# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 2163330'
loop_
_audit_author_name
_audit_author_address
'SUDIP BHATTACHARJEE'
;Indian Association for the Cultivation of Science
India
;
_audit_update_record             
;
2022-06-22 deposited with the CCDC.	2022-09-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H26 Ce2 O13, 2(H2 O)'
_chemical_formula_sum            'C30 H30 Ce2 O15'
_chemical_formula_weight         910.78

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   22.0700(13)
_cell_length_b                   10.1231(6)
_cell_length_c                   14.1332(8)
_cell_angle_alpha                90
_cell_angle_beta                 91.600(2)
_cell_angle_gamma                90
_cell_volume                     3156.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    145(2)
_cell_measurement_reflns_used    9899
_cell_measurement_theta_min      2.475
_cell_measurement_theta_max      25.722



_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.917
_exptl_crystal_F_000             2960
_exptl_transmission_factor_min   0.256
_exptl_transmission_factor_max   0.558
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    2.921
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      145(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            30528
_diffrn_reflns_av_unetI/netI     0.0630
_diffrn_reflns_av_R_equivalents  0.1184
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.475
_diffrn_reflns_theta_max         25.722
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6014
_reflns_number_gt                5128
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0374P)²+8.2494P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00089(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6014
_refine_ls_number_parameters     432
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0362
_refine_ls_wR_factor_ref         0.0975
_refine_ls_wR_factor_gt          0.0876
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_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
Ce1 Ce 0.24954(2) 0.25124(2) 0.52568(2) 0.01240(10) Uani 1 1 d . . . . .
Ce2 Ce 0.25907(2) 0.44750(2) 0.26719(2) 0.01327(10) Uani 1 1 d . . . . .
O2 O 0.69171(15) -0.2619(3) 0.6395(2) 0.0180(7) Uani 1 1 d . . . . .
O13 O -0.21464(16) 0.7345(3) 0.2943(2) 0.0212(8) Uani 1 1 d . . . . .
O12 O -0.18757(16) 0.5766(3) 0.3925(2) 0.0238(8) Uani 1 1 d . . . . .
O10 O 0.21682(14) 0.4751(3) 0.1042(2) 0.0175(7) Uani 1 1 d . . . . .
O4 O 0.32511(14) 0.1591(3) 0.6357(2) 0.0168(7) Uani 1 1 d . . . . .
O7 O 0.19412(14) 0.3735(3) 0.4036(2) 0.0181(7) Uani 1 1 d . . . . .
O1 O 0.71657(17) -0.0687(3) 0.5821(2) 0.0267(9) Uani 1 1 d . . . . .
O5 O 0.31714(17) 0.4357(3) 0.5341(2) 0.0276(8) Uani 1 1 d . . . . .
O6 O 0.30757(16) 0.5613(3) 0.4048(2) 0.0239(8) Uani 1 1 d . . . . .
O11 O 0.15222(16) 0.3697(4) 0.0103(3) 0.0290(9) Uani 1 1 d . . . . .
O3 O 0.36765(17) -0.0019(4) 0.7158(3) 0.0352(10) Uani 1 1 d . . . . .
O14 O 0.2499(3) 0.8094(4) 0.4124(3) 0.0511(12) Uani 1 1 d G . . . .
H26 H 0.2131 0.8308 0.3949 0.077 Uiso 1 1 d G U . . .
H27 H 0.2668 0.8839 0.4289 0.077 Uiso 1 1 d G U . . .
O8 O 0.14406(18) 0.4788(5) 0.2925(3) 0.0450(12) Uani 1 1 d . . . . .
O15 O 0.2223(3) 0.8147(4) 0.0845(4) 0.0562(14) Uani 1 1 d G . . . .
H28 H 0.2561 0.8276 0.1163 0.084 Uiso 1 1 d G U . . .
H29 H 0.2085 0.8938 0.0726 0.084 Uiso 1 1 d G U . . .
O9 O 0.2444(2) 0.6860(4) 0.2435(3) 0.0507(13) Uani 1 1 d . . . . .
H25 H 0.2254 0.7239 0.2931 0.076 Uiso 1 1 d R U . . .
H24 H 0.2181 0.7020 0.1941 0.076 Uiso 1 1 d R U . . .
C25 C -0.1819(2) 0.6334(5) 0.3143(3) 0.0168(10) Uani 1 1 d . . . . .
C8 C 0.6924(2) -0.1370(5) 0.6456(3) 0.0186(10) Uani 1 1 d . . . . .
C26 C 0.1648(2) 0.4661(5) 0.0631(3) 0.0177(10) Uani 1 1 d . . . . .
C16 C 0.1442(2) 0.4234(5) 0.3706(3) 0.0222(11) Uani 1 1 d . . . . .
C30 C -0.0135(2) 0.5189(5) -0.0956(3) 0.0220(11) Uani 1 1 d . . . . .
H23 H -0.0226 0.5327 -0.1609 0.026 Uiso 1 1 calc R U . . .
C7 C 0.6613(2) -0.0674(5) 0.7255(3) 0.0196(10) Uani 1 1 d . . . . .
H2 H 0.6851 0.0112 0.7454 0.024 Uiso 1 1 calc R U . . .
H1 H 0.6586 -0.1274 0.7805 0.024 Uiso 1 1 calc R U . . .
C10 C 0.3698(2) 0.0790(5) 0.6499(3) 0.0242(11) Uani 1 1 d . . . . .
C24 C -0.1382(2) 0.5796(6) 0.2435(3) 0.0265(12) Uani 1 1 d . . . . .
H19 H -0.1292 0.6490 0.1966 0.032 Uiso 1 1 calc R U . . .
H18 H -0.1572 0.5043 0.2092 0.032 Uiso 1 1 calc R U . . .
C11 C 0.3313(2) 0.5339(5) 0.4851(3) 0.0171(10) Uani 1 1 d . . . . .
C15 C 0.5160(2) 0.4532(5) 0.4124(3) 0.0216(11) Uani 1 1 d . . . . .
H11 H 0.5266 0.4214 0.3518 0.026 Uiso 1 1 calc R U . . .
C6 C 0.5537(2) -0.1207(5) 0.6770(4) 0.0259(11) Uani 1 1 d . . . . .
H3 H 0.5624 -0.2109 0.6901 0.031 Uiso 1 1 calc R U . . .
C23 C -0.0143(2) 0.3618(5) 0.3528(3) 0.0223(11) Uani 1 1 d . . . . .
H14 H -0.0076 0.2705 0.3646 0.027 Uiso 1 1 calc R U . . .
C20 C -0.0367(2) 0.6263(5) 0.3211(4) 0.0251(11) Uani 1 1 d . . . . .
H16 H -0.0442 0.7177 0.3111 0.030 Uiso 1 1 calc R U . . .
C14 C 0.4593(2) 0.5107(5) 0.4241(3) 0.0223(11) Uani 1 1 d . . . . .
H10 H 0.4318 0.5176 0.3715 0.027 Uiso 1 1 calc R U . . .
C29 C 0.0427(2) 0.5564(5) -0.0574(3) 0.0210(10) Uani 1 1 d . . . . .
H22 H 0.0721 0.5943 -0.0971 0.025 Uiso 1 1 calc R U . . .
C28 C 0.0563(2) 0.5388(5) 0.0381(3) 0.0186(10) Uani 1 1 d . . . . .
C18 C 0.0297(2) 0.4528(5) 0.3808(3) 0.0212(11) Uani 1 1 d . . . . .
C1 C 0.5982(2) -0.0255(5) 0.6923(3) 0.0212(11) Uani 1 1 d . . . . .
C17 C 0.0881(2) 0.4090(6) 0.4290(3) 0.0255(12) Uani 1 1 d . . . . .
H12 H 0.0840 0.3150 0.4472 0.031 Uiso 1 1 calc R U . . .
H13 H 0.0941 0.4607 0.4880 0.031 Uiso 1 1 calc R U . . .
C21 C -0.0797(2) 0.5342(5) 0.2916(3) 0.0213(11) Uani 1 1 d . . . . .
C5 C 0.4965(2) -0.0845(6) 0.6426(4) 0.0284(12) Uani 1 1 d . . . . .
H6 H 0.4663 -0.1503 0.6324 0.034 Uiso 1 1 calc R U . . .
C13 C 0.4427(2) 0.5580(5) 0.5118(3) 0.0188(10) Uani 1 1 d . . . . .
C19 C 0.0173(2) 0.5865(5) 0.3649(4) 0.0261(11) Uani 1 1 d . . . . .
H15 H 0.0463 0.6511 0.3845 0.031 Uiso 1 1 calc R U . . .
C22 C -0.0679(2) 0.4019(5) 0.3081(4) 0.0241(11) Uani 1 1 d . . . . .
H17 H -0.0969 0.3375 0.2885 0.029 Uiso 1 1 calc R U . . .
C4 C 0.4828(2) 0.0461(6) 0.6230(4) 0.0296(13) Uani 1 1 d . . . . .
C27 C 0.1186(2) 0.5725(5) 0.0782(4) 0.0215(11) Uani 1 1 d . . . . .
H21 H 0.1326 0.6551 0.0484 0.026 Uiso 1 1 calc R U . . .
H20 H 0.1157 0.5891 0.1470 0.026 Uiso 1 1 calc R U . . .
C12 C 0.3815(2) 0.6221(5) 0.5242(3) 0.0211(10) Uani 1 1 d . . . . .
H9 H 0.3802 0.7081 0.4909 0.025 Uiso 1 1 calc R U . . .
H8 H 0.3752 0.6387 0.5923 0.025 Uiso 1 1 calc R U . . .
C3 C 0.5272(2) 0.1416(6) 0.6401(4) 0.0317(13) Uani 1 1 d . . . . .
H5 H 0.5183 0.2320 0.6285 0.038 Uiso 1 1 calc R U . . .
C2 C 0.5846(2) 0.1052(5) 0.6741(4) 0.0250(11) Uani 1 1 d . . . . .
H4 H 0.6147 0.1710 0.6849 0.030 Uiso 1 1 calc R U . . .
C9 C 0.4214(3) 0.0875(7) 0.5834(4) 0.0393(16) Uani 1 1 d . . . . .
H7 H 0.4244 0.1799 0.5610 0.047 Uiso 1 1 calc R U . . .
H01I H 0.4115 0.0318 0.5275 0.047 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 O5 2.391(3) . ?
Ce1 O7 2.426(3) . ?
Ce1 O4 2.434(3) . ?
Ce1 O11 2.477(3) 4_566 ?
Ce1 O12 2.517(3) 3_566 ?
Ce1 O1 2.522(3) 3_656 ?
Ce1 O10 2.655(3) 4_566 ?
Ce1 O13 2.683(3) 3_566 ?
Ce1 O2 2.704(3) 3_656 ?
Ce1 C26 2.944(5) 4_566 ?
Ce1 C25 2.982(4) 3_566 ?
Ce1 C8 3.002(5) 3_656 ?
Ce2 O9 2.457(4) . ?
Ce2 O10 2.477(3) . ?
Ce2 O6 2.478(3) . ?
Ce2 O13 2.514(3) 2_545 ?
Ce2 O2 2.524(3) 3_656 ?
Ce2 O7 2.547(3) . ?
Ce2 O3 2.583(4) 4_565 ?
Ce2 O8 2.593(4) . ?
Ce2 O4 2.625(3) 4_565 ?
Ce2 C16 2.972(5) . ?
Ce2 C10 3.003(5) 4_565 ?
Ce2 Ce1 3.9626(4) 4_565 ?
O2 C8 1.268(6) . ?
O2 Ce2 2.524(3) 3_656 ?
O2 Ce1 2.704(3) 3_656 ?
O13 C25 1.280(6) . ?
O13 Ce2 2.514(3) 2 ?
O13 Ce1 2.682(3) 3_566 ?
O12 C25 1.255(6) . ?
O12 Ce1 2.517(3) 3_566 ?
O10 C26 1.274(6) . ?
O10 Ce1 2.655(3) 4_565 ?
O4 C10 1.287(6) . ?
O4 Ce2 2.625(3) 4_566 ?
O7 C16 1.288(6) . ?
O1 C8 1.262(6) . ?
O1 Ce1 2.522(3) 3_656 ?
O5 C11 1.256(6) . ?
O6 C11 1.267(6) . ?
O11 C26 1.255(6) . ?
O11 Ce1 2.477(3) 4_565 ?
O3 C10 1.242(6) . ?
O3 Ce2 2.583(4) 4_566 ?
O14 H26 0.8700 . ?
O14 H27 0.8700 . ?
O8 C16 1.238(6) . ?
O15 H28 0.8699 . ?
O15 H29 0.8701 . ?
O9 H25 0.9120 . ?
O9 H24 0.9101 . ?
C25 C24 1.511(6) . ?
C25 Ce1 2.982(4) 3_566 ?
C8 C7 1.512(6) . ?
C8 Ce1 3.002(5) 3_656 ?
C26 C27 1.504(6) . ?
C26 Ce1 2.944(5) 4_565 ?
C16 C17 1.513(6) . ?
C30 C29 1.391(7) . ?
C30 C28 1.392(7) 3_565 ?
C30 H23 0.9500 . ?
C7 C1 1.517(7) . ?
C7 H2 0.9900 . ?
C7 H1 0.9900 . ?
C10 C9 1.499(7) . ?
C10 Ce2 3.003(5) 4_566 ?
C24 C21 1.512(7) . ?
C24 H19 0.9900 . ?
C24 H18 0.9900 . ?
C11 C12 1.515(6) . ?
C15 C13 1.391(7) 3_666 ?
C15 C14 1.394(7) . ?
C15 H11 0.9500 . ?
C6 C1 1.389(7) . ?
C6 C5 1.389(7) . ?
C6 H3 0.9500 . ?
C23 C22 1.386(7) . ?
C23 C18 1.388(7) . ?
C23 H14 0.9500 . ?
C20 C19 1.387(7) . ?
C20 C21 1.387(7) . ?
C20 H16 0.9500 . ?
C14 C13 1.388(7) . ?
C14 H10 0.9500 . ?
C29 C28 1.385(7) . ?
C29 H22 0.9500 . ?
C28 C30 1.392(7) 3_565 ?
C28 C27 1.512(7) . ?
C18 C19 1.398(7) . ?
C18 C17 1.508(7) . ?
C1 C2 1.380(7) . ?
C17 H12 0.9900 . ?
C17 H13 0.9900 . ?
C21 C22 1.384(7) . ?
C5 C4 1.382(8) . ?
C5 H6 0.9500 . ?
C13 C15 1.391(7) 3_666 ?
C13 C12 1.514(7) . ?
C19 H15 0.9500 . ?
C22 H17 0.9500 . ?
C4 C3 1.393(9) . ?
C4 C9 1.511(7) . ?
C27 H21 0.9900 . ?
C27 H20 0.9900 . ?
C12 H9 0.9900 . ?
C12 H8 0.9900 . ?
C3 C2 1.391(7) . ?
C3 H5 0.9500 . ?
C2 H4 0.9500 . ?
C9 H7 0.9900 . ?
C9 H01I 0.9900 . ?

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
O5 Ce1 O7 86.49(12) . . ?
O5 Ce1 O4 81.48(12) . . ?
O7 Ce1 O4 166.56(11) . . ?
O5 Ce1 O11 158.26(13) . 4_566 ?
O7 Ce1 O11 76.77(11) . 4_566 ?
O4 Ce1 O11 116.33(11) . 4_566 ?
O5 Ce1 O12 77.43(12) . 3_566 ?
O7 Ce1 O12 72.78(11) . 3_566 ?
O4 Ce1 O12 110.07(11) . 3_566 ?
O11 Ce1 O12 84.35(13) 4_566 3_566 ?
O5 Ce1 O1 114.04(12) . 3_656 ?
O7 Ce1 O1 95.52(11) . 3_656 ?
O4 Ce1 O1 84.03(11) . 3_656 ?
O11 Ce1 O1 81.72(13) 4_566 3_656 ?
O12 Ce1 O1 163.59(12) 3_566 3_656 ?
O5 Ce1 O10 146.08(11) . 4_566 ?
O7 Ce1 O10 126.86(10) . 4_566 ?
O4 Ce1 O10 65.90(10) . 4_566 ?
O11 Ce1 O10 50.55(10) 4_566 4_566 ?
O12 Ce1 O10 104.37(10) 3_566 4_566 ?
O1 Ce1 O10 73.07(10) 3_656 4_566 ?
O5 Ce1 O13 96.07(11) . 3_566 ?
O7 Ce1 O13 119.65(10) . 3_566 ?
O4 Ce1 O13 67.94(10) . 3_566 ?
O11 Ce1 O13 80.70(12) 4_566 3_566 ?
O12 Ce1 O13 49.67(10) 3_566 3_566 ?
O1 Ce1 O13 135.26(10) 3_656 3_566 ?
O10 Ce1 O13 63.99(10) 4_566 3_566 ?
O5 Ce1 O2 72.46(11) . 3_656 ?
O7 Ce1 O2 67.05(10) . 3_656 ?
O4 Ce1 O2 103.32(10) . 3_656 ?
O11 Ce1 O2 112.32(11) 4_566 3_656 ?
O12 Ce1 O2 130.47(10) 3_566 3_656 ?
O1 Ce1 O2 49.46(10) 3_656 3_656 ?
O10 Ce1 O2 122.53(9) 4_566 3_656 ?
O13 Ce1 O2 166.89(11) 3_566 3_656 ?
O5 Ce1 C26 166.62(12) . 4_566 ?
O7 Ce1 C26 101.48(12) . 4_566 ?
O4 Ce1 C26 91.48(12) . 4_566 ?
O11 Ce1 C26 24.90(12) 4_566 4_566 ?
O12 Ce1 C26 94.52(12) 3_566 4_566 ?
O1 Ce1 C26 76.21(12) 3_656 4_566 ?
O10 Ce1 C26 25.65(11) 4_566 4_566 ?
O13 Ce1 C26 70.68(11) 3_566 4_566 ?
O2 Ce1 C26 120.47(11) 3_656 4_566 ?
O5 Ce1 C25 88.90(13) . 3_566 ?
O7 Ce1 C25 94.96(11) . 3_566 ?
O4 Ce1 C25 90.80(11) . 3_566 ?
O11 Ce1 C25 78.98(13) 4_566 3_566 ?
O12 Ce1 C25 24.56(12) 3_566 3_566 ?
O1 Ce1 C25 155.27(12) 3_656 3_566 ?
O10 Ce1 C25 82.73(12) 4_566 3_566 ?
O13 Ce1 C25 25.41(11) 3_566 3_566 ?
O2 Ce1 C25 154.32(11) 3_656 3_566 ?
C26 Ce1 C25 79.78(13) 4_566 3_566 ?
O5 Ce1 C8 93.53(13) . 3_656 ?
O7 Ce1 C8 80.87(12) . 3_656 ?
O4 Ce1 C8 93.85(11) . 3_656 ?
O11 Ce1 C8 97.33(13) 4_566 3_656 ?
O12 Ce1 C8 152.51(12) 3_566 3_656 ?
O1 Ce1 C8 24.48(12) 3_656 3_656 ?
O10 Ce1 C8 97.55(12) 4_566 3_656 ?
O13 Ce1 C8 157.77(12) 3_566 3_656 ?
O2 Ce1 C8 24.98(11) 3_656 3_656 ?
C26 Ce1 C8 98.31(13) 4_566 3_656 ?
C25 Ce1 C8 175.02(12) 3_566 3_656 ?
O9 Ce2 O10 73.59(12) . . ?
O9 Ce2 O6 72.69(13) . . ?
O10 Ce2 O6 145.15(11) . . ?
O9 Ce2 O13 138.33(13) . 2_545 ?
O10 Ce2 O13 69.04(11) . 2_545 ?
O6 Ce2 O13 145.70(11) . 2_545 ?
O9 Ce2 O2 148.84(12) . 3_656 ?
O10 Ce2 O2 135.68(10) . 3_656 ?
O6 Ce2 O2 76.46(11) . 3_656 ?
O13 Ce2 O2 72.55(11) 2_545 3_656 ?
O9 Ce2 O7 108.52(14) . . ?
O10 Ce2 O7 122.15(10) . . ?
O6 Ce2 O7 77.45(11) . . ?
O13 Ce2 O7 77.71(11) 2_545 . ?
O2 Ce2 O7 68.19(10) 3_656 . ?
O9 Ce2 O3 82.63(15) . 4_565 ?
O10 Ce2 O3 92.42(12) . 4_565 ?
O6 Ce2 O3 74.80(11) . 4_565 ?
O13 Ce2 O3 116.20(11) 2_545 4_565 ?
O2 Ce2 O3 85.22(13) 3_656 4_565 ?
O7 Ce2 O3 145.27(12) . 4_565 ?
O9 Ce2 O8 76.89(16) . . ?
O10 Ce2 O8 76.72(11) . . ?
O6 Ce2 O8 103.76(13) . . ?
O13 Ce2 O8 77.22(14) 2_545 . ?
O2 Ce2 O8 115.31(12) 3_656 . ?
O7 Ce2 O8 50.03(10) . . ?
O3 Ce2 O8 158.80(15) 4_565 . ?
O9 Ce2 O4 112.38(13) . 4_565 ?
O10 Ce2 O4 65.81(10) . 4_565 ?
O6 Ce2 O4 120.69(11) . 4_565 ?
O13 Ce2 O4 67.76(10) 2_545 4_565 ?
O2 Ce2 O4 79.89(10) 3_656 4_565 ?
O7 Ce2 O4 138.59(11) . 4_565 ?
O3 Ce2 O4 49.51(10) 4_565 4_565 ?
O8 Ce2 O4 135.49(12) . 4_565 ?
O9 Ce2 C16 92.13(15) . . ?
O10 Ce2 C16 99.36(12) . . ?
O6 Ce2 C16 90.46(13) . . ?
O13 Ce2 C16 76.68(13) 2_545 . ?
O2 Ce2 C16 92.43(12) 3_656 . ?
O7 Ce2 C16 25.53(12) . . ?
O3 Ce2 C16 165.23(13) 4_565 . ?
O8 Ce2 C16 24.51(12) . . ?
O4 Ce2 C16 144.33(12) 4_565 . ?
O9 Ce2 C10 96.81(16) . 4_565 ?
O10 Ce2 C10 77.72(12) . 4_565 ?
O6 Ce2 C10 97.74(13) . 4_565 ?
O13 Ce2 C10 92.74(13) 2_545 4_565 ?
O2 Ce2 C10 82.94(13) 3_656 4_565 ?
O7 Ce2 C10 151.10(12) . 4_565 ?
O3 Ce2 C10 24.23(12) 4_565 4_565 ?
O8 Ce2 C10 154.42(13) . 4_565 ?
O4 Ce2 C10 25.32(12) 4_565 4_565 ?
C16 Ce2 C10 169.33(15) . 4_565 ?
O9 Ce2 Ce1 112.19(10) . 4_565 ?
O10 Ce2 Ce1 41.12(7) . 4_565 ?
O6 Ce2 Ce1 157.45(8) . 4_565 ?
O13 Ce2 Ce1 41.91(7) 2_545 4_565 ?
O2 Ce2 Ce1 94.81(7) 3_656 4_565 ?
O7 Ce2 Ce1 119.03(8) . 4_565 ?
O3 Ce2 Ce1 83.86(8) 4_565 4_565 ?
O8 Ce2 Ce1 98.78(10) . 4_565 ?
O4 Ce2 Ce1 36.76(6) 4_565 4_565 ?
C16 Ce2 Ce1 110.88(10) . 4_565 ?
C10 Ce2 Ce1 60.22(10) 4_565 4_565 ?
C8 O2 Ce2 134.7(3) . 3_656 ?
C8 O2 Ce1 90.8(3) . 3_656 ?
Ce2 O2 Ce1 105.73(11) 3_656 3_656 ?
C25 O13 Ce2 167.1(3) . 2 ?
C25 O13 Ce1 90.5(3) . 3_566 ?
Ce2 O13 Ce1 99.34(11) 2 3_566 ?
C25 O12 Ce1 99.0(3) . 3_566 ?
C26 O10 Ce2 136.5(3) . . ?
C26 O10 Ce1 90.0(3) . 4_565 ?
Ce2 O10 Ce1 101.04(11) . 4_565 ?
C10 O4 Ce1 148.0(3) . . ?
C10 O4 Ce2 94.0(3) . 4_566 ?
Ce1 O4 Ce2 103.04(11) . 4_566 ?
C16 O7 Ce1 150.1(3) . . ?
C16 O7 Ce2 96.0(3) . . ?
Ce1 O7 Ce2 113.90(12) . . ?
C8 O1 Ce1 99.6(3) . 3_656 ?
C11 O5 Ce1 139.0(3) . . ?
C11 O6 Ce2 139.4(3) . . ?
C26 O11 Ce1 98.9(3) . 4_565 ?
C10 O3 Ce2 97.2(3) . 4_566 ?
H26 O14 H27 104.5 . . ?
C16 O8 Ce2 95.2(3) . . ?
H28 O15 H29 104.5 . . ?
Ce2 O9 H25 111.7 . . ?
Ce2 O9 H24 111.0 . . ?
H25 O9 H24 102.5 . . ?
O12 C25 O13 119.5(4) . . ?
O12 C25 C24 119.9(4) . . ?
O13 C25 C24 120.6(4) . . ?
O12 C25 Ce1 56.5(2) . 3_566 ?
O13 C25 Ce1 64.1(2) . 3_566 ?
C24 C25 Ce1 170.3(3) . 3_566 ?
O1 C8 O2 120.2(4) . . ?
O1 C8 C7 119.0(4) . . ?
O2 C8 C7 120.7(4) . . ?
O1 C8 Ce1 55.9(2) . 3_656 ?
O2 C8 Ce1 64.2(2) . 3_656 ?
C7 C8 Ce1 174.1(3) . 3_656 ?
O11 C26 O10 120.6(4) . . ?
O11 C26 C27 120.1(4) . . ?
O10 C26 C27 119.3(4) . . ?
O11 C26 Ce1 56.2(2) . 4_565 ?
O10 C26 Ce1 64.4(2) . 4_565 ?
C27 C26 Ce1 176.3(3) . 4_565 ?
O8 C16 O7 118.8(4) . . ?
O8 C16 C17 123.3(5) . . ?
O7 C16 C17 118.0(4) . . ?
O8 C16 Ce2 60.3(3) . . ?
O7 C16 Ce2 58.5(2) . . ?
C17 C16 Ce2 176.3(3) . . ?
C29 C30 C28 120.0(5) . 3_565 ?
C29 C30 H23 120.0 . . ?
C28 C30 H23 120.0 3_565 . ?
C8 C7 C1 109.3(4) . . ?
C8 C7 H2 109.8 . . ?
C1 C7 H2 109.8 . . ?
C8 C7 H1 109.8 . . ?
C1 C7 H1 109.8 . . ?
H2 C7 H1 108.3 . . ?
O3 C10 O4 119.1(4) . . ?
O3 C10 C9 123.5(5) . . ?
O4 C10 C9 117.3(4) . . ?
O3 C10 Ce2 58.6(3) . 4_566 ?
O4 C10 Ce2 60.7(2) . 4_566 ?
C9 C10 Ce2 174.5(4) . 4_566 ?
C25 C24 C21 111.3(4) . . ?
C25 C24 H19 109.4 . . ?
C21 C24 H19 109.4 . . ?
C25 C24 H18 109.4 . . ?
C21 C24 H18 109.4 . . ?
H19 C24 H18 108.0 . . ?
O5 C11 O6 124.4(4) . . ?
O5 C11 C12 117.1(4) . . ?
O6 C11 C12 118.5(4) . . ?
C13 C15 C14 120.8(5) 3_666 . ?
C13 C15 H11 119.6 3_666 . ?
C14 C15 H11 119.6 . . ?
C1 C6 C5 120.2(5) . . ?
C1 C6 H3 119.9 . . ?
C5 C6 H3 119.9 . . ?
C22 C23 C18 121.1(5) . . ?
C22 C23 H14 119.4 . . ?
C18 C23 H14 119.4 . . ?
C19 C20 C21 120.8(5) . . ?
C19 C20 H16 119.6 . . ?
C21 C20 H16 119.6 . . ?
C13 C14 C15 120.7(5) . . ?
C13 C14 H10 119.6 . . ?
C15 C14 H10 119.6 . . ?
C28 C29 C30 120.6(5) . . ?
C28 C29 H22 119.7 . . ?
C30 C29 H22 119.7 . . ?
C29 C28 C30 119.4(5) . 3_565 ?
C29 C28 C27 120.4(5) . . ?
C30 C28 C27 120.0(4) 3_565 . ?
C23 C18 C19 117.7(5) . . ?
C23 C18 C17 121.1(5) . . ?
C19 C18 C17 121.2(5) . . ?
C2 C1 C6 119.1(5) . . ?
C2 C1 C7 121.3(5) . . ?
C6 C1 C7 119.6(4) . . ?
C18 C17 C16 115.2(4) . . ?
C18 C17 H12 108.5 . . ?
C16 C17 H12 108.5 . . ?
C18 C17 H13 108.5 . . ?
C16 C17 H13 108.5 . . ?
H12 C17 H13 107.5 . . ?
C22 C21 C20 118.4(5) . . ?
C22 C21 C24 121.6(5) . . ?
C20 C21 C24 120.0(5) . . ?
C4 C5 C6 120.9(5) . . ?
C4 C5 H6 119.5 . . ?
C6 C5 H6 119.5 . . ?
C14 C13 C15 118.4(5) . 3_666 ?
C14 C13 C12 120.7(4) . . ?
C15 C13 C12 120.9(4) 3_666 . ?
C20 C19 C18 121.0(5) . . ?
C20 C19 H15 119.5 . . ?
C18 C19 H15 119.5 . . ?
C21 C22 C23 121.0(5) . . ?
C21 C22 H17 119.5 . . ?
C23 C22 H17 119.5 . . ?
C5 C4 C3 118.7(5) . . ?
C5 C4 C9 121.9(6) . . ?
C3 C4 C9 119.4(5) . . ?
C26 C27 C28 113.5(4) . . ?
C26 C27 H21 108.9 . . ?
C28 C27 H21 108.9 . . ?
C26 C27 H20 108.9 . . ?
C28 C27 H20 108.9 . . ?
H21 C27 H20 107.7 . . ?
C13 C12 C11 110.6(4) . . ?
C13 C12 H9 109.5 . . ?
C11 C12 H9 109.5 . . ?
C13 C12 H8 109.5 . . ?
C11 C12 H8 109.5 . . ?
H9 C12 H8 108.1 . . ?
C2 C3 C4 120.4(5) . . ?
C2 C3 H5 119.8 . . ?
C4 C3 H5 119.8 . . ?
C1 C2 C3 120.7(5) . . ?
C1 C2 H4 119.7 . . ?
C3 C2 H4 119.7 . . ?
C10 C9 C4 116.2(4) . . ?
C10 C9 H7 108.2 . . ?
C4 C9 H7 108.2 . . ?
C10 C9 H01I 108.2 . . ?
C4 C9 H01I 108.2 . . ?
H7 C9 H01I 107.4 . . ?

_refine_diff_density_max         1.281
_refine_diff_density_min         -1.346
_refine_diff_density_rms         0.161

