#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:45:32 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179076 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/38/4303802.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_4303802
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         'C28 H20 Ce N4 O20 Pr, 7(H2 O)'
_chemical_formula_sum            'C28 H35 Ce N4 O27 Pr'
_chemical_formula_weight         1139.62
_chemical_name_systematic
;
 ?
;
_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                97.608(2)
_cell_angle_beta                 91.111(2)
_cell_angle_gamma                118.973(2)
_cell_formula_units_Z            2
_cell_length_a                   12.787(2)
_cell_length_b                   13.112(2)
_cell_length_c                   13.121(2)
_cell_measurement_reflns_used    9655
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      2.19
_cell_volume                     1898.8(5)
_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 0.996
_diffrn_measured_fraction_theta_max 0.927
_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  0.0306
_diffrn_reflns_av_sigmaI/netI    0.0385
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22046
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.38
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    2.560
_exptl_absorpt_correction_T_max  0.599
_exptl_absorpt_correction_T_min  0.478
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.993
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             1126
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.330
_refine_diff_density_min         -0.931
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     560
_refine_ls_number_reflns         8824
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0348
_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)+(0.0476P)²+0.6506P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0849
_refine_ls_wR_factor_ref         0.0885
_reflns_number_gt                7567
_reflns_number_total             8824
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901066v_si_002_03.cif
_cod_data_source_block           3
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1898.7(5)
_cod_database_code               4303802
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
Pr Pr 0.193232(17) 0.750441(17) 0.302540(16) 0.02953(7) Uani 1 1 d . . .
Ce Ce 0.282533(16) 0.273808(16) 0.242095(15) 0.02496(6) Uani 1 1 d . A .
C11 C 0.1296(3) 0.1866(3) 0.4493(3) 0.0343(8) Uani 1 1 d . . .
C12 C 0.1049(4) 0.1667(4) 0.5494(4) 0.0459(10) Uani 1 1 d . . .
H12 H 0.0264 0.1243 0.5661 0.055 Uiso 1 1 calc R . .
C13 C 0.2013(4) 0.2122(5) 0.6232(4) 0.0551(12) Uani 1 1 d . . .
H13 H 0.1880 0.1998 0.6911 0.066 Uiso 1 1 calc R . .
C14 C 0.3162(4) 0.2753(4) 0.5977(3) 0.0489(11) Uani 1 1 d . . .
H14 H 0.3810 0.3068 0.6478 0.059 Uiso 1 1 calc R . .
C15 C 0.3345(3) 0.2916(3) 0.4967(3) 0.0307(8) Uani 1 1 d . . .
C16 C 0.4548(3) 0.3558(3) 0.4572(3) 0.0309(8) Uani 1 1 d . A .
C17 C 0.0372(4) 0.1427(4) 0.3587(3) 0.0399(9) Uani 1 1 d . A .
C21 C 0.2075(3) 0.0109(3) 0.0921(3) 0.0328(8) Uani 1 1 d . . .
C22 C 0.1733(4) -0.0761(4) 0.0067(4) 0.0458(10) Uani 1 1 d . . .
H22 H 0.1808 -0.1428 0.0099 0.055 Uiso 1 1 calc R . .
C23 C 0.1277(4) -0.0619(4) -0.0839(3) 0.0494(11) Uani 1 1 d . . .
H23 H 0.1035 -0.1194 -0.1424 0.059 Uiso 1 1 calc R . .
C24 C 0.1185(4) 0.0370(4) -0.0865(3) 0.0421(10) Uani 1 1 d . . .
H24 H 0.0889 0.0484 -0.1467 0.051 Uiso 1 1 calc R . .
C25 C 0.1540(3) 0.1203(3) 0.0021(3) 0.0324(8) Uani 1 1 d . . .
C26 C 0.1474(3) 0.2332(4) 0.0109(3) 0.0367(9) Uani 1 1 d . A .
C27 C 0.2561(3) 0.0072(3) 0.1953(3) 0.0330(8) Uani 1 1 d . A .
C31 C 0.4006(3) 0.5630(3) 0.2200(3) 0.0269(7) Uani 1 1 d . A .
C32 C 0.4707(3) 0.6708(3) 0.1903(3) 0.0328(8) Uani 1 1 d . . .
H32 H 0.4529 0.7317 0.2059 0.039 Uiso 1 1 calc R . .
C33 C 0.5686(4) 0.6868(4) 0.1365(3) 0.0409(9) Uani 1 1 d . . .
H33 H 0.6172 0.7586 0.1148 0.049 Uiso 1 1 calc R . .
C34 C 0.5931(3) 0.5949(4) 0.1156(3) 0.0381(9) Uani 1 1 d . . .
H34 H 0.6593 0.6046 0.0809 0.046 Uiso 1 1 calc R . .
C35 C 0.5183(3) 0.4888(3) 0.1467(3) 0.0299(7) Uani 1 1 d . A .
C36 C 0.5308(3) 0.3796(3) 0.1271(3) 0.0322(8) Uani 1 1 d . A .
C37 C 0.2929(3) 0.5310(3) 0.2812(3) 0.0268(7) Uani 1 1 d . . .
C41 C 0.1942(4) 0.7198(4) 0.5603(3) 0.0396(9) Uani 1 1 d . . .
C42 C 0.2331(4) 0.7246(4) 0.6603(3) 0.0486(11) Uani 1 1 d . A .
H42 H 0.1788 0.6932 0.7086 0.058 Uiso 1 1 calc R . .
C43 C 0.3559(5) 0.7777(4) 0.6867(4) 0.0530(12) Uani 1 1 d . . .
H43 H 0.3845 0.7810 0.7535 0.064 Uiso 1 1 calc R A .
C44 C 0.4350(4) 0.8250(4) 0.6157(3) 0.0452(10) Uani 1 1 d . A .
H44 H 0.5174 0.8608 0.6329 0.054 Uiso 1 1 calc R . .
C45 C 0.3890(3) 0.8182(3) 0.5170(3) 0.0336(8) Uani 1 1 d . . .
C46 C 0.4646(3) 0.8678(3) 0.4317(3) 0.0354(8) Uani 1 1 d . A .
C47 C 0.0647(4) 0.6626(4) 0.5173(4) 0.0430(10) Uani 1 1 d . A .
N11 N 0.2424(3) 0.2466(3) 0.4239(2) 0.0286(6) Uani 1 1 d . . .
N21 N 0.1979(3) 0.1072(3) 0.0889(2) 0.0293(6) Uani 1 1 d . . .
N31 N 0.4231(2) 0.4734(2) 0.1966(2) 0.0261(6) Uani 1 1 d . . .
N41 N 0.2715(3) 0.7661(3) 0.4902(2) 0.0324(7) Uani 1 1 d . A .
O11 O 0.0800(2) 0.1634(2) 0.2716(2) 0.0413(7) Uani 1 1 d . . .
O12 O -0.0705(3) 0.0923(3) 0.3728(3) 0.0622(9) Uani 1 1 d . . .
O13 O 0.4508(2) 0.3566(2) 0.35945(19) 0.0330(6) Uani 1 1 d . . .
O14 O 0.5461(2) 0.4014(3) 0.5173(2) 0.0435(7) Uani 1 1 d . . .
O21 O 0.2849(3) 0.0956(2) 0.2645(2) 0.0370(6) Uani 1 1 d . . .
O22 O 0.2654(3) -0.0803(2) 0.2070(2) 0.0480(7) Uani 1 1 d . . .
O23 O 0.1913(3) 0.3019(2) 0.0962(2) 0.0418(7) Uani 1 1 d . . .
O24 O 0.1044(3) 0.2546(3) -0.0624(3) 0.0604(9) Uani 1 1 d . . .
O31 O 0.2442(2) 0.4273(2) 0.30315(19) 0.0305(5) Uani 1 1 d . A .
O32 O 0.2593(3) 0.6035(2) 0.3053(2) 0.0405(7) Uani 1 1 d . A .
O33 O 0.4383(2) 0.2847(2) 0.1394(2) 0.0365(6) Uani 1 1 d . . .
O34 O 0.6261(3) 0.3876(3) 0.1003(2) 0.0484(7) Uani 1 1 d . . .
O41 O 0.0447(2) 0.6679(3) 0.4256(2) 0.0447(7) Uani 1 1 d . A .
O42 O -0.0156(3) 0.6129(3) 0.5767(3) 0.0597(9) Uani 1 1 d . . .
O43 O 0.4134(2) 0.8631(2) 0.3476(2) 0.0362(6) Uani 1 1 d . A .
O44 O 0.5772(2) 0.9121(3) 0.4490(2) 0.0516(8) Uani 1 1 d . . .
O51 O 0.2024(3) 0.9301(3) 0.4190(2) 0.0518(8) Uani 1 1 d . A .
H51A H 0.2257 0.9941 0.3894 0.078 Uiso 1 1 d R . .
O52 O 0.0113(3) 0.7607(3) 0.2427(2) 0.0584(9) Uani 1 1 d . A .
H52A H -0.0541 0.7010 0.2581 0.088 Uiso 1 1 d R . .
H52B H -0.0166 0.7762 0.1999 0.088 Uiso 1 1 d R . .
H51C H 0.2608 0.9354 0.4689 0.088 Uiso 1 1 d R . .
O53 O 0.2213(3) 0.6964(3) 0.1187(2) 0.0602(9) Uani 1 1 d . A .
H53A H 0.2001 0.6338 0.0950 0.090 Uiso 1 1 d R . .
H53B H 0.2685 0.7353 0.0880 0.090 Uiso 1 1 d R . .
O54A O 0.0271(6) 0.5199(9) 0.2483(10) 0.054(3) Uani 0.55(3) 1 d P A 1
H54A H 0.0103 0.4906 0.2000 0.081 Uiso 0.55(3) 1 d PR A 1
H54B H -0.0115 0.5431 0.2643 0.081 Uiso 0.55(3) 1 d PR A 1
O54B O 0.0185(6) 0.5563(9) 0.1988(11) 0.045(4) Uani 0.45(3) 1 d P A 2
H54C H 0.0100 0.4998 0.2094 0.067 Uiso 0.45(3) 1 d PR A 2
H54D H -0.0252 0.5595 0.2494 0.067 Uiso 0.45(3) 1 d PR A 2
O1W O 0.6938(3) 0.9632(3) 0.2811(3) 0.0702(10) Uani 1 1 d . . .
H1A H 0.7609 1.0138 0.2976 0.105 Uiso 1 1 d R . .
H1B H 0.6507 0.9407 0.3271 0.105 Uiso 1 1 d R . .
O2W O 0.7753(3) 0.5210(3) 0.4607(3) 0.0618(9) Uani 1 1 d . . .
H2A H 0.8421 0.5505 0.4971 0.093 Uiso 1 1 d R . .
H2B H 0.7062 0.4900 0.4723 0.093 Uiso 1 1 d R . .
O3W O 0.3824(4) 0.8237(3) -0.0163(3) 0.0689(10) Uani 1 1 d . . .
H3B H 0.3802 0.7595 -0.0417 0.103 Uiso 1 1 d R . .
H3A H 0.3991 0.8784 -0.0519 0.103 Uiso 1 1 d R . .
O4W O -0.1851(3) 0.5394(3) 0.2628(3) 0.0643(10) Uani 1 1 d . . .
H4A H -0.1943 0.5315 0.3300 0.097 Uiso 1 1 d R . .
H4B H -0.2405 0.4951 0.2149 0.097 Uiso 1 1 d R . .
O5W O 0.5597(5) 0.9866(4) 0.1390(4) 0.122(2) Uani 1 1 d . . .
H5B H 0.4962 0.9410 0.1068 0.184 Uiso 1 1 d R . .
H5A H 0.5989 0.9709 0.1797 0.184 Uiso 1 1 d R . .
O6W O 0.0002(6) 0.6543(6) 0.7999(6) 0.165(3) Uani 1 1 d . . .
H6A H -0.0041 0.6796 0.7369 0.248 Uiso 1 1 d R . .
H6B H -0.0532 0.6801 0.8287 0.248 Uiso 1 1 d R . .
O7W O 0.1037(9) 0.4713(6) 0.0113(7) 0.243(6) Uani 1 1 d . . .
H7B H 0.0828 0.4448 0.0646 0.365 Uiso 1 1 d R . .
H7A H 0.1061 0.4018 -0.0072 0.365 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
O41 Pr O32 93.80(10) . . y
O41 Pr O43 124.80(9) . . y
O32 Pr O43 73.66(9) . . y
O41 Pr O22 136.34(10) . 1_565 y
O32 Pr O22 129.85(10) . 1_565 y
O43 Pr O22 75.10(9) . 1_565 y
O41 Pr O53 138.22(11) . . y
O32 Pr O53 74.61(10) . . y
O43 Pr O53 90.90(11) . . y
O22 Pr O53 67.68(10) 1_565 . y
O41 Pr O52 72.84(10) . . y
O32 Pr O52 139.22(11) . . y
O43 Pr O52 145.43(10) . . y
O22 Pr O52 73.32(11) 1_565 . y
O53 Pr O52 89.92(11) . . y
O41 Pr O51 74.46(11) . . y
O32 Pr O51 140.42(10) . . y
O43 Pr O51 82.39(10) . . y
O22 Pr O51 70.32(10) 1_565 . y
O53 Pr O51 137.78(10) . . y
O52 Pr O51 74.08(10) . . y
O41 Pr N41 62.31(10) . . y
O32 Pr N41 71.86(9) . . y
O43 Pr N41 62.70(9) . . y
O22 Pr N41 124.02(10) 1_565 . y
O53 Pr N41 141.88(10) . . y
O52 Pr N41 127.63(10) . . y
O51 Pr N41 69.22(9) . . y
O41 Pr O54B 74.9(3) . . y
O32 Pr O54B 75.4(3) . . y
O43 Pr O54B 144.05(19) . . y
O22 Pr O54B 112.9(4) 1_565 . y
O53 Pr O54B 63.4(3) . . y
O52 Pr O54B 64.0(3) . . y
O51 Pr O54B 133.56(19) . . y
N41 Pr O54B 122.9(4) . . y
O41 Pr O54A 64.5(2) . . y
O32 Pr O54A 62.1(3) . . y
O43 Pr O54A 135.6(2) . . y
O22 Pr O54A 131.9(3) 1_565 . y
O53 Pr O54A 74.9(3) . . y
O52 Pr O54A 77.6(3) . . y
O51 Pr O54A 135.29(16) . . y
N41 Pr O54A 104.1(3) . . y
O54B Pr O54A 19.20(18) . . y
O13 Ce O31 90.22(9) . . y
O13 Ce O11 128.49(9) . . y
O31 Ce O11 80.14(9) . . y
O13 Ce O23 145.02(10) . . y
O31 Ce O23 74.65(9) . . y
O11 Ce O23 80.55(10) . . y
O13 Ce O33 76.04(9) . . y
O31 Ce O33 127.23(9) . . y
O11 Ce O33 146.37(10) . . y
O23 Ce O33 88.18(10) . . y
O13 Ce O21 81.50(9) . . y
O31 Ce O21 150.31(9) . . y
O11 Ce O21 82.90(10) . . y
O23 Ce O21 126.15(9) . . y
O33 Ce O21 78.44(9) . . y
O13 Ce N11 64.55(9) . . y
O31 Ce N11 77.16(9) . . y
O11 Ce N11 63.96(10) . . y
O23 Ce N11 137.71(10) . . y
O33 Ce N11 134.10(9) . . y
O21 Ce N11 73.53(9) . . y
O13 Ce N31 73.65(9) . . y
O31 Ce N31 63.53(9) . . y
O11 Ce N31 138.49(9) . . y
O23 Ce N31 71.37(9) . . y
O33 Ce N31 63.71(9) . . y
O21 Ce N31 138.47(9) . . y
N11 Ce N31 121.46(9) . . y
O13 Ce N21 134.28(9) . . y
O31 Ce N21 134.65(9) . . y
O11 Ce N21 77.18(10) . . y
O23 Ce N21 63.26(9) . . y
O33 Ce N21 69.47(9) . . y
O21 Ce N21 63.17(9) . . y
N11 Ce N21 124.40(10) . . y
N31 Ce N21 114.07(9) . . y
N11 C11 C12 121.9(4) . . ?
N11 C11 C17 112.9(3) . . ?
C12 C11 C17 125.1(4) . . ?
C13 C12 C11 117.4(4) . . ?
C14 C13 C12 120.7(4) . . ?
C13 C14 C15 119.0(4) . . ?
N11 C15 C14 121.2(4) . . ?
N11 C15 C16 114.0(3) . . ?
C14 C15 C16 124.8(3) . . ?
O14 C16 O13 126.0(4) . . ?
O14 C16 C15 119.7(3) . . ?
O13 C16 C15 114.3(3) . . ?
O12 C17 O11 125.9(4) . . ?
O12 C17 C11 119.3(4) . . ?
O11 C17 C11 114.8(3) . . ?
N21 C21 C22 121.5(4) . . ?
N21 C21 C27 113.7(3) . . ?
C22 C21 C27 124.7(4) . . ?
C21 C22 C23 118.5(4) . . ?
C24 C23 C22 119.5(4) . . ?
C23 C24 C25 118.9(4) . . ?
N21 C25 C24 121.9(4) . . ?
N21 C25 C26 113.5(3) . . ?
C24 C25 C26 124.6(4) . . ?
O24 C26 O23 124.3(4) . . ?
O24 C26 C25 120.4(4) . . ?
O23 C26 C25 115.3(3) . . ?
O22 C27 O21 125.1(4) . . ?
O22 C27 C21 118.6(3) . . ?
O21 C27 C21 116.3(3) . . ?
N31 C31 C32 121.7(3) . . ?
N31 C31 C37 112.6(3) . . ?
C32 C31 C37 125.6(3) . . ?
C31 C32 C33 118.4(3) . . ?
C34 C33 C32 119.3(4) . . ?
C35 C34 C33 119.0(4) . . ?
N31 C35 C34 121.3(3) . . ?
N31 C35 C36 113.3(3) . . ?
C34 C35 C36 125.4(3) . . ?
O34 C36 O33 125.4(4) . . ?
O34 C36 C35 119.5(4) . . ?
O33 C36 C35 115.0(3) . . ?
O32 C37 O31 125.4(3) . . ?
O32 C37 C31 119.9(3) . . ?
O31 C37 C31 114.7(3) . . ?
N41 C41 C42 121.6(4) . . ?
N41 C41 C47 113.1(4) . . ?
C42 C41 C47 125.3(4) . . ?
C41 C42 C43 118.1(4) . . ?
C44 C43 C42 120.5(4) . . ?
C43 C44 C45 118.0(4) . . ?
N41 C45 C44 122.0(4) . . ?
N41 C45 C46 114.0(3) . . ?
C44 C45 C46 124.0(4) . . ?
O43 C46 O44 123.8(4) . . ?
O43 C46 C45 118.4(3) . . ?
O44 C46 C45 117.8(4) . . ?
O41 C47 O42 124.8(4) . . ?
O41 C47 C41 117.2(4) . . ?
O42 C47 C41 118.0(4) . . ?
C15 N11 C11 119.9(3) . . ?
C15 N11 Ce 119.4(2) . . ?
C11 N11 Ce 120.8(2) . . ?
C25 N21 C21 119.7(3) . . ?
C25 N21 Ce 120.1(2) . . ?
C21 N21 Ce 120.0(2) . . ?
C35 N31 C31 120.1(3) . . ?
C35 N31 Ce 119.8(2) . . ?
C31 N31 Ce 120.1(2) . . ?
C45 N41 C41 119.7(3) . . ?
C45 N41 Pr 120.0(3) . . ?
C41 N41 Pr 120.3(3) . . ?
C17 O11 Ce 127.3(2) . . ?
C16 O13 Ce 127.8(2) . . ?
C27 O21 Ce 126.2(2) . . ?
C27 O22 Pr 143.9(3) . 1_545 ?
C26 O23 Ce 127.6(2) . . ?
C37 O31 Ce 128.2(2) . . ?
C37 O32 Pr 164.2(3) . . ?
C36 O33 Ce 125.0(2) . . ?
C47 O41 Pr 126.9(3) . . ?
C46 O43 Pr 124.2(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
Pr O41 2.445(3) . y
Pr O32 2.455(2) . y
Pr O43 2.477(2) . y
Pr O22 2.479(3) 1_565 y
Pr O53 2.505(3) . y
Pr O52 2.512(3) . y
Pr O51 2.583(3) . y
Pr N41 2.583(3) . y
Pr O54B 2.604(7) . y
Pr O54A 2.703(8) . y
Ce O13 2.312(2) . y
Ce O31 2.340(2) . y
Ce O11 2.347(3) . y
Ce O23 2.383(3) . y
Ce O33 2.384(3) . y
Ce O21 2.408(2) . y
Ce N11 2.485(3) . y
Ce N31 2.517(3) . y
Ce N21 2.539(3) . y
C11 N11 1.342(5) . ?
C11 C12 1.385(6) . ?
C11 C17 1.499(5) . ?
C12 C13 1.379(6) . ?
C13 C14 1.368(6) . ?
C14 C15 1.377(6) . ?
C15 N11 1.334(4) . ?
C15 C16 1.496(5) . ?
C16 O14 1.228(4) . ?
C16 O13 1.284(4) . ?
C17 O12 1.236(5) . ?
C17 O11 1.281(5) . ?
C21 N21 1.332(5) . ?
C21 C22 1.381(5) . ?
C21 C27 1.495(5) . ?
C22 C23 1.388(6) . ?
C23 C24 1.362(6) . ?
C24 C25 1.382(5) . ?
C25 N21 1.327(5) . ?
C25 C26 1.513(6) . ?
C26 O24 1.226(4) . ?
C26 O23 1.265(5) . ?
C27 O22 1.238(4) . ?
C27 O21 1.264(4) . ?
C31 N31 1.338(4) . ?
C31 C32 1.373(5) . ?
C31 C37 1.513(5) . ?
C32 C33 1.390(6) . ?
C33 C34 1.381(6) . ?
C34 C35 1.376(5) . ?
C35 N31 1.333(5) . ?
C35 C36 1.507(5) . ?
C36 O34 1.234(4) . ?
C36 O33 1.268(5) . ?
C37 O32 1.228(4) . ?
C37 O31 1.269(4) . ?
C41 N41 1.339(5) . ?
C41 C42 1.377(6) . ?
C41 C47 1.507(6) . ?
C42 C43 1.388(7) . ?
C43 C44 1.364(7) . ?
C44 C45 1.386(6) . ?
C45 N41 1.330(5) . ?
C45 C46 1.495(6) . ?
C46 O43 1.251(5) . ?
C46 O44 1.267(5) . ?
C47 O41 1.242(5) . ?
C47 O42 1.266(5) . ?
O22 Pr 2.479(3) 1_545 ?
