#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:45:32 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179076 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/38/4303804.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_4303804
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 O10 Sm, 7(H2 O)'
_chemical_formula_sum            'C28 H39 Ce N4 O29 Sm'
_chemical_formula_weight         1186.10
_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                109.729(2)
_cell_angle_beta                 105.663(2)
_cell_angle_gamma                99.965(2)
_cell_formula_units_Z            2
_cell_length_a                   12.0666(11)
_cell_length_b                   12.7901(12)
_cell_length_c                   14.5882(13)
_cell_measurement_reflns_used    3607
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.68
_cell_measurement_theta_min      2.14
_cell_volume                     1952.0(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP3 for Windows Farrugia, L. J. (1997)'
_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 0.996
_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  0.0590
_diffrn_reflns_av_sigmaI/netI    0.0825
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22739
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.22
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    2.753
_exptl_absorpt_correction_T_max  0.802
_exptl_absorpt_correction_T_min  0.675
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.018
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             1174
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.505
_refine_diff_density_min         -1.207
_refine_diff_density_rms         0.189
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         9031
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0772
_refine_ls_R_factor_gt           0.0489
_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)+(0.0471P)²+1.0836P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0992
_refine_ls_wR_factor_ref         0.1091
_reflns_number_gt                6604
_reflns_number_total             9031
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901066v_si_002_05.cif
_cod_data_source_block           5
_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_database_code               4303804
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 0.75728(3) 0.82947(3) 0.62305(3) 0.01101(9) Uani 1 1 d . . .
Sm Sm 0.37001(3) 0.75769(3) 0.01812(2) 0.01340(9) Uani 1 1 d . . .
C11 C 0.5055(5) 0.8591(5) 0.4772(4) 0.0112(12) Uani 1 1 d . . .
C12 C 0.3883(5) 0.8587(5) 0.4381(5) 0.0151(13) Uani 1 1 d . . .
H12 H 0.3585 0.8645 0.3733 0.018 Uiso 1 1 calc R . .
C13 C 0.3137(5) 0.8496(5) 0.4950(5) 0.0161(13) Uani 1 1 d . . .
H13 H 0.2321 0.8484 0.4689 0.019 Uiso 1 1 calc R . .
C14 C 0.3586(5) 0.8425(5) 0.5887(5) 0.0136(12) Uani 1 1 d . . .
H14 H 0.3098 0.8384 0.6294 0.016 Uiso 1 1 calc R . .
C15 C 0.4784(5) 0.8414(5) 0.6231(5) 0.0129(12) Uani 1 1 d . . .
C16 C 0.5387(5) 0.8266(5) 0.7204(5) 0.0147(13) Uani 1 1 d . . .
C17 C 0.5954(5) 0.8677(5) 0.4241(5) 0.0140(13) Uani 1 1 d . . .
C21 C 0.8556(6) 0.6556(5) 0.7377(5) 0.0236(15) Uani 1 1 d . . .
C22 C 0.8684(8) 0.5586(6) 0.7541(6) 0.041(2) Uani 1 1 d . . .
H22 H 0.9275 0.5648 0.8154 0.049 Uiso 1 1 calc R . .
C23 C 0.7934(8) 0.4508(6) 0.6794(6) 0.047(3) Uani 1 1 d . . .
H23 H 0.8001 0.3820 0.6892 0.057 Uiso 1 1 calc R . .
C24 C 0.7098(6) 0.4448(6) 0.5916(5) 0.0277(17) Uani 1 1 d . . .
H24 H 0.6569 0.3719 0.5401 0.033 Uiso 1 1 calc R . .
C25 C 0.7032(6) 0.5462(5) 0.5787(5) 0.0193(14) Uani 1 1 d . . .
C26 C 0.6209(6) 0.5518(5) 0.4844(5) 0.0176(13) Uani 1 1 d . . .
C27 C 0.9323(6) 0.7776(5) 0.8113(5) 0.0243(16) Uani 1 1 d . . .
C31 C 0.9556(5) 1.0942(5) 0.6944(4) 0.0103(12) Uani 1 1 d . . .
C32 C 1.0533(5) 1.1774(5) 0.7051(4) 0.0133(12) Uani 1 1 d . . .
H32 H 1.0622 1.2578 0.7391 0.016 Uiso 1 1 calc R . .
C33 C 1.1373(5) 1.1408(5) 0.6652(5) 0.0145(13) Uani 1 1 d . . .
H33 H 1.2058 1.1961 0.6716 0.017 Uiso 1 1 calc R . .
C34 C 1.1219(5) 1.0236(5) 0.6156(5) 0.0136(12) Uani 1 1 d . . .
H34 H 1.1797 0.9970 0.5882 0.016 Uiso 1 1 calc R . .
C35 C 1.0206(5) 0.9455(5) 0.6068(4) 0.0120(12) Uani 1 1 d . . .
C36 C 0.9915(5) 0.8150(5) 0.5514(5) 0.0127(12) Uani 1 1 d . . .
C37 C 0.8552(5) 1.1207(5) 0.7344(5) 0.0123(12) Uani 1 1 d . . .
C41 C 0.2159(5) 0.6910(5) -0.2409(5) 0.0149(13) Uani 1 1 d . . .
C42 C 0.1541(5) 0.6289(5) -0.3475(5) 0.0175(13) Uani 1 1 d . . .
H42 H 0.1194 0.6656 -0.3899 0.021 Uiso 1 1 calc R . .
C43 C 0.1449(6) 0.5097(5) -0.3901(5) 0.0219(15) Uani 1 1 d . . .
H43 H 0.1016 0.4631 -0.4620 0.026 Uiso 1 1 calc R . .
C44 C 0.1999(6) 0.4630(6) -0.3253(5) 0.0213(14) Uani 1 1 d . . .
H44 H 0.1977 0.3836 -0.3530 0.026 Uiso 1 1 calc R . .
C45 C 0.2585(5) 0.5298(5) -0.2205(5) 0.0156(13) Uani 1 1 d . . .
C46 C 0.3200(6) 0.4853(6) -0.1424(5) 0.0191(14) Uani 1 1 d . . .
C47 C 0.2352(6) 0.8179(5) -0.1830(5) 0.0167(13) Uani 1 1 d . . .
N11 N 0.5485(4) 0.8504(4) 0.5680(4) 0.0123(10) Uani 1 1 d . . .
N21 N 0.7748(4) 0.6498(4) 0.6523(4) 0.0136(11) Uani 1 1 d . . .
N31 N 0.9388(4) 0.9806(4) 0.6459(4) 0.0093(10) Uani 1 1 d . . .
N41 N 0.2658(4) 0.6425(4) -0.1784(4) 0.0138(11) Uani 1 1 d . . .
O11 O 0.7016(4) 0.8740(4) 0.4776(3) 0.0149(9) Uani 1 1 d . . .
O12 O 0.5645(4) 0.8722(4) 0.3386(3) 0.0228(10) Uani 1 1 d . . .
O13 O 0.6443(4) 0.8156(3) 0.7317(3) 0.0133(9) Uani 1 1 d . . .
O14 O 0.4856(4) 0.8277(4) 0.7823(3) 0.0161(9) Uani 1 1 d . . .
O21 O 0.9029(4) 0.8580(3) 0.7851(3) 0.0170(9) Uani 1 1 d . . .
O22 O 1.0140(5) 0.7958(4) 0.8911(4) 0.056(2) Uani 1 1 d . . .
O23 O 0.6279(4) 0.6574(3) 0.4918(3) 0.0171(9) Uani 1 1 d . . .
O24 O 0.5549(4) 0.4632(4) 0.4088(3) 0.0212(10) Uani 1 1 d . . .
O31 O 0.7759(4) 1.0308(3) 0.7203(3) 0.0126(9) Uani 1 1 d . . .
O32 O 0.8541(4) 1.2222(3) 0.7730(3) 0.0160(9) Uani 1 1 d . . .
O33 O 0.8919(4) 0.7588(3) 0.5526(3) 0.0150(9) Uani 1 1 d . . .
O34 O 1.0566(4) 0.7721(3) 0.5099(3) 0.0161(9) Uani 1 1 d . . .
O41 O 0.2934(4) 0.8634(4) -0.0899(3) 0.0192(10) Uani 1 1 d . . .
O42 O 0.1883(4) 0.8697(4) -0.2381(3) 0.0221(10) Uani 1 1 d . . .
H42A H 0.2232 0.9389 -0.2101 0.033 Uiso 1 1 d R . .
O43 O 0.3562(4) 0.5536(4) -0.0475(3) 0.0180(10) Uani 1 1 d . . .
O44 O 0.3311(4) 0.3862(4) -0.1782(3) 0.0273(11) Uani 1 1 d . . .
O51 O 0.5170(4) 0.9524(4) 0.0874(4) 0.0266(11) Uani 1 1 d . . .
H51A H 0.5684 0.9793 0.0681 0.040 Uiso 1 1 d R . .
H51B H 0.5008 1.0095 0.1161 0.040 Uiso 1 1 d R . .
O52 O 0.3013(5) 0.9134(4) 0.1139(4) 0.0326(13) Uani 1 1 d . . .
H52A H 0.2567 0.8983 0.1489 0.049 Uiso 1 1 d R . .
H52B H 0.3384 0.9799 0.1470 0.23(9) Uiso 1 1 d R . .
O53 O 0.5607(4) 0.7649(4) 0.1421(3) 0.0196(10) Uani 1 1 d . . .
H53A H 0.5751 0.8089 0.1947 0.029 Uiso 1 1 d R . .
H53B H 0.5968 0.7216 0.1331 0.029 Uiso 1 1 d R . .
O54 O 0.3305(4) 0.7120(4) 0.1591(3) 0.0294(12) Uani 1 1 d . . .
H54A H 0.3771 0.7057 0.2107 0.044 Uiso 1 1 d R . .
H54B H 0.2639 0.7167 0.1534 0.044 Uiso 1 1 d R . .
O55 O 0.5219(4) 0.7500(4) -0.0639(3) 0.0213(10) Uani 1 1 d . . .
H55A H 0.5557 0.7015 -0.0488 0.032 Uiso 1 1 d R . .
H55B H 0.5343 0.7844 -0.1011 0.032 Uiso 1 1 d R . .
O56 O 0.1532(4) 0.6741(4) -0.0252(3) 0.0192(10) Uani 1 1 d . . .
H56A H 0.1181 0.6034 -0.0747 0.029 Uiso 1 1 d R . .
H56B H 0.1295 0.7206 0.0202 0.029 Uiso 1 1 d R . .
O1W O 0.3651(5) 0.4180(4) 0.0720(4) 0.0338(13) Uani 1 1 d . . .
H1A H 0.3806 0.4493 0.1298 0.051 Uiso 1 1 d R . .
H1B H 0.3690 0.4596 0.0483 0.051 Uiso 1 1 d R . .
O2W O 0.2363(5) 0.0801(4) 0.8778(4) 0.0543(19) Uani 1 1 d . . .
H2A H 0.2313 0.0741 0.9312 0.081 Uiso 1 1 d R . .
H2B H 0.1810 0.1198 0.8696 0.081 Uiso 1 1 d R . .
O3W O 0.4782(5) 0.5915(5) 0.2688(4) 0.0494(16) Uani 1 1 d . . .
H3A H 0.5372 0.5878 0.2592 0.074 Uiso 1 1 d R . .
H3B H 0.5116 0.6162 0.3359 0.074 Uiso 1 1 d R . .
O4W O 0.9487(5) 0.5597(5) 0.1062(5) 0.0569(18) Uani 1 1 d . . .
H4A H 1.0052 0.6184 0.1376 0.085 Uiso 1 1 d R . .
H4B H 0.8957 0.5889 0.0793 0.085 Uiso 1 1 d R . .
O5W O 0.9896(8) 0.9139(7) 0.0643(7) 0.098(3) Uani 1 1 d . . .
H5A H 1.0388 0.9690 0.1034 0.147 Uiso 1 1 d R . .
H5B H 0.9911 0.8989 -0.0001 0.147 Uiso 1 1 d R . .
O6W O 0.8679(7) 0.6882(9) 0.0064(7) 0.126(4) Uani 1 1 d . . .
H6A H 0.9098 0.7500 0.0297 0.188 Uiso 1 1 d R . .
H6B H 0.8002 0.7002 -0.0060 0.188 Uiso 1 1 d R . .
O7WA O 0.7696(7) 0.9095(7) 0.9478(6) 0.0124(17) Uiso 0.50 1 d P A 1
H7A H 0.7309 0.8614 0.8842 0.019 Uiso 0.50 1 d PR A 1
H7B H 0.8105 0.9696 0.9448 0.019 Uiso 0.50 1 d PR A 1
O7WB O 0.8508(10) 0.9971(9) 0.9682(8) 0.041(3) Uiso 0.50 1 d P B 2
H7C H 0.7318 0.8597 0.8835 0.062 Uiso 0.50 1 d PR B 2
H7D H 0.8142 0.9744 0.9440 0.062 Uiso 0.50 1 d PR B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Sm Sm -0.1638 3.4418 '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
O33 Ce O23 80.73(15) . . y
O33 Ce O11 83.55(14) . . y
O23 Ce O11 75.94(14) . . y
O33 Ce O13 145.14(14) . . y
O23 Ce O13 90.58(14) . . y
O11 Ce O13 127.14(14) . . y
O33 Ce O21 84.14(14) . . y
O23 Ce O21 128.08(14) . . y
O11 Ce O21 150.46(14) . . y
O13 Ce O21 74.86(14) . . y
O33 Ce O31 126.88(14) . . y
O23 Ce O31 144.26(14) . . y
O11 Ce O31 84.51(14) . . y
O13 Ce O31 77.67(13) . . y
O21 Ce O31 81.63(13) . . y
O33 Ce N21 71.14(15) . . y
O23 Ce N21 64.43(15) . . y
O11 Ce N21 135.43(15) . . y
O13 Ce N21 74.65(15) . . y
O21 Ce N21 63.66(15) . . y
O31 Ce N21 139.98(15) . . y
O33 Ce N31 64.44(14) . . y
O23 Ce N31 136.21(15) . . y
O11 Ce N31 74.58(14) . . y
O13 Ce N31 133.15(15) . . y
O21 Ce N31 75.88(14) . . y
O31 Ce N31 62.47(14) . . y
N21 Ce N31 121.76(15) . . y
O33 Ce N11 140.55(15) . . y
O23 Ce N11 70.56(15) . . y
O11 Ce N11 63.93(15) . . y
O13 Ce N11 63.38(14) . . y
O21 Ce N11 134.97(15) . . y
O31 Ce N11 74.02(14) . . y
N21 Ce N11 116.59(16) . . y
N31 Ce N11 121.64(14) . . y
O43 Sm O52 148.10(15) . . y
O43 Sm O55 77.73(14) . . y
O52 Sm O55 134.14(15) . . y
O43 Sm O54 80.33(15) . . y
O52 Sm O54 73.31(16) . . y
O55 Sm O54 137.66(14) . . y
O43 Sm O56 80.21(14) . . y
O52 Sm O56 73.73(16) . . y
O55 Sm O56 140.20(14) . . y
O54 Sm O56 68.64(14) . . y
O43 Sm O53 80.51(14) . . y
O52 Sm O53 106.37(16) . . y
O55 Sm O53 70.70(14) . . y
O54 Sm O53 70.27(14) . . y
O56 Sm O53 136.83(14) . . y
O43 Sm O51 141.41(15) . . y
O52 Sm O51 67.15(16) . . y
O55 Sm O51 69.24(15) . . y
O54 Sm O51 111.33(16) . . y
O56 Sm O51 138.35(15) . . y
O53 Sm O51 70.32(15) . . y
O43 Sm O41 125.51(14) . . y
O52 Sm O41 68.91(15) . . y
O55 Sm O41 84.49(14) . . y
O54 Sm O41 137.21(15) . . y
O56 Sm O41 81.95(14) . . y
O53 Sm O41 139.67(14) . . y
O51 Sm O41 71.34(15) . . y
O43 Sm N41 63.73(14) . . y
O52 Sm N41 121.17(17) . . y
O55 Sm N41 70.96(15) . . y
O54 Sm N41 128.34(16) . . y
O56 Sm N41 69.64(15) . . y
O53 Sm N41 131.84(15) . . y
O51 Sm N41 119.99(15) . . y
O41 Sm N41 61.79(14) . . y
N11 C11 C12 121.2(5) . . ?
N11 C11 C17 114.2(5) . . ?
C12 C11 C17 124.6(5) . . ?
C11 C12 C13 119.0(6) . . ?
C14 C13 C12 119.6(6) . . ?
C13 C14 C15 118.4(5) . . ?
N11 C15 C14 121.2(5) . . ?
N11 C15 C16 113.9(5) . . ?
C14 C15 C16 124.9(5) . . ?
O14 C16 O13 125.9(5) . . ?
O14 C16 C15 119.3(5) . . ?
O13 C16 C15 114.8(5) . . ?
O12 C17 O11 126.1(6) . . ?
O12 C17 C11 119.7(5) . . ?
O11 C17 C11 114.1(5) . . ?
N21 C21 C22 122.1(6) . . ?
N21 C21 C27 113.7(5) . . ?
C22 C21 C27 124.2(6) . . ?
C21 C22 C23 118.7(7) . . ?
C24 C23 C22 119.2(7) . . ?
C23 C24 C25 119.2(6) . . ?
N21 C25 C24 120.9(6) . . ?
N21 C25 C26 114.3(5) . . ?
C24 C25 C26 124.8(6) . . ?
O24 C26 O23 125.2(6) . . ?
O24 C26 C25 121.2(6) . . ?
O23 C26 C25 113.6(5) . . ?
O22 C27 O21 123.9(6) . . ?
O22 C27 C21 120.9(6) . . ?
O21 C27 C21 115.2(5) . . ?
N31 C31 C32 122.8(5) . . ?
N31 C31 C37 112.8(5) . . ?
C32 C31 C37 124.4(5) . . ?
C33 C32 C31 118.1(6) . . ?
C32 C33 C34 119.8(6) . . ?
C33 C34 C35 118.6(6) . . ?
N31 C35 C34 121.8(5) . . ?
N31 C35 C36 114.5(5) . . ?
C34 C35 C36 123.7(5) . . ?
O34 C36 O33 125.9(5) . . ?
O34 C36 C35 121.0(5) . . ?
O33 C36 C35 113.1(5) . . ?
O32 C37 O31 126.2(5) . . ?
O32 C37 C31 119.5(5) . . ?
O31 C37 C31 114.2(5) . . ?
N41 C41 C42 123.0(6) . . ?
N41 C41 C47 112.3(5) . . ?
C42 C41 C47 124.7(6) . . ?
C41 C42 C43 117.6(6) . . ?
C44 C43 C42 118.3(6) . . ?
C43 C44 C45 120.7(6) . . ?
N41 C45 C44 121.7(6) . . ?
N41 C45 C46 113.8(5) . . ?
C44 C45 C46 124.5(6) . . ?
O44 C46 O43 126.7(6) . . ?
O44 C46 C45 116.8(6) . . ?
O43 C46 C45 116.5(5) . . ?
O41 C47 O42 125.7(6) . . ?
O41 C47 C41 118.8(6) . . ?
O42 C47 C41 115.6(5) . . ?
C15 N11 C11 120.6(5) . . ?
C15 N11 Ce 120.5(4) . . ?
C11 N11 Ce 118.6(4) . . ?
C21 N21 C25 119.9(5) . . ?
C21 N21 Ce 121.1(4) . . ?
C25 N21 Ce 118.9(4) . . ?
C31 N31 C35 118.8(5) . . ?
C31 N31 Ce 122.5(4) . . ?
C35 N31 Ce 118.7(4) . . ?
C41 N41 C45 118.7(5) . . ?
C41 N41 Sm 121.9(4) . . ?
C45 N41 Sm 119.4(4) . . ?
C17 O11 Ce 127.1(4) . . ?
C16 O13 Ce 127.3(4) . . ?
C27 O21 Ce 125.9(4) . . ?
C26 O23 Ce 128.6(4) . . ?
C37 O31 Ce 127.7(4) . . ?
C36 O33 Ce 129.3(4) . . ?
C47 O41 Sm 125.0(4) . . ?
C46 O43 Sm 125.7(4) . . ?
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 O33 2.301(4) . y
Ce O23 2.302(4) . y
Ce O11 2.336(4) . y
Ce O13 2.383(4) . y
Ce O21 2.401(4) . y
Ce O31 2.420(4) . y
Ce N21 2.508(5) . y
Ce N31 2.520(5) . y
Ce N11 2.520(5) . y
Sm O43 2.415(4) . y
Sm O52 2.434(5) . y
Sm O55 2.443(4) . y
Sm O54 2.458(4) . y
Sm O56 2.464(4) . y
Sm O53 2.478(4) . y
Sm O51 2.484(4) . y
Sm O41 2.500(4) . y
Sm N41 2.556(5) . y
C11 N11 1.335(7) . ?
C11 C12 1.372(8) . ?
C11 C17 1.503(8) . ?
C12 C13 1.395(8) . ?
C13 C14 1.367(8) . ?
C14 C15 1.401(8) . ?
C15 N11 1.331(7) . ?
C15 C16 1.501(8) . ?
C16 O14 1.237(7) . ?
C16 O13 1.279(7) . ?
C17 O12 1.225(7) . ?
C17 O11 1.280(7) . ?
C21 N21 1.328(8) . ?
C21 C22 1.367(9) . ?
C21 C27 1.508(9) . ?
C22 C23 1.389(9) . ?
C23 C24 1.369(9) . ?
C24 C25 1.385(9) . ?
C25 N21 1.341(8) . ?
C25 C26 1.496(9) . ?
C26 O24 1.226(7) . ?
C26 O23 1.303(7) . ?
C27 O22 1.224(8) . ?
C27 O21 1.284(7) . ?
C31 N31 1.333(7) . ?
C31 C32 1.380(8) . ?
C31 C37 1.521(8) . ?
C32 C33 1.373(8) . ?
C33 C34 1.381(8) . ?
C34 C35 1.383(8) . ?
C35 N31 1.337(7) . ?
C35 C36 1.514(8) . ?
C36 O34 1.212(7) . ?
C36 O33 1.297(7) . ?
C37 O32 1.232(7) . ?
C37 O31 1.277(7) . ?
C41 N41 1.338(7) . ?
C41 C42 1.393(8) . ?
C41 C47 1.497(8) . ?
C42 C43 1.410(9) . ?
C43 C44 1.369(9) . ?
C44 C45 1.376(8) . ?
C45 N41 1.339(8) . ?
C45 C46 1.517(8) . ?
C46 O44 1.243(7) . ?
C46 O43 1.263(7) . ?
C47 O41 1.220(7) . ?
C47 O42 1.284(7) . ?
