#------------------------------------------------------------------------------
#$Date: 2025-08-20 21:19:29 +0200 (Wed 20 de Aug de 2025) $
#$Revision: 301836 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/38/4303803.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_4303803
loop_
_publ_author_name
'T. K. Prasad'
'M. V. Rajasekharan'
_publ_contact_author_address
;School of Chemistry,
University of Hyderabad,
Hyderabad-500046,
India.
;
_publ_contact_author_email       mvrsc@uohyd.ernet.in
_publ_contact_author_fax         +91-40-2301-2460
_publ_contact_author_name        'Rajasekharan, M. V.'
_publ_contact_author_phone       +91-40-2313-4857
_publ_section_title
;
Cerium(IV)-Lanthanide(III)-Pyridine-2,6-dicarboxylic Acid System:
Coordination Salts, Chains, and Rings
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11543
_journal_page_last               11550
_journal_paper_doi               10.1021/ic901066v
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         ' C21 H9 Ce N3 O12, C7 H16 N Nd O10, 7(H2 O)  '
_chemical_formula_sum            'C28 H39 Ce N4 Nd O29'
_chemical_formula_weight         1179.99
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                109.869(4)
_cell_angle_beta                 105.466(4)
_cell_angle_gamma                99.961(4)
_cell_formula_units_Z            2
_cell_length_a                   12.101(3)
_cell_length_b                   12.923(4)
_cell_length_c                   14.729(4)
_cell_measurement_reflns_used    5773
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.98
_cell_measurement_theta_min      2.60
_cell_volume                     1997.5(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP-III (Burnett & Johnson, 1996)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_av_sigmaI/netI    0.0331
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21256
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    2.520
_exptl_absorpt_correction_T_max  0.574
_exptl_absorpt_correction_T_min  0.490
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'green yellow'
_exptl_crystal_density_diffrn    1.962
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Blocks
_exptl_crystal_F_000             1170
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.541
_refine_diff_density_min         -1.479
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     569
_refine_ls_number_reflns         9061
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0320
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0442P)²+2.1096P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0813
_refine_ls_wR_factor_ref         0.0844
_reflns_number_gt                7879
_reflns_number_total             9061
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901066v_si_002_04.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1997.6(9)
_cod_database_code               4303803
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce Ce 0.757324(16) 0.326755(15) 0.123355(14) 0.02194(6) Uani 1 1 d . . .
Nd Nd 0.627644(17) 0.742617(15) 0.480430(13) 0.02540(6) Uani 1 1 d . . .
C11 C 0.5071(3) 0.3565(3) -0.0212(3) 0.0243(7) Uani 1 1 d . . .
C12 C 0.3908(3) 0.3586(3) -0.0603(3) 0.0298(7) Uani 1 1 d . . .
H12 H 0.3626 0.3646 -0.1230 0.036 Uiso 1 1 calc R . .
C13 C 0.3169(3) 0.3516(3) -0.0035(3) 0.0327(8) Uani 1 1 d . . .
H13 H 0.2379 0.3521 -0.0283 0.039 Uiso 1 1 calc R . .
C14 C 0.3611(3) 0.3439(3) 0.0901(3) 0.0307(8) Uani 1 1 d . . .
H14 H 0.3137 0.3411 0.1300 0.037 Uiso 1 1 calc R . .
C15 C 0.4788(3) 0.3405(3) 0.1225(3) 0.0257(7) Uani 1 1 d . . .
C16 C 0.5385(3) 0.3255(3) 0.2196(3) 0.0274(7) Uani 1 1 d . . .
C17 C 0.5975(3) 0.3640(3) -0.0743(3) 0.0281(7) Uani 1 1 d . . .
C21 C 1.0201(3) 0.4432(3) 0.1065(3) 0.0242(7) Uani 1 1 d . . .
C22 C 1.1198(3) 0.5217(3) 0.1146(3) 0.0288(7) Uani 1 1 d . . .
H22 H 1.1763 0.4969 0.0875 0.035 Uiso 1 1 calc R . .
C23 C 1.1336(3) 0.6370(3) 0.1632(3) 0.0326(8) Uani 1 1 d . . .
H23 H 1.2000 0.6910 0.1694 0.039 Uiso 1 1 calc R . .
C24 C 1.0495(3) 0.6724(3) 0.2028(3) 0.0312(8) Uani 1 1 d . . .
H24 H 1.0576 0.7503 0.2353 0.037 Uiso 1 1 calc R . .
C25 C 0.9521(3) 0.5897(3) 0.1932(3) 0.0250(7) Uani 1 1 d . . .
C26 C 0.8530(3) 0.6149(3) 0.2327(3) 0.0277(7) Uani 1 1 d . . .
C27 C 0.9914(3) 0.3143(3) 0.0517(3) 0.0263(7) Uani 1 1 d . . .
C31 C 0.7078(4) 0.0464(3) 0.0786(3) 0.0377(9) Uani 1 1 d . . .
C32 C 0.7183(6) -0.0538(4) 0.0886(5) 0.076(2) Uani 1 1 d . . .
H32 H 0.6689 -0.1247 0.0376 0.091 Uiso 1 1 calc R . .
C33 C 0.8016(7) -0.0474(5) 0.1738(6) 0.105(3) Uani 1 1 d . . .
H33 H 0.8101 -0.1145 0.1814 0.126 Uiso 1 1 calc R . .
C34 C 0.8749(6) 0.0587(4) 0.2502(5) 0.078(2) Uani 1 1 d . . .
H34 H 0.9332 0.0641 0.3088 0.094 Uiso 1 1 calc R . .
C35 C 0.8582(4) 0.1554(3) 0.2360(3) 0.0410(10) Uani 1 1 d . . .
C36 C 0.9290(4) 0.2766(3) 0.3110(3) 0.0371(9) Uani 1 1 d . . .
C37 C 0.6244(4) 0.0517(3) -0.0145(3) 0.0360(9) Uani 1 1 d . . .
C41 C 0.7435(3) 0.9704(3) 0.7179(3) 0.0314(8) Uani 1 1 d . . .
C42 C 0.8038(4) 1.0385(3) 0.8226(3) 0.0401(9) Uani 1 1 d . . .
H42 H 0.8076 1.1159 0.8498 0.048 Uiso 1 1 calc R . .
C43 C 0.8570(4) 0.9901(4) 0.8847(3) 0.0454(10) Uani 1 1 d . . .
H43 H 0.8991 1.0351 0.9544 0.055 Uiso 1 1 calc R . .
C44 C 0.8487(4) 0.8739(3) 0.8443(3) 0.0375(9) Uani 1 1 d . . .
H44 H 0.8837 0.8392 0.8856 0.045 Uiso 1 1 calc R . .
C45 C 0.7860(3) 0.8121(3) 0.7399(3) 0.0286(7) Uani 1 1 d . . .
C46 C 0.7669(3) 0.6869(3) 0.6832(3) 0.0293(7) Uani 1 1 d . . .
C47 C 0.6832(4) 1.0151(3) 0.6418(3) 0.0371(9) Uani 1 1 d . . .
N11 N 0.5492(2) 0.3480(2) 0.0678(2) 0.0241(6) Uani 1 1 d . . .
N21 N 0.9381(2) 0.4771(2) 0.1456(2) 0.0227(6) Uani 1 1 d . . .
N31 N 0.7758(3) 0.1486(2) 0.1520(2) 0.0283(6) Uani 1 1 d . . .
N41 N 0.7353(3) 0.8594(2) 0.6777(2) 0.0282(6) Uani 1 1 d . . .
O11 O 0.7029(2) 0.3713(2) -0.02133(19) 0.0309(6) Uani 1 1 d . . .
O12 O 0.5658(3) 0.3641(3) -0.1604(2) 0.0500(8) Uani 1 1 d . . .
O13 O 0.6429(2) 0.3132(2) 0.23029(19) 0.0300(5) Uani 1 1 d . . .
O14 O 0.4857(3) 0.3277(2) 0.2812(2) 0.0365(6) Uani 1 1 d . . .
O21 O 0.8927(2) 0.2581(2) 0.0533(2) 0.0316(6) Uani 1 1 d . . .
O22 O 1.0577(2) 0.2721(2) 0.0114(2) 0.0358(6) Uani 1 1 d . . .
O23 O 0.7733(2) 0.5262(2) 0.2184(2) 0.0294(5) Uani 1 1 d . . .
O24 O 0.8514(3) 0.7153(2) 0.2719(2) 0.0394(7) Uani 1 1 d . . .
O31 O 0.6295(2) 0.1548(2) -0.0070(2) 0.0342(6) Uani 1 1 d . . .
O32 O 0.5600(3) -0.0360(3) -0.0888(2) 0.0529(8) Uani 1 1 d . . .
O33 O 0.9012(2) 0.3551(2) 0.2838(2) 0.0322(6) Uani 1 1 d . . .
O34 O 1.0070(3) 0.2943(3) 0.3926(3) 0.0677(11) Uani 1 1 d . . .
O41 O 0.6430(3) 0.9464(2) 0.5478(2) 0.0368(6) Uani 1 1 d . . .
O42 O 0.6767(4) 1.1145(3) 0.6768(3) 0.0660(11) Uani 1 1 d . . .
O43 O 0.7081(3) 0.6393(2) 0.59075(19) 0.0335(6) Uani 1 1 d . . .
O44 O 0.8138(3) 0.6352(2) 0.7376(2) 0.0431(7) Uani 1 1 d . . .
H44A H 0.7957 0.5703 0.7197 0.065 Uiso 1 1 d R . .
O51 O 0.8482(3) 0.8243(3) 0.5229(2) 0.0473(7) Uani 1 1 d . . .
H51A H 0.8983 0.7849 0.5458 0.071 Uiso 1 1 d R . .
H51B H 0.8744 0.8984 0.5468 0.071 Uiso 1 1 d R . .
O52 O 0.6961(3) 0.5849(3) 0.3838(3) 0.0544(9) Uani 1 1 d . . .
H52A H 0.7315 0.5823 0.3495 0.082 Uiso 1 1 d R . .
H52B H 0.7396 0.5599 0.4215 0.082 Uiso 1 1 d R . .
O53 O 0.6680(3) 0.7842(3) 0.3373(2) 0.0581(9) Uani 1 1 d . . .
H53A H 0.7234 0.7781 0.3153 0.087 Uiso 1 1 d R . .
H53B H 0.6234 0.7978 0.2817 0.087 Uiso 1 1 d R . .
O54 O 0.4357(3) 0.7382(3) 0.3582(2) 0.0421(7) Uani 1 1 d . . .
H54A H 0.4231 0.7021 0.2920 0.063 Uiso 1 1 d R . .
H54B H 0.4011 0.7974 0.3622 0.063 Uiso 1 1 d R . .
O55 O 0.4744(3) 0.7472(3) 0.5645(2) 0.0420(7) Uani 1 1 d . . .
H55A H 0.4877 0.7229 0.6093 0.063 Uiso 1 1 d R . .
H55B H 0.4597 0.8013 0.5622 0.08(2) Uiso 1 1 d R . .
O56 O 0.4809(3) 0.5470(2) 0.4113(3) 0.0483(8) Uani 1 1 d . . .
H56A H 0.4112 0.5309 0.3767 0.073 Uiso 1 1 d R . .
H56B H 0.4812 0.4706 0.3752 0.073 Uiso 1 1 d R . .
O1W O 0.7716(4) 0.4263(3) 0.6230(3) 0.0766(12) Uani 1 1 d . . .
H1A H 0.7687 0.4101 0.5688 0.115 Uiso 1 1 d R . .
H1B H 0.8285 0.4104 0.6442 0.115 Uiso 1 1 d R . .
O2W O 0.3578(5) 0.9139(4) 0.5690(4) 0.0847(13) Uani 1 1 d . . .
H2A H 0.3743 0.9382 0.5299 0.127 Uiso 1 1 d R . .
H2B H 0.4162 0.9611 0.6199 0.127 Uiso 1 1 d R . .
O3W O 0.4736(5) 0.0813(6) 0.7686(4) 0.123(2) Uani 1 1 d . . .
H3A H 0.5155 0.1296 0.8288 0.184 Uiso 1 1 d R . .
H3B H 0.5101 0.0303 0.7901 0.184 Uiso 1 1 d R . .
O4W O 0.8259(8) 0.4666(8) 0.4614(4) 0.209(5) Uani 1 1 d . . .
H4A H 0.8413 0.4309 0.4029 0.314 Uiso 1 1 d R . .
H4B H 0.8913 0.4609 0.4899 0.314 Uiso 1 1 d R . .
O5W O 0.9905(12) 0.4182(13) 0.5690(11) 0.326(8) Uani 1 1 d . . .
H5A H 1.0103 0.4306 0.6282 0.489 Uiso 1 1 d R . .
H5B H 0.9997 0.3587 0.5392 0.489 Uiso 1 1 d R . .
O6W O 0.0469(6) 0.9401(5) 0.4012(6) 0.140(2) Uani 1 1 d . . .
H6A H -0.0082 0.8770 0.3645 0.209 Uiso 1 1 d R . .
H6B H 0.0788 0.9119 0.4470 0.209 Uiso 1 1 d R . .
O7W O 0.1283(9) 0.7989(10) 0.4799(7) 0.244(6) Uani 1 1 d . . .
H7A H 0.1982 0.8323 0.5213 0.366 Uiso 1 1 d R . .
H7B H 0.1173 0.7481 0.4151 0.366 Uiso 1 1 d R . .
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'
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'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 '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
O21 Ce O31 80.64(9) . . y
O21 Ce O11 83.05(9) . . y
O31 Ce O11 76.34(9) . . y
O21 Ce O13 145.88(9) . . y
O31 Ce O13 90.59(9) . . y
O11 Ce O13 126.99(9) . . y
O21 Ce O33 84.41(10) . . y
O31 Ce O33 127.69(9) . . y
O11 Ce O33 150.35(9) . . y
O13 Ce O33 75.05(9) . . y
O21 Ce O23 126.79(8) . . y
O31 Ce O23 144.07(9) . . y
O11 Ce O23 83.99(9) . . y
O13 Ce O23 77.56(9) . . y
O33 Ce O23 82.23(9) . . y
O21 Ce N31 71.32(10) . . y
O31 Ce N31 64.13(10) . . y
O11 Ce N31 135.38(10) . . y
O13 Ce N31 75.17(9) . . y
O33 Ce N31 63.58(9) . . y
O23 Ce N31 140.55(9) . . y
O21 Ce N11 140.19(9) . . y
O31 Ce N11 71.04(9) . . y
O11 Ce N11 63.75(9) . . y
O13 Ce N11 63.40(9) . . y
O33 Ce N11 135.13(9) . . y
O23 Ce N11 73.33(9) . . y
N31 Ce N11 117.18(9) . . y
O21 Ce N21 64.08(9) . . y
O31 Ce N21 135.95(9) . . y
O11 Ce N21 74.09(9) . . y
O13 Ce N21 133.38(9) . . y
O33 Ce N21 76.27(9) . . y
O23 Ce N21 62.73(8) . . y
N31 Ce N21 121.72(9) . . y
N11 Ce N21 121.09(9) . . y
O41 Nd O52 148.54(10) . . y
O41 Nd O55 78.71(10) . . y
O52 Nd O55 132.75(11) . . y
O41 Nd O53 81.87(11) . . y
O52 Nd O53 72.45(11) . . y
O55 Nd O53 139.42(10) . . y
O41 Nd O54 80.30(10) . . y
O52 Nd O54 107.03(11) . . y
O55 Nd O54 71.14(10) . . y
O53 Nd O54 70.68(10) . . y
O41 Nd O56 142.14(10) . . y
O52 Nd O56 66.36(11) . . y
O55 Nd O56 68.85(10) . . y
O53 Nd O56 110.49(12) . . y
O54 Nd O56 71.31(10) . . y
O41 Nd O51 80.64(10) . . y
O52 Nd O51 73.37(11) . . y
O55 Nd O51 140.57(10) . . y
O53 Nd O51 68.67(11) . . y
O54 Nd O51 136.98(10) . . y
O56 Nd O51 137.16(10) . . y
O41 Nd O43 124.15(8) . . y
O52 Nd O43 69.11(10) . . y
O55 Nd O43 83.62(10) . . y
O53 Nd O43 136.19(10) . . y
O54 Nd O43 140.94(10) . . y
O56 Nd O43 71.98(10) . . y
O51 Nd O43 80.76(10) . . y
O41 Nd N41 63.06(9) . . y
O52 Nd N41 120.91(11) . . y
O55 Nd N41 71.42(10) . . y
O53 Nd N41 128.49(11) . . y
O54 Nd N41 131.52(9) . . y
O56 Nd N41 120.47(10) . . y
O51 Nd N41 69.32(10) . . y
O43 Nd N41 61.09(9) . . y
N11 C11 C12 122.0(3) . . ?
N11 C11 C17 114.0(3) . . ?
C12 C11 C17 124.0(3) . . ?
C11 C12 C13 118.3(3) . . ?
C14 C13 C12 119.8(3) . . ?
C13 C14 C15 117.8(3) . . ?
N11 C15 C14 121.9(3) . . ?
N11 C15 C16 113.6(3) . . ?
C14 C15 C16 124.5(3) . . ?
O14 C16 O13 125.8(3) . . ?
O14 C16 C15 119.5(3) . . ?
O13 C16 C15 114.7(3) . . ?
O12 C17 O11 126.2(3) . . ?
O12 C17 C11 119.5(3) . . ?
O11 C17 C11 114.3(3) . . ?
N21 C21 C22 121.6(3) . . ?
N21 C21 C27 114.0(3) . . ?
C22 C21 C27 124.4(3) . . ?
C23 C22 C21 118.8(3) . . ?
C24 C23 C22 120.0(3) . . ?
C23 C24 C25 118.6(3) . . ?
N21 C25 C24 121.6(3) . . ?
N21 C25 C26 113.6(3) . . ?
C24 C25 C26 124.8(3) . . ?
O24 C26 O23 125.5(3) . . ?
O24 C26 C25 119.7(3) . . ?
O23 C26 C25 114.8(3) . . ?
O22 C27 O21 125.9(3) . . ?
O22 C27 C21 120.8(3) . . ?
O21 C27 C21 113.4(3) . . ?
N31 C31 C32 121.4(4) . . ?
N31 C31 C37 114.2(3) . . ?
C32 C31 C37 124.4(4) . . ?
C33 C32 C31 118.8(5) . . ?
C32 C33 C34 120.5(5) . . ?
C35 C34 C33 117.6(5) . . ?
N31 C35 C34 121.7(4) . . ?
N31 C35 C36 113.8(3) . . ?
C34 C35 C36 124.6(4) . . ?
O34 C36 O33 124.7(4) . . ?
O34 C36 C35 119.9(4) . . ?
O33 C36 C35 115.4(3) . . ?
O32 C37 O31 125.4(4) . . ?
O32 C37 C31 120.8(4) . . ?
O31 C37 C31 113.8(3) . . ?
N41 C41 C42 121.6(3) . . ?
N41 C41 C47 114.8(3) . . ?
C42 C41 C47 123.6(3) . . ?
C43 C42 C41 119.1(4) . . ?
C42 C43 C44 120.3(4) . . ?
C45 C44 C43 117.1(4) . . ?
N41 C45 C44 123.2(3) . . ?
N41 C45 C46 112.1(3) . . ?
C44 C45 C46 124.7(3) . . ?
O43 C46 O44 124.3(3) . . ?
O43 C46 C45 119.8(3) . . ?
O44 C46 C45 115.9(3) . . ?
O42 C47 O41 126.2(4) . . ?
O42 C47 C41 117.4(4) . . ?
O41 C47 C41 116.4(3) . . ?
C11 N11 C15 120.1(3) . . ?
C11 N11 Ce 119.0(2) . . ?
C15 N11 Ce 120.6(2) . . ?
C21 N21 C25 119.4(3) . . ?
C21 N21 Ce 119.0(2) . . ?
C25 N21 Ce 121.5(2) . . ?
C31 N31 C35 120.0(3) . . ?
C31 N31 Ce 119.1(3) . . ?
C35 N31 Ce 120.7(2) . . ?
C41 N41 C45 118.9(3) . . ?
C41 N41 Nd 118.9(2) . . ?
C45 N41 Nd 122.2(2) . . ?
C17 O11 Ce 126.7(2) . . ?
C16 O13 Ce 127.4(2) . . ?
C27 O21 Ce 129.5(2) . . ?
C26 O23 Ce 127.2(2) . . ?
C37 O31 Ce 128.6(2) . . ?
C36 O33 Ce 126.4(2) . . ?
C47 O41 Nd 126.2(2) . . ?
C46 O43 Nd 124.5(2) . . ?
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
Ce O21 2.306(2) . y
Ce O31 2.311(3) . y
Ce O11 2.350(2) . y
Ce O13 2.386(2) . y
Ce O33 2.397(3) . y
Ce O23 2.422(2) . y
Ce N31 2.513(3) . y
Ce N11 2.525(3) . y
Ce N21 2.527(3) . y
Nd O41 2.431(3) . y
Nd O52 2.472(3) . y
Nd O55 2.488(3) . y
Nd O53 2.490(3) . y
Nd O54 2.509(3) . y
Nd O56 2.512(3) . y
Nd O51 2.513(3) . y
Nd O43 2.540(3) . y
Nd N41 2.595(3) . y
C11 N11 1.324(4) . ?
C11 C12 1.379(5) . ?
C11 C17 1.513(5) . ?
C12 C13 1.389(5) . ?
C13 C14 1.383(5) . ?
C14 C15 1.389(5) . ?
C15 N11 1.332(4) . ?
C15 C16 1.513(5) . ?
C16 O14 1.236(4) . ?
C16 O13 1.276(4) . ?
C17 O12 1.224(4) . ?
C17 O11 1.274(4) . ?
C21 N21 1.338(4) . ?
C21 C22 1.385(5) . ?
C21 C27 1.511(5) . ?
C22 C23 1.372(5) . ?
C23 C24 1.372(5) . ?
C24 C25 1.388(5) . ?
C25 N21 1.340(4) . ?
C25 C26 1.504(5) . ?
C26 O24 1.233(4) . ?
C26 O23 1.278(4) . ?
C27 O22 1.216(4) . ?
C27 O21 1.297(4) . ?
C31 N31 1.330(5) . ?
C31 C32 1.375(6) . ?
C31 C37 1.502(6) . ?
C32 C33 1.350(8) . ?
C33 C34 1.390(7) . ?
C34 C35 1.374(6) . ?
C35 N31 1.331(5) . ?
C35 C36 1.505(6) . ?
C36 O34 1.234(5) . ?
C36 O33 1.275(4) . ?
C37 O32 1.219(5) . ?
C37 O31 1.288(5) . ?
C41 N41 1.326(4) . ?
C41 C42 1.393(5) . ?
C41 C47 1.508(5) . ?
C42 C43 1.362(6) . ?
C43 C44 1.388(6) . ?
C44 C45 1.382(5) . ?
C45 N41 1.342(4) . ?
C45 C46 1.489(5) . ?
C46 O43 1.225(4) . ?
C46 O44 1.289(4) . ?
C47 O42 1.237(5) . ?
C47 O41 1.264(5) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168336826
