#------------------------------------------------------------------------------
#$Date: 2022-02-04 20:31:48 +0100 (vie 04 de feb de 2022) $
#$Revision: 272651 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/90/7709041.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_7709041
loop_
_publ_author_name
'Fonseca de Lima, Juliana'
'Moreno, Fernanda V. S.'
'Menezes, Bruno A. T.'
'da Silva Barbosa, Jader'
'Waddington, Matthew C.'
'Franklin, Siân A'
'Clarkson, Guy J.'
'Walker, Marc'
'Serra, Osvaldo A.'
'Walton, Richard I.'
_publ_section_title
;
 Investigation of the preparation and reactivity of metal-organic
 frameworks of cerium and pyridine-2,4,6-tricarboxylate.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              145
_journal_page_last               155
_journal_paper_doi               10.1039/d1dt03514b
_journal_volume                  51
_journal_year                    2021
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C16 H16 Ce2 N2 O18'
_chemical_formula_sum            'C16 H16 Ce2 N2 O18'
_chemical_formula_weight         804.55
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yc'
_space_group_name_H-M_alt        'P 1 c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2021-09-20
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-09-20 deposited with the CCDC.	2021-11-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.4339(12)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.70661(9)
_cell_length_b                   9.44049(14)
_cell_length_c                   17.0698(2)
_cell_measurement_reflns_used    29097
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.5340
_cell_measurement_theta_min      3.0450
_cell_volume                     1079.78(3)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43d (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43d (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43d (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2833
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 0.999
_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     35.00 102.00   1.00   13.50    --   13.26 178.00  60.00   67
  2  ω    -75.00 101.00   1.00   13.50    --   13.26   0.00-180.00  176
  3  ω    -25.00  27.00   1.00   13.50    --  -14.04 -99.00 -60.00   52
  4  ω    -25.00  27.00   1.00   13.50    --  -14.04 -99.00  30.00   52
  5  ω    -42.00  59.00   1.00   13.50    --  -14.04  57.00  60.00  101
  6  ω    -25.00  27.00   1.00   13.50    --  -14.04 -99.00   0.00   52
  7  ω    -61.00  38.00   1.00   13.50    --   13.26 -38.00  90.00   99
  8  ω    -15.00  86.00   1.00   13.50    --   13.26  57.00-120.00  101
  9  ω   -101.00 -53.00   1.00   13.50    --  -14.04 178.00 120.00   48
 10  ω    -75.00 -24.00   1.00   13.50    --  -14.04 134.00-131.00   51
 11  ω    -47.00  62.00   1.00   13.50    --  -14.04  77.00 120.00  109
 12  ω    -25.00  54.00   1.00   13.50    --   13.26 -99.00-120.00   79
 13  ω    -25.00  54.00   1.00   13.50    --   13.26 -99.00  30.00   79
 14  ω    -25.00  27.00   1.00   13.50    --  -14.04 -99.00  60.00   52
 15  ω    -76.00 -26.00   1.00   13.50    --  -14.04 136.00  47.00   50
 16  ω    -25.00  27.00   1.00   13.50    --  -14.04 -99.00 -90.00   52
 17  ω    -47.00  62.00   1.00   13.50    --  -14.04  77.00-180.00  109
 18  ω    -47.00 -22.00   1.00   13.50    --  -14.04  77.00  30.00   25
 19  ω    -25.00  27.00   1.00   13.50    --  -14.04 -99.00-120.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0191532000
_diffrn_orient_matrix_UB_12      -0.0725066000
_diffrn_orient_matrix_UB_13      0.0075293000
_diffrn_orient_matrix_UB_21      0.0682555000
_diffrn_orient_matrix_UB_22      -0.0196522000
_diffrn_orient_matrix_UB_23      -0.0287049000
_diffrn_orient_matrix_UB_31      0.0786199000
_diffrn_orient_matrix_UB_32      -0.0006155000
_diffrn_orient_matrix_UB_33      0.0291439000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            43697
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.676
_diffrn_reflns_theta_min         2.466
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    4.264
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69073
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43d (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.475
_exptl_crystal_description       block
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.957
_refine_diff_density_min         -0.701
_refine_diff_density_rms         0.128
_refine_ls_abs_structure_details
;
 Flack x determined using 2850 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
Flack x: -0.021(7) Shelx 2018
Hooft y: -0.003(6) Olex2
Not really important as interested in the connectivity and not in defining the handedness 
of the crystal chosen. 
;
_refine_ls_abs_structure_Flack   -0.021(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         6306
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0228
_refine_ls_R_factor_gt           0.0211
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0210P)²+0.3271P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0427
_refine_ls_wR_factor_ref         0.0437
_reflns_Friedel_coverage         0.923
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.904
_reflns_number_gt                6122
_reflns_number_total             6306
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt03514b2.cif
_cod_data_source_block           mcw1
_cod_depositor_comments
'Adding full bibliography for 7709038--7709041.cif.'
_cod_original_cell_volume        1079.77(3)
_cod_database_code               7709041
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C20 H20 N2 O6 Ce'
_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.
;
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.02
_olex2_refinement_description
;
Most of the hydrogens on the chelated oxygens were located in a difference map but refined with distance
restraints.

1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 H11B-O210_$1
 2.1 with sigma of 0.01
 O108_$6-H21B
 2.35 with sigma of 0.02
 O102-H23A
 2.3 with sigma of 0.02
 H23B_$2-O111_$4
 2.4 with sigma of 0.02
 H12A-O202_$2
 2.5 with sigma of 0.02
 O11-H11A = O11-H11B = O21-H21A = O21-H21B = O22-H22A = O22-H22B
 0.85 with sigma of 0.02
 O12-H12A = O12-H12B = O13-H13A = O13-H13B = O23-H23A = O23-H23B
 0.85 with sigma of 0.015
 H12B-O208_$4
 2.4 with sigma of 0.02
 H11B-H11A = H12A-H12B = H13A-H13B = H21A-H21B = H22A-H22B = H23A-H23B
 1.4 with sigma of 0.03
3.a Aromatic/amide H refined with riding coordinates:
 C104(H104), C106(H106), C204(H204), C206(H206)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.454
_oxdiff_exptl_absorpt_empirical_full_min 0.787
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, 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
Ce1 Ce 0.96576(3) -0.07478(2) 0.70818(2) 0.00891(6) Uani 1 1 d . . . . .
Ce2 Ce 1.44799(3) 0.31751(2) 0.93646(2) 0.00850(6) Uani 1 1 d . . . . .
O11 O 0.6129(5) -0.0323(4) 0.6509(3) 0.0242(9) Uani 1 1 d D . . . .
H11A H 0.564(9) -0.092(6) 0.618(3) 0.036 Uiso 1 1 d DR . . . .
H11B H 0.533(6) -0.034(5) 0.689(2) 0.036 Uiso 1 1 d DR . . . .
O12 O 0.6929(8) -0.1942(5) 0.7916(3) 0.0417(12) Uani 1 1 d D . . . .
H12A H 0.588(7) -0.229(7) 0.768(4) 0.063 Uiso 1 1 d DR . . . .
H12B H 0.709(6) -0.222(7) 0.8383(15) 0.063 Uiso 1 1 d DR . . . .
O13 O 1.1109(7) -0.1680(6) 0.8345(2) 0.0413(13) Uani 1 1 d D . . . .
H13A H 1.042(9) -0.142(9) 0.874(3) 0.062 Uiso 1 1 d DR . . . .
H13B H 1.224(6) -0.128(9) 0.843(5) 0.062 Uiso 1 1 d DR . . . .
O21 O 1.5859(5) 0.0741(4) 0.9398(2) 0.0206(8) Uani 1 1 d D . . . .
H21A H 1.524(8) -0.003(4) 0.945(4) 0.031 Uiso 1 1 d DR . . . .
H21B H 1.700(5) 0.058(4) 0.921(3) 0.031 Uiso 1 1 d DR . . . .
O22 O 1.1502(5) 0.1600(4) 0.94299(19) 0.0188(8) Uani 1 1 d D . . . .
H22A H 1.075(8) 0.138(7) 0.904(2) 0.028 Uiso 1 1 d DR . . . .
H22B H 1.111(9) 0.126(7) 0.986(2) 0.028 Uiso 1 1 d DR . . . .
O23 O 1.1059(5) 0.4622(4) 0.9071(2) 0.0251(8) Uani 1 1 d D . . . .
H23A H 1.039(6) 0.447(6) 0.8637(16) 0.038 Uiso 1 1 d DR . . . .
H23B H 1.020(7) 0.445(7) 0.941(2) 0.038 Uiso 1 1 d DR . . . .
O101 O 0.8666(5) 0.1074(3) 0.81126(17) 0.0128(6) Uani 1 1 d . . . . .
C102 C 0.8149(6) 0.2343(5) 0.7986(2) 0.0108(8) Uani 1 1 d . . . . .
O102 O 0.7454(5) 0.3175(3) 0.84839(18) 0.0122(6) Uani 1 1 d D . . . .
C103 C 0.8396(6) 0.2900(5) 0.7167(2) 0.0091(8) Uani 1 1 d . . . . .
N103 N 0.8873(5) 0.1898(4) 0.6651(2) 0.0087(7) Uani 1 1 d . . . . .
C104 C 0.8150(6) 0.4310(4) 0.6955(2) 0.0087(8) Uani 1 1 d . . . . .
H104 H 0.786793 0.500646 0.733621 0.010 Uiso 1 1 calc R . . . .
C105 C 0.8327(6) 0.4686(5) 0.6163(2) 0.0094(8) Uani 1 1 d . . . . .
C106 C 0.8687(6) 0.3620(5) 0.5628(2) 0.0104(8) Uani 1 1 d . . . . .
H106 H 0.872911 0.382985 0.508458 0.012 Uiso 1 1 calc R . . . .
C107 C 0.8985(6) 0.2245(5) 0.5893(2) 0.0085(8) Uani 1 1 d . . . . .
C108 C 0.9477(6) 0.1042(5) 0.5351(2) 0.0109(8) Uani 1 1 d . . . . .
O108 O 0.9246(5) 0.1252(4) 0.46369(18) 0.0188(7) Uani 1 1 d D . . . .
O109 O 1.0063(5) -0.0095(4) 0.5682(2) 0.0134(7) Uani 1 1 d . . . . .
C110 C 0.8090(6) 0.6210(5) 0.5896(2) 0.0109(8) Uani 1 1 d . . . . .
O110 O 0.8434(5) 0.7138(4) 0.64099(19) 0.0187(7) Uani 1 1 d . . . . .
O111 O 0.7585(5) 0.6420(4) 0.51932(18) 0.0128(6) Uani 1 1 d D . . . .
O201 O 1.3748(5) 0.7747(3) 0.57037(18) 0.0123(6) Uani 1 1 d . . . . .
C202 C 1.3207(6) 0.7056(5) 0.6284(2) 0.0108(8) Uani 1 1 d . . . . .
O202 O 1.2622(5) 0.7575(4) 0.69085(18) 0.0155(7) Uani 1 1 d D . . . .
C203 C 1.3350(6) 0.5463(5) 0.6208(2) 0.0088(8) Uani 1 1 d . . . . .
N203 N 1.3782(5) 0.5010(4) 0.5485(2) 0.0093(7) Uani 1 1 d . . . . .
C204 C 1.3143(6) 0.4535(5) 0.6828(2) 0.0101(8) Uani 1 1 d . . . . .
H204 H 1.288376 0.487875 0.733677 0.012 Uiso 1 1 calc R . . . .
C205 C 1.3324(6) 0.3088(5) 0.6690(2) 0.0097(8) Uani 1 1 d . . . . .
C206 C 1.3713(6) 0.2621(5) 0.5939(3) 0.0105(8) Uani 1 1 d . . . . .
H206 H 1.380588 0.163748 0.582748 0.013 Uiso 1 1 calc R . . . .
C207 C 1.3962(6) 0.3626(5) 0.5354(2) 0.0093(8) Uani 1 1 d . . . . .
C208 C 1.4547(7) 0.3254(5) 0.4529(3) 0.0124(9) Uani 1 1 d . . . . .
O208 O 1.4541(7) 0.1972(3) 0.4330(2) 0.0196(7) Uani 1 1 d D . . . .
O209 O 1.4962(5) 0.4279(3) 0.40886(18) 0.0148(7) Uani 1 1 d . . . . .
C210 C 1.3093(6) 0.2056(5) 0.7367(2) 0.0095(8) Uani 1 1 d . . . . .
O210 O 1.2767(5) 0.0766(4) 0.71992(19) 0.0124(6) Uani 1 1 d D . . . .
O211 O 1.3222(5) 0.2570(4) 0.80373(18) 0.0170(7) Uani 1 1 d . . . . .
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'
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
O11 Ce1 O12 67.59(16) . . ?
O11 Ce1 O101 83.95(11) . . ?
O11 Ce1 N103 64.89(12) . . ?
O11 Ce1 O202 139.63(12) . 1_545 ?
O12 Ce1 N103 114.91(14) . . ?
O13 Ce1 O11 135.19(15) . . ?
O13 Ce1 O12 68.50(17) . . ?
O13 Ce1 O101 75.31(13) . . ?
O13 Ce1 N103 129.77(15) . . ?
O13 Ce1 O109 149.66(13) . . ?
O13 Ce1 O202 66.77(12) . 1_545 ?
O13 Ce1 O210 80.82(15) . . ?
O101 Ce1 O12 73.06(12) . . ?
O101 Ce1 N103 60.32(11) . . ?
O101 Ce1 O202 135.73(10) . 1_545 ?
O109 Ce1 O11 74.40(13) . . ?
O109 Ce1 O12 137.22(14) . . ?
O109 Ce1 O101 122.21(11) . . ?
O109 Ce1 N103 61.94(11) . . ?
O109 Ce1 O202 85.73(10) . 1_545 ?
O109 Ce1 O210 79.24(11) . . ?
O110 Ce1 O11 70.06(12) 1_545 . ?
O110 Ce1 O12 70.93(13) 1_545 . ?
O110 Ce1 O13 103.33(15) 1_545 . ?
O110 Ce1 O101 141.46(11) 1_545 . ?
O110 Ce1 N103 125.76(11) 1_545 . ?
O110 Ce1 O109 78.39(12) 1_545 . ?
O110 Ce1 O202 71.73(11) 1_545 1_545 ?
O110 Ce1 O210 139.74(12) 1_545 . ?
O202 Ce1 O12 111.04(14) 1_545 . ?
O202 Ce1 N103 134.00(11) 1_545 . ?
O210 Ce1 O11 133.56(11) . . ?
O210 Ce1 O12 142.42(13) . . ?
O210 Ce1 O101 78.69(11) . . ?
O210 Ce1 N103 69.07(10) . . ?
O210 Ce1 O202 73.61(11) . 1_545 ?
O21 Ce2 O22 75.24(13) . . ?
O21 Ce2 O23 141.96(12) . . ?
O21 Ce2 O102 73.30(11) . 1_655 ?
O21 Ce2 O111 80.06(12) . 2_665 ?
O21 Ce2 O201 75.23(12) . 2_565 ?
O21 Ce2 N203 131.82(12) . 2_565 ?
O22 Ce2 O23 68.55(13) . . ?
O22 Ce2 O102 132.39(11) . 1_655 ?
O22 Ce2 O201 64.25(10) . 2_565 ?
O22 Ce2 N203 100.87(12) . 2_565 ?
O102 Ce2 O23 124.81(11) 1_655 . ?
O102 Ce2 N203 126.74(11) 1_655 2_565 ?
O111 Ce2 O22 135.70(11) 2_665 . ?
O111 Ce2 O23 135.22(11) 2_665 . ?
O111 Ce2 O102 71.29(10) 2_665 1_655 ?
O111 Ce2 O201 74.24(10) 2_665 2_565 ?
O111 Ce2 N203 69.96(11) 2_665 2_565 ?
O201 Ce2 O23 98.45(12) 2_565 . ?
O201 Ce2 O102 136.43(10) 2_565 1_655 ?
O201 Ce2 N203 61.02(11) 2_565 2_565 ?
N203 Ce2 O23 68.21(11) 2_565 . ?
O209 Ce2 O21 148.67(12) 2_565 . ?
O209 Ce2 O22 134.33(12) 2_565 . ?
O209 Ce2 O23 65.79(12) 2_565 . ?
O209 Ce2 O102 77.03(10) 2_565 1_655 ?
O209 Ce2 O111 81.15(11) 2_565 2_665 ?
O209 Ce2 O201 122.81(10) 2_565 2_565 ?
O209 Ce2 N203 62.18(11) 2_565 2_565 ?
O211 Ce2 O21 85.32(13) . . ?
O211 Ce2 O22 69.99(11) . . ?
O211 Ce2 O23 71.92(12) . . ?
O211 Ce2 O102 72.66(11) . 1_655 ?
O211 Ce2 O111 143.64(11) . 2_665 ?
O211 Ce2 O201 133.38(11) . 2_565 ?
O211 Ce2 N203 139.53(11) . 2_565 ?
O211 Ce2 O209 95.35(11) . 2_565 ?
Ce1 O11 H11A 118(5) . . ?
Ce1 O11 H11B 108(3) . . ?
H11A O11 H11B 105(4) . . ?
Ce1 O12 H12A 119(5) . . ?
Ce1 O12 H12B 126(4) . . ?
H12A O12 H12B 113(5) . . ?
Ce1 O13 H13A 111(5) . . ?
Ce1 O13 H13B 107(6) . . ?
H13A O13 H13B 104(5) . . ?
Ce2 O21 H21A 128(4) . . ?
Ce2 O21 H21B 120(3) . . ?
H21A O21 H21B 110(4) . . ?
Ce2 O22 H22A 125(4) . . ?
Ce2 O22 H22B 123(4) . . ?
H22A O22 H22B 112(5) . . ?
Ce2 O23 H23A 119(5) . . ?
Ce2 O23 H23B 112(4) . . ?
H23A O23 H23B 102(4) . . ?
C102 O101 Ce1 126.5(3) . . ?
O101 C102 C103 116.7(4) . . ?
O102 C102 O101 125.6(4) . . ?
O102 C102 C103 117.8(4) . . ?
C102 O102 Ce2 135.9(3) . 1_455 ?
N103 C103 C102 113.7(4) . . ?
N103 C103 C104 122.3(4) . . ?
C104 C103 C102 124.0(4) . . ?
C103 N103 Ce1 122.2(3) . . ?
C107 N103 Ce1 118.7(3) . . ?
C107 N103 C103 119.2(4) . . ?
C103 C104 H104 120.7 . . ?
C103 C104 C105 118.6(4) . . ?
C105 C104 H104 120.7 . . ?
C104 C105 C110 121.1(4) . . ?
C106 C105 C104 118.3(4) . . ?
C106 C105 C110 120.6(4) . . ?
C105 C106 H106 120.3 . . ?
C107 C106 C105 119.4(4) . . ?
C107 C106 H106 120.3 . . ?
N103 C107 C106 122.1(4) . . ?
N103 C107 C108 115.5(4) . . ?
C106 C107 C108 122.4(4) . . ?
O108 C108 C107 117.5(4) . . ?
O108 C108 O109 126.7(4) . . ?
O109 C108 C107 115.8(4) . . ?
C108 O109 Ce1 126.3(3) . . ?
O110 C110 C105 116.0(4) . . ?
O111 C110 C105 117.5(4) . . ?
O111 C110 O110 126.6(4) . . ?
C110 O110 Ce1 162.4(3) . 1_565 ?
C110 O111 Ce2 139.0(3) . 2_464 ?
C202 O201 Ce2 127.8(3) . 2_564 ?
O201 C202 C203 115.4(4) . . ?
O202 C202 O201 125.6(4) . . ?
O202 C202 C203 119.0(4) . . ?
C202 O202 Ce1 127.7(3) . 1_565 ?
N203 C203 C202 114.2(4) . . ?
N203 C203 C204 122.1(4) . . ?
C204 C203 C202 123.7(4) . . ?
C203 N203 Ce2 120.8(3) . 2_564 ?
C207 N203 Ce2 119.8(3) . 2_564 ?
C207 N203 C203 119.3(4) . . ?
C203 C204 H204 120.7 . . ?
C203 C204 C205 118.6(4) . . ?
C205 C204 H204 120.7 . . ?
C204 C205 C210 119.1(4) . . ?
C206 C205 C204 119.2(4) . . ?
C206 C205 C210 121.6(4) . . ?
C205 C206 H206 120.7 . . ?
C205 C206 C207 118.5(4) . . ?
C207 C206 H206 120.7 . . ?
N203 C207 C206 122.2(4) . . ?
N203 C207 C208 114.4(4) . . ?
C206 C207 C208 123.4(4) . . ?
O208 C208 C207 118.4(4) . . ?
O208 C208 O209 125.0(4) . . ?
O209 C208 C207 116.5(4) . . ?
C208 O209 Ce2 126.6(3) . 2_564 ?
O210 C210 C205 117.8(4) . . ?
O211 C210 C205 116.3(4) . . ?
O211 C210 O210 125.9(4) . . ?
C210 O210 Ce1 134.0(3) . . ?
C210 O211 Ce2 161.8(3) . . ?
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 O11 2.554(4) . ?
Ce1 O12 2.621(4) . ?
Ce1 O13 2.488(4) . ?
Ce1 O101 2.568(3) . ?
Ce1 N103 2.651(4) . ?
Ce1 O109 2.494(3) . ?
Ce1 O110 2.427(3) 1_545 ?
Ce1 O202 2.569(3) 1_545 ?
Ce1 O210 2.529(3) . ?
Ce2 O21 2.477(3) . ?
Ce2 O22 2.496(4) . ?
Ce2 O23 2.699(4) . ?
Ce2 O102 2.548(3) 1_655 ?
Ce2 O111 2.496(3) 2_665 ?
Ce2 O201 2.514(3) 2_565 ?
Ce2 N203 2.625(4) 2_565 ?
Ce2 O209 2.474(3) 2_565 ?
Ce2 O211 2.451(3) . ?
O11 H11A 0.85(3) . ?
O11 H11B 0.85(2) . ?
O12 H12A 0.86(2) . ?
O12 H12B 0.84(2) . ?
O13 H13A 0.86(2) . ?
O13 H13B 0.85(2) . ?
O21 H21A 0.84(3) . ?
O21 H21B 0.86(2) . ?
O22 H22A 0.84(3) . ?
O22 H22B 0.85(3) . ?
O23 H23A 0.86(2) . ?
O23 H23B 0.846(17) . ?
O101 C102 1.264(6) . ?
C102 O102 1.261(5) . ?
C102 C103 1.508(6) . ?
C103 N103 1.341(6) . ?
C103 C104 1.387(6) . ?
N103 C107 1.339(5) . ?
C104 H104 0.9500 . ?
C104 C105 1.407(6) . ?
C105 C106 1.388(6) . ?
C105 C110 1.516(6) . ?
C106 H106 0.9500 . ?
C106 C107 1.387(6) . ?
C107 C108 1.510(6) . ?
C108 O108 1.238(5) . ?
C108 O109 1.268(6) . ?
C110 O110 1.255(5) . ?
C110 O111 1.248(5) . ?
O201 C202 1.252(5) . ?
C202 O202 1.252(5) . ?
C202 C203 1.513(6) . ?
C203 N203 1.349(5) . ?
C203 C204 1.385(6) . ?
N203 C207 1.332(6) . ?
C204 H204 0.9500 . ?
C204 C205 1.392(6) . ?
C205 C206 1.391(6) . ?
C205 C210 1.524(6) . ?
C206 H206 0.9500 . ?
C206 C207 1.394(6) . ?
C207 C208 1.518(6) . ?
C208 O208 1.256(6) . ?
C208 O209 1.264(6) . ?
C210 O210 1.268(6) . ?
C210 O211 1.243(5) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O11 H11A O201 0.85(3) 1.94(4) 2.752(5) 158(6) 1_445 yes
O11 H11B O202 0.85(2) 2.68(6) 3.174(5) 118(5) 1_445 yes
O11 H11B O210 0.85(2) 2.101(14) 2.785(5) 137(3) 1_455 yes
O12 H12A O202 0.86(2) 2.51(2) 3.330(6) 160(6) 1_445 yes
O12 H12B O208 0.84(2) 2.41(3) 2.954(6) 123(3) 2_455 yes
O12 H12B O209 0.84(2) 2.72(6) 3.292(5) 126(5) 2_455 yes
O13 H13A O108 0.86(2) 1.76(3) 2.612(5) 166(8) 2 yes
O13 H13B O208 0.85(2) 2.23(8) 2.806(6) 125(7) 2 yes
O21 H21A O208 0.84(3) 1.90(4) 2.711(5) 160(6) 2 yes
O21 H21B O101 0.86(2) 2.27(4) 2.968(5) 139(3) 1_655 yes
O21 H21B O108 0.86(2) 2.39(3) 2.964(5) 125(3) 2_655 yes
O22 H22A O101 0.84(3) 2.09(3) 2.925(4) 172(6) . yes
O22 H22B O109 0.85(3) 1.94(3) 2.773(5) 167(6) 2 yes
O23 H23A O102 0.86(2) 2.32(3) 2.916(5) 126(3) . yes
O23 H23B O111 0.846(17) 2.398(19) 3.232(5) 169(5) 2_565 yes
