#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:45:32 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179076 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/38/4303813.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_4303813
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 Nd2 O58, 34(H2 O)'
_chemical_formula_sum            'C84 H126 Ce4 N12 Nd2 O92'
_chemical_formula_weight         3624.91
_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                115.6520(10)
_cell_angle_beta                 113.9320(10)
_cell_angle_gamma                91.8990(10)
_cell_formula_units_Z            1
_cell_length_a                   14.3621(12)
_cell_length_b                   16.2103(13)
_cell_length_c                   17.1486(14)
_cell_measurement_reflns_used    7598
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.03
_cell_measurement_theta_min      2.41
_cell_volume                     3182.2(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      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.989
_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  0.0574
_diffrn_reflns_av_sigmaI/netI    0.0543
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            32944
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.03
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    2.328
_exptl_absorpt_correction_T_max  0.572
_exptl_absorpt_correction_T_min  0.413
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.891
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhombus
_exptl_crystal_F_000             1800
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         5.971
_refine_diff_density_min         -1.636
_refine_diff_density_rms         0.211
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.164
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     874
_refine_ls_number_reflns         12413
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.164
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0596
_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)+(0.0596P)²+33.5138P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1491
_refine_ls_wR_factor_ref         0.1522
_reflns_number_gt                11325
_reflns_number_total             12413
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901066v_si_002_14.cif
_cod_data_source_block           13
_cod_database_code               4303813
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 0.50950(3) 0.37239(3) 0.18648(3) 0.01108(11) Uani 1 1 d . . .
Ce2 Ce 0.15788(3) 0.76850(3) 0.37605(3) 0.01195(11) Uani 1 1 d . . .
Nd Nd 0.37317(3) 0.75130(3) 0.13998(3) 0.01236(11) Uani 1 1 d . . .
C11 C 0.7482(6) 0.5253(5) 0.3529(5) 0.0138(15) Uani 1 1 d . . .
C12 C 0.8502(6) 0.5759(5) 0.3930(6) 0.0169(15) Uani 1 1 d . . .
H12 H 0.8853 0.6237 0.4597 0.020 Uiso 1 1 calc R . .
C13 C 0.9013(6) 0.5575(6) 0.3374(6) 0.0217(17) Uani 1 1 d . . .
H13 H 0.9717 0.5917 0.3649 0.026 Uiso 1 1 calc R . .
C14 C 0.8472(6) 0.4871(6) 0.2386(6) 0.0178(16) Uani 1 1 d . . .
H14 H 0.8804 0.4720 0.1979 0.021 Uiso 1 1 calc R . .
C15 C 0.7441(6) 0.4401(5) 0.2020(5) 0.0153(15) Uani 1 1 d . . .
C16 C 0.6740(6) 0.3682(5) 0.0978(5) 0.0140(15) Uani 1 1 d . . .
C17 C 0.6826(6) 0.5384(5) 0.4049(6) 0.0158(15) Uani 1 1 d . . .
C21 C 0.3671(6) 0.4456(5) 0.0258(5) 0.0132(14) Uani 1 1 d . . .
C22 C 0.2970(6) 0.4444(5) -0.0585(6) 0.0175(16) Uani 1 1 d . . .
H22 H 0.2928 0.5015 -0.0614 0.021 Uiso 1 1 calc R . .
C23 C 0.2328(7) 0.3583(5) -0.1389(6) 0.0199(16) Uani 1 1 d . . .
H23 H 0.1843 0.3556 -0.1980 0.024 Uiso 1 1 calc R . .
C24 C 0.2396(6) 0.2758(5) -0.1326(6) 0.0192(16) Uani 1 1 d . . .
H24 H 0.1974 0.2158 -0.1872 0.023 Uiso 1 1 calc R . .
C25 C 0.3105(6) 0.2841(5) -0.0434(5) 0.0154(15) Uani 1 1 d . . .
C26 C 0.3222(6) 0.2016(6) -0.0265(6) 0.0194(16) Uani 1 1 d . . .
C27 C 0.4444(6) 0.5337(5) 0.1157(5) 0.0132(14) Uani 1 1 d . . .
C31 C 0.3805(6) 0.3007(6) 0.2810(6) 0.0187(16) Uani 1 1 d . . .
C32 C 0.3509(7) 0.2553(6) 0.3233(6) 0.0257(18) Uani 1 1 d . . .
H32 H 0.2924 0.2650 0.3359 0.031 Uiso 1 1 calc R . .
C33 C 0.4100(7) 0.1947(6) 0.3469(6) 0.0264(19) Uani 1 1 d . . .
H33 H 0.3916 0.1620 0.3751 0.032 Uiso 1 1 calc R . .
C34 C 0.4952(7) 0.1831(6) 0.3288(6) 0.0249(18) Uani 1 1 d . . .
H34 H 0.5363 0.1425 0.3443 0.030 Uiso 1 1 calc R . .
C35 C 0.5196(6) 0.2319(5) 0.2875(5) 0.0174(16) Uani 1 1 d . . .
C36 C 0.6088(6) 0.2248(5) 0.2617(6) 0.0189(16) Uani 1 1 d . . .
C37 C 0.3211(6) 0.3631(6) 0.2474(6) 0.0209(17) Uani 1 1 d . . .
C41 C 0.3031(6) 0.6373(5) 0.4596(5) 0.0156(15) Uani 1 1 d . . .
C42 C 0.3791(6) 0.5882(6) 0.4800(6) 0.0183(16) Uani 1 1 d . . .
H42 H 0.3793 0.5545 0.5137 0.022 Uiso 1 1 calc R . .
C43 C 0.4547(6) 0.5903(6) 0.4494(6) 0.0206(17) Uani 1 1 d . . .
H43 H 0.5085 0.5583 0.4628 0.025 Uiso 1 1 calc R . .
C44 C 0.4517(6) 0.6389(5) 0.3996(5) 0.0161(15) Uani 1 1 d . . .
H44 H 0.5033 0.6411 0.3787 0.019 Uiso 1 1 calc R . .
C45 C 0.3728(6) 0.6838(5) 0.3808(5) 0.0141(15) Uani 1 1 d . . .
C46 C 0.3524(6) 0.7333(5) 0.3206(5) 0.0137(15) Uani 1 1 d . . .
C47 C 0.2186(6) 0.6443(5) 0.4910(5) 0.0159(15) Uani 1 1 d . . .
C51 C 0.0267(6) 0.8773(5) 0.4998(5) 0.0154(15) Uani 1 1 d . . .
C52 C 0.0032(6) 0.9393(6) 0.5721(6) 0.0199(16) Uani 1 1 d . . .
H52 H -0.0673 0.9356 0.5618 0.024 Uiso 1 1 calc R . .
C53 C 0.0869(7) 1.0065(6) 0.6597(6) 0.0242(18) Uani 1 1 d . . .
H53 H 0.0745 1.0494 0.7113 0.029 Uiso 1 1 calc R . .
C54 C 0.1883(6) 1.0111(6) 0.6718(6) 0.0201(17) Uani 1 1 d . . .
H54 H 0.2460 1.0572 0.7315 0.024 Uiso 1 1 calc R . .
C55 C 0.2049(6) 0.9481(5) 0.5965(5) 0.0146(15) Uani 1 1 d . . .
C56 C 0.3100(6) 0.9447(5) 0.5981(5) 0.0165(15) Uani 1 1 d . . .
C57 C -0.0550(6) 0.7997(5) 0.4008(6) 0.0170(16) Uani 1 1 d . . .
C61 C 0.0030(6) 0.6643(6) 0.1312(5) 0.0192(16) Uani 1 1 d . . .
C62 C -0.0554(6) 0.6523(7) 0.0381(6) 0.0260(19) Uani 1 1 d . . .
H62 H -0.0934 0.5911 -0.0163 0.031 Uiso 1 1 calc R . .
C63 C -0.0574(8) 0.7305(8) 0.0262(7) 0.034(2) Uani 1 1 d . . .
H63 H -0.0954 0.7235 -0.0373 0.040 Uiso 1 1 calc R . .
C64 C -0.0042(7) 0.8193(7) 0.1059(7) 0.031(2) Uani 1 1 d . . .
H64 H -0.0063 0.8742 0.0987 0.038 Uiso 1 1 calc R . .
C65 C 0.0525(6) 0.8261(6) 0.1973(6) 0.0210(17) Uani 1 1 d . . .
C66 C 0.1150(7) 0.9165(6) 0.2907(7) 0.0234(18) Uani 1 1 d . . .
C67 C 0.0119(6) 0.5850(6) 0.1549(6) 0.0207(17) Uani 1 1 d . . .
N11 N 0.6961(5) 0.4598(4) 0.2586(4) 0.0127(12) Uani 1 1 d . . .
N21 N 0.3733(5) 0.3669(4) 0.0324(4) 0.0132(12) Uani 1 1 d . . .
N31 N 0.4629(5) 0.2889(5) 0.2643(5) 0.0171(13) Uani 1 1 d . . .
N41 N 0.3003(5) 0.6822(4) 0.4106(4) 0.0115(12) Uani 1 1 d . . .
N51 N 0.1242(5) 0.8819(4) 0.5123(4) 0.0144(13) Uani 1 1 d . . .
N61 N 0.0550(5) 0.7495(5) 0.2077(5) 0.0164(13) Uani 1 1 d . . .
O11 O 0.5901(4) 0.4804(4) 0.3504(4) 0.0152(11) Uani 1 1 d . . .
O12 O 0.7176(5) 0.5967(4) 0.4912(4) 0.0234(13) Uani 1 1 d . . .
O13 O 0.5787(4) 0.3379(4) 0.0762(4) 0.0153(11) Uani 1 1 d . . .
O14 O 0.7101(4) 0.3438(4) 0.0388(4) 0.0158(11) Uani 1 1 d . . .
O21 O 0.5084(4) 0.5219(4) 0.1860(4) 0.0145(11) Uani 1 1 d . . .
O22 O 0.4439(4) 0.6105(3) 0.1163(4) 0.0141(10) Uani 1 1 d . . .
O23 O 0.3946(4) 0.2223(4) 0.0602(4) 0.0159(11) Uani 1 1 d . . .
O24 O 0.2635(5) 0.1230(4) -0.0916(4) 0.0299(15) Uani 1 1 d . . .
O31 O 0.3597(4) 0.3996(4) 0.2102(4) 0.0164(11) Uani 1 1 d . . .
O32 O 0.2420(5) 0.3764(5) 0.2568(5) 0.0343(16) Uani 1 1 d . . .
O33 O 0.6138(4) 0.2720(4) 0.2188(4) 0.0169(11) Uani 1 1 d . . .
O34 O 0.6700(4) 0.1765(4) 0.2818(4) 0.0221(12) Uani 1 1 d . . .
O41 O 0.1529(4) 0.6888(4) 0.4619(4) 0.0163(11) Uani 1 1 d . . .
O42 O 0.2185(4) 0.6081(4) 0.5417(4) 0.0204(12) Uani 1 1 d . . .
O43 O 0.2786(4) 0.7727(4) 0.3147(4) 0.0159(11) Uani 1 1 d . . .
O44 O 0.4100(4) 0.7307(4) 0.2815(4) 0.0185(11) Uani 1 1 d . . .
O51 O -0.0164(4) 0.7523(4) 0.3437(4) 0.0166(11) Uani 1 1 d . . .
O52 O -0.1478(4) 0.7852(4) 0.3819(4) 0.0263(13) Uani 1 1 d . . .
O53 O 0.3085(4) 0.8781(4) 0.5207(4) 0.0170(11) Uani 1 1 d . . .
O54 O 0.3896(4) 1.0046(4) 0.6706(4) 0.0198(12) Uani 1 1 d . . .
O61 O 0.0815(4) 0.6097(4) 0.2436(4) 0.0175(11) Uani 1 1 d . . .
O62 O -0.0417(5) 0.5043(4) 0.0948(4) 0.0260(13) Uani 1 1 d . . .
O63 O 0.1560(4) 0.9073(4) 0.3679(4) 0.0196(12) Uani 1 1 d . . .
O64 O 0.1230(6) 0.9930(4) 0.2919(5) 0.0320(15) Uani 1 1 d . . .
O71 O 0.5655(4) 0.8043(4) 0.2255(4) 0.0219(12) Uani 1 1 d . . .
H71A H 0.5922 0.8701 0.2619 0.033 Uiso 1 1 d R . .
H71B H 0.6189 0.7845 0.2406 0.033 Uiso 1 1 d R . .
O72 O 0.4212(5) 0.8537(4) 0.0845(4) 0.0237(13) Uani 1 1 d . . .
H72A H 0.3779 0.8449 0.0332 0.036 Uiso 1 1 d R . .
H72B H 0.4599 0.8971 0.0981 0.036 Uiso 1 1 d R . .
O73 O 0.4057(5) 0.9136(4) 0.2709(4) 0.0224(12) Uani 1 1 d . . .
H73A H 0.3953 0.9348 0.3240 0.034 Uiso 1 1 d R . .
H73B H 0.4652 0.9591 0.2996 0.034 Uiso 1 1 d R . .
O74 O 0.2219(4) 0.6269(4) 0.0866(4) 0.0182(11) Uani 1 1 d . . .
H74A H 0.1735 0.5994 0.0321 0.027 Uiso 1 1 d R . .
H74B H 0.2370 0.5902 0.1100 0.027 Uiso 1 1 d R . .
O75 O 0.2195(5) 0.8104(4) 0.0843(5) 0.0258(13) Uani 1 1 d . . .
H75A H 0.2400 0.8648 0.1093 0.039 Uiso 1 1 d R . .
H75B H 0.1783 0.7779 0.0321 0.039 Uiso 1 1 d R . .
O81 O 0.3212(8) 0.1527(9) 0.4835(6) 0.109(5) Uani 1 1 d . . .
H81A H 0.3309 0.1917 0.5407 0.164 Uiso 1 1 d R . .
H81B H 0.2792 0.1876 0.4597 0.164 Uiso 1 1 d R . .
O82 O 0.1354(7) 0.0894(6) 0.2017(6) 0.052(2) Uani 1 1 d . . .
H82A H 0.1099 0.1219 0.2499 0.079 Uiso 1 1 d R . .
H82B H 0.1199 0.0449 0.2204 0.079 Uiso 1 1 d R . .
O83 O 0.3872(6) 0.0446(5) 0.0528(6) 0.053(2) Uani 1 1 d . . .
H83A H 0.4004 0.0988 0.0590 0.080 Uiso 1 1 d R . .
H83B H 0.3602 0.0471 0.0891 0.080 Uiso 1 1 d R . .
O84 O 0.0575(5) 0.4321(6) 0.4001(6) 0.048(2) Uani 1 1 d . . .
H84A H 0.1100 0.4565 0.4503 0.073 Uiso 1 1 d R . .
H84B H 0.0568 0.4248 0.3503 0.073 Uiso 1 1 d R . .
O85 O 0.0669(6) 0.4324(6) 0.2461(6) 0.048(2) Uani 1 1 d . . .
H85A H 0.1098 0.4130 0.2289 0.073 Uiso 1 1 d R . .
H85B H 0.0548 0.4795 0.2401 0.073 Uiso 1 1 d R . .
O86 O 0.1227(5) 0.6693(5) 0.6526(5) 0.0381(16) Uani 1 1 d . . .
H86A H 0.0700 0.6184 0.6239 0.057 Uiso 1 1 d R . .
H86B H 0.1500 0.6446 0.6163 0.057 Uiso 1 1 d R . .
O87 O 0.2780(5) 0.8116(4) 0.8946(4) 0.0274(13) Uani 1 1 d . . .
H87A H 0.2450 0.8360 0.8688 0.041 Uiso 1 1 d R . .
H87B H 0.2839 0.7707 0.8502 0.041 Uiso 1 1 d R . .
O88 O 0.0653(6) 0.8115(6) 0.6723(7) 0.062(3) Uani 1 1 d . . .
H88A H 0.1187 0.7972 0.6678 0.094 Uiso 1 1 d R . .
H88B H 0.0991 0.8541 0.7319 0.094 Uiso 1 1 d R . .
O89 O 0.1711(6) 0.9427(5) 0.8555(6) 0.048(2) Uani 1 1 d . . .
H89A H 0.1403 0.9499 0.8895 0.072 Uiso 1 1 d R . .
H89B H 0.2066 0.9896 0.8695 0.072 Uiso 1 1 d R . .
O90 O 0.0374(12) 0.9023(9) 0.9338(11) 0.185(10) Uani 1 1 d . . .
H90A H -0.0126 0.9046 0.8985 0.277 Uiso 1 1 d R . .
H90B H 0.0478 0.8553 0.9196 0.277 Uiso 1 1 d R . .
O91 O 0.0900(5) 0.7374(5) 0.8875(5) 0.0422(17) Uani 1 1 d . . .
H91A H 0.0492 0.6902 0.8305 0.063 Uiso 1 1 d R . .
H91B H 0.1348 0.7497 0.8801 0.063 Uiso 1 1 d R . .
O92 O 0.2337(4) 0.5209(4) 0.1736(4) 0.0196(12) Uani 1 1 d . . .
H92A H 0.2032 0.5400 0.1998 0.029 Uiso 1 1 d R . .
H92B H 0.2697 0.4698 0.1697 0.029 Uiso 1 1 d R . .
O93 O 0.8615(6) 0.7747(5) 0.6203(6) 0.051(2) Uani 1 1 d . . .
H93A H 0.8397 0.7202 0.5892 0.077 Uiso 1 1 d R . .
H93B H 0.9303 0.7752 0.6424 0.077 Uiso 1 1 d R . .
O94 O 0.6492(4) 0.7109(4) 0.3252(4) 0.0245(13) Uani 1 1 d . . .
H94A H 0.7126 0.7344 0.3429 0.037 Uiso 1 1 d R . .
H94B H 0.6225 0.6500 0.2896 0.037 Uiso 1 1 d R . .
O95 O 0.2356(7) 0.9879(6) 0.0972(6) 0.056(2) Uani 1 1 d . . .
H95A H 0.2017 0.9850 0.0500 0.085 Uiso 1 1 d R . .
H95B H 0.1802 0.9899 0.1104 0.085 Uiso 1 1 d R . .
O96 O 0.5759(5) 0.9936(4) 0.1251(4) 0.0298(14) Uani 1 1 d . . .
H96A H 0.5807 1.0400 0.1217 0.045 Uiso 1 1 d R . .
H96B H 0.5607 0.9599 0.0617 0.045 Uiso 1 1 d R . .
O97 O 0.3964(10) 0.9933(6) 0.4452(7) 0.102(5) Uani 1 1 d . . .
H97A H 0.3294 0.9600 0.4295 0.154 Uiso 1 1 d R . .
H97B H 0.3737 1.0350 0.4580 0.154 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
O11 Ce1 O33 89.90(19) . . y
O11 Ce1 O13 127.87(18) . . y
O33 Ce1 O13 77.80(18) . . y
O11 Ce1 O23 147.16(18) . . y
O33 Ce1 O23 78.92(18) . . y
O13 Ce1 O23 80.11(18) . . y
O11 Ce1 O31 79.94(18) . . y
O33 Ce1 O31 128.37(18) . . y
O13 Ce1 O31 145.09(17) . . y
O23 Ce1 O31 83.12(18) . . y
O11 Ce1 O21 77.71(18) . . y
O33 Ce1 O21 145.38(17) . . y
O13 Ce1 O21 84.58(18) . . y
O23 Ce1 O21 127.22(17) . . y
O31 Ce1 O21 81.57(18) . . y
O11 Ce1 N11 63.64(18) . . y
O33 Ce1 N11 73.64(19) . . y
O13 Ce1 N11 64.27(19) . . y
O23 Ce1 N11 138.55(19) . . y
O31 Ce1 N11 138.33(19) . . y
O21 Ce1 N11 71.88(18) . . y
O11 Ce1 N31 75.2(2) . . y
O33 Ce1 N31 63.96(19) . . y
O13 Ce1 N31 135.9(2) . . y
O23 Ce1 N31 72.1(2) . . y
O31 Ce1 N31 64.49(19) . . y
O21 Ce1 N31 139.5(2) . . y
N11 Ce1 N31 119.8(2) . . y
O11 Ce1 N21 135.55(19) . . y
O33 Ce1 N21 134.45(19) . . y
O13 Ce1 N21 71.16(18) . . y
O23 Ce1 N21 63.76(18) . . y
O31 Ce1 N21 73.98(18) . . y
O21 Ce1 N21 63.48(18) . . y
N11 Ce1 N21 118.42(19) . . y
N31 Ce1 N21 121.8(2) . . y
O51 Ce2 O63 88.75(19) . . y
O51 Ce2 O53 128.24(18) . . y
O63 Ce2 O53 76.53(19) . . y
O51 Ce2 O41 80.16(18) . . y
O63 Ce2 O41 147.50(19) . . y
O53 Ce2 O41 86.54(18) . . y
O51 Ce2 O43 145.59(18) . . y
O63 Ce2 O43 76.99(19) . . y
O53 Ce2 O43 79.04(18) . . y
O41 Ce2 O43 127.13(18) . . y
O51 Ce2 O61 79.28(18) . . y
O63 Ce2 O61 127.84(19) . . y
O53 Ce2 O61 146.85(18) . . y
O41 Ce2 O61 80.15(18) . . y
O43 Ce2 O61 85.06(18) . . y
O51 Ce2 N51 64.00(19) . . y
O63 Ce2 N51 73.09(19) . . y
O53 Ce2 N51 64.24(19) . . y
O41 Ce2 N51 74.59(19) . . y
O43 Ce2 N51 136.77(19) . . y
O61 Ce2 N51 138.12(19) . . y
O51 Ce2 N61 73.29(19) . . y
O63 Ce2 N61 64.2(2) . . y
O53 Ce2 N61 135.3(2) . . y
O41 Ce2 N61 138.1(2) . . y
O43 Ce2 N61 72.31(19) . . y
O61 Ce2 N61 63.71(19) . . y
N51 Ce2 N61 119.0(2) . . y
O51 Ce2 N41 138.49(19) . . y
O63 Ce2 N41 132.74(19) . . y
O53 Ce2 N41 71.89(18) . . y
O41 Ce2 N41 63.85(18) . . y
O43 Ce2 N41 63.30(18) . . y
O61 Ce2 N41 74.99(18) . . y
N51 Ce2 N41 120.16(19) . . y
N61 Ce2 N41 120.79(19) . . y
O75 Nd O44 116.14(19) . . y
O75 Nd O72 74.6(2) . . y
O44 Nd O72 144.95(19) . . y
O75 Nd O71 140.09(19) . . y
O44 Nd O71 80.11(18) . . y
O72 Nd O71 73.25(19) . . y
O75 Nd O14 76.02(19) . 2_665 y
O44 Nd O14 139.24(18) . 2_665 y
O72 Nd O14 74.50(18) . 2_665 y
O71 Nd O14 116.55(18) . 2_665 y
O75 Nd O22 146.10(19) . . y
O44 Nd O22 72.71(18) . . y
O72 Nd O22 118.16(18) . . y
O71 Nd O22 71.86(18) . . y
O14 Nd O22 77.81(17) 2_665 . y
O75 Nd O74 75.15(19) . . y
O44 Nd O74 74.29(17) . . y
O72 Nd O74 139.08(18) . . y
O71 Nd O74 143.93(18) . . y
O14 Nd O74 71.89(17) 2_665 . y
O22 Nd O74 76.48(17) . . y
O75 Nd O73 71.9(2) . . y
O44 Nd O73 76.65(19) . . y
O72 Nd O73 75.75(19) . . y
O71 Nd O73 77.70(19) . . y
O14 Nd O73 140.82(18) 2_665 . y
O22 Nd O73 139.71(18) . . y
O74 Nd O73 119.29(18) . . y
N11 C11 C12 120.9(7) . . ?
N11 C11 C17 112.9(6) . . ?
C12 C11 C17 126.1(7) . . ?
C13 C12 C11 120.5(7) . . ?
C12 C13 C14 118.6(7) . . ?
C15 C14 C13 118.3(7) . . ?
N11 C15 C14 121.7(7) . . ?
N11 C15 C16 113.4(6) . . ?
C14 C15 C16 124.8(7) . . ?
O14 C16 O13 125.0(7) . . ?
O14 C16 C15 119.1(7) . . ?
O13 C16 C15 115.9(6) . . ?
O12 C17 O11 125.2(7) . . ?
O12 C17 C11 121.4(7) . . ?
O11 C17 C11 113.3(6) . . ?
N21 C21 C22 121.9(7) . . ?
N21 C21 C27 114.6(6) . . ?
C22 C21 C27 123.4(7) . . ?
C21 C22 C23 118.6(7) . . ?
C22 C23 C24 119.7(7) . . ?
C23 C24 C25 117.8(7) . . ?
N21 C25 C24 121.8(7) . . ?
N21 C25 C26 115.4(7) . . ?
C24 C25 C26 122.8(7) . . ?
O24 C26 O23 126.3(7) . . ?
O24 C26 C25 119.4(7) . . ?
O23 C26 C25 114.3(7) . . ?
O22 C27 O21 125.3(7) . . ?
O22 C27 C21 119.1(6) . . ?
O21 C27 C21 115.6(6) . . ?
N31 C31 C32 121.7(7) . . ?
N31 C31 C37 114.6(7) . . ?
C32 C31 C37 123.6(7) . . ?
C31 C32 C33 118.1(8) . . ?
C34 C33 C32 119.4(8) . . ?
C33 C34 C35 118.6(8) . . ?
N31 C35 C34 122.0(8) . . ?
N31 C35 C36 113.4(7) . . ?
C34 C35 C36 124.6(7) . . ?
O34 C36 O33 125.2(8) . . ?
O34 C36 C35 120.4(7) . . ?
O33 C36 C35 114.4(7) . . ?
O32 C37 O31 124.8(8) . . ?
O32 C37 C31 119.9(7) . . ?
O31 C37 C31 115.3(7) . . ?
N41 C41 C42 121.8(7) . . ?
N41 C41 C47 114.6(7) . . ?
C42 C41 C47 123.6(7) . . ?
C43 C42 C41 117.5(7) . . ?
C44 C43 C42 120.0(7) . . ?
C45 C44 C43 118.7(7) . . ?
N41 C45 C44 121.4(7) . . ?
N41 C45 C46 112.7(6) . . ?
C44 C45 C46 125.8(7) . . ?
O43 C46 O44 126.4(7) . . ?
O43 C46 C45 116.1(6) . . ?
O44 C46 C45 117.5(7) . . ?
O42 C47 O41 126.2(7) . . ?
O42 C47 C41 118.9(7) . . ?
O41 C47 C41 114.9(7) . . ?
N51 C51 C52 122.3(7) . . ?
N51 C51 C57 113.7(6) . . ?
C52 C51 C57 124.0(7) . . ?
C53 C52 C51 117.3(7) . . ?
C54 C53 C52 119.9(7) . . ?
C55 C54 C53 119.3(7) . . ?
N51 C55 C54 120.9(7) . . ?
N51 C55 C56 113.5(6) . . ?
C54 C55 C56 125.6(7) . . ?
O54 C56 O53 125.2(7) . . ?
O54 C56 C55 119.1(7) . . ?
O53 C56 C55 115.6(6) . . ?
O52 C57 O51 126.1(7) . . ?
O52 C57 C51 120.0(7) . . ?
O51 C57 C51 113.9(7) . . ?
N61 C61 C62 121.2(8) . . ?
N61 C61 C67 114.5(7) . . ?
C62 C61 C67 124.3(8) . . ?
C63 C62 C61 118.7(8) . . ?
C62 C63 C64 120.2(8) . . ?
C63 C64 C65 118.1(8) . . ?
N61 C65 C64 121.1(8) . . ?
N61 C65 C66 114.0(7) . . ?
C64 C65 C66 124.9(8) . . ?
O64 C66 O63 124.0(8) . . ?
O64 C66 C65 121.3(8) . . ?
O63 C66 C65 114.7(7) . . ?
O62 C67 O61 123.5(8) . . ?
O62 C67 C61 122.1(7) . . ?
O61 C67 C61 114.3(7) . . ?
C11 N11 C15 120.0(6) . . ?
C11 N11 Ce1 120.3(5) . . ?
C15 N11 Ce1 119.7(5) . . ?
C25 N21 C21 120.2(6) . . ?
C25 N21 Ce1 119.3(5) . . ?
C21 N21 Ce1 120.5(5) . . ?
C31 N31 C35 120.2(7) . . ?
C31 N31 Ce1 119.5(5) . . ?
C35 N31 Ce1 120.3(5) . . ?
C41 N41 C45 120.6(7) . . ?
C41 N41 Ce2 119.3(5) . . ?
C45 N41 Ce2 120.0(5) . . ?
C51 N51 C55 120.3(6) . . ?
C51 N51 Ce2 119.8(5) . . ?
C55 N51 Ce2 119.9(5) . . ?
C61 N61 C65 120.7(7) . . ?
C61 N61 Ce2 120.2(5) . . ?
C65 N61 Ce2 119.0(5) . . ?
C17 O11 Ce1 129.6(5) . . ?
C16 O13 Ce1 126.4(5) . . ?
C16 O14 Nd 132.5(5) . 2_665 ?
C27 O21 Ce1 125.7(4) . . ?
C27 O22 Nd 150.7(5) . . ?
C26 O23 Ce1 127.1(5) . . ?
C37 O31 Ce1 126.0(5) . . ?
C36 O33 Ce1 127.9(5) . . ?
C47 O41 Ce2 127.2(5) . . ?
C46 O43 Ce2 127.6(5) . . ?
C46 O44 Nd 128.3(5) . . ?
C57 O51 Ce2 128.6(5) . . ?
C56 O53 Ce2 126.6(5) . . ?
C67 O61 Ce2 125.4(5) . . ?
C66 O63 Ce2 127.8(5) . . ?
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 2.296(5) . y
Ce1 O33 2.338(5) . y
Ce1 O13 2.351(5) . y
Ce1 O23 2.367(5) . y
Ce1 O31 2.368(5) . y
Ce1 O21 2.428(5) . y
Ce1 N11 2.502(6) . y
Ce1 N31 2.508(6) . y
Ce1 N21 2.532(6) . y
Ce2 O51 2.312(5) . y
Ce2 O63 2.314(5) . y
Ce2 O53 2.359(5) . y
Ce2 O41 2.360(5) . y
Ce2 O43 2.377(5) . y
Ce2 O61 2.392(5) . y
Ce2 N51 2.516(6) . y
Ce2 N61 2.520(6) . y
Ce2 N41 2.533(6) . y
Nd O75 2.434(6) . y
Nd O44 2.439(5) . y
Nd O72 2.442(5) . y
Nd O71 2.446(6) . y
Nd O14 2.454(5) 2_665 y
Nd O22 2.468(5) . y
Nd O74 2.474(5) . y
Nd O73 2.477(5) . y
C11 N11 1.335(10) . ?
C11 C12 1.381(10) . ?
C11 C17 1.503(10) . ?
C12 C13 1.368(11) . ?
C13 C14 1.406(12) . ?
C14 C15 1.387(10) . ?
C15 N11 1.344(9) . ?
C15 C16 1.491(10) . ?
C16 O14 1.240(9) . ?
C16 O13 1.280(9) . ?
C17 O12 1.220(9) . ?
C17 O11 1.294(9) . ?
C21 N21 1.331(9) . ?
C21 C22 1.377(11) . ?
C21 C27 1.499(10) . ?
C22 C23 1.384(11) . ?
C23 C24 1.391(11) . ?
C24 C25 1.394(11) . ?
C25 N21 1.327(9) . ?
C25 C26 1.487(11) . ?
C26 O24 1.231(10) . ?
C26 O23 1.302(10) . ?
C27 O22 1.241(9) . ?
C27 O21 1.284(9) . ?
C31 N31 1.328(10) . ?
C31 C32 1.394(11) . ?
C31 C37 1.499(11) . ?
C32 C33 1.402(12) . ?
C33 C34 1.379(12) . ?
C34 C35 1.385(11) . ?
C35 N31 1.334(10) . ?
C35 C36 1.508(11) . ?
C36 O34 1.241(10) . ?
C36 O33 1.288(10) . ?
C37 O32 1.223(10) . ?
C37 O31 1.288(10) . ?
C41 N41 1.319(10) . ?
C41 C42 1.392(11) . ?
C41 C47 1.503(10) . ?
C42 C43 1.390(11) . ?
C43 C44 1.381(11) . ?
C44 C45 1.371(11) . ?
C45 N41 1.338(9) . ?
C45 C46 1.510(10) . ?
C46 O43 1.247(9) . ?
C46 O44 1.252(9) . ?
C47 O42 1.242(9) . ?
C47 O41 1.278(9) . ?
C51 N51 1.323(10) . ?
C51 C52 1.394(11) . ?
C51 C57 1.509(10) . ?
C52 C53 1.385(11) . ?
C53 C54 1.379(11) . ?
C54 C55 1.376(11) . ?
C55 N51 1.340(9) . ?
C55 C56 1.503(11) . ?
C56 O54 1.234(9) . ?
C56 O53 1.288(9) . ?
C57 O52 1.224(10) . ?
C57 O51 1.294(9) . ?
C61 N61 1.325(10) . ?
C61 C62 1.387(11) . ?
C61 C67 1.502(12) . ?
C62 C63 1.367(13) . ?
C63 C64 1.379(14) . ?
C64 C65 1.393(12) . ?
C65 N61 1.329(10) . ?
C65 C66 1.494(12) . ?
C66 O64 1.232(10) . ?
C66 O63 1.291(10) . ?
C67 O62 1.220(10) . ?
C67 O61 1.298(9) . ?
O14 Nd 2.454(5) 2_665 ?
