#------------------------------------------------------------------------------
#$Date: 2022-02-04 21:31:48 +0200 (Fri, 04 Feb 2022) $
#$Revision: 272651 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/90/7709038.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_7709038
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         'C11 H11 Ce N2 O8, H2 O'
_chemical_formula_sum            'C11 H13 Ce N2 O9'
_chemical_formula_weight         457.35
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     heavy
_audit_creation_date             2017-03-13
_audit_creation_method
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_audit_update_record
;
2021-09-20 deposited with the CCDC.	2021-11-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.062(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.8285(3)
_cell_length_b                   10.1903(9)
_cell_length_c                   9.1832(3)
_cell_measurement_reflns_used    7899
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.2000
_cell_measurement_theta_min      3.9860
_cell_volume                     1481.22(14)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3046
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -29.00  92.00   1.00   14.00    --   11.87  19.00 -60.00  121
  2  ω    -63.00  36.00   1.00   14.00    --   11.87 -37.00 120.00   99
  3  ω    -39.00 -14.00   1.00   14.00    --  -10.70  57.00-150.00   25
  4  ω    -20.00  30.00   1.00   14.00    --  -10.70 -99.00 -60.00   50
  5  ω    -83.00  17.00   1.00   14.00    --  -10.70 -57.00  60.00  100
  6  ω     34.00  99.00   1.00   14.00    --   11.87-178.00 120.00   65
  7  ω     34.00  99.00   1.00   14.00    --   11.87-178.00   0.00   65
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0576734000
_diffrn_orient_matrix_UB_12      -0.0289197000
_diffrn_orient_matrix_UB_13      0.0546367000
_diffrn_orient_matrix_UB_21      0.0157110000
_diffrn_orient_matrix_UB_22      -0.0769905000
_diffrn_orient_matrix_UB_23      0.0087430000
_diffrn_orient_matrix_UB_31      0.0489165000
_diffrn_orient_matrix_UB_32      -0.0094793000
_diffrn_orient_matrix_UB_33      0.0615677000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.913
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10412
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.852
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.715
_diffrn_reflns_theta_min         3.251
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.123
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78895
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.051
_exptl_crystal_description       block
_exptl_crystal_F_000             892
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.378
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.077
_refine_ls_abs_structure_details
;
 Flack x determined using 1578 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).

Hooft y: -0.012(7) Olex2
Flack x: -0.028(7) Shelx 2016
;
_refine_ls_abs_structure_Flack   -0.028(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         3584
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0178
_refine_ls_R_factor_gt           0.0169
_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)+(0.0165P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0357
_refine_ls_wR_factor_ref         0.0363
_reflns_Friedel_coverage         0.864
_reflns_Friedel_fraction_full    0.989
_reflns_Friedel_fraction_max     0.791
_reflns_number_gt                3501
_reflns_number_total             3584
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt03514b2.cif
_cod_data_source_block           fvs3
_cod_depositor_comments
'Adding full bibliography for 7709038--7709041.cif.'
_cod_original_cell_volume        1481.22(15)
_cod_database_code               7709038
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C20 H20 N2 O2 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 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
The DMF was modeled as disordered over two positions related by a rotation about the metal carbonyl 
bond. The occupancy was originally linked to a free variable but refined to approximately 70:30 and 
was fixed at this for the rest of the refinement.
The hydrogens were located in a difference map but placed at calculated positions for the refinement.

1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
O12 \\sim C13 \\sim N14 \\sim C14 \\sim C15: within 1.7A with sigma of 0.003
and sigma for terminal atoms of 0.006
3. Others
 Fixed Sof: C13(0.7) H13(0.7) N14(0.7) C14(0.7) H14A(0.7) H14B(0.7) H14C(0.7)
 C15(0.7) H15A(0.7) H15B(0.7) H15C(0.7) C13A(0.3) H13A(0.3) N14A(0.3) C14A(0.3)
 H14D(0.3) H14E(0.3) H14F(0.3) C15A(0.3) H15D(0.3) H15E(0.3) H15F(0.3)
4.a Free rotating group:
 O17(H17A,H17B)
4.b Rotating group:
 O16(H16A,H16B)
4.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C13(H13), C6(H6), C13A(H13A)
4.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C14A(H14D,H14E,H14F), C15A(H15D,
 H15E,H15F)
;
_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 1.574
_oxdiff_exptl_absorpt_empirical_full_min 0.687
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -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
Ce1 Ce -0.49984(2) -0.43156(2) -0.74922(2) 0.01007(5) Uani 1 1 d . . . . .
O2 O -0.64756(17) -0.4509(3) -0.3208(3) 0.0182(6) Uani 1 1 d . . . . .
O10 O -0.87088(15) 0.0165(3) -0.6131(3) 0.0174(6) Uani 1 1 d . . . . .
O11 O -0.88331(18) -0.1097(3) -0.4160(3) 0.0232(6) Uani 1 1 d . . . . .
O16 O -0.49374(17) -0.6773(3) -0.6943(3) 0.0215(6) Uani 1 1 d . . . . .
H16A H -0.5289 -0.7212 -0.7508 0.032 Uiso 1 1 d GR . . . .
H16B H -0.5078 -0.6928 -0.6030 0.032 Uiso 1 1 d GR . . . .
O9 O -0.56115(16) -0.2692(3) -0.9227(3) 0.0184(6) Uani 1 1 d . . . . .
O12 O -0.44727(18) -0.2200(3) -0.6579(3) 0.0250(6) Uani 1 1 d . U . . .
C10 C -0.8477(3) -0.0736(4) -0.5312(5) 0.0161(10) Uani 1 1 d . . . . .
C2 C -0.6185(3) -0.4121(4) -0.4382(5) 0.0139(9) Uani 1 1 d . . . . .
C3 C -0.6639(2) -0.3129(4) -0.5305(4) 0.0142(7) Uani 1 1 d . . . . .
C4 C -0.7354(2) -0.2452(5) -0.4824(5) 0.0161(10) Uani 1 1 d . . . . .
H4 H -0.7597 -0.2629 -0.3900 0.019 Uiso 1 1 calc R . . . .
C8 C -0.6178(2) -0.1854(4) -0.8939(4) 0.0175(8) Uani 1 1 d . . . . .
N3 N -0.62950(18) -0.2919(3) -0.6614(3) 0.0125(6) Uani 1 1 d . . . . .
C7 C -0.6628(2) -0.2023(4) -0.7503(4) 0.0140(7) Uani 1 1 d . . . . .
C13 C -0.4490(4) -0.1432(7) -0.5585(7) 0.0290(12) Uani 0.7 1 d . U P A 1
H13 H -0.5019 -0.1111 -0.5252 0.035 Uiso 0.7 1 calc R . P A 1
O8 O -0.6381(3) -0.0901(4) -0.9728(4) 0.0294(10) Uani 1 1 d . . . . .
C5 C -0.7701(2) -0.1502(4) -0.5755(4) 0.0145(7) Uani 1 1 d . . . . .
C6 C -0.7330(2) -0.1283(4) -0.7108(4) 0.0158(8) Uani 1 1 d . . . . .
H6 H -0.7552 -0.0639 -0.7751 0.019 Uiso 1 1 calc R . . . .
O1 O -0.54613(17) -0.4499(2) -0.4875(3) 0.0149(6) Uani 1 1 d . . . . .
N14 N -0.3774(8) -0.1017(12) -0.4933(14) 0.0428(18) Uani 0.7 1 d . U P A 1
C14 C -0.2970(4) -0.1478(8) -0.5366(9) 0.0462(18) Uani 0.7 1 d . U P A 1
H14A H -0.3020 -0.2378 -0.5732 0.069 Uiso 0.7 1 calc GR . P A 1
H14B H -0.2585 -0.1463 -0.4530 0.069 Uiso 0.7 1 calc GR . P A 1
H14C H -0.2746 -0.0911 -0.6137 0.069 Uiso 0.7 1 calc GR . P A 1
C15 C -0.3878(7) -0.0038(13) -0.3761(12) 0.079(3) Uani 0.7 1 d . U P A 1
H15A H -0.3815 0.0847 -0.4167 0.118 Uiso 0.7 1 calc GR . P A 1
H15B H -0.3447 -0.0182 -0.3011 0.118 Uiso 0.7 1 calc GR . P A 1
H15C H -0.4440 -0.0128 -0.3329 0.118 Uiso 0.7 1 calc GR . P A 1
O17 O -0.5905(3) -0.8846(4) -0.7673(4) 0.0504(11) Uani 1 1 d . . . . .
H17A H -0.6103 -0.9323 -0.8352 0.076 Uiso 1 1 d G . . . .
H17B H -0.6121 -0.9076 -0.6866 0.076 Uiso 1 1 d G . . . .
C13A C -0.4068(13) -0.200(2) -0.531(2) 0.043(4) Uiso 0.3 1 d . . P A 2
H13A H -0.3843 -0.2750 -0.4836 0.052 Uiso 0.3 1 calc R . P A 2
N14A N -0.3959(13) -0.089(2) -0.470(2) 0.028(5) Uiso 0.3 1 d . . P A 2
C14A C -0.3507(13) -0.0801(19) -0.330(2) 0.043(5) Uiso 0.3 1 d . . P A 2
H14D H -0.3367 -0.1685 -0.2952 0.065 Uiso 0.3 1 calc GR . P A 2
H14E H -0.3868 -0.0363 -0.2578 0.065 Uiso 0.3 1 calc GR . P A 2
H14F H -0.2986 -0.0295 -0.3428 0.065 Uiso 0.3 1 calc GR . P A 2
C15A C -0.4375(17) 0.031(3) -0.510(3) 0.080(8) Uiso 0.3 1 d . . P A 2
H15D H -0.4853 0.0113 -0.5745 0.120 Uiso 0.3 1 calc GR . P A 2
H15E H -0.3974 0.0881 -0.5614 0.120 Uiso 0.3 1 calc GR . P A 2
H15F H -0.4580 0.0757 -0.4226 0.120 Uiso 0.3 1 calc GR . P A 2
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
O2 Ce1 C2 24.26(10) 2_544 2_544 ?
O10 Ce1 O2 138.32(9) 3_545 2_544 ?
O10 Ce1 O16 69.90(9) 3_545 . ?
O10 Ce1 O9 142.47(9) 3_545 . ?
O10 Ce1 O12 74.58(10) 3_545 . ?
O10 Ce1 C2 134.28(11) 3_545 2_544 ?
O10 Ce1 N3 127.70(9) 3_545 . ?
O10 Ce1 O1 74.96(9) 3_545 . ?
O10 Ce1 O1 124.18(9) 3_545 2_544 ?
O11 Ce1 O2 125.34(9) 4_544 2_544 ?
O11 Ce1 O10 74.15(9) 4_544 3_545 ?
O11 Ce1 O16 105.35(10) 4_544 . ?
O11 Ce1 O9 77.18(9) 4_544 . ?
O11 Ce1 O12 78.85(10) 4_544 . ?
O11 Ce1 C2 101.61(11) 4_544 2_544 ?
O11 Ce1 N3 133.84(10) 4_544 . ?
O11 Ce1 O1 76.37(9) 4_544 2_544 ?
O11 Ce1 O1 146.48(9) 4_544 . ?
O16 Ce1 O2 69.32(9) . 2_544 ?
O16 Ce1 C2 67.59(11) . 2_544 ?
O16 Ce1 N3 119.99(9) . . ?
O16 Ce1 O1 73.85(8) . 2_544 ?
O9 Ce1 O2 78.64(9) . 2_544 ?
O9 Ce1 O16 142.27(10) . . ?
O9 Ce1 C2 74.98(11) . 2_544 ?
O9 Ce1 N3 62.14(9) . . ?
O9 Ce1 O1 70.24(9) . 2_544 ?
O9 Ce1 O1 123.04(8) . . ?
O12 Ce1 O2 139.71(9) . 2_544 ?
O12 Ce1 O16 141.20(10) . . ?
O12 Ce1 O9 76.54(11) . . ?
O12 Ce1 C2 150.60(12) . 2_544 ?
O12 Ce1 N3 71.60(9) . . ?
O12 Ce1 O1 142.03(9) . 2_544 ?
O12 Ce1 O1 80.71(9) . . ?
N3 Ce1 O2 68.84(8) . 2_544 ?
N3 Ce1 C2 88.66(11) . 2_544 ?
O1 Ce1 O2 86.94(9) . 2_544 ?
O1 Ce1 O2 49.36(8) 2_544 2_544 ?
O1 Ce1 O16 75.54(8) . . ?
O1 Ce1 C2 109.18(10) . 2_544 ?
O1 Ce1 C2 25.27(11) 2_544 2_544 ?
O1 Ce1 N3 61.25(9) . . ?
O1 Ce1 N3 106.88(9) 2_544 . ?
O1 Ce1 O1 133.24(8) . 2_544 ?
C2 O2 Ce1 91.8(2) . 2_545 ?
C10 O10 Ce1 135.6(3) . 3_455 ?
C10 O11 Ce1 145.2(3) . 4_445 ?
Ce1 O16 H16A 110.9 . . ?
Ce1 O16 H16B 110.7 . . ?
H16A O16 H16B 108.0 . . ?
C8 O9 Ce1 126.1(2) . . ?
C13 O12 Ce1 145.2(3) . . ?
C13A O12 Ce1 126.1(9) . . ?
O10 C10 O11 126.5(4) . . ?
O10 C10 C5 117.2(4) . . ?
O11 C10 C5 116.2(4) . . ?
O2 C2 Ce1 64.0(2) . 2_545 ?
O2 C2 C3 121.9(4) . . ?
O2 C2 O1 122.8(4) . . ?
C3 C2 Ce1 168.3(3) . 2_545 ?
O1 C2 Ce1 59.4(2) . 2_545 ?
O1 C2 C3 115.3(4) . . ?
C4 C3 C2 122.8(4) . . ?
N3 C3 C2 114.8(3) . . ?
N3 C3 C4 122.4(4) . . ?
C3 C4 H4 121.2 . . ?
C3 C4 C5 117.7(4) . . ?
C5 C4 H4 121.2 . . ?
O9 C8 C7 116.1(3) . . ?
O8 C8 O9 125.7(4) . . ?
O8 C8 C7 118.2(4) . . ?
C3 N3 Ce1 120.6(2) . . ?
C7 N3 Ce1 119.5(2) . . ?
C7 N3 C3 119.9(3) . . ?
N3 C7 C8 115.3(3) . . ?
N3 C7 C6 121.8(3) . . ?
C6 C7 C8 122.9(3) . . ?
O12 C13 H13 119.3 . . ?
O12 C13 N14 121.4(7) . . ?
N14 C13 H13 119.3 . . ?
C4 C5 C10 120.6(4) . . ?
C6 C5 C10 120.1(3) . . ?
C6 C5 C4 119.3(3) . . ?
C7 C6 C5 118.9(3) . . ?
C7 C6 H6 120.6 . . ?
C5 C6 H6 120.6 . . ?
Ce1 O1 Ce1 138.93(11) . 2_545 ?
C2 O1 Ce1 124.9(3) . . ?
C2 O1 Ce1 95.3(2) . 2_545 ?
C13 N14 C14 121.8(9) . . ?
C13 N14 C15 116.2(11) . . ?
C14 N14 C15 122.0(10) . . ?
N14 C14 H14A 109.5 . . ?
N14 C14 H14B 109.5 . . ?
N14 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N14 C15 H15A 109.5 . . ?
N14 C15 H15B 109.5 . . ?
N14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
H17A O17 H17B 109.4 . . ?
O12 C13A H13A 117.1 . . ?
N14A C13A O12 125.7(19) . . ?
N14A C13A H13A 117.1 . . ?
C13A N14A C14A 120.6(19) . . ?
C13A N14A C15A 125(2) . . ?
C15A N14A C14A 113(2) . . ?
N14A C14A H14D 109.5 . . ?
N14A C14A H14E 109.5 . . ?
N14A C14A H14F 109.5 . . ?
H14D C14A H14E 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
N14A C15A H15D 109.5 . . ?
N14A C15A H15E 109.5 . . ?
N14A C15A H15F 109.5 . . ?
H15D C15A H15E 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
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 2.707(3) 2_544 ?
Ce1 O10 2.450(2) 3_545 ?
Ce1 O11 2.435(3) 4_544 ?
Ce1 O16 2.557(3) . ?
Ce1 O9 2.493(3) . ?
Ce1 O12 2.458(3) . ?
Ce1 C2 3.011(4) 2_544 ?
Ce1 N3 2.625(3) . ?
Ce1 O1 2.520(3) . ?
Ce1 O1 2.604(3) 2_544 ?
O2 Ce1 2.707(3) 2_545 ?
O2 C2 1.238(5) . ?
O10 Ce1 2.450(2) 3_455 ?
O10 C10 1.242(5) . ?
O11 Ce1 2.435(3) 4_445 ?
O11 C10 1.254(5) . ?
O16 H16A 0.8819 . ?
O16 H16B 0.8823 . ?
O9 C8 1.266(5) . ?
O12 C13 1.203(7) . ?
O12 C13A 1.34(2) . ?
C10 C5 1.512(6) . ?
C2 Ce1 3.011(4) 2_545 ?
C2 C3 1.503(5) . ?
C2 O1 1.291(5) . ?
C3 C4 1.397(6) . ?
C3 N3 1.338(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.403(6) . ?
C8 C7 1.510(5) . ?
C8 O8 1.253(5) . ?
N3 C7 1.333(5) . ?
C7 C6 1.391(5) . ?
C13 H13 0.9500 . ?
C13 N14 1.349(14) . ?
C5 C6 1.393(5) . ?
C6 H6 0.9500 . ?
O1 Ce1 2.604(3) 2_545 ?
N14 C14 1.415(13) . ?
N14 C15 1.477(14) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
O17 H17A 0.8502 . ?
O17 H17B 0.8502 . ?
C13A H13A 0.9500 . ?
C13A N14A 1.28(3) . ?
N14A C14A 1.47(3) . ?
N14A C15A 1.44(3) . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 0.9800 . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
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
O16 H16A O17 0.88 1.94 2.693(5) 143.1 .
O16 H16B O9 0.88 1.90 2.768(4) 168.0 2_545
O17 H17A O8 0.85 2.09 2.918(6) 163.7 1_545
O17 H17B O8 0.85 2.01 2.820(5) 160.0 2_545
