#------------------------------------------------------------------------------
#$Date: 2024-07-05 18:36:34 +0300 (Fri, 05 Jul 2024) $
#$Revision: 292985 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/85/7248523.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7248523
loop_
_publ_author_name
'Guan, Ming-Xue'
'Li, Hui-Zi'
'Li, Shangda'
'Yang, Han-Jiang'
'Wang, Fei'
'Zhang, Jian'
_publ_section_title
;
 Syntheses, crystal structures and properties of a series of isostructural
 lanthanide organic frameworks
;
_journal_issue                   21
_journal_name_full               CrystEngComm
_journal_page_first              2770
_journal_page_last               2774
_journal_paper_doi               10.1039/D4CE00292J
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C24 H22 Ce O11, H2 O'
_chemical_formula_sum            'C24 H24 Ce O12'
_chemical_formula_weight         644.55
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2023-04-20
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-11-02 deposited with the CCDC.	2024-04-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.316(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.3426(3)
_cell_length_b                   9.36730(10)
_cell_length_c                   15.5652(3)
_cell_measurement_reflns_used    11920
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      60.1630
_cell_measurement_theta_min      2.3500
_cell_volume                     2371.32(7)
_computing_cell_refinement       'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -107.00 -42.00   0.50    0.12    --  -78.15  77.00   0.00  130
  2  ω    -96.00 -18.00   0.50    0.12    --  -78.15  57.00  30.00  156
  3  ω    -29.00  -4.00   0.50    0.12    --  -78.15  77.00   0.00   50
  4  ω    -26.00  -1.00   0.50    0.12    --  -78.15  38.00-120.00   50
  5  ω    -71.00 -31.00   0.50    0.12    --  -78.15  38.00-120.00   80
  6  ω   -143.00-118.00   0.50    0.12    --  -78.15-109.00 -75.00   50
  7  ω   -117.00 -88.00   0.50    0.12    --  -78.15 -99.00 -60.00   58
  8  ω   -150.00 -88.00   0.50    0.12    --  -78.15 -99.00   0.00  124
  9  ω     -7.00  35.00   0.50    0.05    --   -0.78 -99.00-180.00   84
 10  ω     -8.00  35.00   0.50    0.05    --   -0.78 -99.00-150.00   86
 11  ω   -138.00 -88.00   0.50    0.12    --  -78.15 -77.00 -30.00  100
 12  ω   -105.00  -8.00   0.50    0.12    --  -78.15 109.00  21.00  194
 13  ω      1.00  38.00   0.50    0.05    --   -0.78 -99.00  30.00   74
 14  ω     -4.00  22.00   0.50    0.05    --   -0.78 -99.00  90.00   52
 15  ω      3.00  33.00   0.50    0.05    --   -0.78 -99.00 120.00   60
 16  ω      0.00  71.00   0.50    0.12    --   76.59 -38.00 -30.00  142
 17  ω     37.00  66.00   0.50    0.12    --   76.59-109.00 -75.00   58
 18  ω     87.00 133.00   0.50    0.12    --   76.59 109.00  21.00   92
 19  ω     80.00 147.00   0.50    0.12    --   76.59 125.00 -30.00  134
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0173072000
_diffrn_orient_matrix_UB_12      0.1255697000
_diffrn_orient_matrix_UB_13      -0.0435950000
_diffrn_orient_matrix_UB_21      0.0100706000
_diffrn_orient_matrix_UB_22      -0.0589122000
_diffrn_orient_matrix_UB_23      -0.0738205000
_diffrn_orient_matrix_UB_31      -0.0798780000
_diffrn_orient_matrix_UB_32      -0.0345166000
_diffrn_orient_matrix_UB_33      -0.0326908000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Ga K\a'
_diffrn_radiation_wavelength     1.3405
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18636
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         60.293
_diffrn_reflns_theta_min         2.362
_diffrn_source                   'micro-focus metaljet'
_exptl_absorpt_coefficient_mu    10.612
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51888
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.84a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.805
_exptl_crystal_description       block
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_refine_diff_density_max         0.559
_refine_diff_density_min         -1.027
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     342
_refine_ls_number_reflns         5280
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0298
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0375P)²+0.9934P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0725
_refine_ls_wR_factor_ref         0.0757
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4522
_reflns_number_total             5280
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce00292j2.cif
_cod_data_source_block           gm-36-15_auto
_cod_depositor_comments
'Adding full bibliography for 7248523--7248531.cif.'
_cod_database_code               7248523
_shelx_shelxl_version_number     2018/1
_chemical_oxdiff_formula         'Ce C H O N'
_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.
;
_shelx_estimated_absorpt_t_max   0.076
_shelx_estimated_absorpt_t_min   0.076
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 H00A-H00G
 2.1 with sigma of 0.02
 H00G-H00A
 2.3 with sigma of 0.02
3.a Free rotating group:
 O00C(H00F,H00G)
3.b Rotating group:
 O008(H00A,H00B), O00R(H00C,H00D)
3.c Ternary CH refined with riding coordinates:
 C00I(H00I), C00W(H00W), C00Z(H00Z)
3.d Aromatic/amide H refined with riding coordinates:
 C00E(H00E), C00L(H00L), C00M(H00M), C00N(H00N), C00P(H00P), C00Q(H00Q),
 C00T(H00T), C00V(H00V), C00X(H00X), C00Y(H00Y), C010(H010), C011(H011)
3.e Idealised tetrahedral OH refined as rotating group:
 O002(H002), O003(H003), O005(H005)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.012
_oxdiff_exptl_absorpt_empirical_full_min 0.665
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'
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
Ce01 Ce 0.50312(2) 0.12665(2) 0.66523(2) 0.02458(7) Uani 1 1 d . . . . .
O002 O 1.00682(13) 0.1904(2) 0.69766(17) 0.0350(5) Uani 1 1 d . . . . .
H002 H 1.007000 0.225298 0.746028 0.052 Uiso 1 1 calc R U . . .
O003 O 0.99869(13) -0.1832(2) 0.63852(17) 0.0358(5) Uani 1 1 d . . . . .
H003 H 0.992268 -0.222025 0.589307 0.054 Uiso 1 1 calc R U . . .
O004 O 0.40328(14) 0.4525(3) 0.74425(19) 0.0471(6) Uani 1 1 d . . . . .
O005 O 0.00498(14) 0.6875(2) 0.47608(16) 0.0368(5) Uani 1 1 d . . . . .
H005 H 0.005653 0.725097 0.428774 0.055 Uiso 1 1 calc R U . . .
O006 O 0.58089(13) 0.0549(3) 0.44203(16) 0.0369(5) Uani 1 1 d . . . . .
O007 O 0.39335(13) 0.2927(3) 0.63713(17) 0.0435(6) Uani 1 1 d . . . . .
O008 O 0.45602(19) 0.2409(3) 0.50049(19) 0.0576(7) Uani 1 1 d . . . . .
H00A H 0.462132 0.332096 0.504770 0.086 Uiso 1 1 d DR U . . .
H00B H 0.488743 0.214178 0.472781 0.086 Uiso 1 1 d R U . . .
O009 O 1.41043(15) 0.0130(3) 0.7335(2) 0.0536(7) Uani 1 1 d . . . . .
O00A O 1.40884(15) -0.1655(3) 0.8243(2) 0.0497(7) Uani 1 1 d . . . . .
O00B O 0.59960(14) 0.0545(3) 0.59020(18) 0.0534(7) Uani 1 1 d . . . . .
O00C O 0.5966(2) 0.4579(4) 0.5022(2) 0.0686(8) Uani 1 1 d G . . . .
H00F H 0.639963 0.423524 0.496531 0.103 Uiso 1 1 d G U . . .
H00G H 0.587620 0.417241 0.546607 0.103 Uiso 1 1 d DG U . . .
C00D C 0.71663(17) 0.0263(3) 0.5496(2) 0.0280(6) Uani 1 1 d . . . . .
C00E C 0.75716(19) 0.0751(4) 0.4929(2) 0.0368(7) Uani 1 1 d . . . . .
H00E H 0.727843 0.119811 0.437848 0.044 Uiso 1 1 calc R U . . .
C00F C 0.36549(18) 0.3926(3) 0.6699(2) 0.0301(7) Uani 1 1 d . . . . .
C00G C 0.88635(17) -0.0122(3) 0.5985(2) 0.0276(6) Uani 1 1 d . . . . .
C00H C 0.11648(17) 0.5135(3) 0.5224(2) 0.0276(6) Uani 1 1 d . . . . .
C00I C 0.97809(17) -0.0345(3) 0.6236(2) 0.0257(6) Uani 1 1 d . . . . .
H00I H 0.994575 -0.000398 0.572973 0.031 Uiso 1 1 calc R U . . .
C00J C 1.37517(17) -0.0630(4) 0.7731(2) 0.0302(6) Uani 1 1 d . . . . .
C00K C 1.12124(17) 0.0216(3) 0.7323(2) 0.0253(6) Uani 1 1 d . . . . .
C00L C 0.24201(18) 0.5481(3) 0.6493(2) 0.0337(7) Uani 1 1 d . . . . .
H00L H 0.271619 0.595967 0.702958 0.040 Uiso 1 1 calc R U . . .
C00M C 1.16136(18) -0.0942(3) 0.7845(2) 0.0320(7) Uani 1 1 d . . . . .
H00M H 1.132737 -0.154355 0.810387 0.038 Uiso 1 1 calc R U . . .
C00N C 1.24314(19) -0.1215(3) 0.7986(2) 0.0309(7) Uani 1 1 d . . . . .
H00N H 1.268862 -0.200258 0.833079 0.037 Uiso 1 1 calc R U . . .
C00O C 0.27945(17) 0.4410(3) 0.6166(2) 0.0272(6) Uani 1 1 d . . . . .
C00P C 0.84165(18) 0.0572(4) 0.5180(2) 0.0345(7) Uani 1 1 d . . . . .
H00P H 0.868635 0.092493 0.480264 0.041 Uiso 1 1 calc R U . . .
C00Q C 0.23558(19) 0.3732(3) 0.5350(2) 0.0318(7) Uani 1 1 d . . . . .
H00Q H 0.260563 0.302318 0.511957 0.038 Uiso 1 1 calc R U . . .
O00R O 0.5533(2) 0.2027(3) 0.83235(19) 0.0753(10) Uani 1 1 d . . . . .
H00C H 0.516177 0.185539 0.855569 0.113 Uiso 1 1 d R U . . .
H00D H 0.558537 0.293559 0.835467 0.113 Uiso 1 1 d R U . . .
C00S C 0.62586(18) 0.0471(3) 0.5256(2) 0.0315(7) Uani 1 1 d . . . . .
C00T C 0.16109(19) 0.5843(4) 0.6028(2) 0.0343(7) Uani 1 1 d . . . . .
H00T H 0.136336 0.656138 0.625331 0.041 Uiso 1 1 calc R U . . .
C00U C 1.28722(17) -0.0314(3) 0.7612(2) 0.0266(6) Uani 1 1 d . . . . .
C00V C 1.24778(19) 0.0858(3) 0.7104(2) 0.0342(7) Uani 1 1 d . . . . .
H00V H 1.276801 0.147235 0.685785 0.041 Uiso 1 1 calc R U . . .
C00W C 0.02521(17) 0.5407(3) 0.4758(2) 0.0269(6) Uani 1 1 d . . . . .
H00W H 0.008661 0.507806 0.412224 0.032 Uiso 1 1 calc R U . . .
C00X C 1.16543(19) 0.1122(3) 0.6957(2) 0.0333(7) Uani 1 1 d . . . . .
H00X H 1.139658 0.190919 0.661252 0.040 Uiso 1 1 calc R U . . .
C00Y C 0.15460(19) 0.4109(3) 0.4877(2) 0.0329(7) Uani 1 1 d . . . . .
H00Y H 0.125848 0.366804 0.432243 0.040 Uiso 1 1 calc R U . . .
C00Z C 1.02959(17) 0.0431(3) 0.7115(2) 0.0262(6) Uani 1 1 d . . . . .
H00Z H 1.015035 0.006366 0.762867 0.031 Uiso 1 1 calc R U . . .
C010 C 0.76114(18) -0.0416(4) 0.6310(2) 0.0358(7) Uani 1 1 d . . . . .
H010 H 0.734525 -0.074042 0.669813 0.043 Uiso 1 1 calc R U . . .
C011 C 0.84480(19) -0.0612(4) 0.6543(2) 0.0376(7) Uani 1 1 d . . . . .
H011 H 0.873849 -0.108179 0.708583 0.045 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 -0.6939 7.7244 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O004 Ce01 O006 92.82(9) 2_646 3_656 ?
O004 Ce01 O008 140.38(9) 2_646 . ?
O004 Ce01 O009 82.04(8) 2_646 1_455 ?
O004 Ce01 O00A 102.96(9) 2_646 2_756 ?
O004 Ce01 O00B 69.82(10) 2_646 . ?
O004 Ce01 O00R 70.50(10) 2_646 . ?
O006 Ce01 O008 73.20(8) 3_656 . ?
O006 Ce01 O00R 142.75(10) 3_656 . ?
O007 Ce01 O004 153.21(9) . 2_646 ?
O007 Ce01 O006 94.54(8) . 3_656 ?
O007 Ce01 O008 66.26(9) . . ?
O007 Ce01 O009 76.15(9) . 1_455 ?
O007 Ce01 O00A 86.14(9) . 2_756 ?
O007 Ce01 O00B 136.87(10) . . ?
O007 Ce01 O00R 88.43(10) . . ?
O009 Ce01 O006 70.93(9) 1_455 3_656 ?
O009 Ce01 O008 124.69(9) 1_455 . ?
O009 Ce01 O00R 73.84(12) 1_455 . ?
O00A Ce01 O006 143.20(9) 2_756 3_656 ?
O00A Ce01 O008 73.53(10) 2_756 . ?
O00A Ce01 O009 143.50(10) 2_756 1_455 ?
O00A Ce01 O00B 74.74(10) 2_756 . ?
O00A Ce01 O00R 74.02(11) 2_756 . ?
O00B Ce01 O006 80.09(9) . 3_656 ?
O00B Ce01 O008 71.30(9) . . ?
O00B Ce01 O009 138.26(11) . 1_455 ?
O00B Ce01 O00R 121.23(11) . . ?
O00R Ce01 O008 139.73(10) . . ?
C00Z O002 H002 109.5 . . ?
C00I O003 H003 109.5 . . ?
C00F O004 Ce01 152.4(2) . 2_656 ?
C00W O005 H005 109.5 . . ?
C00S O006 Ce01 131.5(2) . 3_656 ?
C00F O007 Ce01 144.9(2) . . ?
Ce01 O008 H00A 109.9 . . ?
Ce01 O008 H00B 109.5 . . ?
H00A O008 H00B 104.0 . . ?
C00J O009 Ce01 168.1(2) . 1_655 ?
C00J O00A Ce01 142.5(2) . 2_746 ?
C00S O00B Ce01 155.1(2) . . ?
H00F O00C H00G 109.5 . . ?
C00E C00D C00S 121.4(3) . . ?
C00E C00D C010 119.3(3) . . ?
C010 C00D C00S 119.4(3) . . ?
C00D C00E H00E 120.0 . . ?
C00D C00E C00P 120.0(3) . . ?
C00P C00E H00E 120.0 . . ?
O004 C00F C00O 118.5(3) . . ?
O007 C00F O004 124.5(3) . . ?
O007 C00F C00O 117.0(3) . . ?
C00P C00G C00I 120.4(3) . . ?
C00P C00G C011 118.2(3) . . ?
C011 C00G C00I 121.4(3) . . ?
C00T C00H C00W 120.9(3) . . ?
C00Y C00H C00T 119.5(3) . . ?
C00Y C00H C00W 119.5(3) . . ?
O003 C00I C00G 110.8(2) . . ?
O003 C00I H00I 108.7 . . ?
O003 C00I C00Z 106.3(2) . . ?
C00G C00I H00I 108.7 . . ?
C00G C00I C00Z 113.5(2) . . ?
C00Z C00I H00I 108.7 . . ?
O009 C00J O00A 123.8(3) . . ?
O009 C00J C00U 118.9(3) . . ?
O00A C00J C00U 117.3(3) . . ?
C00M C00K C00X 118.7(3) . . ?
C00M C00K C00Z 120.1(3) . . ?
C00X C00K C00Z 121.0(3) . . ?
C00O C00L H00L 119.8 . . ?
C00T C00L H00L 119.8 . . ?
C00T C00L C00O 120.5(3) . . ?
C00K C00M H00M 119.5 . . ?
C00N C00M C00K 121.0(3) . . ?
C00N C00M H00M 119.5 . . ?
C00M C00N H00N 119.9 . . ?
C00M C00N C00U 120.2(3) . . ?
C00U C00N H00N 119.9 . . ?
C00L C00O C00F 121.2(3) . . ?
C00L C00O C00Q 119.4(3) . . ?
C00Q C00O C00F 119.4(3) . . ?
C00E C00P H00P 119.5 . . ?
C00G C00P C00E 121.1(3) . . ?
C00G C00P H00P 119.5 . . ?
C00O C00Q H00Q 119.9 . . ?
C00Y C00Q C00O 120.1(3) . . ?
C00Y C00Q H00Q 119.9 . . ?
Ce01 O00R H00C 109.8 . . ?
Ce01 O00R H00D 109.2 . . ?
H00C O00R H00D 104.1 . . ?
O006 C00S C00D 118.9(3) . . ?
O00B C00S O006 124.1(3) . . ?
O00B C00S C00D 117.0(3) . . ?
C00H C00T H00T 119.9 . . ?
C00L C00T C00H 120.1(3) . . ?
C00L C00T H00T 119.9 . . ?
C00N C00U C00J 120.6(3) . . ?
C00V C00U C00J 120.4(3) . . ?
C00V C00U C00N 119.0(3) . . ?
C00U C00V H00V 119.7 . . ?
C00U C00V C00X 120.7(3) . . ?
C00X C00V H00V 119.7 . . ?
O005 C00W C00H 112.3(2) . . ?
O005 C00W C00W 107.2(3) . 3_566 ?
O005 C00W H00W 108.7 . . ?
C00H C00W C00W 111.0(3) . 3_566 ?
C00H C00W H00W 108.7 . . ?
C00W C00W H00W 108.7 3_566 . ?
C00K C00X H00X 119.8 . . ?
C00V C00X C00K 120.4(3) . . ?
C00V C00X H00X 119.8 . . ?
C00H C00Y C00Q 120.3(3) . . ?
C00H C00Y H00Y 119.9 . . ?
C00Q C00Y H00Y 119.9 . . ?
O002 C00Z C00I 106.1(2) . . ?
O002 C00Z C00K 111.9(2) . . ?
O002 C00Z H00Z 109.0 . . ?
C00I C00Z H00Z 109.0 . . ?
C00K C00Z C00I 111.6(2) . . ?
C00K C00Z H00Z 109.0 . . ?
C00D C010 H010 119.9 . . ?
C011 C010 C00D 120.2(3) . . ?
C011 C010 H010 119.9 . . ?
C00G C011 H011 119.4 . . ?
C010 C011 C00G 121.2(3) . . ?
C010 C011 H011 119.4 . . ?
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
Ce01 O004 2.386(2) 2_646 ?
Ce01 O006 2.472(2) 3_656 ?
Ce01 O007 2.378(2) . ?
Ce01 O008 2.633(3) . ?
Ce01 O009 2.456(2) 1_455 ?
Ce01 O00A 2.445(2) 2_756 ?
Ce01 O00B 2.445(2) . ?
Ce01 O00R 2.542(3) . ?
O002 H002 0.8200 . ?
O002 C00Z 1.430(4) . ?
O003 H003 0.8200 . ?
O003 C00I 1.436(4) . ?
O004 C00F 1.248(4) . ?
O005 H005 0.8200 . ?
O005 C00W 1.419(4) . ?
O006 C00S 1.265(4) . ?
O007 C00F 1.241(4) . ?
O008 H00A 0.8608 . ?
O008 H00B 0.8605 . ?
O009 C00J 1.234(4) . ?
O00A C00J 1.255(4) . ?
O00B C00S 1.242(4) . ?
O00C H00F 0.8497 . ?
O00C H00G 0.8502 . ?
C00D C00E 1.383(4) . ?
C00D C00S 1.499(4) . ?
C00D C010 1.388(4) . ?
C00E H00E 0.9300 . ?
C00E C00P 1.389(4) . ?
C00F C00O 1.504(4) . ?
C00G C00I 1.515(4) . ?
C00G C00P 1.384(4) . ?
C00G C011 1.386(4) . ?
C00H C00T 1.390(4) . ?
C00H C00W 1.516(4) . ?
C00H C00Y 1.379(4) . ?
C00I H00I 0.9800 . ?
C00I C00Z 1.534(4) . ?
C00J C00U 1.501(4) . ?
C00K C00M 1.389(4) . ?
C00K C00X 1.391(4) . ?
C00K C00Z 1.521(4) . ?
C00L H00L 0.9300 . ?
C00L C00O 1.384(4) . ?
C00L C00T 1.379(4) . ?
C00M H00M 0.9300 . ?
C00M C00N 1.382(4) . ?
C00N H00N 0.9300 . ?
C00N C00U 1.394(4) . ?
C00O C00Q 1.387(4) . ?
C00P H00P 0.9300 . ?
C00Q H00Q 0.9300 . ?
C00Q C00Y 1.386(4) . ?
O00R H00C 0.8558 . ?
O00R H00D 0.8555 . ?
C00T H00T 0.9300 . ?
C00U C00V 1.387(4) . ?
C00V H00V 0.9300 . ?
C00V C00X 1.388(4) . ?
C00W C00W 1.539(6) 3_566 ?
C00W H00W 0.9800 . ?
C00X H00X 0.9300 . ?
C00Y H00Y 0.9300 . ?
C00Z H00Z 0.9800 . ?
C010 H010 0.9300 . ?
C010 C011 1.380(4) . ?
C011 H011 0.9300 . ?
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
Ce01 O004 C00F O007 86.1(6) 2_656 . . . ?
Ce01 O004 C00F C00O -95.4(5) 2_656 . . . ?
Ce01 O006 C00S O00B -82.4(4) 3_656 . . . ?
Ce01 O006 C00S C00D 97.1(3) 3_656 . . . ?
Ce01 O007 C00F O004 8.1(6) . . . . ?
Ce01 O007 C00F C00O -170.4(3) . . . . ?
Ce01 O009 C00J O00A 10.2(15) 1_655 . . . ?
Ce01 O009 C00J C00U -170.7(11) 1_655 . . . ?
Ce01 O00A C00J O009 -45.3(6) 2_746 . . . ?
Ce01 O00A C00J C00U 135.6(3) 2_746 . . . ?
Ce01 O00B C00S O006 -26.2(8) . . . . ?
Ce01 O00B C00S C00D 154.4(5) . . . . ?
O003 C00I C00Z O002 -178.0(2) . . . . ?
O003 C00I C00Z C00K 59.8(3) . . . . ?
O004 C00F C00O C00L -1.0(5) . . . . ?
O004 C00F C00O C00Q -178.3(3) . . . . ?
O007 C00F C00O C00L 177.6(3) . . . . ?
O007 C00F C00O C00Q 0.3(4) . . . . ?
O009 C00J C00U C00N 174.7(3) . . . . ?
O009 C00J C00U C00V -3.3(5) . . . . ?
O00A C00J C00U C00N -6.2(5) . . . . ?
O00A C00J C00U C00V 175.9(3) . . . . ?
C00D C00E C00P C00G 1.6(5) . . . . ?
C00D C010 C011 C00G 1.0(5) . . . . ?
C00E C00D C00S O006 28.4(5) . . . . ?
C00E C00D C00S O00B -152.2(3) . . . . ?
C00E C00D C010 C011 -0.6(5) . . . . ?
C00F C00O C00Q C00Y 176.3(3) . . . . ?
C00G C00I C00Z O002 -56.0(3) . . . . ?
C00G C00I C00Z C00K -178.2(2) . . . . ?
C00I C00G C00P C00E 178.2(3) . . . . ?
C00I C00G C011 C010 -179.5(3) . . . . ?
C00J C00U C00V C00X 177.2(3) . . . . ?
C00K C00M C00N C00U 0.8(5) . . . . ?
C00L C00O C00Q C00Y -1.1(5) . . . . ?
C00M C00K C00X C00V 0.8(5) . . . . ?
C00M C00K C00Z O002 152.3(3) . . . . ?
C00M C00K C00Z C00I -89.0(3) . . . . ?
C00M C00N C00U C00J -177.7(3) . . . . ?
C00M C00N C00U C00V 0.3(5) . . . . ?
C00N C00U C00V C00X -0.8(5) . . . . ?
C00O C00L C00T C00H -0.2(5) . . . . ?
C00O C00Q C00Y C00H -1.6(5) . . . . ?
C00P C00G C00I O003 -124.1(3) . . . . ?
C00P C00G C00I C00Z 116.5(3) . . . . ?
C00P C00G C011 C010 -0.1(5) . . . . ?
C00S C00D C00E C00P 178.5(3) . . . . ?
C00S C00D C010 C011 -179.8(3) . . . . ?
C00T C00H C00W O005 41.2(4) . . . . ?
C00T C00H C00W C00W -78.9(4) . . . 3_566 ?
C00T C00H C00Y C00Q 3.3(5) . . . . ?
C00T C00L C00O C00F -175.3(3) . . . . ?
C00T C00L C00O C00Q 2.0(5) . . . . ?
C00U C00V C00X C00K 0.2(5) . . . . ?
C00W C00H C00T C00L 173.5(3) . . . . ?
C00W C00H C00Y C00Q -172.7(3) . . . . ?
C00X C00K C00M C00N -1.4(5) . . . . ?
C00X C00K C00Z O002 -31.1(4) . . . . ?
C00X C00K C00Z C00I 87.6(3) . . . . ?
C00Y C00H C00T C00L -2.5(5) . . . . ?
C00Y C00H C00W O005 -142.9(3) . . . . ?
C00Y C00H C00W C00W 97.1(4) . . . 3_566 ?
C00Z C00K C00M C00N 175.3(3) . . . . ?
C00Z C00K C00X C00V -175.8(3) . . . . ?
C010 C00D C00E C00P -0.7(5) . . . . ?
C010 C00D C00S O006 -152.5(3) . . . . ?
C010 C00D C00S O00B 27.0(5) . . . . ?
C011 C00G C00I O003 55.4(4) . . . . ?
C011 C00G C00I C00Z -64.1(4) . . . . ?
C011 C00G C00P C00E -1.2(5) . . . . ?
