#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:45:32 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179076 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/38/4303814.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_4303814
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         'C84 H56 Ce4 N12 O58 Sm2, 26(H2 O)'
_chemical_formula_sum            'C84 H110 Ce4 N12 O84 Sm2'
_chemical_formula_weight         3493.00
_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                114.262(4)
_cell_angle_beta                 114.351(4)
_cell_angle_gamma                91.945(5)
_cell_formula_units_Z            1
_cell_length_a                   14.275(4)
_cell_length_b                   16.024(5)
_cell_length_c                   17.302(5)
_cell_measurement_reflns_used    6875
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.00
_cell_measurement_theta_min      2.41
_cell_volume                     3187.1(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP-III (Burnett & Johnson, 1996)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.917
_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  0.0310
_diffrn_reflns_av_sigmaI/netI    0.0539
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            27644
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.23
_diffrn_reflns_theta_min         1.44
_exptl_absorpt_coefficient_mu    2.422
_exptl_absorpt_correction_T_max  0.380
_exptl_absorpt_correction_T_min  0.292
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.819
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhombus
_exptl_crystal_F_000             1724
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         1.701
_refine_diff_density_min         -1.008
_refine_diff_density_rms         0.144
_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     838
_refine_ls_number_reflns         14418
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0479
_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)+(0.0753P)²+1.7823P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1273
_refine_ls_wR_factor_ref         0.1335
_reflns_number_gt                12070
_reflns_number_total             14418
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901066v_si_002_15.cif
_cod_data_source_block           14
_cod_original_cell_volume        3186.9(17)
_cod_database_code               4303814
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
Ce1 Ce 0.50638(2) 0.367376(19) 0.183334(19) 0.03173(8) Uani 1 1 d . . .
Ce2 Ce 0.84720(2) 0.22855(2) -0.372113(19) 0.03185(8) Uani 1 1 d . . .
Sm Sm 0.63742(2) 0.256107(18) -0.130290(19) 0.03423(8) Uani 1 1 d . . .
C11 C 0.7464(4) 0.5164(4) 0.3479(4) 0.0372(11) Uani 1 1 d . . .
C12 C 0.8500(5) 0.5661(5) 0.3901(4) 0.0536(16) Uani 1 1 d . . .
H12 H 0.8835 0.6119 0.4541 0.064 Uiso 1 1 calc R . .
C13 C 0.9025(5) 0.5474(5) 0.3369(5) 0.0594(17) Uani 1 1 d . . .
H13 H 0.9727 0.5794 0.3643 0.071 Uiso 1 1 calc R . .
C14 C 0.8491(5) 0.4792(5) 0.2401(5) 0.0547(16) Uani 1 1 d . . .
H14 H 0.8832 0.4644 0.2023 0.066 Uiso 1 1 calc R . .
C15 C 0.7454(4) 0.4349(4) 0.2027(4) 0.0375(11) Uani 1 1 d . . .
C16 C 0.6758(5) 0.3631(4) 0.0995(4) 0.0371(12) Uani 1 1 d . . .
C17 C 0.6789(4) 0.5292(4) 0.3974(4) 0.0375(12) Uani 1 1 d . . .
C21 C 0.5106(5) 0.2273(4) 0.2861(4) 0.0466(14) Uani 1 1 d . . .
C22 C 0.4870(6) 0.1815(5) 0.3303(5) 0.0617(18) Uani 1 1 d . . .
H22 H 0.5293 0.1442 0.3504 0.074 Uiso 1 1 calc R . .
C23 C 0.3990(8) 0.1926(6) 0.3441(6) 0.080(2) Uani 1 1 d . . .
H23 H 0.3783 0.1598 0.3703 0.097 Uiso 1 1 calc R . .
C24 C 0.3415(6) 0.2529(6) 0.3185(6) 0.069(2) Uani 1 1 d . . .
H24 H 0.2841 0.2639 0.3304 0.083 Uiso 1 1 calc R . .
C25 C 0.3708(5) 0.2967(5) 0.2748(4) 0.0484(14) Uani 1 1 d . . .
C26 C 0.3138(5) 0.3600(5) 0.2396(4) 0.0494(14) Uani 1 1 d . . .
C27 C 0.6037(5) 0.2195(4) 0.2636(4) 0.0481(14) Uani 1 1 d . . .
C31 C 0.3694(4) 0.4431(3) 0.0207(4) 0.0342(11) Uani 1 1 d . . .
C32 C 0.3018(5) 0.4414(4) -0.0644(4) 0.0481(14) Uani 1 1 d . . .
H32 H 0.2966 0.4973 -0.0684 0.058 Uiso 1 1 calc R . .
C33 C 0.2423(5) 0.3566(4) -0.1429(4) 0.0533(16) Uani 1 1 d . . .
H33 H 0.1975 0.3542 -0.2013 0.064 Uiso 1 1 calc R . .
C34 C 0.2491(5) 0.2757(4) -0.1351(4) 0.0487(15) Uani 1 1 d . . .
H34 H 0.2095 0.2174 -0.1881 0.058 Uiso 1 1 calc R . .
C35 C 0.3161(4) 0.2813(4) -0.0468(4) 0.0400(12) Uani 1 1 d . . .
C36 C 0.3271(5) 0.1993(4) -0.0274(4) 0.0474(14) Uani 1 1 d . . .
C37 C 0.4429(4) 0.5315(3) 0.1103(4) 0.0330(11) Uani 1 1 d . . .
C41 C 0.7000(4) 0.3611(4) -0.4584(3) 0.0345(11) Uani 1 1 d . . .
C42 C 0.6231(5) 0.4093(4) -0.4796(4) 0.0474(14) Uani 1 1 d . . .
H42 H 0.6207 0.4408 -0.5149 0.057 Uiso 1 1 calc R . .
C43 C 0.5491(5) 0.4096(5) -0.4467(5) 0.0542(16) Uani 1 1 d . . .
H43 H 0.4950 0.4400 -0.4616 0.065 Uiso 1 1 calc R . .
C44 C 0.5557(5) 0.3656(4) -0.3926(4) 0.0460(14) Uani 1 1 d . . .
H44 H 0.5076 0.3670 -0.3689 0.055 Uiso 1 1 calc R . .
C45 C 0.6352(4) 0.3186(3) -0.3737(3) 0.0336(11) Uani 1 1 d . . .
C46 C 0.6571(4) 0.2717(4) -0.3111(4) 0.0359(11) Uani 1 1 d . . .
C47 C 0.7841(4) 0.3516(4) -0.4899(4) 0.0376(12) Uani 1 1 d . . .
C51 C 0.7923(4) 0.0490(4) -0.5885(4) 0.0389(12) Uani 1 1 d . . .
C52 C 0.8046(5) -0.0113(4) -0.6651(5) 0.0593(18) Uani 1 1 d . . .
H52 H 0.7465 -0.0560 -0.7211 0.071 Uiso 1 1 calc R . .
C53 C 0.9037(6) -0.0048(5) -0.6578(5) 0.074(2) Uani 1 1 d . . .
H53 H 0.9133 -0.0449 -0.7095 0.089 Uiso 1 1 calc R . .
C54 C 0.9900(5) 0.0611(5) -0.5741(5) 0.0599(18) Uani 1 1 d . . .
H54 H 1.0582 0.0653 -0.5677 0.072 Uiso 1 1 calc R . .
C55 C 0.9712(4) 0.1202(4) -0.5004(4) 0.0398(12) Uani 1 1 d . . .
C56 C 1.0545(4) 0.1979(4) -0.4069(4) 0.0442(13) Uani 1 1 d . . .
C57 C 0.6888(4) 0.0521(4) -0.5851(4) 0.0413(13) Uani 1 1 d . . .
C61 C 1.0073(5) 0.3368(5) -0.1313(4) 0.0466(14) Uani 1 1 d . . .
C62 C 1.0669(6) 0.3513(6) -0.0397(5) 0.0660(19) Uani 1 1 d . . .
H62 H 1.1004 0.4121 0.0107 0.079 Uiso 1 1 calc R . .
C63 C 1.0762(7) 0.2763(8) -0.0238(6) 0.090(3) Uani 1 1 d . . .
H63 H 1.1190 0.2849 0.0378 0.109 Uiso 1 1 calc R . .
C64 C 1.0213(6) 0.1839(7) -0.1001(6) 0.072(2) Uani 1 1 d . . .
H64 H 1.0252 0.1314 -0.0897 0.086 Uiso 1 1 calc R . .
C65 C 0.9630(5) 0.1755(5) -0.1887(4) 0.0498(15) Uani 1 1 d . . .
C66 C 0.8992(6) 0.0833(5) -0.2782(5) 0.0592(17) Uani 1 1 d . . .
C67 C 0.9919(5) 0.4141(4) -0.1598(4) 0.0482(15) Uani 1 1 d . . .
N11 N 0.6954(3) 0.4528(3) 0.2561(3) 0.0332(9) Uani 1 1 d . . .
N21 N 0.4552(4) 0.2844(3) 0.2605(3) 0.0407(10) Uani 1 1 d . . .
N31 N 0.3757(3) 0.3645(3) 0.0296(3) 0.0335(9) Uani 1 1 d . . .
N41 N 0.7053(3) 0.3166(3) -0.4067(3) 0.0306(9) Uani 1 1 d . . .
N51 N 0.8742(3) 0.1134(3) -0.5078(3) 0.0346(9) Uani 1 1 d . . .
N61 N 0.9563(4) 0.2505(4) -0.2050(3) 0.0421(11) Uani 1 1 d . . .
O11 O 0.5850(3) 0.4735(3) 0.3432(3) 0.0371(8) Uani 1 1 d . . .
O12 O 0.7128(4) 0.5878(3) 0.4811(3) 0.0583(12) Uani 1 1 d . . .
O13 O 0.5817(3) 0.3327(3) 0.0781(3) 0.0443(9) Uani 1 1 d . . .
O14 O 0.7135(3) 0.3431(3) 0.0428(3) 0.0452(9) Uani 1 1 d . . .
O21 O 0.6102(3) 0.2664(3) 0.2209(3) 0.0470(10) Uani 1 1 d . . .
O22 O 0.6619(4) 0.1691(3) 0.2849(4) 0.0684(14) Uani 1 1 d . . .
O23 O 0.3545(3) 0.3944(3) 0.2018(3) 0.0452(9) Uani 1 1 d . . .
O24 O 0.2350(5) 0.3767(5) 0.2470(5) 0.0901(19) Uani 1 1 d . . .
O31 O 0.5058(3) 0.5179(2) 0.1797(2) 0.0386(8) Uani 1 1 d . . .
O32 O 0.4409(3) 0.6080(2) 0.1107(3) 0.0385(8) Uani 1 1 d . . .
O33 O 0.3938(3) 0.2186(3) 0.0573(3) 0.0501(10) Uani 1 1 d . . .
O34 O 0.2756(5) 0.1198(3) -0.0921(3) 0.0805(17) Uani 1 1 d . . .
O41 O 0.8480(3) 0.3043(3) -0.4620(3) 0.0377(8) Uani 1 1 d . . .
O42 O 0.7868(4) 0.3887(4) -0.5387(4) 0.0660(14) Uani 1 1 d . . .
O43 O 0.7320(3) 0.2306(3) -0.3044(3) 0.0428(9) Uani 1 1 d . . .
O44 O 0.6042(3) 0.2776(3) -0.2686(3) 0.0438(9) Uani 1 1 d . . .
O51 O 0.6928(3) 0.1181(3) -0.5105(3) 0.0437(9) Uani 1 1 d . . .
O52 O 0.6070(3) -0.0068(3) -0.6533(3) 0.0627(13) Uani 1 1 d . . .
O53 O 1.0210(3) 0.2413(3) -0.3462(3) 0.0446(9) Uani 1 1 d . . .
O54 O 1.1460(3) 0.2136(4) -0.3926(4) 0.0737(16) Uani 1 1 d . . .
O61 O 0.9260(3) 0.3865(3) -0.2487(3) 0.0442(9) Uani 1 1 d . . .
O62 O 1.0394(4) 0.4963(3) -0.1021(3) 0.0633(13) Uani 1 1 d . . .
O63 O 0.8542(4) 0.0900(3) -0.3556(3) 0.0524(10) Uani 1 1 d . . .
O64 O 0.8954(6) 0.0103(4) -0.2728(5) 0.095(2) Uani 1 1 d . . .
O71 O 0.7833(3) 0.3834(3) -0.0769(3) 0.0503(10) Uani 1 1 d . . .
H71A H 0.7515 0.4043 -0.1182 0.075 Uiso 1 1 d R . .
H71B H 0.8446 0.3918 -0.0385 0.075 Uiso 1 1 d R . .
O72 O 0.6132(5) 0.0976(3) -0.2568(4) 0.0788(16) Uani 1 1 d . . .
H72A H 0.6075 0.0898 -0.3098 0.118 Uiso 1 1 d R . .
H72B H 0.6711 0.0796 -0.2498 0.118 Uiso 1 1 d R . .
O73 O 0.7992(4) 0.2063(4) -0.0685(4) 0.0773(15) Uani 1 1 d . . .
H73A H 0.8113 0.1990 -0.0109 0.116 Uiso 1 1 d R . .
H73B H 0.7845 0.1514 -0.0906 0.116 Uiso 1 1 d R . .
O74 O 0.5892(5) 0.1480(4) -0.0813(4) 0.0825(17) Uani 1 1 d . . .
H74A H 0.5426 0.1047 -0.1122 0.124 Uiso 1 1 d R . .
H74B H 0.6371 0.1481 -0.0383 0.124 Uiso 1 1 d R . .
O75 O 0.4476(3) 0.1955(3) -0.2233(3) 0.0559(11) Uani 1 1 d . . .
H75A H 0.4038 0.1346 -0.2792 0.084 Uiso 1 1 d R . .
H75B H 0.4004 0.2199 -0.2590 0.084 Uiso 1 1 d R . .
O81 O 0.7763(4) 0.4794(3) 0.8266(3) 0.0572(11) Uani 1 1 d . . .
H81C H 0.7629 0.5114 0.8002 0.086 Uiso 1 1 d R . .
H81B H 0.8202 0.4627 0.8040 0.086 Uiso 1 1 d R . .
O82 O 0.6468(4) 0.7058(4) 0.3179(4) 0.0699(14) Uani 1 1 d . . .
H82A H 0.6089 0.6406 0.2737 0.105 Uiso 1 1 d R . .
H82B H 0.7117 0.7103 0.3234 0.105 Uiso 1 1 d R . .
O83 O 0.5734(7) 0.9854(5) 0.1322(6) 0.152(3) Uani 1 1 d . . .
H83A H 0.6007 1.0409 0.1789 0.228 Uiso 1 1 d R . .
H83B H 0.6298 0.9737 0.1507 0.228 Uiso 1 1 d R . .
O84 O 0.2839(8) 0.8220(6) 0.8936(6) 0.152(4) Uani 1 1 d . . .
H84A H 0.3192 0.7909 0.8608 0.228 Uiso 1 1 d R . .
H84B H 0.2405 0.8394 0.8608 0.228 Uiso 1 1 d R . .
O85 O 0.1158(10) 0.7130(16) 0.6427(9) 0.386(14) Uani 1 1 d . . .
H85A H 0.1772 0.7479 0.6711 0.579 Uiso 1 1 d R . .
H85B H 0.1306 0.6838 0.5911 0.579 Uiso 1 1 d R . .
O86 O 0.2179(10) 0.9834(6) 0.1412(10) 0.239(7) Uani 1 1 d . . .
H86A H 0.2201 0.9990 0.0928 0.359 Uiso 1 1 d R . .
H86B H 0.1653 0.9844 0.1607 0.359 Uiso 1 1 d R . .
O87 O 0.3339(11) 0.1494(10) 0.5045(9) 0.237(6) Uani 1 1 d . . .
H87A H 0.3373 0.1916 0.5562 0.355 Uiso 1 1 d R . .
H87B H 0.2998 0.1647 0.4708 0.355 Uiso 1 1 d R . .
O88 O 0.4177(17) 0.9690(14) 0.4453(12) 0.53(2) Uani 1 1 d . . .
H88A H 0.3856 0.9417 0.4641 0.791 Uiso 1 1 d R . .
H88B H 0.3946 1.0182 0.4613 0.791 Uiso 1 1 d R . .
O89 O 0.9450(14) 0.2880(17) 0.1212(9) 0.47(2) Uani 1 1 d . . .
H89A H 0.9873 0.3279 0.1701 0.704 Uiso 1 1 d R . .
H89B H 0.9042 0.3288 0.1205 0.704 Uiso 1 1 d R . .
O90 O 0.3713(17) 0.0426(9) 0.0599(12) 0.52(2) Uani 1 1 d . . .
H90A H 0.3641 0.0875 0.0547 0.776 Uiso 1 1 d R . .
H90B H 0.4257 0.0259 0.0797 0.776 Uiso 1 1 d R . .
O91 O 0.1433(17) 0.2031(16) 0.3824(12) 0.51(2) Uani 1 1 d . . .
H91A H 0.1769 0.2638 0.4168 0.765 Uiso 1 1 d R . .
H91B H 0.1306 0.1561 0.3962 0.765 Uiso 1 1 d R . .
O92 O 0.1551(16) 0.9499(10) 0.8569(14) 0.401(14) Uani 1 1 d . . .
H92A H 0.1776 1.0200 0.8914 0.601 Uiso 1 1 d R . .
H92B H 0.1858 0.9701 0.9262 0.601 Uiso 1 1 d R . .
O93 O 0.0853(13) 0.4205(12) 0.302(3) 0.72(4) Uani 1 1 d . . .
H93A H 0.1399 0.3999 0.3001 1.086 Uiso 1 1 d R . .
H93D H 0.1195 0.4649 0.2904 1.086 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'
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
O11 Ce1 O21 89.18(14) . . y
O11 Ce1 O23 80.30(13) . . y
O21 Ce1 O23 127.79(14) . . y
O11 Ce1 O13 127.44(13) . . y
O21 Ce1 O13 77.92(14) . . y
O23 Ce1 O13 145.55(14) . . y
O11 Ce1 O33 148.71(14) . . y
O21 Ce1 O33 79.15(14) . . y
O23 Ce1 O33 84.16(15) . . y
O13 Ce1 O33 78.62(15) . . y
O11 Ce1 O31 77.90(13) . . y
O21 Ce1 O31 145.92(14) . . y
O23 Ce1 O31 81.36(13) . . y
O13 Ce1 O31 85.16(13) . . y
O33 Ce1 O31 126.33(13) . . y
O11 Ce1 N11 63.80(13) . . y
O21 Ce1 N11 73.52(14) . . y
O23 Ce1 N11 138.89(14) . . y
O13 Ce1 N11 63.66(13) . . y
O33 Ce1 N11 136.93(14) . . y
O31 Ce1 N11 72.47(13) . . y
O11 Ce1 N21 74.89(14) . . y
O21 Ce1 N21 63.81(15) . . y
O23 Ce1 N21 64.06(14) . . y
O13 Ce1 N21 136.06(14) . . y
O33 Ce1 N21 73.90(15) . . y
O31 Ce1 N21 138.77(13) . . y
N11 Ce1 N21 119.86(14) . . y
O11 Ce1 N31 135.90(13) . . y
O21 Ce1 N31 134.73(13) . . y
O23 Ce1 N31 74.87(14) . . y
O13 Ce1 N31 70.76(14) . . y
O33 Ce1 N31 63.45(14) . . y
O31 Ce1 N31 62.89(12) . . y
N11 Ce1 N31 117.38(14) . . y
N21 Ce1 N31 122.72(15) . . y
O53 Ce2 O41 79.61(13) . . y
O53 Ce2 O63 88.09(15) . . y
O41 Ce2 O63 147.58(13) . . y
O53 Ce2 O61 79.41(14) . . y
O41 Ce2 O61 79.80(14) . . y
O63 Ce2 O61 127.46(15) . . y
O53 Ce2 O51 127.62(13) . . y
O41 Ce2 O51 86.84(14) . . y
O63 Ce2 O51 77.11(15) . . y
O61 Ce2 O51 147.14(13) . . y
O53 Ce2 O43 145.56(13) . . y
O41 Ce2 O43 127.27(12) . . y
O63 Ce2 O43 77.76(14) . . y
O61 Ce2 O43 84.59(14) . . y
O51 Ce2 O43 79.89(14) . . y
O53 Ce2 N51 64.04(13) . . y
O41 Ce2 N51 73.61(13) . . y
O63 Ce2 N51 74.03(14) . . y
O61 Ce2 N51 137.72(14) . . y
O51 Ce2 N51 63.58(13) . . y
O43 Ce2 N51 137.68(15) . . y
O53 Ce2 N61 73.69(14) . . y
O41 Ce2 N61 137.77(15) . . y
O63 Ce2 N61 63.80(16) . . y
O61 Ce2 N61 63.70(15) . . y
O51 Ce2 N61 135.39(16) . . y
O43 Ce2 N61 71.88(14) . . y
N51 Ce2 N61 120.10(14) . . y
O53 Ce2 N41 137.91(14) . . y
O41 Ce2 N41 63.70(12) . . y
O63 Ce2 N41 133.98(15) . . y
O61 Ce2 N41 74.65(13) . . y
O51 Ce2 N41 72.52(13) . . y
O43 Ce2 N41 63.62(13) . . y
N51 Ce2 N41 119.17(13) . . y
N61 Ce2 N41 120.68(13) . . y
O74 Sm O75 73.13(19) . . y
O74 Sm O44 143.23(17) . . y
O75 Sm O44 79.10(15) . . y
O74 Sm O14 74.20(17) . . y
O75 Sm O14 118.24(14) . . y
O44 Sm O14 141.66(14) . . y
O74 Sm O73 76.7(2) . . y
O75 Sm O73 141.33(17) . . y
O44 Sm O73 114.32(16) . . y
O14 Sm O73 74.70(16) . . y
O74 Sm O71 140.61(18) . . y
O75 Sm O71 143.56(15) . . y
O44 Sm O71 73.97(13) . . y
O14 Sm O71 73.52(14) . . y
O73 Sm O71 73.53(17) . . y
O74 Sm O32 117.93(17) . 2_665 y
O75 Sm O32 72.77(13) . 2_665 y
O44 Sm O32 74.55(13) . 2_665 y
O14 Sm O32 78.66(12) . 2_665 y
O73 Sm O32 144.47(16) . 2_665 y
O71 Sm O32 76.68(14) . 2_665 y
O74 Sm O72 75.09(19) . . y
O75 Sm O72 75.90(17) . . y
O44 Sm O72 75.12(17) . . y
O14 Sm O72 139.76(16) . . y
O73 Sm O72 73.41(19) . . y
O71 Sm O72 118.93(17) . . y
O32 Sm O72 139.67(16) 2_665 . y
N11 C11 C12 121.8(5) . . ?
N11 C11 C17 113.0(5) . . ?
C12 C11 C17 125.1(5) . . ?
C13 C12 C11 119.2(6) . . ?
C12 C13 C14 119.0(6) . . ?
C15 C14 C13 118.3(5) . . ?
N11 C15 C14 122.1(5) . . ?
N11 C15 C16 113.0(5) . . ?
C14 C15 C16 124.8(5) . . ?
O14 C16 O13 126.0(5) . . ?
O14 C16 C15 118.4(5) . . ?
O13 C16 C15 115.5(4) . . ?
O12 C17 O11 125.2(5) . . ?
O12 C17 C11 121.1(5) . . ?
O11 C17 C11 113.7(4) . . ?
N21 C21 C22 122.8(6) . . ?
N21 C21 C27 113.2(5) . . ?
C22 C21 C27 124.0(6) . . ?
C21 C22 C23 118.1(6) . . ?
C22 C23 C24 119.3(7) . . ?
C23 C24 C25 118.9(7) . . ?
N21 C25 C24 121.3(6) . . ?
N21 C25 C26 113.8(5) . . ?
C24 C25 C26 124.9(6) . . ?
O24 C26 O23 123.7(6) . . ?
O24 C26 C25 121.0(6) . . ?
O23 C26 C25 115.3(5) . . ?
O22 C27 O21 126.9(6) . . ?
O22 C27 C21 119.3(6) . . ?
O21 C27 C21 113.8(5) . . ?
N31 C31 C32 121.8(5) . . ?
N31 C31 C37 114.2(4) . . ?
C32 C31 C37 124.0(5) . . ?
C33 C32 C31 119.2(5) . . ?
C34 C33 C32 119.6(5) . . ?
C33 C34 C35 119.1(5) . . ?
N31 C35 C34 121.1(5) . . ?
N31 C35 C36 114.3(5) . . ?
C34 C35 C36 124.5(5) . . ?
O34 C36 O33 125.0(6) . . ?
O34 C36 C35 119.8(5) . . ?
O33 C36 C35 115.2(5) . . ?
O32 C37 O31 125.8(5) . . ?
O32 C37 C31 119.5(5) . . ?
O31 C37 C31 114.7(4) . . ?
N41 C41 C42 121.7(5) . . ?
N41 C41 C47 113.2(4) . . ?
C42 C41 C47 125.1(5) . . ?
C41 C42 C43 118.0(5) . . ?
C44 C43 C42 120.3(5) . . ?
C43 C44 C45 118.7(5) . . ?
N41 C45 C44 121.2(5) . . ?
N41 C45 C46 113.3(4) . . ?
C44 C45 C46 125.4(5) . . ?
O44 C46 O43 125.2(5) . . ?
O44 C46 C45 118.9(5) . . ?
O43 C46 C45 115.9(4) . . ?
O42 C47 O41 125.6(5) . . ?
O42 C47 C41 119.3(5) . . ?
O41 C47 C41 115.1(5) . . ?
N51 C51 C52 121.7(5) . . ?
N51 C51 C57 112.8(4) . . ?
C52 C51 C57 125.5(5) . . ?
C53 C52 C51 118.7(6) . . ?
C52 C53 C54 120.4(6) . . ?
C55 C54 C53 117.6(6) . . ?
N51 C55 C54 121.8(5) . . ?
N51 C55 C56 113.7(4) . . ?
C54 C55 C56 124.4(5) . . ?
O54 C56 O53 125.6(5) . . ?
O54 C56 C55 120.1(5) . . ?
O53 C56 C55 114.3(5) . . ?
O52 C57 O51 124.3(5) . . ?
O52 C57 C51 119.8(5) . . ?
O51 C57 C51 115.9(5) . . ?
N61 C61 C62 122.1(7) . . ?
N61 C61 C67 113.4(5) . . ?
C62 C61 C67 124.4(6) . . ?
C63 C62 C61 118.8(8) . . ?
C62 C63 C64 120.5(7) . . ?
C65 C64 C63 117.2(8) . . ?
N61 C65 C64 122.3(7) . . ?
N61 C65 C66 113.0(5) . . ?
C64 C65 C66 124.7(7) . . ?
O64 C66 O63 125.2(8) . . ?
O64 C66 C65 119.7(7) . . ?
O63 C66 C65 115.0(6) . . ?
O62 C67 O61 123.6(6) . . ?
O62 C67 C61 121.5(6) . . ?
O61 C67 C61 114.9(5) . . ?
C11 N11 C15 119.5(5) . . ?
C11 N11 Ce1 120.1(3) . . ?
C15 N11 Ce1 120.4(3) . . ?
C21 N21 C25 119.5(5) . . ?
C21 N21 Ce1 120.6(4) . . ?
C25 N21 Ce1 120.0(4) . . ?
C31 N31 C35 119.2(5) . . ?
C31 N31 Ce1 121.5(3) . . ?
C35 N31 Ce1 119.1(3) . . ?
C41 N41 C45 120.1(4) . . ?
C41 N41 Ce2 119.9(3) . . ?
C45 N41 Ce2 120.0(3) . . ?
C51 N51 C55 119.8(4) . . ?
C51 N51 Ce2 120.8(3) . . ?
C55 N51 Ce2 119.3(3) . . ?
C61 N61 C65 119.1(5) . . ?
C61 N61 Ce2 120.6(4) . . ?
C65 N61 Ce2 120.3(4) . . ?
C17 O11 Ce1 129.3(3) . . ?
C16 O13 Ce1 127.3(3) . . ?
C16 O14 Sm 133.8(4) . . ?
C27 O21 Ce1 128.5(4) . . ?
C26 O23 Ce1 126.9(4) . . ?
C37 O31 Ce1 126.4(3) . . ?
C37 O32 Sm 149.6(4) . 2_665 ?
C36 O33 Ce1 127.6(4) . . ?
C47 O41 Ce2 128.1(3) . . ?
C46 O43 Ce2 126.9(3) . . ?
C46 O44 Sm 131.3(4) . . ?
C57 O51 Ce2 126.8(3) . . ?
C56 O53 Ce2 128.0(3) . . ?
C67 O61 Ce2 126.9(4) . . ?
C66 O63 Ce2 127.7(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
Ce1 O11 2.291(4) . y
Ce1 O21 2.338(4) . y
Ce1 O23 2.347(4) . y
Ce1 O13 2.367(4) . y
Ce1 O33 2.367(4) . y
Ce1 O31 2.438(4) . y
Ce1 N11 2.504(4) . y
Ce1 N21 2.506(5) . y
Ce1 N31 2.522(4) . y
Ce2 O53 2.317(4) . y
Ce2 O41 2.337(4) . y
Ce2 O63 2.353(4) . y
Ce2 O61 2.369(4) . y
Ce2 O51 2.371(4) . y
Ce2 O43 2.374(4) . y
Ce2 N51 2.510(4) . y
Ce2 N61 2.514(5) . y
Ce2 N41 2.518(4) . y
Sm O74 2.409(5) . y
Sm O75 2.412(4) . y
Sm O44 2.413(4) . y
Sm O14 2.424(4) . y
Sm O73 2.430(5) . y
Sm O71 2.433(4) . y
Sm O32 2.445(3) 2_665 y
Sm O72 2.472(5) . y
C11 N11 1.326(7) . ?
C11 C12 1.380(8) . ?
C11 C17 1.502(7) . ?
C12 C13 1.364(9) . ?
C13 C14 1.402(9) . ?
C14 C15 1.369(8) . ?
C15 N11 1.335(6) . ?
C15 C16 1.507(8) . ?
C16 O14 1.242(6) . ?
C16 O13 1.255(7) . ?
C17 O12 1.218(6) . ?
C17 O11 1.292(7) . ?
C21 N21 1.324(7) . ?
C21 C22 1.376(9) . ?
C21 C27 1.528(9) . ?
C22 C23 1.376(11) . ?
C23 C24 1.382(11) . ?
C24 C25 1.382(9) . ?
C25 N21 1.332(8) . ?
C25 C26 1.489(9) . ?
C26 O24 1.210(7) . ?
C26 O23 1.288(7) . ?
C27 O22 1.232(7) . ?
C27 O21 1.275(7) . ?
C31 N31 1.331(6) . ?
C31 C32 1.377(7) . ?
C31 C37 1.504(7) . ?
C32 C33 1.366(8) . ?
C33 C34 1.361(9) . ?
C34 C35 1.391(8) . ?
C35 N31 1.340(7) . ?
C35 C36 1.482(8) . ?
C36 O34 1.226(7) . ?
C36 O33 1.267(7) . ?
C37 O32 1.225(6) . ?
C37 O31 1.279(6) . ?
C41 N41 1.335(6) . ?
C41 C42 1.377(7) . ?
C41 C47 1.498(7) . ?
C42 C43 1.390(8) . ?
C43 C44 1.363(8) . ?
C44 C45 1.385(7) . ?
C45 N41 1.337(6) . ?
C45 C46 1.497(7) . ?
C46 O44 1.235(6) . ?
C46 O43 1.264(6) . ?
C47 O42 1.227(7) . ?
C47 O41 1.275(6) . ?
C51 N51 1.330(7) . ?
C51 C52 1.368(7) . ?
C51 C57 1.503(8) . ?
C52 C53 1.365(9) . ?
C53 C54 1.383(9) . ?
C54 C55 1.379(8) . ?
C55 N51 1.333(7) . ?
C55 C56 1.497(8) . ?
C56 O54 1.220(7) . ?
C56 O53 1.286(7) . ?
C57 O52 1.234(7) . ?
C57 O51 1.265(6) . ?
C61 N61 1.337(8) . ?
C61 C62 1.364(8) . ?
C61 C67 1.503(9) . ?
C62 C63 1.337(12) . ?
C63 C64 1.418(13) . ?
C64 C65 1.353(9) . ?
C65 N61 1.340(8) . ?
C65 C66 1.508(10) . ?
C66 O64 1.213(8) . ?
C66 O63 1.277(8) . ?
C67 O62 1.222(7) . ?
C67 O61 1.290(7) . ?
O32 Sm 2.445(3) 2_665 ?
