 O 1.0791(14) 0.8876(12) 0.4234(9) 0.016(3) Uani 1 1 d . U . . .
O7 O 0.6060(13) 0.7041(12) 0.3961(9) 0.011(3) Uani 1 1 d . U . . .
O8 O 0.3525(14) 0.7580(12) 0.4090(9) 0.014(3) Uani 1 1 d . U . . .
O9 O 0.5271(13) 0.9298(12) 0.4292(10) 0.014(3) Uani 1 1 d . . . . .
O10 O 0.8362(13) 1.2039(12) 0.3948(9) 0.013(3) Uani 1 1 d . U . . .
O11 O 1.0970(13) 1.2590(12) 0.4088(9) 0.012(3) Uani 1 1 d . U . . .
O12 O 0.9342(13) 1.4282(11) 0.4277(10) 0.013(3) Uani 1 1 d . . . . .
O1W O 0.7250(14) 0.9239(12) 0.6050(9) 0.016(3) Uani 1 1 d . U . . .
O2W O 0.8324(14) 0.4225(12) 0.6059(10) 0.016(3) Uani 1 1 d . . . . .
C1 C 0.4489(15) 0.3626(13) 0.2569(7) 0.014(4) Uani 1 1 d G . . . .
C2 C 0.4169(17) 0.2568(10) 0.1999(10) 0.031(5) Uani 1 1 d G . . . .
H2 H 0.419319 0.175884 0.223921 0.037 Uiso 1 1 calc R U . . .
C3 C 0.381(2) 0.2720(14) 0.1070(9) 0.046(7) Uani 1 1 d G . . . .
H3 H 0.359926 0.201270 0.068858 0.056 Uiso 1 1 calc R U . . .
C4 C 0.378(2) 0.3930(17) 0.0711(7) 0.046(7) Uani 1 1 d G . . . .
H4 H 0.353878 0.403150 0.008907 0.055 Uiso 1 1 calc R U . . .
C5 C 0.410(2) 0.4987(13) 0.1281(11) 0.051(8) Uani 1 1 d G . . . .
H5 H 0.407222 0.579646 0.104019 0.061 Uiso 1 1 calc R U . . .
C6 C 0.4452(18) 0.4835(11) 0.2210(10) 0.037(6) Uani 1 1 d G . . . .
H6 H 0.466615 0.554263 0.259082 0.044 Uiso 1 1 calc R U . . .
C7 C 0.9230(15) 0.8597(12) 0.2573(7) 0.014(4) Uani 1 1 d G . . . .
C8 C 0.9220(17) 0.7527(10) 0.2012(10) 0.031(5) Uani 1 1 d G . . . .
H8 H 0.927261 0.672001 0.225761 0.037 Uiso 1 1 calc R U . . .
C9 C 0.913(2) 0.7662(14) 0.1085(9) 0.047(7) Uani 1 1 d G . . . .
H9 H 0.912291 0.694631 0.071011 0.056 Uiso 1 1 calc R U . . .
C10 C 0.9051(19) 0.8868(17) 0.0718(7) 0.043(7) Uani 1 1 d G . . . .
H10 H 0.899071 0.895914 0.009786 0.052 Uiso 1 1 calc R U . . .
C11 C 0.9061(19) 0.9939(13) 0.1279(10) 0.044(7) Uani 1 1 d G . . . .
H11 H 0.900822 1.074570 0.103310 0.052 Uiso 1 1 calc R U . . .
C12 C 0.9151(18) 0.9803(10) 0.2206(10) 0.033(6) Uani 1 1 d G . . . .
H12 H 0.915792 1.051943 0.258061 0.040 Uiso 1 1 calc R U . . .
C13 C 0.4518(14) 0.8310(16) 0.2592(8) 0.014(4) Uani 1 1 d G . . . .
C14 C 0.5616(12) 0.831(2) 0.2102(11) 0.063(11) Uani 1 1 d G . . . .
H14 H 0.652371 0.811355 0.238629 0.075 Uiso 1 1 calc R U . . .
C15 C 0.5356(18) 0.859(2) 0.1189(11) 0.070(10) Uani 1 1 d G U . . .
H15 H 0.608995 0.858919 0.086137 0.085 Uiso 1 1 calc R U . . .
C16 C 0.400(2) 0.888(2) 0.0764(8) 0.047(8) Uani 1 1 d G . . . .
H16 H 0.382433 0.907045 0.015320 0.056 Uiso 1 1 calc R U . . .
C17 C 0.2901(15) 0.888(2) 0.1254(11) 0.072(11) Uani 1 1 d G . . . .
H17 H 0.199246 0.907606 0.096993 0.086 Uiso 1 1 calc R U . . .
C18 C 0.3161(13) 0.860(2) 0.2167(11) 0.054(9) Uani 1 1 d G . . . .
H18 H 0.242621 0.860041 0.249486 0.064 Uiso 1 1 calc R U . . .
C19 C 0.9218(15) 1.3280(16) 0.2582(8) 0.018(4) Uani 1 1 d G . . . .
C20 C 0.7894(13) 1.3144(18) 0.2050(10) 0.043(7) Uani 1 1 d G . . . .
H20 H 0.713349 1.289324 0.230988 0.051 Uiso 1 1 calc R U . . .
C21 C 0.7708(15) 1.338(2) 0.1130(10) 0.060(9) Uani 1 1 d G U . . .
H21 H 0.682193 1.329256 0.077424 0.072 Uiso 1 1 calc R U . . .
C22 C 0.885(2) 1.376(2) 0.0742(8) 0.049(8) Uani 1 1 d G . . . .
H22 H 0.872026 1.391904 0.012660 0.059 Uiso 1 1 calc R U . . .
C23 C 1.0169(16) 1.390(2) 0.1274(11) 0.062(10) Uani 1 1 d G . . . .
H23 H 1.093017 1.414620 0.101460 0.074 Uiso 1 1 calc R U . . .
C24 C 1.0356(12) 1.3656(18) 0.2194(10) 0.044(7) Uani 1 1 d G . . . .
H24 H 1.124176 1.374688 0.255025 0.052 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
Th1 O6 2.297(13) 2_776 ?
Th1 O4 2.322(12) . ?
Th1 O10 2.350(13) . ?
Th1 O2 2.379(12) 1_565 ?
Th1 O9 2.390(13) . ?
Th1 O8 2.469(13) 2_676 ?
Th1 O1W 2.488(13) . ?
Th1 O9 2.834(13) 2_676 ?
Th1 P3 3.289(5) 2_676 ?
Th2 O3 2.296(13) 2_666 ?
Th2 O1 2.312(13) . ?
Th2 O7 2.351(12) . ?
Th2 O5 2.384(13) . ?
Th2 O12 2.410(13) 1_545 ?
Th2 O11 2.464(13) 2_776 ?
Th2 O2W 2.502(13) . ?
Th2 O12 2.842(13) 2_776 ?
Th2 P4 3.299(5) 2_776 ?
P1 O3 1.513(13) . ?
P1 O2 1.524(13) . ?
P1 O1 1.528(14) . ?
P1 C1 1.801(12) . ?
P2 O5 1.512(13) . ?
P2 O6 1.514(14) . ?
P2 O4 1.518(13) . ?
P2 C7 1.800(11) . ?
P3 O7 1.524(13) . ?
P3 O9 1.543(14) . ?
P3 O8 1.543(14) . ?
P3 C13 1.793(12) . ?
P4 O10 1.519(13) . ?
P4 O12 1.531(13) . ?
P4 O11 1.532(13) . ?
P4 C19 1.798(12) . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C2 C3 1.3900 . ?
C3 C4 1.3900 . ?
C4 C5 1.3900 . ?
C5 C6 1.3900 . ?
C7 C8 1.3900 . ?
C7 C12 1.3900 . ?
C8 C9 1.3900 . ?
C9 C10 1.3900 . ?
C10 C11 1.3900 . ?
C11 C12 1.3900 . ?
C13 C14 1.3900 . ?
C13 C18 1.3900 . ?
C14 C15 1.3900 . ?
C15 C16 1.3900 . ?
C16 C17 1.3900 . ?
C17 C18 1.3900 . ?
C19 C20 1.3900 . ?
C19 C24 1.3900 . ?
C20 C21 1.3900 . ?
C21 C22 1.3900 . ?
C22 C23 1.3900 . ?
C23 C24 1.3900 . ?

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
O6 Th1 O4 87.0(5) 2_776 . ?
O6 Th1 O10 77.1(5) 2_776 . ?
O4 Th1 O10 77.7(4) . . ?
O6 Th1 O2 138.8(4) 2_776 1_565 ?
O4 Th1 O2 117.3(4) . 1_565 ?
O10 Th1 O2 76.7(4) . 1_565 ?
O6 Th1 O9 144.6(4) 2_776 . ?
O4 Th1 O9 76.1(4) . . ?
O10 Th1 O9 127.5(5) . . ?
O2 Th1 O9 76.3(4) 1_565 . ?
O6 Th1 O8 78.2(5) 2_776 2_676 ?
O4 Th1 O8 164.9(5) . 2_676 ?
O10 Th1 O8 101.7(4) . 2_676 ?
O2 Th1 O8 76.7(4) 1_565 2_676 ?
O9 Th1 O8 114.5(4) . 2_676 ?
O6 Th1 O1W 72.3(4) 2_776 . ?
O4 Th1 O1W 85.0(4) . . ?
O10 Th1 O1W 145.5(4) . . ?
O2 Th1 O1W 137.8(4) 1_565 . ?
O9 Th1 O1W 75.2(5) . . ?
O8 Th1 O1W 87.6(4) 2_676 . ?
O6 Th1 O9 114.8(5) 2_776 2_676 ?
O4 Th1 O9 131.9(4) . 2_676 ?
O10 Th1 O9 146.2(4) . 2_676 ?
O2 Th1 O9 74.6(4) 1_565 2_676 ?
O9 Th1 O9 61.2(5) . 2_676 ?
O8 Th1 O9 54.5(4) 2_676 2_676 ?
O1W Th1 O9 64.5(4) . 2_676 ?
O6 Th1 P3 96.5(4) 2_776 2_676 ?
O4 Th1 P3 157.4(3) . 2_676 ?
O10 Th1 P3 124.9(3) . 2_676 ?
O2 Th1 P3 73.8(3) 1_565 2_676 ?
O9 Th1 P3 88.5(3) . 2_676 ?
O8 Th1 P3 26.5(3) 2_676 2_676 ?
O1W Th1 P3 75.0(3) . 2_676 ?
O9 Th1 P3 27.9(3) 2_676 2_676 ?
O3 Th2 O1 86.9(5) 2_666 . ?
O3 Th2 O7 77.0(4) 2_666 . ?
O1 Th2 O7 77.7(4) . . ?
O3 Th2 O5 138.1(4) 2_666 . ?
O1 Th2 O5 118.6(5) . . ?
O7 Th2 O5 77.0(4) . . ?
O3 Th2 O12 144.8(4) 2_666 1_545 ?
O1 Th2 O12 76.2(4) . 1_545 ?
O7 Th2 O12 127.3(5) . 1_545 ?
O5 Th2 O12 76.6(4) . 1_545 ?
O3 Th2 O11 77.9(4) 2_666 2_776 ?
O1 Th2 O11 164.4(5) . 2_776 ?
O7 Th2 O11 101.8(4) . 2_776 ?
O5 Th2 O11 76.0(4) . 2_776 ?
O12 Th2 O11 114.7(4) 1_545 2_776 ?
O3 Th2 O2W 72.3(4) 2_666 . ?
O1 Th2 O2W 84.5(5) . . ?
O7 Th2 O2W 145.2(4) . . ?
O5 Th2 O2W 137.7(4) . . ?
O12 Th2 O2W 75.5(4) 1_545 . ?
O11 Th2 O2W 87.5(4) 2_776 . ?
O3 Th2 O12 113.9(4) 2_666 2_776 ?
O1 Th2 O12 132.6(4) . 2_776 ?
O7 Th2 O12 146.1(4) . 2_776 ?
O5 Th2 O12 74.5(4) . 2_776 ?
O12 Th2 O12 62.3(5) 1_545 2_776 ?
O11 Th2 O12 53.7(4) 2_776 2_776 ?
O2W Th2 O12 64.5(4) . 2_776 ?
O3 Th2 P4 95.9(3) 2_666 2_776 ?
O1 Th2 P4 157.5(3) . 2_776 ?
O7 Th2 P4 124.6(3) . 2_776 ?
O5 Th2 P4 73.2(3) . 2_776 ?
O12 Th2 P4 89.2(3) 1_545 2_776 ?
O11 Th2 P4 26.0(3) 2_776 2_776 ?
O2W Th2 P4 75.2(3) . 2_776 ?
O12 Th2 P4 27.6(3) 2_776 2_776 ?
O3 P1 O2 111.3(7) . . ?
O3 P1 O1 110.3(8) . . ?
O2 P1 O1 111.4(7) . . ?
O3 P1 C1 108.2(7) . . ?
O2 P1 C1 107.0(7) . . ?
O1 P1 C1 108.5(7) . . ?
O5 P2 O6 110.9(7) . . ?
O5 P2 O4 111.1(7) . . ?
O6 P2 O4 111.1(8) . . ?
O5 P2 C7 106.7(7) . . ?
O6 P2 C7 108.3(7) . . ?
O4 P2 C7 108.7(7) . . ?
O7 P3 O9 113.0(7) . . ?
O7 P3 O8 112.5(7) . . ?
O9 P3 O8 105.0(7) . . ?
O7 P3 C13 108.5(7) . . ?
O9 P3 C13 108.7(8) . . ?
O8 P3 C13 108.9(7) . . ?
O7 P3 Th1 128.9(6) . 2_676 ?
O9 P3 Th1 59.4(5) . 2_676 ?
O8 P3 Th1 45.6(5) . 2_676 ?
C13 P3 Th1 122.0(5) . 2_676 ?
O10 P4 O12 113.3(7) . . ?
O10 P4 O11 113.8(7) . . ?
O12 P4 O11 104.3(7) . . ?
O10 P4 C19 108.7(8) . . ?
O12 P4 C19 109.1(8) . . ?
O11 P4 C19 107.5(7) . . ?
O10 P4 Th2 129.6(6) . 2_776 ?
O12 P4 Th2 59.3(5) . 2_776 ?
O11 P4 Th2 44.9(5) . 2_776 ?
C19 P4 Th2 120.9(5) . 2_776 ?
P1 O1 Th2 164.1(9) . . ?
P1 O2 Th1 137.2(8) . 1_545 ?
P1 O3 Th2 165.8(8) . 2_666 ?
P2 O4 Th1 161.9(8) . . ?
P2 O5 Th2 138.0(8) . . ?
P2 O6 Th1 166.6(8) . 2_776 ?
P3 O7 Th2 157.0(8) . . ?
P3 O8 Th1 107.9(7) . 2_676 ?
P3 O9 Th1 146.1(8) . . ?
P3 O9 Th1 92.6(6) . 2_676 ?
Th1 O9 Th1 118.8(5) . 2_676 ?
P4 O10 Th1 156.2(8) . . ?
P4 O11 Th2 109.0(7) . 2_776 ?
P4 O12 Th2 146.4(7) . 1_565 ?
P4 O12 Th2 93.1(6) . 2_776 ?
Th2 O12 Th2 117.7(5) 1_565 2_776 ?
C2 C1 C6 120.0 . . ?
C2 C1 P1 120.6(8) . . ?
C6 C1 P1 119.4(8) . . ?
C3 C2 C1 120.0 . . ?
C4 C3 C2 120.0 . . ?
C5 C4 C3 120.0 . . ?
C4 C5 C6 120.0 . . ?
C5 C6 C1 120.0 . . ?
C8 C7 C12 120.0 . . ?
C8 C7 P2 120.9(8) . . ?
C12 C7 P2 119.1(8) . . ?
C9 C8 C7 120.0 . . ?
C8 C9 C10 120.0 . . ?
C9 C10 C11 120.0 . . ?
C12 C11 C10 120.0 . . ?
C11 C12 C7 120.0 . . ?
C14 C13 C18 120.0 . . ?
C14 C13 P3 119.4(9) . . ?
C18 C13 P3 120.6(9) . . ?
C15 C14 C13 120.0 . . ?
C14 C15 C16 120.0 . . ?
C17 C16 C15 120.0 . . ?
C16 C17 C18 120.0 . . ?
C17 C18 C13 120.0 . . ?
C20 C19 C24 120.0 . . ?
C20 C19 P4 119.8(9) . . ?
C24 C19 P4 120.1(9) . . ?
C21 C20 C19 120.0 . . ?
C20 C21 C22 120.0 . . ?
C23 C22 C21 120.0 . . ?
C24 C23 C22 120.0 . . ?
C23 C24 C19 120.0 . . ?

_refine_diff_density_max         7.177
_refine_diff_density_min         -7.762
_refine_diff_density_rms         0.442

####################################################################### 
# 
# 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_ThO7P2C2H8
_database_code_depnum_ccdc_archive 'CCDC 2484186'
loop_
_audit_author_name
_audit_author_address
'Kanamaluru Vidyasagar'
;Indian Institute of Technology Madras
India
;
_audit_update_record             
;
2025-08-30 deposited with the CCDC.	2026-03-02 downloaded from the CCDC.
;
_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            'C2 H0 O7 P2 Th'
_chemical_formula_weight         430.00

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Th Th -7.2400 8.8979 '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'

_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'

_cell_length_a                   9.2626(11)
_cell_length_b                   9.5439(10)
_cell_length_c                   10.4813(11)
_cell_angle_alpha                90.144(4)
_cell_angle_beta                 91.908(4)
_cell_angle_gamma                104.485(4)
_cell_volume                     896.55(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    303(2)
_cell_measurement_reflns_used    9642
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      27.47

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.186
_exptl_crystal_F_000             752
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_min          0.016
_exptl_crystal_size_mid          0.036
_exptl_crystal_size_max          0.064
_exptl_absorpt_coefficient_mu    16.985
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5384
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      303(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            55398
_diffrn_reflns_av_unetI/netI     0.0227
_diffrn_reflns_av_R_equivalents  0.0588
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.944
_diffrn_reflns_theta_max         26.399
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3660
_reflns_number_gt                3320
_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.
 
 _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'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0284P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3660
_refine_ls_number_parameters     217
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0212
_refine_ls_R_factor_gt           0.0185
_refine_ls_wR_factor_ref         0.0508
_refine_ls_wR_factor_gt          0.0501
_refine_ls_goodness_of_fit_ref   1.179
_refine_ls_restrained_S_all      1.179
_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
Th1 Th 0.52118(2) 0.29329(2) 0.08278(2) 0.01964(6) Uani 1 1 d . . . . .
Th2 Th 0.47100(2) 0.78158(2) 0.41645(2) 0.01980(6) Uani 1 1 d . . . . .
P1 P 0.69873(12) 0.51220(10) 0.35464(9) 0.0200(2) Uani 1 1 d . . . . .
P2 P 0.29847(12) 0.91407(10) 0.14417(9) 0.0194(2) Uani 1 1 d . . . . .
P3 P 0.29672(12) 0.47652(10) 0.18967(9) 0.0200(2) Uani 1 1 d . . . . .
P4 P 0.69878(12) 0.06974(10) 0.30744(9) 0.0198(2) Uani 1 1 d . . . . .
O1 O 0.6169(4) 0.6247(3) 0.3902(3) 0.0326(7) Uani 1 1 d . . . . .
O2 O 0.6813(4) 0.4806(3) 0.2104(3) 0.0257(7) Uani 1 1 d . . . . .
O3 O 0.6497(4) 0.3757(3) 0.4305(3) 0.0323(8) Uani 1 1 d . . . . .
O4 O 0.3197(4) 0.8984(3) 0.2888(3) 0.0247(6) Uani 1 1 d . . . . .
O5 O 0.3645(4) 0.8098(3) 0.0707(3) 0.0319(8) Uani 1 1 d . . . . .
O6 O 0.3630(4) 1.0696(3) 0.1060(3) 0.0328(7) Uani 1 1 d . . . . .
O7 O 0.3178(4) 0.5933(3) 0.2894(3) 0.0265(7) Uani 1 1 d . . . . .
O8 O 0.3407(4) 0.3394(3) 0.2337(3) 0.0270(7) Uani 1 1 d . . . . .
O9 O 0.3908(3) 0.5202(3) 0.0711(3) 0.0252(7) Uani 1 1 d . . . . .
O10 O 0.6683(4) 0.1725(3) 0.2079(3) 0.0280(7) Uani 1 1 d . . . . .
O11 O 0.6546(3) -0.0895(3) 0.2660(3) 0.0246(6) Uani 1 1 d . . . . .
O12 O 0.6118(4) 0.0707(3) 0.4300(3) 0.0270(7) Uani 1 1 d . . . . .
O1W O 0.3128(4) 0.2645(3) -0.0802(3) 0.0272(7) Uani 1 1 d . . . . .
O2W O 0.6824(4) 0.8480(3) 0.5790(3) 0.0288(7) Uani 1 1 d . . . . .
C1 C 0.8928(6) 0.5923(7) 0.3925(6) 0.0541(15) Uani 1 1 d . . . . .
C2 C 0.1019(6) 0.8711(7) 0.1065(6) 0.0511(14) Uani 1 1 d . . . . .
C3 C 0.1063(6) 0.4292(6) 0.1359(6) 0.0492(14) Uani 1 1 d . . . . .
C4 C 0.8924(6) 0.1183(6) 0.3503(6) 0.0503(14) Uani 1 1 d . . . . .


_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
Th1 O6 2.286(3) 1_545 ?
Th1 O5 2.303(3) 2_665 ?
Th1 O10 2.362(3) . ?
Th1 O2 2.391(3) . ?
Th1 O9 2.410(3) 2_665 ?
Th1 O8 2.456(3) . ?
Th1 O1W 2.496(3) . ?
Th1 O9 2.732(3) . ?
Th1 P3 3.2557(11) . ?
Th2 O1 2.276(3) . ?
Th2 O3 2.317(3) 2_666 ?
Th2 O7 2.367(3) . ?
Th2 O4 2.379(3) . ?
Th2 O12 2.403(3) 2_666 ?
Th2 O11 2.456(3) 1_565 ?
Th2 O2W 2.508(3) . ?
Th2 O12 2.742(3) 1_565 ?
Th2 P4 3.2548(11) 1_565 ?
P1 O3 1.506(3) . ?
P1 O1 1.513(3) . ?
P1 O2 1.536(3) . ?
P1 C1 1.799(6) . ?
P2 O5 1.513(3) . ?
P2 O6 1.515(3) . ?
P2 O4 1.535(3) . ?
P2 C2 1.794(5) . ?
P3 O7 1.499(3) . ?
P3 O8 1.533(3) . ?
P3 O9 1.540(3) . ?
P3 C3 1.780(5) . ?
P4 O10 1.501(3) . ?
P4 O11 1.530(3) . ?
P4 O12 1.541(3) . ?
P4 C4 1.779(6) . ?

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
O6 Th1 O5 87.09(11) 1_545 2_665 ?
O6 Th1 O10 77.70(11) 1_545 . ?
O5 Th1 O10 77.98(10) 2_665 . ?
O6 Th1 O2 139.53(10) 1_545 . ?
O5 Th1 O2 115.92(12) 2_665 . ?
O10 Th1 O2 75.60(10) . . ?
O6 Th1 O9 142.89(10) 1_545 2_665 ?
O5 Th1 O9 73.90(10) 2_665 2_665 ?
O10 Th1 O9 126.69(11) . 2_665 ?
O2 Th1 O9 77.44(9) . 2_665 ?
O6 Th1 O8 77.00(10) 1_545 . ?
O5 Th1 O8 163.24(11) 2_665 . ?
O10 Th1 O8 103.34(10) . . ?
O2 Th1 O8 80.23(10) . . ?
O9 Th1 O8 116.20(9) 2_665 . ?
O6 Th1 O1W 71.70(10) 1_545 . ?
O5 Th1 O1W 84.78(11) 2_665 . ?
O10 Th1 O1W 145.47(9) . . ?
O2 Th1 O1W 138.88(9) . . ?
O9 Th1 O1W 75.01(10) 2_665 . ?
O8 Th1 O1W 85.21(10) . . ?
O6 Th1 O9 115.97(10) 1_545 . ?
O5 Th1 O9 131.08(9) 2_665 . ?
O10 Th1 O9 145.81(9) . . ?
O2 Th1 O9 74.84(10) . . ?
O9 Th1 O9 61.79(11) 2_665 . ?
O8 Th1 O9 54.83(8) . . ?
O1W Th1 O9 65.40(9) . . ?
O6 Th1 P3 96.23(9) 1_545 . ?
O5 Th1 P3 155.82(8) 2_665 . ?
O10 Th1 P3 126.16(7) . . ?
O2 Th1 P3 76.25(8) . . ?
O9 Th1 P3 89.70(7) 2_665 . ?
O8 Th1 P3 26.73(6) . . ?
O1W Th1 P3 73.69(7) . . ?
O9 Th1 P3 28.11(6) . . ?
O1 Th2 O3 86.66(11) . 2_666 ?
O1 Th2 O7 76.54(11) . . ?
O3 Th2 O7 77.98(10) 2_666 . ?
O1 Th2 O4 138.49(10) . . ?
O3 Th2 O4 116.39(12) 2_666 . ?
O7 Th2 O4 75.54(10) . . ?
O1 Th2 O12 144.00(11) . 2_666 ?
O3 Th2 O12 74.05(10) 2_666 2_666 ?
O7 Th2 O12 126.42(11) . 2_666 ?
O4 Th2 O12 77.45(9) . 2_666 ?
O1 Th2 O11 77.69(10) . 1_565 ?
O3 Th2 O11 163.44(11) 2_666 1_565 ?
O7 Th2 O11 103.19(10) . 1_565 ?
O4 Th2 O11 79.51(10) . 1_565 ?
O12 Th2 O11 116.15(9) 2_666 1_565 ?
O1 Th2 O2W 72.71(11) . . ?
O3 Th2 O2W 85.38(11) 2_666 . ?
O7 Th2 O2W 145.71(10) . . ?
O4 Th2 O2W 138.61(9) . . ?
O12 Th2 O2W 75.63(10) 2_666 . ?
O11 Th2 O2W 84.84(10) 1_565 . ?
O1 Th2 O12 117.13(11) . 1_565 ?
O3 Th2 O12 131.20(9) 2_666 1_565 ?
O7 Th2 O12 145.64(9) . 1_565 ?
O4 Th2 O12 74.57(10) . 1_565 ?
O12 Th2 O12 61.83(12) 2_666 1_565 ?
O11 Th2 O12 54.80(8) 1_565 1_565 ?
O2W Th2 O12 65.15(9) . 1_565 ?
O1 Th2 P4 97.95(8) . 1_565 ?
O3 Th2 P4 156.76(8) 2_666 1_565 ?
O7 Th2 P4 125.26(7) . 1_565 ?
O4 Th2 P4 74.53(8) . 1_565 ?
O12 Th2 P4 89.60(7) 2_666 1_565 ?
O11 Th2 P4 26.68(6) 1_565 1_565 ?
O2W Th2 P4 74.44(7) . 1_565 ?
O12 Th2 P4 28.15(6) 1_565 1_565 ?
O3 P1 O1 112.11(18) . . ?
O3 P1 O2 111.44(16) . . ?
O1 P1 O2 110.42(17) . . ?
O3 P1 C1 108.6(3) . . ?
O1 P1 C1 105.9(3) . . ?
O2 P1 C1 108.1(2) . . ?
O5 P2 O6 111.95(18) . . ?
O5 P2 O4 111.44(16) . . ?
O6 P2 O4 110.00(17) . . ?
O5 P2 C2 107.9(2) . . ?
O6 P2 C2 107.5(2) . . ?
O4 P2 C2 107.9(2) . . ?
O7 P3 O8 114.77(16) . . ?
O7 P3 O9 114.25(17) . . ?
O8 P3 O9 102.79(16) . . ?
O7 P3 C3 108.7(2) . . ?
O8 P3 C3 109.0(2) . . ?
O9 P3 C3 107.0(2) . . ?
O7 P3 Th1 132.05(14) . . ?
O8 P3 Th1 46.11(11) . . ?
O9 P3 Th1 56.68(11) . . ?
C3 P3 Th1 119.1(2) . . ?
O10 P4 O11 114.44(16) . . ?
O10 P4 O12 113.56(17) . . ?
O11 P4 O12 103.17(16) . . ?
O10 P4 C4 108.8(2) . . ?
O11 P4 C4 108.6(2) . . ?
O12 P4 C4 107.9(2) . . ?
O10 P4 Th2 128.50(14) . 1_545 ?
O11 P4 Th2 46.13(11) . 1_545 ?
O12 P4 Th2 57.11(11) . 1_545 ?
C4 P4 Th2 122.4(2) . 1_545 ?
P1 O1 Th2 171.1(2) . . ?
P1 O2 Th1 133.50(17) . . ?
P1 O3 Th2 159.36(19) . 2_666 ?
P2 O4 Th2 133.26(17) . . ?
P2 O5 Th1 163.05(18) . 2_665 ?
P2 O6 Th1 162.7(2) . 1_565 ?
P3 O7 Th2 151.7(2) . . ?
P3 O8 Th1 107.16(14) . . ?
P3 O9 Th1 145.86(16) . 2_665 ?
P3 O9 Th1 95.21(12) . . ?
Th1 O9 Th1 118.21(11) 2_665 . ?
P4 O10 Th1 156.3(2) . . ?
P4 O11 Th2 107.18(14) . 1_545 ?
P4 O12 Th2 145.63(16) . 2_666 ?
P4 O12 Th2 94.74(12) . 1_545 ?
Th2 O12 Th2 118.17(12) 2_666 1_545 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 P1 O2 Th1 26.5(3) . . . . ?
O1 P1 O2 Th1 -98.8(2) . . . . ?
C1 P1 O2 Th1 145.8(3) . . . . ?
O1 P1 O3 Th2 -7.0(6) . . . 2_666 ?
O2 P1 O3 Th2 -131.3(5) . . . 2_666 ?
C1 P1 O3 Th2 109.7(6) . . . 2_666 ?
O5 P2 O4 Th2 14.0(3) . . . . ?
O6 P2 O4 Th2 -110.8(2) . . . . ?
C2 P2 O4 Th2 132.2(3) . . . . ?
O6 P2 O5 Th1 -22.9(8) . . . 2_665 ?
O4 P2 O5 Th1 -146.6(7) . . . 2_665 ?
C2 P2 O5 Th1 95.2(8) . . . 2_665 ?
O5 P2 O6 Th1 -73.2(7) . . . 1_565 ?
O4 P2 O6 Th1 51.3(7) . . . 1_565 ?
C2 P2 O6 Th1 168.5(6) . . . 1_565 ?
O8 P3 O7 Th2 74.3(4) . . . . ?
O9 P3 O7 Th2 -44.0(4) . . . . ?
C3 P3 O7 Th2 -163.4(4) . . . . ?
Th1 P3 O7 Th2 22.1(5) . . . . ?
O7 P3 O8 Th1 -125.42(17) . . . . ?
O9 P3 O8 Th1 -0.77(19) . . . . ?
C3 P3 O8 Th1 112.5(2) . . . . ?
O7 P3 O9 Th1 -43.0(4) . . . 2_665 ?
O8 P3 O9 Th1 -168.0(3) . . . 2_665 ?
C3 P3 O9 Th1 77.4(4) . . . 2_665 ?
Th1 P3 O9 Th1 -168.6(4) . . . 2_665 ?
O7 P3 O9 Th1 125.66(15) . . . . ?
O8 P3 O9 Th1 0.66(16) . . . . ?
C3 P3 O9 Th1 -114.0(2) . . . . ?
O11 P4 O10 Th1 76.9(5) . . . . ?
O12 P4 O10 Th1 -41.3(5) . . . . ?
C4 P4 O10 Th1 -161.4(4) . . . . ?
Th2 P4 O10 Th1 24.5(5) 1_545 . . . ?
O10 P4 O11 Th2 -120.77(17) . . . 1_545 ?
O12 P4 O11 Th2 3.09(19) . . . 1_545 ?
C4 P4 O11 Th2 117.4(2) . . . 1_545 ?
O10 P4 O12 Th2 -42.1(4) . . . 2_666 ?
O11 P4 O12 Th2 -166.5(3) . . . 2_666 ?
C4 P4 O12 Th2 78.7(4) . . . 2_666 ?
Th2 P4 O12 Th2 -163.8(4) 1_545 . . 2_666 ?
O10 P4 O12 Th2 121.79(15) . . . 1_545 ?
O11 P4 O12 Th2 -2.65(16) . . . 1_545 ?
C4 P4 O12 Th2 -117.5(2) . . . 1_545 ?

_refine_diff_density_max         2.672
_refine_diff_density_min         -0.769
_refine_diff_density_rms         0.180

####################################################################### 
# 
# 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_CeO6P2C2H5
_database_code_depnum_ccdc_archive 'CCDC 2483859'
loop_
_audit_author_name
_audit_author_address
'Kanamaluru Vidyasagar'
;Indian Institute of Technology Madras
India
;
_audit_update_record             
;
2025-08-30 deposited with the CCDC.	2026-03-02 downloaded from the CCDC.
;

_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            'C2 H4 Ce O6 P2'
_chemical_formula_weight         326.11

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   8.3996(4)
_cell_length_b                   8.6999(4)
_cell_length_c                   10.6890(5)
_cell_angle_alpha                69.159(2)
_cell_angle_beta                 69.445(2)
_cell_angle_gamma                83.358(2)
_cell_volume                     683.49(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    8117
_cell_measurement_theta_min      3.62
_cell_measurement_theta_max      25.31

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.169
_exptl_crystal_F_000             608
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.078
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.007
_exptl_absorpt_coefficient_mu    7.105
_shelx_estimated_absorpt_T_min   0.607
_shelx_estimated_absorpt_T_max   0.952
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6254
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28036
_diffrn_reflns_av_unetI/netI     0.1274
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.590
_diffrn_reflns_theta_max         27.361
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             28036
_reflns_number_gt                18792
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component 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)+(0.0286P)²+1.7633P] 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_number_reflns         28036
_refine_ls_number_parameters     200
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1107
_refine_ls_R_factor_gt           0.0656
_refine_ls_wR_factor_ref         0.1316
_refine_ls_wR_factor_gt          0.1160
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.014
_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 0.75310(11) 0.94116(10) -0.23732(10) 0.0077(2) Uani 1 1 d . . . . .
Ce2 Ce 0.25182(11) 0.01723(10) 0.74101(10) 0.0077(2) Uani 1 1 d . . . . .
P1 P 0.4936(5) 0.7752(5) 0.1379(5) 0.0085(9) Uani 1 1 d . . . . .
P2 P 0.4952(5) 0.2454(5) 0.3777(5) 0.0085(9) Uani 1 1 d . . . . .
P3 P 0.0014(5) 0.2516(5) 0.9815(5) 0.0086(9) Uani 1 1 d . . . . .
P4 P 1.0023(5) 0.7606(5) -0.5062(5) 0.0080(9) Uani 1 1 d . . . . .
O1 O 0.5992(14) 0.7644(12) -0.0055(12) 0.011(2) Uani 1 1 d . . . . .
O2 O 0.5388(14) 0.9177(11) 0.1726(12) 0.010(2) Uani 1 1 d . . . . .
O3 O 0.3015(14) 0.8051(12) 0.1514(13) 0.012(3) Uani 1 1 d . . . . .
O4 O 0.3933(14) 0.2359(12) 0.5265(13) 0.013(2) Uani 1 1 d . U . . .
O5 O 0.4530(14) 0.1090(12) 0.3334(13) 0.013(3) Uani 1 1 d . . . . .
O6 O 0.6898(14) 0.2234(12) 0.3554(13) 0.013(3) Uani 1 1 d . . . . .
O7 O 0.1004(14) 0.2066(13) 0.8535(13) 0.013(3) Uani 1 1 d . . . . .
O8 O 0.0345(14) 0.1451(12) 1.1190(12) 0.012(2) Uani 1 1 d . . . . .
O9 O -0.1946(13) 0.2273(12) 1.0210(13) 0.012(3) Uani 1 1 d . . . . .
O10 O 0.8969(13) 0.7462(12) -0.3544(13) 0.012(3) Uani 1 1 d . . . . .
O11 O 0.9594(14) 0.9118(12) -0.6184(12) 0.011(2) Uani 1 1 d . . . . .
O12 O 1.1960(14) 0.7857(12) -0.5369(13) 0.013(3) Uani 1 1 d . . . . .
C1 C 0.507(2) 0.5878(17) 0.2744(18) 0.011(3) Uani 1 1 d . . . . .
H1A H 0.621127 0.577958 0.279578 0.014 Uiso 1 1 calc R U . . .
H1B H 0.428661 0.591662 0.364890 0.014 Uiso 1 1 calc R U . . .
C2 C 0.467(2) 0.4376(17) 0.2503(19) 0.012(4) Uani 1 1 d . . . . .
H2A H 0.538909 0.439543 0.156235 0.015 Uiso 1 1 calc R U . . .
H2B H 0.349790 0.443988 0.252601 0.015 Uiso 1 1 calc R U . . .
C3 C 0.045(2) 0.4643(18) 0.9402(18) 0.014(3) Uani 1 1 d . U . . .
H3A H 0.166848 0.478179 0.913976 0.017 Uiso 1 1 calc R U . . .
H3B H 0.013090 0.528420 0.857857 0.017 Uiso 1 1 calc R U . . .
C4 C 0.978(2) 0.5836(16) -0.5492(18) 0.011(3) Uani 1 1 d . . . . .
H4A H 0.861333 0.578384 -0.544708 0.013 Uiso 1 1 calc R U . . .
H4B H 1.050410 0.598901 -0.646230 0.013 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
Ce1 O1 2.382(11) . ?
Ce1 O10 2.424(11) . ?
Ce1 O8 2.439(11) 2_666 ?
Ce1 O5 2.447(10) 2_665 ?
Ce1 O11 2.558(11) 2_774 ?
Ce1 O2 2.591(11) 2_675 ?
Ce1 O3 2.615(10) 2_675 ?
Ce1 O12 2.662(12) 2_774 ?
Ce1 P1 3.263(4) 2_675 ?
Ce1 P4 3.269(4) 2_774 ?
Ce2 O7 2.373(10) . ?
Ce2 O4 2.407(11) . ?
Ce2 O2 2.451(10) 2_666 ?
Ce2 O11 2.459(11) 2_665 ?
Ce2 O5 2.568(11) 2_656 ?
Ce2 O6 2.575(10) 2_656 ?
Ce2 O9 2.599(12) 2_557 ?
Ce2 O8 2.602(10) 2_557 ?
Ce2 P2 3.223(4) 2_656 ?
Ce2 P3 3.252(4) 2_557 ?
P1 O1 1.508(12) . ?
P1 O2 1.534(10) . ?
P1 O3 1.569(11) . ?
P1 C1 1.784(16) . ?
P2 O4 1.495(12) . ?
P2 O5 1.540(10) . ?
P2 O6 1.566(11) . ?
P2 C2 1.796(16) . ?
P3 O7 1.491(12) . ?
P3 O8 1.534(12) . ?
P3 O9 1.569(11) . ?
P3 C3 1.794(15) . ?
P4 O10 1.518(12) . ?
P4 O11 1.539(11) . ?
P4 O12 1.568(11) . ?
P4 C4 1.807(14) . ?
C1 C2 1.515(18) . ?
C3 C3 1.54(3) 2_567 ?
C4 C4 1.55(3) 2_764 ?

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 O10 102.1(3) . . ?
O1 Ce1 O8 76.0(4) . 2_666 ?
O10 Ce1 O8 83.1(4) . 2_666 ?
O1 Ce1 O5 91.2(4) . 2_665 ?
O10 Ce1 O5 76.8(4) . 2_665 ?
O8 Ce1 O5 153.4(3) 2_666 2_665 ?
O1 Ce1 O11 141.3(4) . 2_774 ?
O10 Ce1 O11 80.5(3) . 2_774 ?
O8 Ce1 O11 65.9(3) 2_666 2_774 ?
O5 Ce1 O11 126.2(4) 2_665 2_774 ?
O1 Ce1 O2 75.9(4) . 2_675 ?
O10 Ce1 O2 140.5(3) . 2_675 ?
O8 Ce1 O2 132.2(4) 2_666 2_675 ?
O5 Ce1 O2 63.9(3) 2_665 2_675 ?
O11 Ce1 O2 125.9(3) 2_774 2_675 ?
O1 Ce1 O3 91.4(4) . 2_675 ?
O10 Ce1 O3 161.0(3) . 2_675 ?
O8 Ce1 O3 87.3(3) 2_666 2_675 ?
O5 Ce1 O3 116.7(3) 2_665 2_675 ?
O11 Ce1 O3 80.7(3) 2_774 2_675 ?
O2 Ce1 O3 55.7(3) 2_675 2_675 ?
O1 Ce1 O12 154.8(3) . 2_774 ?
O10 Ce1 O12 99.5(4) . 2_774 ?
O8 Ce1 O12 119.8(3) 2_666 2_774 ?
O5 Ce1 O12 81.0(3) 2_665 2_774 ?
O11 Ce1 O12 55.6(3) 2_774 2_774 ?
O2 Ce1 O12 79.1(3) 2_675 2_774 ?
O3 Ce1 O12 71.4(3) 2_675 2_774 ?
O1 Ce1 P1 83.9(3) . 2_675 ?
O10 Ce1 P1 165.1(3) . 2_675 ?
O8 Ce1 P1 111.7(3) 2_666 2_675 ?
O5 Ce1 P1 89.5(3) 2_665 2_675 ?
O11 Ce1 P1 103.5(2) 2_774 2_675 ?
O2 Ce1 P1 27.4(2) 2_675 2_675 ?
O3 Ce1 P1 28.3(2) 2_675 2_675 ?
O12 Ce1 P1 72.2(2) 2_774 2_675 ?
O1 Ce1 P4 161.2(3) . 2_774 ?
O10 Ce1 P4 90.7(3) . 2_774 ?
O8 Ce1 P4 92.1(3) 2_666 2_774 ?
O5 Ce1 P4 105.2(3) 2_665 2_774 ?
O11 Ce1 P4 27.3(3) 2_774 2_774 ?
O2 Ce1 P4 102.9(2) 2_675 2_774 ?
O3 Ce1 P4 73.3(3) 2_675 2_774 ?
O12 Ce1 P4 28.4(2) 2_774 2_774 ?
P1 Ce1 P4 87.15(10) 2_675 2_774 ?
O7 Ce2 O4 91.9(4) . . ?
O7 Ce2 O2 78.4(4) . 2_666 ?
O4 Ce2 O2 83.7(4) . 2_666 ?
O7 Ce2 O11 84.1(4) . 2_665 ?
O4 Ce2 O11 77.7(4) . 2_665 ?
O2 Ce2 O11 154.0(3) 2_666 2_665 ?
O7 Ce2 O5 142.3(3) . 2_656 ?
O4 Ce2 O5 79.7(4) . 2_656 ?
O2 Ce2 O5 64.3(3) 2_666 2_656 ?
O11 Ce2 O5 128.6(4) 2_665 2_656 ?
O7 Ce2 O6 160.1(3) . 2_656 ?
O4 Ce2 O6 99.6(4) . 2_656 ?
O2 Ce2 O6 118.8(3) 2_666 2_656 ?
O11 Ce2 O6 82.6(3) 2_665 2_656 ?
O5 Ce2 O6 56.7(3) 2_656 2_656 ?
O7 Ce2 O9 93.4(4) . 2_557 ?
O4 Ce2 O9 161.8(4) . 2_557 ?
O2 Ce2 O9 80.4(3) 2_666 2_557 ?
O11 Ce2 O9 120.1(3) 2_665 2_557 ?
O5 Ce2 O9 85.5(4) 2_656 2_557 ?
O6 Ce2 O9 80.6(3) 2_656 2_557 ?
O7 Ce2 O8 81.9(3) . 2_557 ?
O4 Ce2 O8 142.6(4) . 2_557 ?
O2 Ce2 O8 130.1(4) 2_666 2_557 ?
O11 Ce2 O8 64.9(3) 2_665 2_557 ?
O5 Ce2 O8 125.8(3) 2_656 2_557 ?
O6 Ce2 O8 79.1(3) 2_656 2_557 ?
O9 Ce2 O8 55.5(3) 2_557 2_557 ?
O7 Ce2 P2 169.0(3) . 2_656 ?
O4 Ce2 P2 90.0(3) . 2_656 ?
O2 Ce2 P2 91.1(3) 2_666 2_656 ?
O11 Ce2 P2 106.8(3) 2_665 2_656 ?
O5 Ce2 P2 28.0(2) 2_656 2_656 ?
O6 Ce2 P2 28.6(2) 2_656 2_656 ?
O9 Ce2 P2 81.6(3) 2_557 2_656 ?
O8 Ce2 P2 103.0(2) 2_557 2_656 ?
O7 Ce2 P3 83.5(3) . 2_557 ?
O4 Ce2 P3 169.7(3) . 2_557 ?
O2 Ce2 P3 104.3(3) 2_666 2_557 ?
O11 Ce2 P3 92.6(3) 2_665 2_557 ?
O5 Ce2 P3 109.5(3) 2_656 2_557 ?
O6 Ce2 P3 82.4(3) 2_656 2_557 ?
O9 Ce2 P3 28.4(2) 2_557 2_557 ?
O8 Ce2 P3 27.6(3) 2_557 2_557 ?
P2 Ce2 P3 96.28(10) 2_656 2_557 ?
O1 P1 O2 115.7(6) . . ?
O1 P1 O3 111.5(7) . . ?
O2 P1 O3 103.2(6) . . ?
O1 P1 C1 109.9(7) . . ?
O2 P1 C1 108.2(7) . . ?
O3 P1 C1 107.9(7) . . ?
O1 P1 Ce1 133.0(5) . 2_675 ?
O2 P1 Ce1 51.1(4) . 2_675 ?
O3 P1 Ce1 52.2(4) . 2_675 ?
C1 P1 Ce1 117.0(6) . 2_675 ?
O4 P2 O5 114.2(6) . . ?
O4 P2 O6 112.0(7) . . ?
O5 P2 O6 103.6(6) . . ?
O4 P2 C2 111.9(7) . . ?
O5 P2 C2 106.6(7) . . ?
O6 P2 C2 108.1(7) . . ?
O4 P2 Ce2 130.5(5) . 2_656 ?
O5 P2 Ce2 51.6(4) . 2_656 ?
O6 P2 Ce2 52.0(4) . 2_656 ?
C2 P2 Ce2 117.6(6) . 2_656 ?
O7 P3 O8 115.2(7) . . ?
O7 P3 O9 111.4(6) . . ?
O8 P3 O9 102.7(6) . . ?
O7 P3 C3 107.4(7) . . ?
O8 P3 C3 110.9(7) . . ?
O9 P3 C3 109.2(7) . . ?
O7 P3 Ce2 120.0(4) . 2_557 ?
O8 P3 Ce2 51.9(4) . 2_557 ?
O9 P3 Ce2 52.0(4) . 2_557 ?
C3 P3 Ce2 132.5(6) . 2_557 ?
O10 P4 O11 113.7(6) . . ?
O10 P4 O12 111.6(6) . . ?
O11 P4 O12 103.4(6) . . ?
O10 P4 C4 112.6(7) . . ?
O11 P4 C4 106.3(7) . . ?
O12 P4 C4 108.6(7) . . ?
O10 P4 Ce1 130.8(4) . 2_774 ?
O11 P4 Ce1 49.7(4) . 2_774 ?
O12 P4 Ce1 53.8(4) . 2_774 ?
C4 P4 Ce1 116.5(6) . 2_774 ?
P1 O1 Ce1 139.2(6) . . ?
P1 O2 Ce2 138.7(6) . 2_666 ?
P1 O2 Ce1 101.5(5) . 2_675 ?
Ce2 O2 Ce1 115.3(4) 2_666 2_675 ?
P1 O3 Ce1 99.5(5) . 2_675 ?
P2 O4 Ce2 134.5(6) . . ?
P2 O5 Ce1 137.9(6) . 2_665 ?
P2 O5 Ce2 100.4(5) . 2_656 ?
Ce1 O5 Ce2 116.3(4) 2_665 2_656 ?
P2 O6 Ce2 99.3(5) . 2_656 ?
P3 O7 Ce2 152.5(7) . . ?
P3 O8 Ce1 145.1(6) . 2_666 ?
P3 O8 Ce2 100.5(5) . 2_557 ?
Ce1 O8 Ce2 114.0(4) 2_666 2_557 ?
P3 O9 Ce2 99.6(5) . 2_557 ?
P4 O10 Ce1 134.5(6) . . ?
P4 O11 Ce2 136.9(6) . 2_665 ?
P4 O11 Ce1 103.0(5) . 2_774 ?
Ce2 O11 Ce1 114.9(4) 2_665 2_774 ?
P4 O12 Ce1 97.9(5) . 2_774 ?
C2 C1 P1 112.9(11) . . ?
C1 C2 P2 114.3(11) . . ?
C3 C3 P3 115.7(15) 2_567 . ?
C4 C4 P4 114.8(14) 2_764 . ?

_refine_diff_density_max         2.671
_refine_diff_density_min         -2.643
_refine_diff_density_rms         0.274

####################################################################### 
# 
# 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_ThO3PCH3F2
_database_code_depnum_ccdc_archive 'CCDC 2483860'
loop_
_audit_author_name
_audit_author_address
'Kanamaluru Vidyasagar'
;Indian Institute of Technology Madras
India
;
_audit_update_record             
;
2025-08-30 deposited with the CCDC.	2026-03-02 downloaded from the CCDC.
;

_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            'C2 H6 F4 O6 P2 Th2'
_chemical_formula_weight         728.09

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Th Th -7.2400 8.8979 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 2/m'
_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'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   26.7473(16)
_cell_length_b                   4.1884(2)
_cell_length_c                   4.6017(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.001(2)
_cell_angle_gamma                90
_cell_volume                     515.52(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    299(2)
_cell_measurement_reflns_used    8192
_cell_measurement_theta_min      4.57
_cell_measurement_theta_max      33.19

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.690
_exptl_crystal_F_000             624
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.074
_exptl_crystal_size_min          0.013
_exptl_absorpt_coefficient_mu    29.193
_shelx_estimated_absorpt_T_min   0.142
_shelx_estimated_absorpt_T_max   0.703
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1838
_exptl_absorpt_correction_T_max  0.4954
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      299(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4903
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_theta_min         3.046
_diffrn_reflns_theta_max         25.429
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             551
_reflns_number_gt                547
_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.
 
 _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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component 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)+88.8706P] 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_number_reflns         551
_refine_ls_number_parameters     47
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0353
_refine_ls_wR_factor_ref         0.0981
_refine_ls_wR_factor_gt          0.0890
_refine_ls_goodness_of_fit_ref   1.353
_refine_ls_restrained_S_all      1.316
_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
Th01 Th 0.56538(4) 1.000000 0.7457(5) 0.0083(3) Uani 1 2 d S T P . .
P1 P 0.6355(2) 0.500000 0.251(5) 0.0219(16) Uani 1 2 d S T P . .
O1 O 0.5974(9) 0.500000 0.040(5) 0.023(5) Uani 1 2 d S TU P . .
O2 O 0.6301(5) 0.800(4) 0.477(3) 0.019(3) Uani 1 1 d . U . . .
C1 C 0.6983(14) 0.500000 0.145(8) 0.031(9) Uani 1 2 d S TU P . .
H1A H 0.719258 0.500000 0.314081 0.047 Uiso 1 2 calc R U P . .
H1B H 0.705060 0.312855 0.030825 0.047 Uiso 0.5 1 calc R U P . .
H1C H 0.705060 0.687145 0.030825 0.047 Uiso 0.5 1 calc R U P . .
F1 F 0.4731(5) 1.000000 0.732(7) 0.010(3) Uani 1 2 d S TU P . .
F2 F 0.5326(7) 0.500000 0.868(4) 0.013(4) Uani 1 2 d S TU P . .


_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
Th01 O2 2.285(15) . ?
Th01 O2 2.285(15) 6_575 ?
Th01 F2 2.339(8) 1_565 ?
Th01 F2 2.339(8) . ?
Th01 F1 2.43(3) 5_676 ?
Th01 F1 2.469(12) . ?
Th01 F1 2.61(3) 5_677 ?
Th01 O1 2.636(14) 1_566 ?
Th01 O1 2.636(14) 1_556 ?
Th01 Th01 4.165(3) 5_676 ?
Th01 Th01 4.1884(2) 1_545 ?
Th01 Th01 4.1884(2) 1_565 ?
P1 O1 1.41(3) . ?
P1 O2 1.64(2) 6_565 ?
P1 O2 1.64(2) . ?
P1 C1 1.75(4) . ?
O2 O2 1.68(4) 6_575 ?

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 Th01 O2 43.0(9) . 6_575 ?
O2 Th01 F2 137.9(6) . 1_565 ?
O2 Th01 F2 94.9(6) 6_575 1_565 ?
O2 Th01 F2 94.9(6) . . ?
O2 Th01 F2 137.9(6) 6_575 . ?
F2 Th01 F2 127.1(8) 1_565 . ?
O2 Th01 F1 80.3(5) . 5_676 ?
O2 Th01 F1 80.3(5) 6_575 5_676 ?
F2 Th01 F1 93.4(4) 1_565 5_676 ?
F2 Th01 F1 93.4(4) . 5_676 ?
O2 Th01 F1 138.0(7) . . ?
O2 Th01 F1 138.0(7) 6_575 . ?
F2 Th01 F1 68.3(4) 1_565 . ?
F2 Th01 F1 68.3(4) . . ?
F1 Th01 F1 63.5(11) 5_676 . ?
O2 Th01 F1 142.6(5) . 5_677 ?
O2 Th01 F1 142.6(5) 6_575 5_677 ?
F2 Th01 F1 68.4(4) 1_565 5_677 ?
F2 Th01 F1 68.4(4) . 5_677 ?
F1 Th01 F1 131.8(5) 5_676 5_677 ?
F1 Th01 F1 68.2(10) . 5_677 ?
O2 Th01 O1 108.9(7) . 1_566 ?
O2 Th01 O1 74.9(6) 6_575 1_566 ?
F2 Th01 O1 44.5(6) 1_565 1_566 ?
F2 Th01 O1 135.2(6) . 1_566 ?
F1 Th01 O1 127.0(4) 5_676 1_566 ?
F1 Th01 O1 109.7(6) . 1_566 ?
F1 Th01 O1 69.9(5) 5_677 1_566 ?
O2 Th01 O1 74.9(6) . 1_556 ?
O2 Th01 O1 108.9(7) 6_575 1_556 ?
F2 Th01 O1 135.2(6) 1_565 1_556 ?
F2 Th01 O1 44.5(6) . 1_556 ?
F1 Th01 O1 127.0(4) 5_676 1_556 ?
F1 Th01 O1 109.7(6) . 1_556 ?
F1 Th01 O1 69.9(5) 5_677 1_556 ?
O1 Th01 O1 105.2(8) 1_566 1_556 ?
O2 Th01 Th01 110.0(4) . 5_676 ?
O2 Th01 Th01 110.0(4) 6_575 5_676 ?
F2 Th01 Th01 79.4(4) 1_565 5_676 ?
F2 Th01 Th01 79.4(4) . 5_676 ?
F1 Th01 Th01 32.1(4) 5_676 5_676 ?
F1 Th01 Th01 31.5(7) . 5_676 ?
F1 Th01 Th01 99.7(4) 5_677 5_676 ?
O1 Th01 Th01 123.4(4) 1_566 5_676 ?
O1 Th01 Th01 123.4(4) 1_556 5_676 ?
O2 Th01 Th01 68.5(4) . 1_545 ?
O2 Th01 Th01 111.5(4) 6_575 1_545 ?
F2 Th01 Th01 153.5(4) 1_565 1_545 ?
F2 Th01 Th01 26.5(4) . 1_545 ?
F1 Th01 Th01 90.000(3) 5_676 1_545 ?
F1 Th01 Th01 90.001(3) . 1_545 ?
F1 Th01 Th01 90.000(2) 5_677 1_545 ?
O1 Th01 Th01 142.6(4) 1_566 1_545 ?
O1 Th01 Th01 37.4(4) 1_556 1_545 ?
Th01 Th01 Th01 90.0 5_676 1_545 ?
O2 Th01 Th01 111.5(4) . 1_565 ?
O2 Th01 Th01 68.5(4) 6_575 1_565 ?
F2 Th01 Th01 26.5(4) 1_565 1_565 ?
F2 Th01 Th01 153.5(4) . 1_565 ?
F1 Th01 Th01 90.000(3) 5_676 1_565 ?
F1 Th01 Th01 90.001(3) . 1_565 ?
F1 Th01 Th01 90.000(3) 5_677 1_565 ?
O1 Th01 Th01 37.4(4) 1_566 1_565 ?
O1 Th01 Th01 142.6(4) 1_556 1_565 ?
Th01 Th01 Th01 90.0 5_676 1_565 ?
Th01 Th01 Th01 180.0 1_545 1_565 ?
O1 P1 O2 112.0(8) . 6_565 ?
O1 P1 O2 112.0(8) . . ?
O2 P1 O2 100.1(17) 6_565 . ?
O1 P1 C1 120(2) . . ?
O2 P1 C1 105.3(10) 6_565 . ?
O2 P1 C1 105.3(10) . . ?
P1 O1 Th01 126.1(5) . 1_544 ?
P1 O1 Th01 126.1(5) . 1_554 ?
Th01 O1 Th01 105.2(8) 1_544 1_554 ?
P1 O2 O2 140.1(9) . 6_575 ?
P1 O2 Th01 133.8(9) . . ?
O2 O2 Th01 68.5(4) 6_575 . ?
Th01 F1 Th01 116.5(11) 5_676 . ?
Th01 F1 Th01 131.8(5) 5_676 5_677 ?
Th01 F1 Th01 111.8(10) . 5_677 ?
Th01 F2 Th01 127.1(8) . 1_545 ?

_refine_diff_density_max         4.534
_refine_diff_density_min         -2.374
_refine_diff_density_rms         0.546

####################################################################### 
# 
# 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_ThO7P2C2H7F
_database_code_depnum_ccdc_archive 'CCDC 2483861'
loop_
_audit_author_name
_audit_author_address
'Kanamaluru Vidyasagar'
;Indian Institute of Technology Madras
India
;
_audit_update_record             
;
2025-08-30 deposited with the CCDC.	2026-03-02 downloaded from the CCDC.
;

_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            'C2 H7 F O7 P2 Th'
_chemical_formula_weight         456.06

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Th Th -7.2400 8.8979 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   10.1566(2)
_cell_length_b                   9.0019(2)
_cell_length_c                   10.5609(3)
_cell_angle_alpha                90
_cell_angle_beta                 115.4450(10)
_cell_angle_gamma                90
_cell_volume                     871.91(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3702
_cell_measurement_theta_min      3.11
_cell_measurement_theta_max      27.11

_exptl_crystal_description       Block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.474
_exptl_crystal_F_000             816
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_min          0.08
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_max          0.12
_exptl_absorpt_coefficient_mu    17.491
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.4846
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7969
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.327
_diffrn_reflns_theta_max         26.386
_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             1782
_reflns_number_gt                1607
_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.
 
 _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'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0036P)²+1.5161P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00608(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1782
_refine_ls_number_parameters     130
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0209
_refine_ls_R_factor_gt           0.0172
_refine_ls_wR_factor_ref         0.0321
_refine_ls_wR_factor_gt          0.0310
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.002
_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
Th1 Th 0.47001(2) 1.07763(2) 0.16515(2) 0.00743(7) Uani 1 1 d . . . . .
P1 P 0.81335(12) 0.92700(13) 0.19806(12) 0.0100(2) Uani 1 1 d . . . . .
P2 P 0.31707(13) 0.72228(13) 0.22523(13) 0.0111(2) Uani 1 1 d . . . . .
O1 O 0.6958(3) 0.9583(3) 0.2479(3) 0.0134(7) Uani 1 1 d . . . . .
O2 O 0.9173(3) 0.8047(3) 0.2851(3) 0.0151(7) Uani 1 1 d . . . . .
O3 O 0.7488(3) 0.8868(3) 0.0418(3) 0.0149(7) Uani 1 1 d . . . . .
O4 O 0.3816(3) 0.8761(3) 0.2466(3) 0.0157(7) Uani 1 1 d . . . . .
O5 O 0.1934(3) 0.7069(3) 0.2662(4) 0.0179(8) Uani 1 1 d . . . . .
O6 O 0.2555(4) 0.6809(4) 0.0640(4) 0.0227(8) Uani 1 1 d . . . . .
O1W O 0.5947(4) 1.0983(4) 0.4347(4) 0.0264(8) Uani 1 1 d D U . . .
F1 F 0.4425(3) 0.8712(3) 0.0085(3) 0.0145(6) Uani 1 1 d . . . . .
C1 C 0.9204(5) 1.0939(5) 0.2323(5) 0.0163(10) Uani 1 1 d . . . . .
H1A H 0.856461 1.175900 0.184401 0.020 Uiso 1 1 calc R U . . .
H1B H 0.961760 1.114362 0.332097 0.020 Uiso 1 1 calc R U . . .
C2 C 0.4549(5) 0.5878(5) 0.3138(5) 0.0166(10) Uani 1 1 d . . . . .
H2A H 0.494400 0.604936 0.414095 0.020 Uiso 1 1 calc R U . . .
H2B H 0.411680 0.489445 0.295042 0.020 Uiso 1 1 calc R U . . .
H6A H 0.305(8) 0.711(8) 0.036(8) 0.07(3) Uiso 1 1 d . . . . .
H1W H 0.659(6) 1.166(6) 0.469(8) 0.10(3) Uiso 1 1 d D . . . .
H2W H 0.634(8) 1.017(4) 0.472(9) 0.150 Uiso 1 1 d 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
Th1 O2 2.290(3) 2_655 ?
Th1 O1 2.336(3) . ?
Th1 O4 2.346(3) . ?
Th1 O3 2.376(3) 3_675 ?
Th1 O5 2.381(3) 2 ?
Th1 F1 2.401(2) 3_675 ?
Th1 F1 2.423(2) . ?
Th1 O1W 2.577(4) . ?
Th1 Th1 4.0397(3) 3_675 ?
P1 O1 1.524(3) . ?
P1 O2 1.529(3) . ?
P1 O3 1.534(3) . ?
P1 C1 1.798(4) . ?
P2 O5 1.500(3) . ?
P2 O4 1.507(3) . ?
P2 O6 1.586(4) . ?
P2 C2 1.782(5) . ?
O6 H6A 0.74(7) . ?
O1W H1W 0.85(2) . ?
O1W H2W 0.85(2) . ?
C1 C2 1.541(6) 2_655 ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?

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 Th1 O1 90.64(11) 2_655 . ?
O2 Th1 O4 146.97(11) 2_655 . ?
O1 Th1 O4 88.63(10) . . ?
O2 Th1 O3 105.58(11) 2_655 3_675 ?
O1 Th1 O3 141.83(10) . 3_675 ?
O4 Th1 O3 95.00(11) . 3_675 ?
O2 Th1 O5 80.73(10) 2_655 2 ?
O1 Th1 O5 144.26(11) . 2 ?
O4 Th1 O5 80.77(10) . 2 ?
O3 Th1 O5 73.47(11) 3_675 2 ?
O2 Th1 F1 72.05(10) 2_655 3_675 ?
O1 Th1 F1 75.40(10) . 3_675 ?
O4 Th1 F1 138.94(9) . 3_675 ?
O3 Th1 F1 77.20(10) 3_675 3_675 ?
O5 Th1 F1 132.38(10) 2 3_675 ?
O2 Th1 F1 137.78(9) 2_655 . ?
O1 Th1 F1 73.10(10) . . ?
O4 Th1 F1 72.98(9) . . ?
O3 Th1 F1 71.77(9) 3_675 . ?
O5 Th1 F1 133.78(10) 2 . ?
F1 Th1 F1 66.26(9) 3_675 . ?
O2 Th1 O1W 73.88(12) 2_655 . ?
O1 Th1 O1W 71.48(11) . . ?
O4 Th1 O1W 74.62(12) . . ?
O3 Th1 O1W 145.87(11) 3_675 . ?
O5 Th1 O1W 72.80(11) 2 . ?
F1 Th1 O1W 131.47(11) 3_675 . ?
F1 Th1 O1W 131.85(11) . . ?
O2 Th1 Th1 105.13(8) 2_655 3_675 ?
O1 Th1 Th1 71.09(8) . 3_675 ?
O4 Th1 Th1 105.81(7) . 3_675 ?
O3 Th1 Th1 71.38(7) 3_675 3_675 ?
O5 Th1 Th1 144.65(8) 2 3_675 ?
F1 Th1 Th1 33.30(6) 3_675 3_675 ?
F1 Th1 Th1 32.96(5) . 3_675 ?
O1W Th1 Th1 142.54(8) . 3_675 ?
O1 P1 O2 111.51(17) . . ?
O1 P1 O3 112.27(18) . . ?
O2 P1 O3 110.02(18) . . ?
O1 P1 C1 105.80(19) . . ?
O2 P1 C1 106.2(2) . . ?
O3 P1 C1 110.8(2) . . ?
O5 P2 O4 113.93(18) . . ?
O5 P2 O6 107.2(2) . . ?
O4 P2 O6 108.80(19) . . ?
O5 P2 C2 110.61(19) . . ?
O4 P2 C2 110.7(2) . . ?
O6 P2 C2 105.2(2) . . ?
P1 O1 Th1 138.14(18) . . ?
P1 O2 Th1 158.2(2) . 2_645 ?
P1 O3 Th1 139.14(17) . 3_675 ?
P2 O4 Th1 150.04(19) . . ?
P2 O5 Th1 155.84(19) . 2_545 ?
P2 O6 H6A 109(6) . . ?
Th1 O1W H1W 117(5) . . ?
Th1 O1W H2W 111(7) . . ?
H1W O1W H2W 108(3) . . ?
Th1 F1 Th1 113.74(9) 3_675 . ?
C2 C1 P1 114.5(3) 2_655 . ?
C2 C1 H1A 108.6 2_655 . ?
P1 C1 H1A 108.6 . . ?
C2 C1 H1B 108.6 2_655 . ?
P1 C1 H1B 108.6 . . ?
H1A C1 H1B 107.6 . . ?
C1 C2 P2 112.1(3) 2_645 . ?
C1 C2 H2A 109.2 2_645 . ?
P2 C2 H2A 109.2 . . ?
C1 C2 H2B 109.2 2_645 . ?
P2 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 P1 O1 Th1 -163.9(2) . . . . ?
O3 P1 O1 Th1 -39.9(3) . . . . ?
C1 P1 O1 Th1 81.0(3) . . . . ?
O1 P1 O2 Th1 112.7(5) . . . 2_645 ?
O3 P1 O2 Th1 -12.5(5) . . . 2_645 ?
C1 P1 O2 Th1 -132.5(5) . . . 2_645 ?
O1 P1 O3 Th1 23.4(3) . . . 3_675 ?
O2 P1 O3 Th1 148.2(2) . . . 3_675 ?
C1 P1 O3 Th1 -94.7(3) . . . 3_675 ?
O5 P2 O4 Th1 -135.5(4) . . . . ?
O6 P2 O4 Th1 -16.0(4) . . . . ?
C2 P2 O4 Th1 99.1(4) . . . . ?
O4 P2 O5 Th1 -158.7(5) . . . 2_545 ?
O6 P2 O5 Th1 80.9(5) . . . 2_545 ?
C2 P2 O5 Th1 -33.3(6) . . . 2_545 ?
O1 P1 C1 C2 -178.7(3) . . . 2_655 ?
O2 P1 C1 C2 62.7(4) . . . 2_655 ?
O3 P1 C1 C2 -56.7(4) . . . 2_655 ?
O5 P2 C2 C1 176.5(3) . . . 2_645 ?
O4 P2 C2 C1 -56.2(4) . . . 2_645 ?
O6 P2 C2 C1 61.1(4) . . . 2_645 ?

_refine_diff_density_max         0.645
_refine_diff_density_min         -0.765
_refine_diff_density_rms         0.155

####################################################################### 
# 
# 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_CeO6P2C2H7
_database_code_depnum_ccdc_archive 'CCDC 2483858'
loop_
_audit_author_name
_audit_author_address
'Kanamaluru Vidyasagar'
;Indian Institute of Technology Madras
India
;
_audit_update_record             
;
2025-08-30 deposited with the CCDC.	2026-03-02 downloaded from the CCDC.
;

_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            'C2 H0 Ce O6 P2'
_chemical_formula_weight         322.08

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   5.3755(11)
_cell_length_b                   8.1182(19)
_cell_length_c                   10.143(2)
_cell_angle_alpha                73.825(11)
_cell_angle_beta                 83.835(11)
_cell_angle_gamma                73.629(10)
_cell_volume                     407.68(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    689
_cell_measurement_theta_min      4.16
_cell_measurement_theta_max      21.78

_exptl_crystal_description       BLock
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.624
_exptl_crystal_F_000             296
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    5.955
_shelx_estimated_absorpt_T_min   0.587
_shelx_estimated_absorpt_T_max   0.716
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6025
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4221
_diffrn_reflns_av_unetI/netI     0.1318
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.708
_diffrn_reflns_theta_max         24.747
_diffrn_reflns_theta_full        24.747
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measured_fraction_theta_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_point_group_measured_fraction_full 0.973
_reflns_number_total             4221
_reflns_number_gt                3104
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component 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)+(0.0824P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4221
_refine_ls_number_parameters     101
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0962
_refine_ls_R_factor_gt           0.0697
_refine_ls_wR_factor_ref         0.1785
_refine_ls_wR_factor_gt          0.1609
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.014
_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 -0.2479(3) 0.76257(18) 0.46238(13) 0.0128(4) Uani 1 1 d . . . . .
P1 P -0.1352(11) 0.9265(7) 0.7008(6) 0.0122(13) Uani 1 1 d . . . . .
P2 P 0.3892(11) 0.5608(7) 0.2984(6) 0.0122(14) Uani 1 1 d . . . . .
O1 O 0.005(3) 0.7408(18) 0.6720(15) 0.016(4) Uani 1 1 d . . . . .
O2 O -0.332(3) 1.0078(19) 0.5871(15) 0.018(3) Uani 1 1 d . U . . .
O3 O 0.051(3) 1.0344(18) 0.7004(14) 0.012(3) Uani 1 1 d . U . . .
O4 O 0.178(3) 0.5673(19) 0.4108(15) 0.021(3) Uani 1 1 d . U . . .
O5 O 0.527(3) 0.3560(19) 0.3271(14) 0.016(3) Uani 1 1 d . U . . .
O6 O 0.577(3) 0.6689(19) 0.2986(14) 0.015(3) Uani 1 1 d . U . . .
C1 C -0.303(5) 0.883(3) 0.867(2) 0.026(5) Uani 1 1 d . U . . .
C2 C 0.241(5) 0.631(3) 0.132(2) 0.027(6) Uani 1 1 d . . . . .


_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 O3 2.378(12) 2_576 ?
Ce1 O6 2.382(14) 1_455 ?
Ce1 O4 2.485(15) . ?
Ce1 O2 2.487(16) 2_476 ?
Ce1 O2 2.558(14) . ?
Ce1 O4 2.566(14) 2_566 ?
Ce1 O1 2.584(15) . ?
Ce1 O5 2.593(13) 2_566 ?
Ce1 P2 3.246(5) 2_566 ?
Ce1 P1 3.247(6) . ?
P1 O3 1.503(13) . ?
P1 O2 1.524(16) . ?
P1 O1 1.576(15) . ?
P1 C1 1.82(2) . ?
P2 O6 1.512(13) . ?
P2 O4 1.523(15) . ?
P2 O5 1.575(16) . ?
P2 C2 1.81(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Ce1 O6 96.2(4) 2_576 1_455 ?
O3 Ce1 O4 77.4(5) 2_576 . ?
O6 Ce1 O4 86.7(5) 1_455 . ?
O3 Ce1 O2 87.4(5) 2_576 2_476 ?
O6 Ce1 O2 78.0(5) 1_455 2_476 ?
O4 Ce1 O2 157.2(4) . 2_476 ?
O3 Ce1 O2 80.6(4) 2_576 . ?
O6 Ce1 O2 142.9(5) 1_455 . ?
O4 Ce1 O2 127.6(4) . . ?
O2 Ce1 O2 65.0(6) 2_476 . ?
O3 Ce1 O4 142.8(5) 2_576 2_566 ?
O6 Ce1 O4 81.1(5) 1_455 2_566 ?
O4 Ce1 O4 65.4(5) . 2_566 ?
O2 Ce1 O4 127.4(4) 2_476 2_566 ?
O2 Ce1 O4 122.9(4) . 2_566 ?
O3 Ce1 O1 96.8(4) 2_576 . ?
O6 Ce1 O1 159.1(5) 1_455 . ?
O4 Ce1 O1 80.2(5) . . ?
O2 Ce1 O1 118.9(4) 2_476 . ?
O2 Ce1 O1 55.9(5) . . ?
O4 Ce1 O1 78.7(5) 2_566 . ?
O3 Ce1 O5 159.0(4) 2_576 2_566 ?
O6 Ce1 O5 97.2(4) 1_455 2_566 ?
O4 Ce1 O5 119.5(5) . 2_566 ?
O2 Ce1 O5 79.6(5) 2_476 2_566 ?
O2 Ce1 O5 78.9(4) . 2_566 ?
O4 Ce1 O5 55.9(5) 2_566 2_566 ?
O1 Ce1 O5 75.6(4) . 2_566 ?
O3 Ce1 P2 167.7(4) 2_576 2_566 ?
O6 Ce1 P2 89.0(3) 1_455 2_566 ?
O4 Ce1 P2 91.8(3) . 2_566 ?
O2 Ce1 P2 104.6(3) 2_476 2_566 ?
O2 Ce1 P2 101.9(3) . 2_566 ?
O4 Ce1 P2 27.3(3) 2_566 2_566 ?
O1 Ce1 P2 75.3(3) . 2_566 ?
O5 Ce1 P2 28.6(3) 2_566 2_566 ?
O3 Ce1 P1 88.6(3) 2_576 . ?
O6 Ce1 P1 168.0(4) 1_455 . ?
O4 Ce1 P1 105.1(4) . . ?
O2 Ce1 P1 91.3(3) 2_476 . ?
O2 Ce1 P1 27.3(4) . . ?
O4 Ce1 P1 101.7(3) 2_566 . ?
O1 Ce1 P1 28.6(3) . . ?
O5 Ce1 P1 75.3(3) 2_566 . ?
P2 Ce1 P1 88.51(13) 2_566 . ?
O3 P1 O2 114.6(8) . . ?
O3 P1 O1 112.5(8) . . ?
O2 P1 O1 101.9(8) . . ?
O3 P1 C1 110.3(9) . . ?
O2 P1 C1 109.9(10) . . ?
O1 P1 C1 107.2(9) . . ?
O3 P1 Ce1 129.9(6) . . ?
O2 P1 Ce1 50.3(6) . . ?
O1 P1 Ce1 51.6(6) . . ?
C1 P1 Ce1 119.7(7) . . ?
O6 P2 O4 114.7(8) . . ?
O6 P2 O5 112.1(8) . . ?
O4 P2 O5 102.7(8) . . ?
O6 P2 C2 109.9(10) . . ?
O4 P2 C2 109.3(10) . . ?
O5 P2 C2 107.8(10) . . ?
O6 P2 Ce1 129.8(6) . 2_566 ?
O4 P2 Ce1 50.6(6) . 2_566 ?
O5 P2 Ce1 52.0(5) . 2_566 ?
C2 P2 Ce1 120.3(7) . 2_566 ?
P1 O1 Ce1 99.8(7) . . ?
P1 O2 Ce1 139.1(8) . 2_476 ?
P1 O2 Ce1 102.4(8) . . ?
Ce1 O2 Ce1 115.0(6) 2_476 . ?
P1 O3 Ce1 137.9(8) . 2_576 ?
P2 O4 Ce1 140.2(9) . . ?
P2 O4 Ce1 102.0(8) . 2_566 ?
Ce1 O4 Ce1 114.6(5) . 2_566 ?
P2 O5 Ce1 99.4(7) . 2_566 ?
P2 O6 Ce1 137.6(8) . 1_655 ?

_refine_diff_density_max         2.832
_refine_diff_density_min         -1.986
_refine_diff_density_rms         0.374

