#------------------------------------------------------------------------------
#$Date: 2025-08-20 21:19:29 +0200 (Wed 20 de Aug de 2025) $
#$Revision: 301836 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/38/4303812.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_4303812
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         'C98 H86 Ce4 N14 Nd4 O78, 26(H2 O)'
_chemical_formula_sum            'C98 H138 Ce4 N14 Nd4 O104'
_chemical_formula_weight         4313.66
_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                106.5570(10)
_cell_angle_beta                 100.9070(10)
_cell_angle_gamma                100.9260(10)
_cell_formula_units_Z            1
_cell_length_a                   14.8485(6)
_cell_length_b                   15.1267(6)
_cell_length_c                   17.5505(7)
_cell_measurement_reflns_used    9813
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.23
_cell_volume                     3584.0(3)
_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, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.934
_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  0.0272
_diffrn_reflns_av_sigmaI/netI    0.0359
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            41682
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    2.792
_exptl_absorpt_correction_T_max  0.605
_exptl_absorpt_correction_T_min  0.560
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'pale violet'
_exptl_crystal_density_diffrn    1.999
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             2128
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         2.207
_refine_diff_density_min         -1.158
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1009
_refine_ls_number_reflns         16650
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0359P)²+11.3368P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0825
_refine_ls_wR_factor_ref         0.0847
_reflns_number_gt                15269
_reflns_number_total             16650
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901066v_si_002_13.cif
_cod_data_source_block           12
_cod_original_cell_volume        3584.0(2)
_cod_database_code               4303812
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
Nd1 Nd 0.486723(14) 0.124790(14) 0.820953(12) 0.01087(5) Uani 1 1 d . . .
Nd2 Nd -0.173598(14) 0.295609(14) 0.442971(12) 0.01304(5) Uani 1 1 d . . .
Ce1 Ce 0.225337(14) 0.300226(14) 1.043493(12) 0.00968(5) Uani 1 1 d . . .
Ce2 Ce 0.256458(15) 0.280482(14) 0.560588(12) 0.01122(5) Uani 1 1 d . . .
C11 C 0.1490(3) 0.0593(3) 0.9974(2) 0.0136(7) Uani 1 1 d . . .
C12 C 0.1324(3) -0.0308(3) 1.0044(3) 0.0194(8) Uani 1 1 d . . .
H12 H 0.0896 -0.0841 0.9612 0.023 Uiso 1 1 calc R . .
C13 C 0.1799(3) -0.0415(3) 1.0763(3) 0.0207(9) Uani 1 1 d . . .
H13 H 0.1701 -0.1025 1.0829 0.025 Uiso 1 1 calc R . .
C14 C 0.2417(3) 0.0377(3) 1.1381(3) 0.0178(8) Uani 1 1 d . . .
H14 H 0.2749 0.0320 1.1877 0.021 Uiso 1 1 calc R . .
C15 C 0.2541(3) 0.1256(3) 1.1262(2) 0.0138(7) Uani 1 1 d . . .
C16 C 0.3158(3) 0.2187(3) 1.1881(2) 0.0131(7) Uani 1 1 d . . .
C17 C 0.1024(3) 0.0830(3) 0.9245(2) 0.0145(7) Uani 1 1 d . . .
C21 C 0.0741(3) 0.3859(3) 0.9316(2) 0.0149(8) Uani 1 1 d . . .
C22 C -0.0093(3) 0.4038(3) 0.8947(3) 0.0211(9) Uani 1 1 d . . .
H22 H -0.0109 0.4319 0.8526 0.025 Uiso 1 1 calc R . .
C23 C -0.0895(3) 0.3794(3) 0.9214(3) 0.0238(9) Uani 1 1 d . . .
H23 H -0.1479 0.3888 0.8965 0.029 Uiso 1 1 calc R . .
C24 C -0.0842(3) 0.3411(3) 0.9846(3) 0.0206(9) Uani 1 1 d . . .
H24 H -0.1385 0.3248 1.0041 0.025 Uiso 1 1 calc R . .
C25 C 0.0010(3) 0.3270(3) 1.0185(2) 0.0142(7) Uani 1 1 d . . .
C26 C 0.0182(3) 0.2854(3) 1.0875(2) 0.0133(7) Uani 1 1 d . . .
C27 C 0.1670(3) 0.4070(3) 0.9083(2) 0.0149(8) Uani 1 1 d . . .
C31 C 0.4547(3) 0.3875(3) 1.0442(2) 0.0118(7) Uani 1 1 d . . .
C32 C 0.5462(3) 0.4465(3) 1.0659(2) 0.0150(8) Uani 1 1 d . . .
H32 H 0.5940 0.4251 1.0421 0.018 Uiso 1 1 calc R . .
C33 C 0.5660(3) 0.5372(3) 1.1229(2) 0.0163(8) Uani 1 1 d . . .
H33 H 0.6282 0.5785 1.1397 0.020 Uiso 1 1 calc R . .
C34 C 0.4942(3) 0.5674(3) 1.1551(2) 0.0158(8) Uani 1 1 d . . .
H34 H 0.5058 0.6300 1.1929 0.019 Uiso 1 1 calc R . .
C35 C 0.4054(3) 0.5040(3) 1.1310(2) 0.0122(7) Uani 1 1 d . . .
C36 C 0.3205(3) 0.5268(3) 1.1602(2) 0.0140(7) Uani 1 1 d . . .
C37 C 0.4221(3) 0.2889(3) 0.9813(2) 0.0112(7) Uani 1 1 d . . .
C41 C 0.4897(3) 0.3840(3) 0.5967(2) 0.0154(8) Uani 1 1 d . . .
C42 C 0.5763(3) 0.4514(3) 0.6266(3) 0.0198(8) Uani 1 1 d . . .
H42 H 0.6311 0.4363 0.6114 0.024 Uiso 1 1 calc R . .
C43 C 0.5818(3) 0.5410(3) 0.6788(3) 0.0224(9) Uani 1 1 d . . .
H43 H 0.6402 0.5890 0.6992 0.027 Uiso 1 1 calc R . .
C44 C 0.5007(3) 0.5601(3) 0.7012(2) 0.0190(8) Uani 1 1 d . . .
H44 H 0.5025 0.6218 0.7360 0.023 Uiso 1 1 calc R . .
C45 C 0.4178(3) 0.4883(3) 0.6723(2) 0.0129(7) Uani 1 1 d . . .
C46 C 0.3248(3) 0.4983(3) 0.6927(2) 0.0141(7) Uani 1 1 d . . .
C47 C 0.4695(3) 0.2876(3) 0.5325(2) 0.0162(8) Uani 1 1 d . . .
C51 C 0.1600(3) 0.1315(3) 0.3662(3) 0.0197(8) Uani 1 1 d . . .
C52 C 0.1145(3) 0.0965(3) 0.2836(3) 0.0222(9) Uani 1 1 d . . .
H52 H 0.0889 0.0299 0.2560 0.027 Uiso 1 1 calc R . .
C53 C 0.1067(3) 0.1613(3) 0.2413(2) 0.0172(8) Uani 1 1 d . . .
H53 H 0.0751 0.1396 0.1845 0.021 Uiso 1 1 calc R . .
C54 C 0.1465(3) 0.2589(3) 0.2844(2) 0.0166(8) Uani 1 1 d . . .
H54 H 0.1438 0.3045 0.2569 0.020 Uiso 1 1 calc R . .
C55 C 0.1896(3) 0.2874(3) 0.3673(2) 0.0122(7) Uani 1 1 d . . .
C56 C 0.2283(3) 0.3897(3) 0.4224(2) 0.0123(7) Uani 1 1 d . . .
C57 C 0.1724(4) 0.0698(3) 0.4188(3) 0.0285(10) Uani 1 1 d . . .
C61 C 0.0659(3) 0.2290(3) 0.6355(2) 0.0166(8) Uani 1 1 d . . .
C62 C 0.0094(3) 0.2040(3) 0.6841(3) 0.0207(9) Uani 1 1 d . . .
H62 H -0.0557 0.2042 0.6728 0.025 Uiso 1 1 calc R . .
C63 C 0.0503(3) 0.1784(3) 0.7499(3) 0.0231(9) Uani 1 1 d . . .
H63 H 0.0134 0.1613 0.7847 0.028 Uiso 1 1 calc R . .
C64 C 0.1453(3) 0.1781(3) 0.7644(3) 0.0195(8) Uani 1 1 d . . .
H64 H 0.1746 0.1607 0.8090 0.023 Uiso 1 1 calc R . .
C65 C 0.1963(3) 0.2036(3) 0.7123(2) 0.0149(8) Uani 1 1 d . . .
C66 C 0.2997(3) 0.2070(3) 0.7215(2) 0.0158(8) Uani 1 1 d . . .
C67 C 0.0313(3) 0.2586(3) 0.5629(2) 0.0154(8) Uani 1 1 d . . .
C71 C 0.5329(3) -0.0497(3) 0.8991(2) 0.0117(7) Uani 1 1 d . . .
C72 C 0.5282(3) -0.1378(3) 0.9095(2) 0.0139(7) Uani 1 1 d . . .
H72 H 0.5645 -0.1426 0.9582 0.017 Uiso 1 1 calc R . .
C73 C 0.4696(3) -0.2186(3) 0.8475(2) 0.0152(8) Uani 1 1 d . . .
H73 H 0.4638 -0.2795 0.8540 0.018 Uiso 1 1 calc R . .
C74 C 0.4195(3) -0.2104(3) 0.7762(2) 0.0149(8) Uani 1 1 d . . .
H74 H 0.3813 -0.2653 0.7319 0.018 Uiso 1 1 calc R . .
C75 C 0.4265(3) -0.1194(3) 0.7709(2) 0.0126(7) Uani 1 1 d . . .
C76 C 0.3710(3) -0.1007(3) 0.6986(2) 0.0153(8) Uani 1 1 d . . .
C77 C 0.5930(3) 0.0439(3) 0.9628(2) 0.0113(7) Uani 1 1 d . . .
N11 N 0.2089(2) 0.1353(2) 1.05702(19) 0.0118(6) Uani 1 1 d . . .
N21 N 0.0786(2) 0.3483(2) 0.99194(19) 0.0127(6) Uani 1 1 d . . .
N31 N 0.3866(2) 0.4152(2) 1.07765(19) 0.0113(6) Uani 1 1 d . . .
N41 N 0.4125(2) 0.4021(2) 0.62066(19) 0.0127(6) Uani 1 1 d . . .
N51 N 0.1958(2) 0.2249(2) 0.4077(2) 0.0144(6) Uani 1 1 d . . .
N61 N 0.1579(2) 0.2288(2) 0.64919(19) 0.0142(6) Uani 1 1 d . . .
N71 N 0.4822(2) -0.0407(2) 0.83161(19) 0.0110(6) Uani 1 1 d . . .
O11 O 0.12298(19) 0.17282(19) 0.93430(16) 0.0149(5) Uani 1 1 d . . .
O12 O 0.0513(2) 0.0197(2) 0.86237(18) 0.0241(7) Uani 1 1 d . . .
O13 O 0.31582(19) 0.29047(18) 1.16215(16) 0.0143(5) Uani 1 1 d . . .
O14 O 0.3598(2) 0.2234(2) 1.25608(17) 0.0202(6) Uani 1 1 d . . .
O21 O 0.23170(19) 0.3756(2) 0.94360(17) 0.0150(5) Uani 1 1 d . . .
O22 O 0.1753(2) 0.4508(2) 0.86000(19) 0.0232(6) Uani 1 1 d . . .
O23 O 0.10227(19) 0.27539(19) 1.10724(17) 0.0151(5) Uani 1 1 d . . .
O24 O -0.0459(2) 0.2641(2) 1.11965(17) 0.0184(6) Uani 1 1 d . . .
O31 O 0.33907(18) 0.24043(18) 0.97707(16) 0.0130(5) Uani 1 1 d . . .
O32 O 0.47517(19) 0.26081(19) 0.93861(17) 0.0153(5) Uani 1 1 d . . .
O33 O 0.24693(19) 0.45578(19) 1.13653(17) 0.0149(5) Uani 1 1 d . . .
O34 O 0.3255(2) 0.6083(2) 1.20309(19) 0.0208(6) Uani 1 1 d . . .
O41 O 0.3840(2) 0.23719(19) 0.51226(17) 0.0173(6) Uani 1 1 d . . .
O42 O 0.5337(2) 0.2624(2) 0.5030(2) 0.0258(7) Uani 1 1 d . . .
O43 O 0.25732(18) 0.42008(19) 0.66179(16) 0.0141(5) Uani 1 1 d . . .
O44 O 0.3171(2) 0.5754(2) 0.73384(18) 0.0191(6) Uani 1 1 d . . .
O51 O 0.2011(2) 0.1163(2) 0.49770(17) 0.0207(6) Uani 1 1 d . . .
O52 O 0.1571(3) -0.0171(2) 0.3869(2) 0.0459(10) Uani 1 1 d . . .
O53 O 0.25893(19) 0.40183(19) 0.49900(16) 0.0149(5) Uani 1 1 d . . .
O54 O 0.2275(2) 0.45509(19) 0.39346(17) 0.0168(6) Uani 1 1 d . . .
O61 O 0.09365(19) 0.2815(2) 0.52568(17) 0.0156(6) Uani 1 1 d . . .
O62 O -0.0526(2) 0.2613(2) 0.54460(17) 0.0186(6) Uani 1 1 d . . .
O63 O 0.3359(2) 0.2357(2) 0.66878(17) 0.0166(6) Uani 1 1 d . . .
O64 O 0.3431(2) 0.1835(2) 0.77655(17) 0.0188(6) Uani 1 1 d . . .
O71 O 0.58513(19) 0.11791(18) 0.94596(16) 0.0143(5) Uani 1 1 d . . .
O72 O 0.64490(19) 0.04210(19) 1.02719(16) 0.0151(5) Uani 1 1 d . . .
O73 O 0.3844(2) -0.01457(19) 0.70175(17) 0.0170(6) Uani 1 1 d . . .
O74 O 0.3154(2) -0.1704(2) 0.64130(18) 0.0196(6) Uani 1 1 d . . .
O81 O 0.34616(19) 0.06470(19) 0.87628(16) 0.0138(5) Uani 1 1 d . . .
H81A H 0.3364 0.1229 0.9031 0.021 Uiso 1 1 d R . .
H81B H 0.3557 0.0395 0.9180 0.021 Uiso 1 1 d R . .
O82 O 0.5017(2) 0.1861(2) 0.7062(2) 0.0297(8) Uani 1 1 d . . .
H82A H 0.5407 0.1945 0.6801 0.045 Uiso 1 1 d R . .
H82B H 0.4607 0.1923 0.6688 0.045 Uiso 1 1 d R . .
O83 O 0.6053(2) 0.0625(2) 0.75651(17) 0.0186(6) Uani 1 1 d . . .
H83A H 0.5996 0.0132 0.7301 0.028 Uiso 1 1 d R . .
H83B H 0.6606 0.0862 0.7576 0.028 Uiso 1 1 d R . .
O84 O 0.63648(19) 0.25377(19) 0.86913(17) 0.0161(6) Uani 1 1 d . . .
H84A H 0.6549 0.2766 0.9168 0.024 Uiso 1 1 d R . .
H84B H 0.6499 0.2998 0.8458 0.024 Uiso 1 1 d R . .
O91 O -0.1134(2) 0.4164(2) 0.58490(18) 0.0217(6) Uani 1 1 d . . .
H91A H -0.0794 0.4169 0.6354 0.033 Uiso 1 1 d R . .
H91B H -0.1430 0.4629 0.5999 0.033 Uiso 1 1 d R . .
O92 O -0.2491(2) 0.2162(2) 0.52776(19) 0.0265(7) Uani 1 1 d . . .
H92A H -0.2594 0.1546 0.5044 0.040 Uiso 1 1 d R . .
H92B H -0.2331 0.2319 0.5795 0.040 Uiso 1 1 d R . .
O93 O -0.3110(2) 0.3647(2) 0.46378(19) 0.0235(7) Uani 1 1 d . . .
H93A H -0.2990 0.4180 0.5003 0.035 Uiso 1 1 d R . .
H93B H -0.3495 0.3302 0.4778 0.035 Uiso 1 1 d R . .
O94 O -0.1957(2) 0.3048(2) 0.29991(17) 0.0205(6) Uani 1 1 d . . .
H94A H -0.2168 0.3563 0.3033 0.031 Uiso 1 1 d R . .
H94B H -0.2003 0.2741 0.2485 0.031 Uiso 1 1 d R . .
O95 O -0.00602(19) 0.3722(2) 0.43788(17) 0.0176(6) Uani 1 1 d . . .
H95A H 0.0357 0.3413 0.4437 0.026 Uiso 1 1 d R . .
H95B H 0.0010 0.3780 0.3905 0.026 Uiso 1 1 d R . .
O96 O -0.1117(2) 0.1643(2) 0.3768(2) 0.0340(8) Uani 1 1 d . . .
H96A H -0.1340 0.1409 0.3277 0.051 Uiso 1 1 d R . .
H96B H -0.1014 0.1301 0.4094 0.051 Uiso 1 1 d R . .
O97 O -0.1473(2) 0.4680(2) 0.43806(17) 0.0168(6) Uani 1 1 d . . .
H97A H -0.1953 0.4987 0.4415 0.025 Uiso 1 1 d R . .
H97B H -0.0875 0.5030 0.4737 0.025 Uiso 1 1 d R . .
O1W O 0.7608(2) 0.2234(2) 0.12793(18) 0.0209(6) Uani 1 1 d . . .
H1A H 0.7238 0.1594 0.0906 0.031 Uiso 1 1 d R . .
H1B H 0.8184 0.2288 0.1187 0.031 Uiso 1 1 d R . .
O2W O 0.1184(2) 0.5119(2) 0.22737(19) 0.0238(7) Uani 1 1 d . . .
H2A H 0.1610 0.4957 0.2069 0.036 Uiso 1 1 d R . .
H2B H 0.1006 0.4614 0.2395 0.036 Uiso 1 1 d R . .
O3W O 0.0831(2) 0.4613(2) 0.70711(18) 0.0217(6) Uani 1 1 d . . .
H3A H 0.1380 0.4673 0.6971 0.032 Uiso 1 1 d R . .
H3B H 0.1033 0.4579 0.7559 0.032 Uiso 1 1 d R . .
O4W O -0.0016(2) 0.6094(2) 0.71306(18) 0.0198(6) Uani 1 1 d . . .
H4A H 0.0382 0.5726 0.7120 0.030 Uiso 1 1 d R . .
H4B H 0.0158 0.6585 0.7574 0.030 Uiso 1 1 d R . .
O5W O 0.7188(2) 0.3490(2) 0.04146(19) 0.0232(6) Uani 1 1 d . . .
H5A H 0.7269 0.3128 0.0685 0.035 Uiso 1 1 d R . .
H5B H 0.7530 0.4002 0.0753 0.035 Uiso 1 1 d R . .
O6W O 0.2070(2) 0.8673(2) 0.2463(2) 0.0299(7) Uani 1 1 d . . .
H6A H 0.2121 0.8144 0.2629 0.045 Uiso 1 1 d R . .
H6B H 0.1884 0.8982 0.2868 0.045 Uiso 1 1 d R . .
O7W O 0.2090(3) 0.7047(2) 0.3004(2) 0.0334(8) Uani 1 1 d . . .
H7A H 0.1755 0.6493 0.2794 0.050 Uiso 1 1 d R . .
H7B H 0.2584 0.7009 0.2972 0.050 Uiso 1 1 d R . .
O8W O 0.4215(3) 0.1150(3) 0.3462(2) 0.0486(11) Uani 1 1 d . . .
H8A H 0.4003 0.1565 0.3242 0.073 Uiso 1 1 d R . .
H8B H 0.4535 0.1575 0.3916 0.073 Uiso 1 1 d R . .
O9W O 0.8278(3) 0.0749(3) 0.2181(2) 0.0442(10) Uani 1 1 d . . .
H9A H 0.8679 0.0391 0.1883 0.066 Uiso 1 1 d R . .
H9B H 0.7815 0.0247 0.1905 0.066 Uiso 1 1 d R . .
O10W O 0.0668(4) 0.9583(4) 0.5433(4) 0.099(2) Uani 1 1 d . . .
H10A H 0.0094 0.9485 0.5315 0.148 Uiso 1 1 d R . .
H10B H 0.1028 1.0004 0.5304 0.148 Uiso 1 1 d R . .
O11W O 0.7165(8) 0.0220(4) 0.4492(4) 0.189(6) Uani 1 1 d . . .
H11A H 0.7446 -0.0291 0.4514 0.284 Uiso 1 1 d R . .
H11B H 0.6875 0.0200 0.4020 0.284 Uiso 1 1 d R . .
O12W O 0.5802(7) 0.1269(8) 0.5813(6) 0.196(6) Uani 1 1 d . . .
H12A H 0.5255 0.0830 0.5392 0.294 Uiso 1 1 d R . .
H12B H 0.5852 0.1582 0.5499 0.294 Uiso 1 1 d R . .
O13W O 0.6296(17) -0.0170(12) 0.5520(14) 0.400(16) Uani 1 1 d . . .
H13A H 0.6796 -0.0083 0.5927 0.601 Uiso 1 1 d R . .
H13B H 0.6495 0.0198 0.5294 0.601 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
O71 Nd1 O83 84.03(9) . . y
O71 Nd1 O82 140.01(10) . . y
O83 Nd1 O82 70.77(10) . . y
O71 Nd1 O84 70.16(9) . . y
O83 Nd1 O84 71.71(9) . . y
O82 Nd1 O84 72.62(10) . . y
O71 Nd1 O73 126.07(9) . . y
O83 Nd1 O73 78.29(10) . . y
O82 Nd1 O73 79.43(10) . . y
O84 Nd1 O73 144.19(9) . . y
O71 Nd1 O32 73.30(9) . . y
O83 Nd1 O32 140.68(9) . . y
O82 Nd1 O32 107.36(10) . . y
O84 Nd1 O32 70.53(9) . . y
O73 Nd1 O32 140.95(9) . . y
O71 Nd1 O64 139.34(9) . . y
O83 Nd1 O64 136.32(9) . . y
O82 Nd1 O64 69.55(10) . . y
O84 Nd1 O64 112.07(9) . . y
O73 Nd1 O64 77.24(9) . . y
O32 Nd1 O64 70.03(9) . . y
O71 Nd1 N71 63.11(9) . . y
O83 Nd1 N71 71.22(10) . . y
O82 Nd1 N71 130.66(11) . . y
O84 Nd1 N71 122.05(9) . . y
O73 Nd1 N71 62.97(9) . . y
O32 Nd1 N71 121.98(9) . . y
O64 Nd1 N71 125.56(10) . . y
O71 Nd1 O81 84.71(9) . . y
O83 Nd1 O81 138.92(9) . . y
O82 Nd1 O81 134.39(9) . . y
O84 Nd1 O81 138.87(9) . . y
O73 Nd1 O81 76.94(9) . . y
O32 Nd1 O81 71.31(9) . . y
O64 Nd1 O81 67.49(9) . . y
N71 Nd1 O81 68.44(9) . . y
O96 Nd2 O74 76.20(11) . 2_556 y
O96 Nd2 O92 96.18(12) . . y
O74 Nd2 O92 69.18(10) 2_556 . y
O96 Nd2 O93 150.25(11) . . y
O74 Nd2 O93 74.07(10) 2_556 . y
O92 Nd2 O93 74.31(11) . . y
O96 Nd2 O91 129.76(10) . . y
O74 Nd2 O91 139.23(10) 2_556 . y
O92 Nd2 O91 76.34(10) . . y
O93 Nd2 O91 76.25(10) . . y
O96 Nd2 O94 78.90(11) . . y
O74 Nd2 O94 73.99(10) 2_556 . y
O92 Nd2 O94 142.91(10) . . y
O93 Nd2 O94 91.79(10) . . y
O91 Nd2 O94 134.41(10) . . y
O96 Nd2 O62 67.95(10) . . y
O74 Nd2 O62 119.75(9) 2_556 . y
O92 Nd2 O62 68.55(10) . . y
O93 Nd2 O62 129.70(10) . . y
O91 Nd2 O62 63.09(10) . . y
O94 Nd2 O62 137.79(9) . . y
O96 Nd2 O95 74.02(11) . . y
O74 Nd2 O95 140.84(10) 2_556 . y
O92 Nd2 O95 138.65(9) . . y
O93 Nd2 O95 131.33(9) . . y
O91 Nd2 O95 79.91(10) . . y
O94 Nd2 O95 75.80(9) . . y
O62 Nd2 O95 70.60(9) . . y
O96 Nd2 O97 130.72(11) . . y
O74 Nd2 O97 121.83(9) 2_556 . y
O92 Nd2 O97 132.65(10) . . y
O93 Nd2 O97 67.09(9) . . y
O91 Nd2 O97 68.85(9) . . y
O94 Nd2 O97 66.00(9) . . y
O62 Nd2 O97 118.31(9) . . y
O95 Nd2 O97 64.86(9) . . y
O13 Ce1 O11 125.95(9) . . y
O13 Ce1 O23 82.79(9) . . y
O11 Ce1 O23 83.13(10) . . y
O13 Ce1 O21 142.49(10) . . y
O11 Ce1 O21 83.99(9) . . y
O23 Ce1 O21 127.26(9) . . y
O13 Ce1 O33 79.25(9) . . y
O11 Ce1 O33 146.48(9) . . y
O23 Ce1 O33 78.42(9) . . y
O21 Ce1 O33 85.27(10) . . y
O13 Ce1 O31 86.17(9) . . y
O11 Ce1 O31 80.59(9) . . y
O23 Ce1 O31 149.51(9) . . y
O21 Ce1 O31 76.36(9) . . y
O33 Ce1 O31 127.15(9) . . y
O13 Ce1 N21 141.36(10) . . y
O11 Ce1 N21 70.92(10) . . y
O23 Ce1 N21 63.67(10) . . y
O21 Ce1 N21 63.76(10) . . y
O33 Ce1 N21 75.84(10) . . y
O31 Ce1 N21 132.47(10) . . y
O13 Ce1 N31 72.81(10) . . y
O11 Ce1 N31 139.23(10) . . y
O23 Ce1 N31 137.59(10) . . y
O21 Ce1 N31 69.70(10) . . y
O33 Ce1 N31 63.51(10) . . y
O31 Ce1 N31 63.64(9) . . y
N21 Ce1 N31 119.42(10) . . y
O13 Ce1 N11 62.81(10) . . y
O11 Ce1 N11 63.15(10) . . y
O23 Ce1 N11 73.19(10) . . y
O21 Ce1 N11 140.12(10) . . y
O33 Ce1 N11 134.60(10) . . y
O31 Ce1 N11 76.48(9) . . y
N21 Ce1 N11 119.30(10) . . y
N31 Ce1 N11 121.27(10) . . y
O51 Ce2 O43 149.71(10) . . y
O51 Ce2 O41 76.69(10) . . y
O43 Ce2 O41 128.56(9) . . y
O51 Ce2 O63 82.28(10) . . y
O43 Ce2 O63 87.05(9) . . y
O41 Ce2 O63 78.01(10) . . y
O51 Ce2 O53 128.57(9) . . y
O43 Ce2 O53 72.74(9) . . y
O41 Ce2 O53 92.41(10) . . y
O63 Ce2 O53 145.05(9) . . y
O51 Ce2 O61 85.22(10) . . y
O43 Ce2 O61 79.08(9) . . y
O41 Ce2 O61 146.40(10) . . y
O63 Ce2 O61 127.68(9) . . y
O53 Ce2 O61 76.98(9) . . y
O51 Ce2 N41 137.81(11) . . y
O43 Ce2 N41 64.50(10) . . y
O41 Ce2 N41 64.12(10) . . y
O63 Ce2 N41 75.19(10) . . y
O53 Ce2 N41 70.45(10) . . y
O61 Ce2 N41 136.58(10) . . y
O51 Ce2 N51 64.80(10) . . y
O43 Ce2 N51 131.20(10) . . y
O41 Ce2 N51 75.93(10) . . y
O63 Ce2 N51 141.73(10) . . y
O53 Ce2 N51 63.79(10) . . y
O61 Ce2 N51 70.76(10) . . y
N41 Ce2 N51 116.37(10) . . y
O51 Ce2 N61 76.01(11) . . y
O43 Ce2 N61 73.85(10) . . y
O41 Ce2 N61 135.19(10) . . y
O63 Ce2 N61 63.67(10) . . y
O53 Ce2 N61 132.33(10) . . y
O61 Ce2 N61 64.01(10) . . y
N41 Ce2 N61 121.91(10) . . y
N51 Ce2 N61 121.45(11) . . y
N11 C11 C12 122.1(4) . . ?
N11 C11 C17 113.1(3) . . ?
C12 C11 C17 124.8(4) . . ?
C11 C12 C13 118.3(4) . . ?
C14 C13 C12 119.4(4) . . ?
C13 C14 C15 118.6(4) . . ?
N11 C15 C14 121.8(4) . . ?
N11 C15 C16 113.0(3) . . ?
C14 C15 C16 125.2(4) . . ?
O14 C16 O13 124.9(4) . . ?
O14 C16 C15 121.7(3) . . ?
O13 C16 C15 113.4(3) . . ?
O12 C17 O11 125.3(4) . . ?
O12 C17 C11 120.7(4) . . ?
O11 C17 C11 114.0(3) . . ?
N21 C21 C22 122.0(4) . . ?
N21 C21 C27 113.7(3) . . ?
C22 C21 C27 124.2(4) . . ?
C23 C22 C21 117.9(4) . . ?
C22 C23 C24 119.7(4) . . ?
C25 C24 C23 118.7(4) . . ?
N21 C25 C24 122.1(4) . . ?
N21 C25 C26 112.8(3) . . ?
C24 C25 C26 125.1(4) . . ?
O24 C26 O23 125.2(4) . . ?
O24 C26 C25 120.4(3) . . ?
O23 C26 C25 114.3(3) . . ?
O22 C27 O21 125.9(4) . . ?
O22 C27 C21 120.2(4) . . ?
O21 C27 C21 113.9(3) . . ?
N31 C31 C32 122.1(3) . . ?
N31 C31 C37 113.6(3) . . ?
C32 C31 C37 124.3(3) . . ?
C33 C32 C31 118.4(4) . . ?
C32 C33 C34 119.5(4) . . ?
C35 C34 C33 118.4(4) . . ?
N31 C35 C34 122.3(3) . . ?
N31 C35 C36 113.2(3) . . ?
C34 C35 C36 124.4(3) . . ?
O34 C36 O33 125.2(4) . . ?
O34 C36 C35 119.9(3) . . ?
O33 C36 C35 114.8(3) . . ?
O32 C37 O31 125.4(3) . . ?
O32 C37 C31 119.1(3) . . ?
O31 C37 C31 115.5(3) . . ?
N41 C41 C42 121.6(4) . . ?
N41 C41 C47 113.0(3) . . ?
C42 C41 C47 125.3(4) . . ?
C43 C42 C41 118.8(4) . . ?
C42 C43 C44 119.1(4) . . ?
C45 C44 C43 119.0(4) . . ?
N41 C45 C44 121.6(4) . . ?
N41 C45 C46 113.6(3) . . ?
C44 C45 C46 124.7(4) . . ?
O44 C46 O43 125.2(4) . . ?
O44 C46 C45 120.7(4) . . ?
O43 C46 C45 114.1(3) . . ?
O42 C47 O41 124.8(4) . . ?
O42 C47 C41 120.0(4) . . ?
O41 C47 C41 115.2(3) . . ?
N51 C51 C52 122.7(4) . . ?
N51 C51 C57 113.5(4) . . ?
C52 C51 C57 123.8(4) . . ?
C51 C52 C53 118.5(4) . . ?
C52 C53 C54 118.8(4) . . ?
C55 C54 C53 118.7(4) . . ?
N51 C55 C54 122.2(4) . . ?
N51 C55 C56 113.2(3) . . ?
C54 C55 C56 124.5(3) . . ?
O54 C56 O53 124.5(4) . . ?
O54 C56 C55 120.3(3) . . ?
O53 C56 C55 115.2(3) . . ?
O52 C57 O51 125.1(4) . . ?
O52 C57 C51 120.3(4) . . ?
O51 C57 C51 114.5(4) . . ?
N61 C61 C62 122.6(4) . . ?
N61 C61 C67 113.5(3) . . ?
C62 C61 C67 123.9(4) . . ?
C61 C62 C63 118.2(4) . . ?
C64 C63 C62 119.5(4) . . ?
C65 C64 C63 118.3(4) . . ?
N61 C65 C64 122.6(4) . . ?
N61 C65 C66 113.6(3) . . ?
C64 C65 C66 123.7(3) . . ?
O64 C66 O63 125.2(4) . . ?
O64 C66 C65 120.0(4) . . ?
O63 C66 C65 114.8(3) . . ?
O62 C67 O61 125.2(4) . . ?
O62 C67 C61 119.0(4) . . ?
O61 C67 C61 115.8(3) . . ?
N71 C71 C72 122.0(3) . . ?
N71 C71 C77 114.3(3) . . ?
C72 C71 C77 123.7(3) . . ?
C73 C72 C71 118.6(3) . . ?
C74 C73 C72 119.8(4) . . ?
C73 C74 C75 118.2(4) . . ?
N71 C75 C74 122.1(3) . . ?
N71 C75 C76 114.7(3) . . ?
C74 C75 C76 123.2(3) . . ?
O74 C76 O73 125.4(4) . . ?
O74 C76 C75 118.0(3) . . ?
O73 C76 C75 116.6(3) . . ?
O72 C77 O71 125.5(3) . . ?
O72 C77 C71 118.7(3) . . ?
O71 C77 C71 115.8(3) . . ?
C15 N11 C11 119.8(3) . . ?
C15 N11 Ce1 120.1(2) . . ?
C11 N11 Ce1 119.8(2) . . ?
C21 N21 C25 119.5(3) . . ?
C21 N21 Ce1 120.0(2) . . ?
C25 N21 Ce1 120.2(2) . . ?
C31 N31 C35 119.2(3) . . ?
C31 N31 Ce1 120.4(2) . . ?
C35 N31 Ce1 120.4(2) . . ?
C45 N41 C41 119.7(3) . . ?
C45 N41 Ce2 119.8(2) . . ?
C41 N41 Ce2 120.3(2) . . ?
C51 N51 C55 119.2(3) . . ?
C51 N51 Ce2 119.5(3) . . ?
C55 N51 Ce2 121.0(2) . . ?
C65 N61 C61 118.7(3) . . ?
C65 N61 Ce2 120.9(3) . . ?
C61 N61 Ce2 120.4(2) . . ?
C71 N71 C75 119.2(3) . . ?
C71 N71 Nd1 120.1(2) . . ?
C75 N71 Nd1 120.6(2) . . ?
C17 O11 Ce1 129.8(2) . . ?
C16 O13 Ce1 130.3(2) . . ?
C27 O21 Ce1 128.1(2) . . ?
C26 O23 Ce1 128.3(2) . . ?
C37 O31 Ce1 126.1(2) . . ?
C37 O32 Nd1 143.8(2) . . ?
C36 O33 Ce1 127.7(2) . . ?
C47 O41 Ce2 127.4(2) . . ?
C46 O43 Ce2 126.7(2) . . ?
C57 O51 Ce2 126.7(3) . . ?
C56 O53 Ce2 126.7(2) . . ?
C67 O61 Ce2 126.3(2) . . ?
C67 O62 Nd2 143.5(3) . . ?
C66 O63 Ce2 127.0(2) . . ?
C66 O64 Nd1 144.1(3) . . ?
C77 O71 Nd1 126.7(2) . . ?
C76 O73 Nd1 125.0(2) . . ?
C76 O74 Nd2 162.0(3) . 2_556 ?
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
Nd1 O71 2.436(3) . y
Nd1 O83 2.458(3) . y
Nd1 O82 2.474(3) . y
Nd1 O84 2.484(3) . y
Nd1 O73 2.490(3) . y
Nd1 O32 2.525(3) . y
Nd1 O64 2.534(3) . y
Nd1 N71 2.552(3) . y
Nd1 O81 2.584(3) . y
Nd2 O96 2.433(3) . y
Nd2 O74 2.433(3) 2_556 y
Nd2 O92 2.460(3) . y
Nd2 O93 2.502(3) . y
Nd2 O91 2.507(3) . y
Nd2 O94 2.517(3) . y
Nd2 O62 2.519(3) . y
Nd2 O95 2.568(3) . y
Nd2 O97 2.592(3) . y
Ce1 O13 2.314(3) . y
Ce1 O11 2.319(3) . y
Ce1 O23 2.342(3) . y
Ce1 O21 2.354(3) . y
Ce1 O33 2.373(3) . y
Ce1 O31 2.398(3) . y
Ce1 N21 2.515(3) . y
Ce1 N31 2.530(3) . y
Ce1 N11 2.543(3) . y
Ce2 O51 2.321(3) . y
Ce2 O43 2.336(3) . y
Ce2 O41 2.345(3) . y
Ce2 O63 2.376(3) . y
Ce2 O53 2.379(3) . y
Ce2 O61 2.383(3) . y
Ce2 N41 2.494(3) . y
Ce2 N51 2.497(3) . y
Ce2 N61 2.508(3) . y
C11 N11 1.335(5) . ?
C11 C12 1.384(5) . ?
C11 C17 1.504(5) . ?
C12 C13 1.393(6) . ?
C13 C14 1.386(6) . ?
C14 C15 1.387(5) . ?
C15 N11 1.333(5) . ?
C15 C16 1.506(5) . ?
C16 O14 1.222(5) . ?
C16 O13 1.292(5) . ?
C17 O12 1.224(5) . ?
C17 O11 1.288(5) . ?
C21 N21 1.334(5) . ?
C21 C22 1.397(5) . ?
C21 C27 1.513(5) . ?
C22 C23 1.385(6) . ?
C23 C24 1.386(6) . ?
C24 C25 1.375(5) . ?
C25 N21 1.340(5) . ?
C25 C26 1.518(5) . ?
C26 O24 1.232(5) . ?
C26 O23 1.280(5) . ?
C27 O22 1.226(5) . ?
C27 O21 1.283(5) . ?
C31 N31 1.337(5) . ?
C31 C32 1.392(5) . ?
C31 C37 1.504(5) . ?
C32 C33 1.387(5) . ?
C33 C34 1.389(6) . ?
C34 C35 1.384(5) . ?
C35 N31 1.343(5) . ?
C35 C36 1.510(5) . ?
C36 O34 1.228(5) . ?
C36 O33 1.284(5) . ?
C37 O32 1.239(5) . ?
C37 O31 1.286(5) . ?
C41 N41 1.342(5) . ?
C41 C42 1.382(6) . ?
C41 C47 1.503(5) . ?
C42 C43 1.381(6) . ?
C43 C44 1.391(6) . ?
C44 C45 1.377(5) . ?
C45 N41 1.337(5) . ?
C45 C46 1.514(5) . ?
C46 O44 1.223(5) . ?
C46 O43 1.295(5) . ?
C47 O42 1.238(5) . ?
C47 O41 1.275(5) . ?
C51 N51 1.339(5) . ?
C51 C52 1.377(6) . ?
C51 C57 1.499(6) . ?
C52 C53 1.395(6) . ?
C53 C54 1.402(6) . ?
C54 C55 1.377(5) . ?
C55 N51 1.341(5) . ?
C55 C56 1.502(5) . ?
C56 O54 1.235(5) . ?
C56 O53 1.283(5) . ?
C57 O52 1.230(6) . ?
C57 O51 1.305(5) . ?
C61 N61 1.342(5) . ?
C61 C62 1.382(6) . ?
C61 C67 1.502(5) . ?
C62 C63 1.389(6) . ?
C63 C64 1.387(6) . ?
C64 C65 1.383(6) . ?
C65 N61 1.335(5) . ?
C65 C66 1.502(6) . ?
C66 O64 1.234(5) . ?
C66 O63 1.289(5) . ?
C67 O62 1.238(5) . ?
C67 O61 1.280(5) . ?
C71 N71 1.335(5) . ?
C71 C72 1.387(5) . ?
C71 C77 1.515(5) . ?
C72 C73 1.384(5) . ?
C73 C74 1.381(5) . ?
C74 C75 1.391(5) . ?
C75 N71 1.344(5) . ?
C75 C76 1.505(5) . ?
C76 O74 1.248(5) . ?
C76 O73 1.263(5) . ?
C77 O72 1.251(4) . ?
C77 O71 1.257(4) . ?
O74 Nd2 2.433(3) 2_556 ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168336833
