#------------------------------------------------------------------------------
#$Date: 2025-08-20 21:19:29 +0200 (Wed 20 de Aug de 2025) $
#$Revision: 301836 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/38/4303811.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_4303811
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 O78 Pr4, 24(H2 O)'
_chemical_formula_sum            'C98 H134 Ce4 N14 O102 Pr4'
_chemical_formula_weight         4264.31
_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                106.7040(10)
_cell_angle_beta                 100.7150(10)
_cell_angle_gamma                100.7450(10)
_cell_formula_units_Z            1
_cell_length_a                   14.8383(7)
_cell_length_b                   15.1286(7)
_cell_length_c                   17.5109(8)
_cell_measurement_reflns_used    9702
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.20
_cell_measurement_theta_min      2.17
_cell_volume                     3577.2(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, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.939
_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  0.0433
_diffrn_reflns_av_sigmaI/netI    0.0599
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            41925
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.26
_exptl_absorpt_coefficient_mu    2.706
_exptl_absorpt_correction_T_max  0.723
_exptl_absorpt_correction_T_min  0.592
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.980
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhombic
_exptl_crystal_F_000             2104
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         3.135
_refine_diff_density_min         -1.798
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1000
_refine_ls_number_reflns         16663
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0425
_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)+(0.0443P)²+6.7998P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0943
_refine_ls_wR_factor_ref         0.1004
_reflns_number_gt                13437
_reflns_number_total             16663
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901066v_si_002_12.cif
_cod_data_source_block           11
_cod_database_code               4303811
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
Pr1 Pr 0.490862(18) 0.624294(18) 0.318371(16) 0.01113(6) Uani 1 1 d . . .
Pr2 Pr -0.173203(19) 0.794481(19) -0.055695(16) 0.01328(7) Uani 1 1 d . . .
Ce1 Ce 0.226948(18) 0.799975(18) 0.542423(16) 0.00999(6) Uani 1 1 d . . .
Ce2 Ce 0.259378(19) 0.780562(18) 0.058822(16) 0.01069(7) Uani 1 1 d . . .
C11 C 0.0754(4) 0.8868(4) 0.4310(3) 0.0158(10) Uani 1 1 d . . .
C12 C -0.0077(4) 0.9047(4) 0.3947(3) 0.0204(11) Uani 1 1 d . . .
H12 H -0.0093 0.9332 0.3528 0.024 Uiso 1 1 calc R . .
C13 C -0.0880(4) 0.8799(4) 0.4213(3) 0.0227(12) Uani 1 1 d . . .
H13 H -0.1464 0.8894 0.3964 0.027 Uiso 1 1 calc R . .
C14 C -0.0833(4) 0.8410(4) 0.4844(3) 0.0208(11) Uani 1 1 d . . .
H14 H -0.1376 0.8246 0.5038 0.025 Uiso 1 1 calc R . .
C15 C 0.0027(3) 0.8266(3) 0.5181(3) 0.0134(10) Uani 1 1 d . . .
C16 C 0.0188(3) 0.7842(3) 0.5863(3) 0.0135(10) Uani 1 1 d . . .
C17 C 0.1684(3) 0.9072(3) 0.4074(3) 0.0146(10) Uani 1 1 d . . .
C21 C 0.2554(3) 0.6253(3) 0.6245(3) 0.0137(10) Uani 1 1 d . . .
C22 C 0.2417(4) 0.5372(4) 0.6364(3) 0.0171(11) Uani 1 1 d . . .
H22 H 0.2748 0.5312 0.6858 0.021 Uiso 1 1 calc R . .
C23 C 0.1793(4) 0.4585(4) 0.5753(3) 0.0196(11) Uani 1 1 d . . .
H23 H 0.1687 0.3977 0.5822 0.024 Uiso 1 1 calc R . .
C24 C 0.1317(4) 0.4697(4) 0.5027(3) 0.0183(11) Uani 1 1 d . . .
H24 H 0.0886 0.4168 0.4595 0.022 Uiso 1 1 calc R . .
C25 C 0.1492(3) 0.5592(3) 0.4961(3) 0.0141(10) Uani 1 1 d . . .
C26 C 0.1042(3) 0.5840(4) 0.4232(3) 0.0161(10) Uani 1 1 d . . .
C27 C 0.3177(3) 0.7180(3) 0.6866(3) 0.0155(10) Uani 1 1 d . . .
C31 C 0.4057(3) 1.0031(3) 0.6317(3) 0.0113(9) Uani 1 1 d . . .
C32 C 0.4957(4) 1.0661(4) 0.6559(3) 0.0154(10) Uani 1 1 d . . .
H32 H 0.5076 1.1284 0.6943 0.019 Uiso 1 1 calc R . .
C33 C 0.5674(3) 1.0364(3) 0.6232(3) 0.0160(10) Uani 1 1 d . . .
H33 H 0.6295 1.0775 0.6398 0.019 Uiso 1 1 calc R . .
C34 C 0.5472(3) 0.9456(3) 0.5655(3) 0.0139(10) Uani 1 1 d . . .
H34 H 0.5948 0.9236 0.5416 0.017 Uiso 1 1 calc R . .
C35 C 0.4560(3) 0.8879(3) 0.5439(3) 0.0120(9) Uani 1 1 d . . .
C36 C 0.4246(3) 0.7889(3) 0.4801(3) 0.0132(10) Uani 1 1 d . . .
C37 C 0.3212(4) 1.0254(3) 0.6612(3) 0.0139(10) Uani 1 1 d . . .
C41 C 0.4914(4) 0.8859(3) 0.0973(3) 0.0158(10) Uani 1 1 d . . .
C42 C 0.5778(4) 0.9536(4) 0.1277(3) 0.0192(11) Uani 1 1 d . . .
H42 H 0.6332 0.9386 0.1136 0.023 Uiso 1 1 calc R . .
C43 C 0.5815(4) 1.0428(4) 0.1785(3) 0.0225(12) Uani 1 1 d . . .
H43 H 0.6393 1.0913 0.1981 0.027 Uiso 1 1 calc R . .
C44 C 0.5008(4) 1.0620(4) 0.2011(3) 0.0171(10) Uani 1 1 d . . .
H44 H 0.5022 1.1235 0.2362 0.020 Uiso 1 1 calc R . .
C45 C 0.4178(3) 0.9896(3) 0.1713(3) 0.0129(10) Uani 1 1 d . . .
C46 C 0.3238(4) 0.9983(3) 0.1913(3) 0.0145(10) Uani 1 1 d . . .
C47 C 0.4736(4) 0.7888(3) 0.0338(3) 0.0159(10) Uani 1 1 d . . .
C51 C 0.1895(3) 0.7856(3) -0.1346(3) 0.0132(10) Uani 1 1 d . . .
C52 C 0.1453(4) 0.7565(4) -0.2182(3) 0.0159(10) Uani 1 1 d . . .
H52 H 0.1410 0.8017 -0.2458 0.019 Uiso 1 1 calc R . .
C53 C 0.1077(4) 0.6594(4) -0.2602(3) 0.0191(11) Uani 1 1 d . . .
H53 H 0.0756 0.6373 -0.3171 0.023 Uiso 1 1 calc R . .
C54 C 0.1175(4) 0.5946(4) -0.2182(3) 0.0162(10) Uani 1 1 d . . .
H54 H 0.0926 0.5279 -0.2459 0.019 Uiso 1 1 calc R . .
C55 C 0.1642(3) 0.6297(3) -0.1357(3) 0.0137(10) Uani 1 1 d . . .
C56 C 0.1773(4) 0.5684(4) -0.0829(3) 0.0174(11) Uani 1 1 d . . .
C57 C 0.2276(3) 0.8882(3) -0.0802(3) 0.0121(9) Uani 1 1 d . . .
C61 C 0.2010(3) 0.7035(3) 0.2112(3) 0.0140(10) Uani 1 1 d . . .
C62 C 0.1498(4) 0.6772(4) 0.2632(3) 0.0182(11) Uani 1 1 d . . .
H62 H 0.1792 0.6598 0.3077 0.022 Uiso 1 1 calc R . .
C63 C 0.0550(4) 0.6769(4) 0.2490(3) 0.0225(12) Uani 1 1 d . . .
H63 H 0.0183 0.6596 0.2839 0.027 Uiso 1 1 calc R . .
C64 C 0.0139(4) 0.7022(4) 0.1835(3) 0.0222(12) Uani 1 1 d . . .
H64 H -0.0513 0.7020 0.1726 0.027 Uiso 1 1 calc R . .
C65 C 0.0693(3) 0.7275(3) 0.1345(3) 0.0144(10) Uani 1 1 d . . .
C66 C 0.0346(3) 0.7586(3) 0.0625(3) 0.0134(10) Uani 1 1 d . . .
C67 C 0.3040(4) 0.7077(3) 0.2199(3) 0.0153(10) Uani 1 1 d . . .
C71 C 0.5330(3) 0.4484(3) 0.3978(3) 0.0111(9) Uani 1 1 d . . .
C72 C 0.5258(3) 0.3611(3) 0.4093(3) 0.0147(10) Uani 1 1 d . . .
H72 H 0.5607 0.3563 0.4586 0.018 Uiso 1 1 calc R . .
C73 C 0.4665(3) 0.2805(3) 0.3472(3) 0.0159(10) Uani 1 1 d . . .
H73 H 0.4586 0.2198 0.3543 0.019 Uiso 1 1 calc R . .
C74 C 0.4189(3) 0.2892(4) 0.2751(3) 0.0162(10) Uani 1 1 d . . .
H74 H 0.3808 0.2344 0.2306 0.019 Uiso 1 1 calc R . .
C75 C 0.4282(3) 0.3798(3) 0.2691(3) 0.0133(10) Uani 1 1 d . . .
C76 C 0.3738(4) 0.3983(4) 0.1960(3) 0.0158(10) Uani 1 1 d . . .
C77 C 0.5934(3) 0.5421(3) 0.4612(3) 0.0127(10) Uani 1 1 d . . .
N11 N 0.0802(3) 0.8486(3) 0.4914(2) 0.0121(8) Uani 1 1 d . . .
N21 N 0.2099(3) 0.6351(3) 0.5554(2) 0.0117(8) Uani 1 1 d . . .
N31 N 0.3879(3) 0.9149(3) 0.5778(2) 0.0124(8) Uani 1 1 d . . .
N41 N 0.4136(3) 0.9031(3) 0.1201(2) 0.0127(8) Uani 1 1 d . . .
N51 N 0.1986(3) 0.7234(3) -0.0946(2) 0.0126(8) Uani 1 1 d . . .
N61 N 0.1616(3) 0.7283(3) 0.1478(2) 0.0145(9) Uani 1 1 d . . .
N71 N 0.4841(3) 0.4580(3) 0.3291(2) 0.0117(8) Uani 1 1 d . . .
O11 O 0.2334(2) 0.8765(2) 0.4428(2) 0.0165(7) Uani 1 1 d . . .
O12 O 0.1770(3) 0.9510(3) 0.3593(2) 0.0238(9) Uani 1 1 d . . .
O13 O 0.1038(2) 0.7752(2) 0.6062(2) 0.0145(7) Uani 1 1 d . . .
O14 O -0.0449(2) 0.7629(2) 0.6181(2) 0.0179(8) Uani 1 1 d . . .
O21 O 0.3175(2) 0.7901(2) 0.6606(2) 0.0143(7) Uani 1 1 d . . .
O22 O 0.3611(3) 0.7222(3) 0.7543(2) 0.0200(8) Uani 1 1 d . . .
O23 O 0.1251(2) 0.6731(2) 0.4323(2) 0.0162(7) Uani 1 1 d . . .
O24 O 0.0517(3) 0.5204(3) 0.3614(2) 0.0240(9) Uani 1 1 d . . .
O31 O 0.2478(2) 0.9556(2) 0.6367(2) 0.0156(7) Uani 1 1 d . . .
O32 O 0.3269(3) 1.1072(2) 0.7050(2) 0.0210(8) Uani 1 1 d . . .
O33 O 0.3408(2) 0.7403(2) 0.4753(2) 0.0133(7) Uani 1 1 d . . .
O34 O 0.4777(2) 0.7608(2) 0.4383(2) 0.0149(7) Uani 1 1 d . . .
O41 O 0.3882(2) 0.7386(2) 0.0120(2) 0.0164(7) Uani 1 1 d . . .
O42 O 0.5390(3) 0.7636(3) 0.0066(3) 0.0284(9) Uani 1 1 d . . .
O43 O 0.2574(2) 0.9200(2) 0.1601(2) 0.0134(7) Uani 1 1 d . . .
O44 O 0.3157(3) 1.0755(2) 0.2323(2) 0.0199(8) Uani 1 1 d . . .
O51 O 0.2596(2) 0.9011(2) -0.0035(2) 0.0146(7) Uani 1 1 d . . .
O52 O 0.2243(2) 0.9531(2) -0.1090(2) 0.0162(7) Uani 1 1 d . . .
O53 O 0.2077(2) 0.6154(2) -0.0038(2) 0.0170(7) Uani 1 1 d . . .
O54 O 0.1593(3) 0.4817(3) -0.1132(2) 0.0311(10) Uani 1 1 d . . .
O61 O 0.3401(2) 0.7367(2) 0.1671(2) 0.0157(7) Uani 1 1 d . . .
O62 O 0.3490(2) 0.6854(2) 0.2756(2) 0.0176(8) Uani 1 1 d . . .
O63 O 0.0959(2) 0.7793(2) 0.0236(2) 0.0136(7) Uani 1 1 d . . .
O64 O -0.0495(2) 0.7602(3) 0.0443(2) 0.0193(8) Uani 1 1 d . . .
O71 O 0.5877(2) 0.6162(2) 0.4436(2) 0.0157(7) Uani 1 1 d . . .
O72 O 0.6441(2) 0.5402(2) 0.5265(2) 0.0139(7) Uani 1 1 d . . .
O73 O 0.3887(2) 0.4842(2) 0.1987(2) 0.0162(7) Uani 1 1 d . . .
O74 O 0.3170(3) 0.3293(2) 0.1393(2) 0.0214(8) Uani 1 1 d . . .
O81 O 0.3479(2) 0.5645(2) 0.3743(2) 0.0145(7) Uani 1 1 d . . .
H81A H 0.3516 0.5344 0.4171 0.022 Uiso 1 1 d R . .
H81B H 0.3395 0.6110 0.4063 0.022 Uiso 1 1 d R . .
O82 O 0.5055(3) 0.6802(3) 0.1983(2) 0.0253(9) Uani 1 1 d . . .
H82A H 0.4616 0.6973 0.1800 0.038 Uiso 1 1 d R . .
H82B H 0.5400 0.6861 0.1689 0.038 Uiso 1 1 d R . .
O83 O 0.6122(3) 0.5622(2) 0.2552(2) 0.0197(8) Uani 1 1 d . . .
H83A H 0.6019 0.5145 0.2112 0.030 Uiso 1 1 d R . .
H83B H 0.6563 0.5969 0.2550 0.030 Uiso 1 1 d R . .
O84 O 0.6402(2) 0.7553(2) 0.3682(2) 0.0175(8) Uani 1 1 d . . .
H84A H 0.6470 0.8003 0.3454 0.026 Uiso 1 1 d R . .
H84B H 0.6709 0.7846 0.4190 0.026 Uiso 1 1 d R . .
O91 O -0.3101(3) 0.8657(3) -0.0335(2) 0.0247(9) Uani 1 1 d . . .
H91A H -0.2859 0.9100 0.0068 0.037 Uiso 1 1 d R . .
H91B H -0.3689 0.8396 -0.0374 0.037 Uiso 1 1 d R . .
O92 O -0.2468(3) 0.7163(3) 0.0311(2) 0.0251(9) Uani 1 1 d . . .
H92A H -0.2416 0.7362 0.0748 0.038 Uiso 1 1 d R . .
H92B H -0.2663 0.6601 0.0127 0.038 Uiso 1 1 d R . .
O93 O -0.1106(3) 0.9172(3) 0.0868(2) 0.0222(8) Uani 1 1 d . . .
H93A H -0.1238 0.9677 0.0975 0.033 Uiso 1 1 d R . .
H93B H -0.0579 0.9144 0.1260 0.033 Uiso 1 1 d R . .
O94 O -0.1460(3) 0.9683(2) -0.0612(2) 0.0196(8) Uani 1 1 d . . .
H94A H -0.0940 1.0110 -0.0523 0.029 Uiso 1 1 d R . .
H94B H -0.1899 0.9800 -0.0491 0.029 Uiso 1 1 d R . .
O95 O -0.1151(3) 0.6590(3) -0.1216(3) 0.0394(12) Uani 1 1 d . . .
H95A H -0.1389 0.6249 -0.1644 0.059 Uiso 1 1 d R . .
H95B H -0.0608 0.6518 -0.1201 0.059 Uiso 1 1 d R . .
O96 O -0.0050(2) 0.8698(3) -0.0636(2) 0.0183(8) Uani 1 1 d . . .
H96A H 0.0427 0.8451 -0.0423 0.027 Uiso 1 1 d R . .
H96B H -0.0134 0.8638 -0.1208 0.027 Uiso 1 1 d R . .
O97 O -0.1958(3) 0.8031(3) -0.1995(2) 0.0199(8) Uani 1 1 d . . .
H97A H -0.1981 0.7399 -0.2318 0.030 Uiso 1 1 d R . .
H97B H -0.2216 0.8451 -0.2117 0.030 Uiso 1 1 d R . .
O1W O 0.1161(3) 0.0083(3) 0.7256(2) 0.0239(8) Uani 1 1 d . . .
H1A H 0.0947 -0.0272 0.7491 0.036 Uiso 1 1 d R . .
H1B H 0.1545 -0.0011 0.7015 0.036 Uiso 1 1 d R . .
O2W O 0.0001(3) 0.1118(3) 0.2143(2) 0.0221(8) Uani 1 1 d . . .
H2A H 0.0389 0.0733 0.2191 0.033 Uiso 1 1 d R . .
H2B H 0.0230 0.1538 0.2666 0.033 Uiso 1 1 d R . .
O3W O 0.2395(3) 0.2781(3) 0.3736(2) 0.0225(8) Uani 1 1 d . . .
H3A H 0.2803 0.3378 0.4155 0.034 Uiso 1 1 d R . .
H3B H 0.1807 0.2865 0.3774 0.034 Uiso 1 1 d R . .
O4W O 0.0829(3) 0.9610(3) 0.2069(2) 0.0245(9) Uani 1 1 d . . .
H4A H 0.1041 0.9574 0.2584 0.037 Uiso 1 1 d R . .
H4B H 0.1353 0.9803 0.1986 0.037 Uiso 1 1 d R . .
O5W O 0.2807(3) 0.1519(3) 0.4592(2) 0.0242(9) Uani 1 1 d . . .
H5A H 0.2684 0.1898 0.4334 0.036 Uiso 1 1 d R . .
H5B H 0.2347 0.0993 0.4325 0.036 Uiso 1 1 d R . .
O6W O 0.2023(3) 0.3621(3) 0.7451(3) 0.0291(9) Uani 1 1 d . . .
H6A H 0.1868 0.3150 0.7473 0.044 Uiso 1 1 d R . .
H6B H 0.1599 0.3875 0.7475 0.044 Uiso 1 1 d R . .
O7W O 0.2108(3) 0.2002(3) 0.7984(2) 0.0292(9) Uani 1 1 d . . .
H7A H 0.2650 0.1981 0.8042 0.044 Uiso 1 1 d R . .
H7B H 0.1664 0.1481 0.7791 0.044 Uiso 1 1 d R . .
O8W O 0.2953(11) 0.4793(5) 0.0461(6) 0.285(11) Uani 1 1 d . . .
H8A H 0.3179 0.4866 0.0960 0.427 Uiso 1 1 d R . .
H8B H 0.2685 0.5189 0.0205 0.427 Uiso 1 1 d R . .
O9W O 0.0675(6) 0.4602(5) 0.0372(6) 0.131(4) Uani 1 1 d . . .
H9A H 0.0870 0.4866 -0.0009 0.197 Uiso 1 1 d R . .
H9B H 0.0624 0.4010 0.0156 0.197 Uiso 1 1 d R . .
O10W O 0.1743(3) 0.4251(4) 0.2812(3) 0.0502(14) Uani 1 1 d . . .
H10A H 0.2100 0.4708 0.3286 0.075 Uiso 1 1 d R . .
H10B H 0.1313 0.4311 0.2991 0.075 Uiso 1 1 d R . .
O11W O 0.5586(7) 0.5968(5) 0.0553(5) 0.129(4) Uani 1 1 d . . .
H11A H 0.6001 0.5572 0.0560 0.193 Uiso 1 1 d R . .
H11B H 0.5537 0.6456 0.0417 0.193 Uiso 1 1 d R . .
O12W O 0.5980(5) 0.3903(3) 0.1527(3) 0.077(2) Uani 1 1 d . . .
H12A H 0.6014 0.3543 0.1068 0.115 Uiso 1 1 d R . .
H12B H 0.6200 0.3573 0.1792 0.115 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'
Pr Pr -0.2180 2.8214 '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 Pr1 O83 83.48(12) . . y
O71 Pr1 O84 70.64(11) . . y
O83 Pr1 O84 71.97(11) . . y
O71 Pr1 O73 125.56(11) . . y
O83 Pr1 O73 79.04(12) . . y
O84 Pr1 O73 144.97(12) . . y
O71 Pr1 O82 141.04(12) . . y
O83 Pr1 O82 70.00(12) . . y
O84 Pr1 O82 74.19(12) . . y
O73 Pr1 O82 77.75(12) . . y
O71 Pr1 O62 138.70(11) . . y
O83 Pr1 O62 137.41(11) . . y
O84 Pr1 O62 110.84(11) . . y
O73 Pr1 O62 78.11(11) . . y
O82 Pr1 O62 70.31(12) . . y
O71 Pr1 O34 73.15(11) . . y
O83 Pr1 O34 140.30(11) . . y
O84 Pr1 O34 70.18(11) . . y
O73 Pr1 O34 140.64(11) . . y
O82 Pr1 O34 109.93(12) . . y
O62 Pr1 O34 69.36(11) . . y
O71 Pr1 N71 63.03(12) . . y
O83 Pr1 N71 71.87(12) . . y
O84 Pr1 N71 123.19(12) . . y
O73 Pr1 N71 62.55(12) . . y
O82 Pr1 N71 128.90(13) . . y
O62 Pr1 N71 125.48(12) . . y
O34 Pr1 N71 121.15(12) . . y
O71 Pr1 O81 84.47(11) . . y
O83 Pr1 O81 139.28(11) . . y
O84 Pr1 O81 138.16(11) . . y
O73 Pr1 O81 76.86(11) . . y
O82 Pr1 O81 134.07(11) . . y
O62 Pr1 O81 67.40(11) . . y
O34 Pr1 O81 70.65(10) . . y
N71 Pr1 O81 67.99(11) . . y
O95 Pr2 O74 75.75(13) . 2_565 y
O95 Pr2 O92 94.51(15) . . y
O74 Pr2 O92 69.66(12) 2_565 . y
O95 Pr2 O91 149.37(13) . . y
O74 Pr2 O91 73.62(12) 2_565 . y
O92 Pr2 O91 74.82(13) . . y
O95 Pr2 O97 79.76(13) . . y
O74 Pr2 O97 73.98(12) 2_565 . y
O92 Pr2 O97 143.46(12) . . y
O91 Pr2 O97 91.84(12) . . y
O95 Pr2 O93 129.85(13) . . y
O74 Pr2 O93 139.36(13) 2_565 . y
O92 Pr2 O93 76.53(12) . . y
O91 Pr2 O93 76.35(12) . . y
O97 Pr2 O93 133.98(12) . . y
O95 Pr2 O64 67.25(13) . . y
O74 Pr2 O64 120.71(12) 2_565 . y
O92 Pr2 O64 69.01(12) . . y
O91 Pr2 O64 130.57(12) . . y
O97 Pr2 O64 136.74(11) . . y
O93 Pr2 O64 63.47(12) . . y
O95 Pr2 O96 75.32(14) . . y
O74 Pr2 O96 140.76(12) 2_565 . y
O92 Pr2 O96 138.51(12) . . y
O91 Pr2 O96 131.19(12) . . y
O97 Pr2 O96 75.26(11) . . y
O93 Pr2 O96 79.88(12) . . y
O64 Pr2 O96 70.01(11) . . y
O95 Pr2 O94 132.15(14) . . y
O74 Pr2 O94 121.39(12) 2_565 . y
O92 Pr2 O94 132.87(12) . . y
O91 Pr2 O94 67.07(12) . . y
O97 Pr2 O94 65.94(11) . . y
O93 Pr2 O94 68.53(11) . . y
O64 Pr2 O94 117.84(11) . . y
O96 Pr2 O94 64.67(11) . . y
O21 Ce1 O23 126.29(12) . . y
O21 Ce1 O13 83.09(12) . . y
O23 Ce1 O13 83.29(12) . . y
O21 Ce1 O11 142.20(12) . . y
O23 Ce1 O11 83.91(12) . . y
O13 Ce1 O11 127.08(12) . . y
O21 Ce1 O31 79.13(12) . . y
O23 Ce1 O31 146.40(12) . . y
O13 Ce1 O31 78.23(11) . . y
O11 Ce1 O31 85.21(12) . . y
O21 Ce1 O33 86.09(12) . . y
O23 Ce1 O33 80.46(12) . . y
O13 Ce1 O33 149.60(11) . . y
O11 Ce1 O33 76.46(11) . . y
O31 Ce1 O33 127.31(11) . . y
O21 Ce1 N11 141.46(12) . . y
O23 Ce1 N11 70.91(12) . . y
O13 Ce1 N11 63.56(12) . . y
O11 Ce1 N11 63.70(12) . . y
O31 Ce1 N11 75.76(12) . . y
O33 Ce1 N11 132.44(12) . . y
O21 Ce1 N31 72.23(12) . . y
O23 Ce1 N31 139.44(13) . . y
O13 Ce1 N31 137.23(12) . . y
O11 Ce1 N31 69.99(12) . . y
O31 Ce1 N31 63.41(12) . . y
O33 Ce1 N31 63.91(12) . . y
N11 Ce1 N31 119.51(13) . . y
O21 Ce1 N21 63.05(12) . . y
O23 Ce1 N21 63.26(12) . . y
O13 Ce1 N21 72.96(12) . . y
O11 Ce1 N21 140.43(12) . . y
O31 Ce1 N21 134.35(12) . . y
O33 Ce1 N21 76.81(12) . . y
N11 Ce1 N21 119.05(13) . . y
N31 Ce1 N21 121.43(12) . . y
O53 Ce2 O41 76.17(12) . . y
O53 Ce2 O43 149.82(12) . . y
O41 Ce2 O43 128.61(11) . . y
O53 Ce2 O61 81.77(12) . . y
O41 Ce2 O61 77.15(12) . . y
O43 Ce2 O61 87.36(12) . . y
O53 Ce2 O51 128.68(12) . . y
O41 Ce2 O51 92.97(12) . . y
O43 Ce2 O51 72.83(11) . . y
O61 Ce2 O51 145.21(12) . . y
O53 Ce2 O63 85.68(12) . . y
O41 Ce2 O63 146.88(12) . . y
O43 Ce2 O63 78.94(11) . . y
O61 Ce2 O63 127.81(11) . . y
O51 Ce2 O63 76.95(11) . . y
O53 Ce2 N41 137.28(13) . . y
O41 Ce2 N41 64.23(12) . . y
O43 Ce2 N41 64.44(12) . . y
O61 Ce2 N41 74.67(12) . . y
O51 Ce2 N41 71.05(12) . . y
O63 Ce2 N41 136.75(12) . . y
O53 Ce2 N51 64.75(12) . . y
O41 Ce2 N51 76.62(12) . . y
O43 Ce2 N51 131.24(12) . . y
O61 Ce2 N51 141.38(12) . . y
O51 Ce2 N51 63.95(12) . . y
O63 Ce2 N51 70.58(12) . . y
N41 Ce2 N51 117.26(13) . . y
O53 Ce2 N61 76.24(13) . . y
O41 Ce2 N61 134.63(12) . . y
O43 Ce2 N61 73.69(12) . . y
O61 Ce2 N61 63.79(12) . . y
O51 Ce2 N61 132.32(12) . . y
O63 Ce2 N61 64.03(12) . . y
N41 Ce2 N61 121.27(13) . . y
N51 Ce2 N61 121.21(13) . . y
N11 C11 C12 122.1(5) . . ?
N11 C11 C17 113.2(4) . . ?
C12 C11 C17 124.6(5) . . ?
C13 C12 C11 118.1(5) . . ?
C12 C13 C14 120.0(5) . . ?
C15 C14 C13 118.3(5) . . ?
N11 C15 C14 121.9(5) . . ?
N11 C15 C16 113.5(4) . . ?
C14 C15 C16 124.5(5) . . ?
O14 C16 O13 125.7(5) . . ?
O14 C16 C15 120.8(5) . . ?
O13 C16 C15 113.5(4) . . ?
O12 C17 O11 125.5(5) . . ?
O12 C17 C11 120.1(4) . . ?
O11 C17 C11 114.3(4) . . ?
N21 C21 C22 121.4(4) . . ?
N21 C21 C27 113.3(4) . . ?
C22 C21 C27 125.3(5) . . ?
C23 C22 C21 119.1(5) . . ?
C22 C23 C24 119.1(5) . . ?
C25 C24 C23 118.1(5) . . ?
N21 C25 C24 122.5(5) . . ?
N21 C25 C26 112.3(4) . . ?
C24 C25 C26 125.1(5) . . ?
O24 C26 O23 125.3(5) . . ?
O24 C26 C25 119.8(5) . . ?
O23 C26 C25 114.9(4) . . ?
O22 C27 O21 125.2(5) . . ?
O22 C27 C21 121.7(4) . . ?
O21 C27 C21 113.1(4) . . ?
N31 C31 C32 121.2(4) . . ?
N31 C31 C37 113.7(4) . . ?
C32 C31 C37 125.1(4) . . ?
C33 C32 C31 119.2(5) . . ?
C32 C33 C34 119.0(4) . . ?
C35 C34 C33 118.4(5) . . ?
N31 C35 C34 122.7(4) . . ?
N31 C35 C36 114.0(4) . . ?
C34 C35 C36 123.3(4) . . ?
O34 C36 O33 125.4(5) . . ?
O34 C36 C35 119.7(4) . . ?
O33 C36 C35 114.9(4) . . ?
O32 C37 O31 125.5(5) . . ?
O32 C37 C31 119.3(4) . . ?
O31 C37 C31 115.1(4) . . ?
N41 C41 C42 122.0(5) . . ?
N41 C41 C47 113.2(4) . . ?
C42 C41 C47 124.7(5) . . ?
C43 C42 C41 118.5(5) . . ?
C42 C43 C44 119.8(5) . . ?
C43 C44 C45 118.5(5) . . ?
N41 C45 C44 121.7(5) . . ?
N41 C45 C46 113.2(4) . . ?
C44 C45 C46 125.1(4) . . ?
O44 C46 O43 125.8(5) . . ?
O44 C46 C45 120.0(4) . . ?
O43 C46 C45 114.2(4) . . ?
O42 C47 O41 125.0(5) . . ?
O42 C47 C41 120.2(5) . . ?
O41 C47 C41 114.7(4) . . ?
N51 C51 C52 122.2(5) . . ?
N51 C51 C57 113.8(4) . . ?
C52 C51 C57 124.0(4) . . ?
C53 C52 C51 118.2(5) . . ?
C52 C53 C54 119.4(5) . . ?
C55 C54 C53 118.4(5) . . ?
N51 C55 C54 122.2(4) . . ?
N51 C55 C56 113.8(4) . . ?
C54 C55 C56 123.9(4) . . ?
O54 C56 O53 124.2(5) . . ?
O54 C56 C55 121.3(5) . . ?
O53 C56 C55 114.6(4) . . ?
O52 C57 O51 124.3(4) . . ?
O52 C57 C51 120.7(4) . . ?
O51 C57 C51 115.0(4) . . ?
N61 C61 C62 122.2(5) . . ?
N61 C61 C67 113.7(4) . . ?
C62 C61 C67 124.1(4) . . ?
C63 C62 C61 118.5(5) . . ?
C62 C63 C64 119.5(5) . . ?
C65 C64 C63 118.7(5) . . ?
N61 C65 C64 122.4(5) . . ?
N61 C65 C66 113.2(4) . . ?
C64 C65 C66 124.3(5) . . ?
O64 C66 O63 125.3(4) . . ?
O64 C66 C65 118.8(4) . . ?
O63 C66 C65 115.9(4) . . ?
O62 C67 O61 124.5(5) . . ?
O62 C67 C61 120.3(5) . . ?
O61 C67 C61 115.1(4) . . ?
N71 C71 C72 122.4(4) . . ?
N71 C71 C77 113.7(4) . . ?
C72 C71 C77 124.0(4) . . ?
C71 C72 C73 118.6(5) . . ?
C74 C73 C72 119.4(5) . . ?
C73 C74 C75 118.4(5) . . ?
N71 C75 C74 122.4(4) . . ?
N71 C75 C76 114.7(4) . . ?
C74 C75 C76 122.9(4) . . ?
O74 C76 O73 125.3(5) . . ?
O74 C76 C75 118.4(4) . . ?
O73 C76 C75 116.3(4) . . ?
O72 C77 O71 125.4(4) . . ?
O72 C77 C71 118.4(4) . . ?
O71 C77 C71 116.2(4) . . ?
C11 N11 C15 119.5(4) . . ?
C11 N11 Ce1 120.3(3) . . ?
C15 N11 Ce1 119.8(3) . . ?
C21 N21 C25 119.8(4) . . ?
C21 N21 Ce1 119.9(3) . . ?
C25 N21 Ce1 120.0(3) . . ?
C35 N31 C31 119.4(4) . . ?
C35 N31 Ce1 120.4(3) . . ?
C31 N31 Ce1 120.1(3) . . ?
C41 N41 C45 119.4(4) . . ?
C41 N41 Ce2 120.3(3) . . ?
C45 N41 Ce2 120.2(3) . . ?
C51 N51 C55 119.5(4) . . ?
C51 N51 Ce2 120.5(3) . . ?
C55 N51 Ce2 119.5(3) . . ?
C61 N61 C65 118.7(4) . . ?
C61 N61 Ce2 120.7(3) . . ?
C65 N61 Ce2 120.6(3) . . ?
C75 N71 C71 118.7(4) . . ?
C75 N71 Pr1 121.0(3) . . ?
C71 N71 Pr1 120.2(3) . . ?
C17 O11 Ce1 128.1(3) . . ?
C16 O13 Ce1 128.7(3) . . ?
C27 O21 Ce1 130.3(3) . . ?
C26 O23 Ce1 129.3(3) . . ?
C37 O31 Ce1 127.4(3) . . ?
C36 O33 Ce1 126.2(3) . . ?
C36 O34 Pr1 144.1(3) . . ?
C47 O41 Ce2 127.5(3) . . ?
C46 O43 Ce2 126.6(3) . . ?
C57 O51 Ce2 126.6(3) . . ?
C56 O53 Ce2 126.7(3) . . ?
C67 O61 Ce2 126.7(3) . . ?
C67 O62 Pr1 144.4(3) . . ?
C66 O63 Ce2 126.2(3) . . ?
C66 O64 Pr2 144.2(3) . . ?
C77 O71 Pr1 126.9(3) . . ?
C76 O73 Pr1 125.3(3) . . ?
C76 O74 Pr2 162.3(4) . 2_565 ?
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
Pr1 O71 2.437(3) . y
Pr1 O83 2.473(3) . y
Pr1 O84 2.500(3) . y
Pr1 O73 2.500(3) . y
Pr1 O82 2.511(4) . y
Pr1 O62 2.527(3) . y
Pr1 O34 2.554(3) . y
Pr1 N71 2.561(4) . y
Pr1 O81 2.616(3) . y
Pr2 O95 2.437(4) . y
Pr2 O74 2.444(3) 2_565 y
Pr2 O92 2.464(4) . y
Pr2 O91 2.511(4) . y
Pr2 O97 2.523(4) . y
Pr2 O93 2.524(4) . y
Pr2 O64 2.527(3) . y
Pr2 O96 2.589(3) . y
Pr2 O94 2.618(3) . y
Ce1 O21 2.309(3) . y
Ce1 O23 2.322(3) . y
Ce1 O13 2.339(3) . y
Ce1 O11 2.361(3) . y
Ce1 O31 2.381(3) . y
Ce1 O33 2.397(3) . y
Ce1 N11 2.517(4) . y
Ce1 N31 2.528(4) . y
Ce1 N21 2.540(4) . y
Ce2 O53 2.331(3) . y
Ce2 O41 2.338(3) . y
Ce2 O43 2.342(3) . y
Ce2 O61 2.376(3) . y
Ce2 O51 2.378(3) . y
Ce2 O63 2.385(3) . y
Ce2 N41 2.487(4) . y
Ce2 N51 2.500(4) . y
Ce2 N61 2.506(4) . y
C11 N11 1.341(6) . ?
C11 C12 1.389(7) . ?
C11 C17 1.517(7) . ?
C12 C13 1.386(7) . ?
C13 C14 1.390(7) . ?
C14 C15 1.386(7) . ?
C15 N11 1.341(6) . ?
C15 C16 1.512(7) . ?
C16 O14 1.222(6) . ?
C16 O13 1.288(6) . ?
C17 O12 1.222(6) . ?
C17 O11 1.281(6) . ?
C21 N21 1.333(6) . ?
C21 C22 1.391(7) . ?
C21 C27 1.506(7) . ?
C22 C23 1.381(7) . ?
C23 C24 1.406(7) . ?
C24 C25 1.373(7) . ?
C25 N21 1.338(6) . ?
C25 C26 1.506(7) . ?
C26 O24 1.231(6) . ?
C26 O23 1.281(6) . ?
C27 O22 1.218(6) . ?
C27 O21 1.297(6) . ?
C31 N31 1.339(6) . ?
C31 C32 1.398(7) . ?
C31 C37 1.500(7) . ?
C32 C33 1.385(7) . ?
C33 C34 1.391(7) . ?
C34 C35 1.383(7) . ?
C35 N31 1.335(6) . ?
C35 C36 1.514(7) . ?
C36 O34 1.224(6) . ?
C36 O33 1.296(6) . ?
C37 O32 1.232(6) . ?
C37 O31 1.274(6) . ?
C41 N41 1.335(6) . ?
C41 C42 1.386(7) . ?
C41 C47 1.508(7) . ?
C42 C43 1.370(7) . ?
C43 C44 1.384(7) . ?
C44 C45 1.385(7) . ?
C45 N41 1.339(6) . ?
C45 C46 1.519(7) . ?
C46 O44 1.223(6) . ?
C46 O43 1.290(6) . ?
C47 O42 1.232(6) . ?
C47 O41 1.274(6) . ?
C51 N51 1.337(6) . ?
C51 C52 1.390(7) . ?
C51 C57 1.503(7) . ?
C52 C53 1.389(7) . ?
C53 C54 1.398(7) . ?
C54 C55 1.378(7) . ?
C55 N51 1.340(6) . ?
C55 C56 1.498(7) . ?
C56 O54 1.221(6) . ?
C56 O53 1.308(6) . ?
C57 O52 1.230(6) . ?
C57 O51 1.283(6) . ?
C61 N61 1.339(6) . ?
C61 C62 1.385(7) . ?
C61 C67 1.495(7) . ?
C62 C63 1.381(7) . ?
C63 C64 1.382(7) . ?
C64 C65 1.376(7) . ?
C65 N61 1.342(6) . ?
C65 C66 1.506(7) . ?
C66 O64 1.235(6) . ?
C66 O63 1.279(6) . ?
C67 O62 1.242(6) . ?
C67 O61 1.290(6) . ?
C71 N71 1.346(6) . ?
C71 C72 1.379(6) . ?
C71 C77 1.516(7) . ?
C72 C73 1.387(7) . ?
C73 C74 1.383(7) . ?
C74 C75 1.388(7) . ?
C75 N71 1.337(6) . ?
C75 C76 1.508(7) . ?
C76 O74 1.245(6) . ?
C76 O73 1.264(6) . ?
C77 O72 1.257(6) . ?
C77 O71 1.259(6) . ?
O74 Pr2 2.444(3) 2_565 ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168336832
