#------------------------------------------------------------------------------
#$Date: 2025-08-20 21:19:29 +0200 (Wed 20 de Aug de 2025) $
#$Revision: 301836 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/38/4303810.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_4303810
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 Ce8 N14 O78, 24(H2 O)'
_chemical_formula_sum            'C98 H134 Ce8 N14 O102'
_chemical_formula_weight         4261.15
_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                106.6910(10)
_cell_angle_beta                 100.6060(10)
_cell_angle_gamma                100.6680(10)
_cell_formula_units_Z            1
_cell_length_a                   14.8319(9)
_cell_length_b                   15.1352(9)
_cell_length_c                   17.4938(10)
_cell_measurement_reflns_used    7743
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.21
_cell_volume                     3577.3(4)
_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, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.993
_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  0.0239
_diffrn_reflns_av_sigmaI/netI    0.0283
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            35618
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.26
_exptl_absorpt_coefficient_mu    2.617
_exptl_absorpt_correction_T_max  0.811
_exptl_absorpt_correction_T_min  0.613
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            ' pale orange'
_exptl_crystal_density_diffrn    1.978
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             2100
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         5.787
_refine_diff_density_min         -2.527
_refine_diff_density_rms         0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     995
_refine_ls_number_reflns         13208
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0461
_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)+(0.0400P)²+47.5031P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1163
_refine_ls_wR_factor_ref         0.1176
_reflns_number_gt                12443
_reflns_number_total             13208
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901066v_si_002_11.cif
_cod_data_source_block           10
_cod_database_code               4303810
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 0.22765(2) 0.79979(2) 0.54193(2) 0.01145(9) Uani 1 1 d . . .
Ce2 Ce 0.26044(2) 0.78125(2) 0.05780(2) 0.01292(9) Uani 1 1 d . . .
Ce3 Ce 0.49349(2) 0.62473(2) 0.31704(2) 0.01217(9) Uani 1 1 d . . .
Ce4 Ce -0.17376(3) 0.79402(3) -0.05528(2) 0.01697(10) Uani 1 1 d . . .
C11 C 0.0036(5) 0.8264(4) 0.5170(4) 0.0161(13) Uani 1 1 d . . .
C12 C -0.0828(5) 0.8409(5) 0.4835(4) 0.0236(15) Uani 1 1 d . . .
H12 H -0.1374 0.8237 0.5023 0.028 Uiso 1 1 calc R . .
C13 C -0.0865(5) 0.8814(6) 0.4216(5) 0.0267(16) Uani 1 1 d . . .
H13 H -0.1443 0.8925 0.3975 0.032 Uiso 1 1 calc R . .
C14 C -0.0060(5) 0.9058(5) 0.3947(4) 0.0225(15) Uani 1 1 d . . .
H14 H -0.0076 0.9341 0.3527 0.027 Uiso 1 1 calc R . .
C15 C 0.0772(5) 0.8877(5) 0.4311(4) 0.0169(13) Uani 1 1 d . . .
C16 C 0.1698(5) 0.9079(4) 0.4076(4) 0.0161(13) Uani 1 1 d . . .
C17 C 0.0191(5) 0.7836(4) 0.5850(4) 0.0160(13) Uani 1 1 d . . .
C21 C 0.2553(5) 0.6249(5) 0.6239(4) 0.0159(13) Uani 1 1 d . . .
C22 C 0.2422(5) 0.5369(5) 0.6359(4) 0.0181(13) Uani 1 1 d . . .
H22 H 0.2757 0.5305 0.6850 0.022 Uiso 1 1 calc R . .
C23 C 0.1790(5) 0.4585(5) 0.5742(4) 0.0207(14) Uani 1 1 d . . .
H23 H 0.1678 0.3976 0.5809 0.025 Uiso 1 1 calc R . .
C24 C 0.1324(5) 0.4702(5) 0.5028(4) 0.0205(14) Uani 1 1 d . . .
H24 H 0.0892 0.4174 0.4598 0.025 Uiso 1 1 calc R . .
C25 C 0.1497(4) 0.5597(5) 0.4951(4) 0.0160(13) Uani 1 1 d . . .
C26 C 0.1042(5) 0.5842(5) 0.4228(4) 0.0181(13) Uani 1 1 d . . .
C27 C 0.3176(4) 0.7176(5) 0.6859(4) 0.0152(13) Uani 1 1 d . . .
C31 C 0.4063(5) 1.0022(4) 0.6314(4) 0.0148(13) Uani 1 1 d . . .
C32 C 0.4961(5) 1.0656(4) 0.6563(4) 0.0177(13) Uani 1 1 d . . .
H32 H 0.5076 1.1275 0.6951 0.021 Uiso 1 1 calc R . .
C33 C 0.5674(5) 1.0364(5) 0.6234(4) 0.0188(14) Uani 1 1 d . . .
H33 H 0.6294 1.0775 0.6403 0.023 Uiso 1 1 calc R . .
C34 C 0.5478(5) 0.9460(5) 0.5653(4) 0.0185(13) Uani 1 1 d . . .
H34 H 0.5955 0.9249 0.5409 0.022 Uiso 1 1 calc R . .
C35 C 0.4571(4) 0.8878(4) 0.5438(4) 0.0140(12) Uani 1 1 d . . .
C36 C 0.4252(4) 0.7891(4) 0.4799(4) 0.0136(12) Uani 1 1 d . . .
C37 C 0.3217(5) 1.0248(4) 0.6616(4) 0.0152(13) Uani 1 1 d . . .
C41 C 0.4921(5) 0.8875(5) 0.0959(4) 0.0192(14) Uani 1 1 d . . .
C42 C 0.5790(5) 0.9548(5) 0.1265(5) 0.0248(15) Uani 1 1 d . . .
H42 H 0.6345 0.9400 0.1121 0.030 Uiso 1 1 calc R . .
C43 C 0.5819(5) 1.0445(5) 0.1787(4) 0.0264(16) Uani 1 1 d . . .
H43 H 0.6396 1.0930 0.1997 0.032 Uiso 1 1 calc R . .
C44 C 0.5000(5) 1.0626(5) 0.2001(4) 0.0218(14) Uani 1 1 d . . .
H44 H 0.5005 1.1239 0.2349 0.026 Uiso 1 1 calc R . .
C45 C 0.4180(5) 0.9903(5) 0.1701(4) 0.0172(13) Uani 1 1 d . . .
C46 C 0.3238(5) 0.9984(5) 0.1898(4) 0.0175(13) Uani 1 1 d . . .
C47 C 0.4753(5) 0.7903(5) 0.0325(4) 0.0223(15) Uani 1 1 d . . .
C51 C 0.1883(4) 0.7837(5) -0.1362(4) 0.0161(13) Uani 1 1 d . . .
C52 C 0.1449(5) 0.7546(5) -0.2187(4) 0.0174(13) Uani 1 1 d . . .
H52 H 0.1408 0.7996 -0.2468 0.021 Uiso 1 1 calc R . .
C53 C 0.1070(5) 0.6576(5) -0.2602(4) 0.0188(13) Uani 1 1 d . . .
H53 H 0.0742 0.6353 -0.3169 0.023 Uiso 1 1 calc R . .
C54 C 0.1175(5) 0.5933(5) -0.2184(4) 0.0199(14) Uani 1 1 d . . .
H54 H 0.0928 0.5266 -0.2459 0.024 Uiso 1 1 calc R . .
C55 C 0.1651(4) 0.6290(4) -0.1353(4) 0.0153(13) Uani 1 1 d . . .
C56 C 0.1794(5) 0.5691(5) -0.0819(4) 0.0189(14) Uani 1 1 d . . .
C57 C 0.2268(4) 0.8871(5) -0.0820(4) 0.0166(13) Uani 1 1 d . . .
C61 C 0.0713(5) 0.7275(5) 0.1340(4) 0.0165(13) Uani 1 1 d . . .
C62 C 0.0155(5) 0.7020(5) 0.1838(4) 0.0222(15) Uani 1 1 d . . .
H62 H -0.0497 0.7020 0.1732 0.027 Uiso 1 1 calc R . .
C63 C 0.0568(5) 0.6768(5) 0.2489(5) 0.0248(15) Uani 1 1 d . . .
H63 H 0.0203 0.6586 0.2837 0.030 Uiso 1 1 calc R . .
C64 C 0.1532(5) 0.6784(5) 0.2633(4) 0.0196(14) Uani 1 1 d . . .
H64 H 0.1834 0.6617 0.3080 0.024 Uiso 1 1 calc R . .
C65 C 0.2033(5) 0.7050(5) 0.2108(4) 0.0165(13) Uani 1 1 d . . .
C66 C 0.3071(5) 0.7099(4) 0.2194(4) 0.0166(13) Uani 1 1 d . . .
C67 C 0.0353(4) 0.7583(4) 0.0627(4) 0.0146(13) Uani 1 1 d . . .
C71 C 0.5334(4) 0.4477(4) 0.3974(4) 0.0137(12) Uani 1 1 d . . .
C72 C 0.5249(4) 0.3609(5) 0.4098(4) 0.0158(13) Uani 1 1 d . . .
H72 H 0.5586 0.3562 0.4596 0.019 Uiso 1 1 calc R . .
C73 C 0.4654(5) 0.2801(5) 0.3472(4) 0.0190(14) Uani 1 1 d . . .
H73 H 0.4567 0.2196 0.3545 0.023 Uiso 1 1 calc R . .
C74 C 0.4193(5) 0.2886(5) 0.2744(4) 0.0191(14) Uani 1 1 d . . .
H74 H 0.3811 0.2341 0.2300 0.023 Uiso 1 1 calc R . .
C75 C 0.4304(4) 0.3793(4) 0.2682(4) 0.0163(13) Uani 1 1 d . . .
C76 C 0.3771(5) 0.3976(5) 0.1940(4) 0.0176(13) Uani 1 1 d . . .
C77 C 0.5943(4) 0.5413(4) 0.4613(4) 0.0147(13) Uani 1 1 d . . .
N11 N 0.0807(4) 0.8492(4) 0.4909(3) 0.0138(11) Uani 1 1 d . . .
N21 N 0.2110(4) 0.6352(4) 0.5549(3) 0.0139(11) Uani 1 1 d . . .
N31 N 0.3888(4) 0.9148(4) 0.5774(3) 0.0130(10) Uani 1 1 d . . .
N41 N 0.4143(4) 0.9045(4) 0.1188(3) 0.0162(11) Uani 1 1 d . . .
N51 N 0.1993(4) 0.7235(4) -0.0951(3) 0.0139(11) Uani 1 1 d . . .
N61 N 0.1631(4) 0.7290(4) 0.1475(3) 0.0145(11) Uani 1 1 d . . .
N71 N 0.4865(4) 0.4575(4) 0.3286(3) 0.0135(11) Uani 1 1 d . . .
O11 O 0.1038(3) 0.7741(3) 0.6053(3) 0.0166(9) Uani 1 1 d . . .
O12 O -0.0451(3) 0.7616(3) 0.6167(3) 0.0204(10) Uani 1 1 d . . .
O13 O 0.2347(3) 0.8768(3) 0.4429(3) 0.0172(9) Uani 1 1 d . . .
O14 O 0.1787(4) 0.9520(4) 0.3592(3) 0.0259(11) Uani 1 1 d . . .
O21 O 0.3174(3) 0.7893(3) 0.6601(3) 0.0157(9) Uani 1 1 d . . .
O22 O 0.3609(3) 0.7210(3) 0.7537(3) 0.0221(10) Uani 1 1 d . . .
O23 O 0.1267(3) 0.6733(3) 0.4320(3) 0.0167(9) Uani 1 1 d . . .
O24 O 0.0517(4) 0.5213(3) 0.3609(3) 0.0272(11) Uani 1 1 d . . .
O31 O 0.2484(3) 0.9554(3) 0.6366(3) 0.0161(9) Uani 1 1 d . . .
O32 O 0.3277(3) 1.1069(3) 0.7062(3) 0.0211(10) Uani 1 1 d . . .
O33 O 0.3423(3) 0.7411(3) 0.4750(3) 0.0151(9) Uani 1 1 d . . .
O34 O 0.4795(3) 0.7608(3) 0.4382(3) 0.0164(9) Uani 1 1 d . . .
O41 O 0.3899(3) 0.7399(3) 0.0111(3) 0.0197(10) Uani 1 1 d . . .
O42 O 0.5408(4) 0.7655(4) 0.0055(3) 0.0308(12) Uani 1 1 d . . .
O43 O 0.2572(3) 0.9208(3) 0.1585(3) 0.0164(9) Uani 1 1 d . . .
O44 O 0.3156(3) 1.0761(3) 0.2323(3) 0.0203(10) Uani 1 1 d . . .
O51 O 0.2595(3) 0.9002(3) -0.0054(3) 0.0179(9) Uani 1 1 d . . .
O52 O 0.2221(4) 0.9512(3) -0.1115(3) 0.0216(10) Uani 1 1 d . . .
O53 O 0.2103(3) 0.6155(3) -0.0038(3) 0.0182(10) Uani 1 1 d . . .
O54 O 0.1601(4) 0.4815(3) -0.1122(3) 0.0321(13) Uani 1 1 d . . .
O61 O 0.0966(3) 0.7789(3) 0.0229(3) 0.0162(9) Uani 1 1 d . . .
O62 O -0.0485(3) 0.7602(3) 0.0451(3) 0.0209(10) Uani 1 1 d . . .
O63 O 0.3422(3) 0.7384(3) 0.1662(3) 0.0168(9) Uani 1 1 d . . .
O64 O 0.3515(3) 0.6875(3) 0.2746(3) 0.0194(10) Uani 1 1 d . . .
O71 O 0.5902(3) 0.6155(3) 0.4436(3) 0.0165(9) Uani 1 1 d . . .
O72 O 0.6437(3) 0.5392(3) 0.5267(3) 0.0160(9) Uani 1 1 d . . .
O73 O 0.3922(3) 0.4839(3) 0.1968(3) 0.0185(10) Uani 1 1 d . . .
O74 O 0.3204(4) 0.3281(3) 0.1373(3) 0.0256(11) Uani 1 1 d . . .
O81 O 0.5077(3) 0.6801(4) 0.1943(3) 0.0223(10) Uani 1 1 d . . .
H81A H 0.5702 0.7201 0.2194 0.033 Uiso 1 1 d R . .
H81B H 0.4552 0.6875 0.1694 0.033 Uiso 1 1 d R . .
O82 O 0.6160(3) 0.5640(3) 0.2532(3) 0.0203(10) Uani 1 1 d . . .
H82A H 0.6039 0.5150 0.2180 0.030 Uiso 1 1 d R . .
H82B H 0.6723 0.5881 0.2568 0.030 Uiso 1 1 d R . .
O83 O 0.6433(3) 0.7568(3) 0.3684(3) 0.0207(10) Uani 1 1 d . . .
H83A H 0.6430 0.7960 0.3472 0.031 Uiso 1 1 d R . .
H83B H 0.6695 0.7869 0.4187 0.031 Uiso 1 1 d R . .
O84 O 0.3489(3) 0.5649(3) 0.3731(3) 0.0164(9) Uani 1 1 d . . .
H84A H 0.3571 0.5378 0.4072 0.025 Uiso 1 1 d R . .
H84B H 0.3159 0.5953 0.3883 0.025 Uiso 1 1 d R . .
O91 O -0.0055(4) 0.8674(4) -0.0652(3) 0.0258(11) Uani 1 1 d . . .
H91A H -0.0116 0.8618 -0.1146 0.039 Uiso 1 1 d R . .
H91B H 0.0354 0.8397 -0.0547 0.039 Uiso 1 1 d R . .
O92 O -0.1970(3) 0.8022(3) -0.2005(3) 0.0237(11) Uani 1 1 d . . .
H92A H -0.2295 0.8434 -0.2126 0.036 Uiso 1 1 d R . .
H92B H -0.2150 0.7664 -0.2420 0.036 Uiso 1 1 d R . .
O93 O -0.1447(4) 0.9700(4) -0.0606(3) 0.0242(11) Uani 1 1 d . . .
H93A H -0.0914 1.0041 -0.0311 0.036 Uiso 1 1 d R . .
H93B H -0.1805 1.0068 -0.0634 0.036 Uiso 1 1 d R . .
O94 O -0.3092(4) 0.8680(4) -0.0335(4) 0.0317(13) Uani 1 1 d . . .
H94A H -0.2969 0.9251 -0.0066 0.048 Uiso 1 1 d R . .
H94B H -0.3618 0.8388 -0.0192 0.048 Uiso 1 1 d R . .
O95 O -0.1098(4) 0.9181(4) 0.0879(3) 0.0266(11) Uani 1 1 d . . .
H95A H -0.1027 0.9711 0.0824 0.040 Uiso 1 1 d R . .
H95B H -0.0613 0.9221 0.1214 0.040 Uiso 1 1 d R . .
O96 O -0.2469(4) 0.7183(4) 0.0342(3) 0.0331(13) Uani 1 1 d . . .
H96A H -0.2420 0.7497 0.0815 0.050 Uiso 1 1 d R . .
H96B H -0.2970 0.6815 0.0265 0.050 Uiso 1 1 d R . .
O97 O -0.1179(4) 0.6554(4) -0.1215(3) 0.0370(14) Uani 1 1 d . . .
H97A H -0.1303 0.6399 -0.1669 0.055 Uiso 1 1 d R . .
H97B H -0.0706 0.6499 -0.1098 0.055 Uiso 1 1 d R . .
O1W O 0.1146(4) 1.0062(4) 0.7238(3) 0.0264(11) Uani 1 1 d . . .
H1A H 0.0993 0.9692 0.7481 0.040 Uiso 1 1 d R . .
H1B H 0.1499 0.9788 0.6973 0.040 Uiso 1 1 d R . .
O2W O 0.3225(8) 0.4800(8) 0.0362(7) 0.099(3) Uiso 1 1 d . . .
H2A H 0.3669 0.4828 0.0048 0.148 Uiso 1 1 d R . .
H2B H 0.3194 0.5420 0.0518 0.148 Uiso 1 1 d R . .
O3W O 0.0710(10) 0.4552(9) 0.0272(9) 0.138(5) Uani 1 1 d . . .
H3B H 0.0501 0.4679 0.0693 0.206 Uiso 1 1 d R . .
H3A H 0.0803 0.5084 0.0288 0.206 Uiso 1 1 d R . .
O4W O 0.1743(5) 0.4237(5) 0.2825(4) 0.0554(19) Uani 1 1 d . . .
H4A H 0.2107 0.4668 0.2903 0.083 Uiso 1 1 d R . .
H4B H 0.1252 0.4394 0.2991 0.083 Uiso 1 1 d R . .
O5W O 0.7608(4) 0.7205(4) 0.6256(3) 0.0272(11) Uani 1 1 d . . .
H5A H 0.7399 0.6701 0.5806 0.041 Uiso 1 1 d R . .
H5B H 0.8133 0.7283 0.6095 0.041 Uiso 1 1 d R . .
O6W O 0.9998(4) 0.8872(4) 0.7841(3) 0.0260(11) Uani 1 1 d . . .
H6A H 0.9466 0.8487 0.7527 0.039 Uiso 1 1 d R . .
H6B H 0.9655 0.9280 0.7907 0.039 Uiso 1 1 d R . .
O7W O 0.7205(4) 0.8471(4) 0.5403(3) 0.0277(11) Uani 1 1 d . . .
H7A H 0.7153 0.8060 0.5609 0.042 Uiso 1 1 d R . .
H7B H 0.7462 0.9016 0.5797 0.042 Uiso 1 1 d R . .
O8W O 0.1977(4) 0.3587(4) 0.7441(3) 0.0289(12) Uani 1 1 d . . .
H8A H 0.1865 0.3945 0.7821 0.043 Uiso 1 1 d R . .
H8B H 0.2047 0.3146 0.7612 0.043 Uiso 1 1 d R . .
O9W O 0.2102(4) 0.1975(4) 0.7966(3) 0.0298(12) Uani 1 1 d . . .
H9A H 0.2581 0.1806 0.7814 0.045 Uiso 1 1 d R . .
H9B H 0.1709 0.1499 0.7800 0.045 Uiso 1 1 d R . .
O10W O 0.4455(10) 0.4073(7) 0.9534(7) 0.119(5) Uani 1 1 d . . .
H10A H 0.4583 0.3803 0.9795 0.179 Uiso 1 1 d R . .
H10B H 0.4290 0.3905 0.9048 0.179 Uiso 1 1 d R . .
O11W O 0.6095(6) 0.3933(4) 0.1525(4) 0.063(2) Uani 1 1 d . . .
H11A H 0.5978 0.3663 0.1022 0.094 Uiso 1 1 d R . .
H11B H 0.6166 0.3520 0.1730 0.094 Uiso 1 1 d R . .
O12W O 0.0834(4) 0.9622(4) 0.2074(3) 0.0289(12) Uani 1 1 d . . .
H12A H 0.1320 0.9607 0.1882 0.043 Uiso 1 1 d R . .
H12B H 0.1092 0.9552 0.2534 0.043 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'
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
O21 Ce1 O23 126.04(15) . . y
O21 Ce1 O11 82.99(16) . . y
O23 Ce1 O11 83.07(16) . . y
O21 Ce1 O13 142.24(16) . . y
O23 Ce1 O13 84.18(16) . . y
O11 Ce1 O13 127.15(15) . . y
O21 Ce1 O31 79.07(15) . . y
O23 Ce1 O31 146.65(15) . . y
O11 Ce1 O31 78.53(15) . . y
O13 Ce1 O31 85.13(16) . . y
O21 Ce1 O33 86.19(15) . . y
O23 Ce1 O33 80.60(15) . . y
O11 Ce1 O33 149.66(15) . . y
O13 Ce1 O33 76.33(15) . . y
O31 Ce1 O33 126.95(15) . . y
O21 Ce1 N11 141.35(16) . . y
O23 Ce1 N11 71.18(16) . . y
O11 Ce1 N11 63.66(16) . . y
O13 Ce1 N11 63.66(16) . . y
O31 Ce1 N11 75.76(16) . . y
O33 Ce1 N11 132.45(16) . . y
O21 Ce1 N31 72.48(16) . . y
O23 Ce1 N31 139.38(16) . . y
O11 Ce1 N31 137.52(16) . . y
O13 Ce1 N31 69.78(16) . . y
O31 Ce1 N31 63.34(16) . . y
O33 Ce1 N31 63.62(16) . . y
N11 Ce1 N31 119.31(16) . . y
O21 Ce1 N21 62.86(16) . . y
O23 Ce1 N21 63.20(16) . . y
O11 Ce1 N21 72.83(16) . . y
O13 Ce1 N21 140.60(16) . . y
O31 Ce1 N21 134.26(16) . . y
O33 Ce1 N21 77.00(16) . . y
N11 Ce1 N21 119.30(17) . . y
N31 Ce1 N21 121.38(16) . . y
O53 Ce2 O41 76.14(16) . . y
O53 Ce2 O43 149.76(16) . . y
O41 Ce2 O43 128.66(15) . . y
O53 Ce2 O51 128.75(15) . . y
O41 Ce2 O51 92.89(16) . . y
O43 Ce2 O51 72.89(15) . . y
O53 Ce2 O63 81.51(15) . . y
O41 Ce2 O63 76.95(16) . . y
O43 Ce2 O63 87.60(15) . . y
O51 Ce2 O63 145.26(15) . . y
O53 Ce2 O61 85.82(15) . . y
O41 Ce2 O61 147.03(15) . . y
O43 Ce2 O61 78.77(15) . . y
O51 Ce2 O61 77.08(15) . . y
O63 Ce2 O61 127.84(15) . . y
O53 Ce2 N51 64.98(16) . . y
O41 Ce2 N51 76.91(16) . . y
O43 Ce2 N51 130.97(16) . . y
O51 Ce2 N51 63.77(16) . . y
O63 Ce2 N51 141.43(16) . . y
O61 Ce2 N51 70.45(16) . . y
O53 Ce2 N41 137.07(17) . . y
O41 Ce2 N41 64.17(16) . . y
O43 Ce2 N41 64.54(16) . . y
O51 Ce2 N41 71.23(17) . . y
O63 Ce2 N41 74.48(17) . . y
O61 Ce2 N41 136.86(16) . . y
N51 Ce2 N41 117.50(17) . . y
O53 Ce2 N61 76.15(17) . . y
O41 Ce2 N61 134.59(17) . . y
O43 Ce2 N61 73.72(16) . . y
O51 Ce2 N61 132.44(16) . . y
O63 Ce2 N61 63.92(16) . . y
O61 Ce2 N61 63.92(16) . . y
N51 Ce2 N61 121.04(17) . . y
N41 Ce2 N61 121.20(17) . . y
O71 Ce3 O82 83.92(15) . . y
O71 Ce3 O73 125.02(14) . . y
O82 Ce3 O73 78.94(15) . . y
O71 Ce3 O83 70.72(15) . . y
O82 Ce3 O83 71.96(16) . . y
O73 Ce3 O83 145.28(16) . . y
O71 Ce3 O64 138.45(15) . . y
O82 Ce3 O64 137.12(15) . . y
O73 Ce3 O64 78.87(15) . . y
O83 Ce3 O64 110.37(15) . . y
O71 Ce3 O81 141.71(15) . . y
O82 Ce3 O81 69.38(15) . . y
O73 Ce3 O81 77.28(16) . . y
O83 Ce3 O81 75.07(16) . . y
O64 Ce3 O81 70.20(15) . . y
O71 Ce3 O34 72.94(14) . . y
O82 Ce3 O34 140.19(15) . . y
O73 Ce3 O34 140.85(15) . . y
O83 Ce3 O34 70.01(15) . . y
O64 Ce3 O34 69.21(14) . . y
O81 Ce3 O34 110.81(15) . . y
O71 Ce3 N71 62.55(15) . . y
O82 Ce3 N71 72.78(16) . . y
O73 Ce3 N71 62.50(15) . . y
O83 Ce3 N71 123.23(16) . . y
O64 Ce3 N71 125.76(16) . . y
O81 Ce3 N71 128.79(16) . . y
O34 Ce3 N71 120.36(15) . . y
O71 Ce3 O84 84.36(14) . . y
O82 Ce3 O84 140.07(15) . . y
O73 Ce3 O84 77.03(15) . . y
O83 Ce3 O84 137.68(14) . . y
O64 Ce3 O84 67.34(14) . . y
O81 Ce3 O84 133.59(15) . . y
O34 Ce3 O84 70.22(14) . . y
N71 Ce3 O84 67.94(15) . . y
O97 Ce4 O74 76.10(19) . 2_565 y
O97 Ce4 O96 94.3(2) . . y
O74 Ce4 O96 69.84(17) 2_565 . y
O97 Ce4 O94 149.11(18) . . y
O74 Ce4 O94 73.02(17) 2_565 . y
O96 Ce4 O94 75.39(19) . . y
O97 Ce4 O95 130.07(17) . . y
O74 Ce4 O95 138.64(17) 2_565 . y
O96 Ce4 O95 76.02(17) . . y
O94 Ce4 O95 76.40(17) . . y
O97 Ce4 O92 80.14(18) . . y
O74 Ce4 O92 74.30(16) 2_565 . y
O96 Ce4 O92 143.97(16) . . y
O94 Ce4 O92 91.20(18) . . y
O95 Ce4 O92 133.82(16) . . y
O97 Ce4 O62 67.44(17) . . y
O74 Ce4 O62 121.56(16) 2_565 . y
O96 Ce4 O62 69.23(17) . . y
O94 Ce4 O62 131.15(17) . . y
O95 Ce4 O62 63.32(16) . . y
O92 Ce4 O62 136.58(15) . . y
O97 Ce4 O91 75.83(19) . . y
O74 Ce4 O91 141.25(17) 2_565 . y
O96 Ce4 O91 138.43(17) . . y
O94 Ce4 O91 130.65(17) . . y
O95 Ce4 O91 80.11(17) . . y
O92 Ce4 O91 75.02(16) . . y
O62 Ce4 O91 69.73(15) . . y
O97 Ce4 O93 132.88(18) . . y
O74 Ce4 O93 121.25(16) 2_565 . y
O96 Ce4 O93 132.24(18) . . y
O94 Ce4 O93 66.48(16) . . y
O95 Ce4 O93 68.12(16) . . y
O92 Ce4 O93 66.17(15) . . y
O62 Ce4 O93 117.07(15) . . y
O91 Ce4 O93 64.59(16) . . y
N11 C11 C12 122.0(6) . . ?
N11 C11 C17 113.9(6) . . ?
C12 C11 C17 124.1(6) . . ?
C13 C12 C11 117.8(7) . . ?
C12 C13 C14 120.2(7) . . ?
C13 C14 C15 118.1(6) . . ?
N11 C15 C14 121.6(6) . . ?
N11 C15 C16 113.7(5) . . ?
C14 C15 C16 124.7(6) . . ?
O14 C16 O13 125.4(6) . . ?
O14 C16 C15 120.2(6) . . ?
O13 C16 C15 114.4(5) . . ?
O12 C17 O11 125.1(6) . . ?
O12 C17 C11 121.0(6) . . ?
O11 C17 C11 113.8(5) . . ?
N21 C21 C22 121.9(6) . . ?
N21 C21 C27 112.8(5) . . ?
C22 C21 C27 125.2(6) . . ?
C23 C22 C21 118.4(6) . . ?
C24 C23 C22 119.2(6) . . ?
C25 C24 C23 119.0(6) . . ?
N21 C25 C24 121.5(6) . . ?
N21 C25 C26 113.0(6) . . ?
C24 C25 C26 125.5(6) . . ?
O24 C26 O23 125.4(6) . . ?
O24 C26 C25 120.4(6) . . ?
O23 C26 C25 114.2(5) . . ?
O22 C27 O21 125.7(6) . . ?
O22 C27 C21 121.0(6) . . ?
O21 C27 C21 113.2(5) . . ?
N31 C31 C32 121.6(6) . . ?
N31 C31 C37 113.9(6) . . ?
C32 C31 C37 124.4(6) . . ?
C33 C32 C31 118.7(6) . . ?
C32 C33 C34 119.3(6) . . ?
C35 C34 C33 118.4(6) . . ?
N31 C35 C34 122.4(6) . . ?
N31 C35 C36 113.6(5) . . ?
C34 C35 C36 124.0(6) . . ?
O34 C36 O33 125.5(6) . . ?
O34 C36 C35 119.1(6) . . ?
O33 C36 C35 115.3(5) . . ?
O32 C37 O31 125.8(6) . . ?
O32 C37 C31 119.3(6) . . ?
O31 C37 C31 114.9(5) . . ?
N41 C41 C42 122.4(6) . . ?
N41 C41 C47 113.5(6) . . ?
C42 C41 C47 124.1(6) . . ?
C43 C42 C41 117.7(7) . . ?
C44 C43 C42 119.5(7) . . ?
C45 C44 C43 118.9(6) . . ?
N41 C45 C44 121.9(6) . . ?
N41 C45 C46 113.1(6) . . ?
C44 C45 C46 125.0(6) . . ?
O44 C46 O43 125.3(6) . . ?
O44 C46 C45 119.8(6) . . ?
O43 C46 C45 114.9(5) . . ?
O42 C47 O41 125.3(6) . . ?
O42 C47 C41 120.4(6) . . ?
O41 C47 C41 114.4(6) . . ?
N51 C51 C52 123.1(6) . . ?
N51 C51 C57 112.9(6) . . ?
C52 C51 C57 123.9(6) . . ?
C51 C52 C53 118.1(6) . . ?
C54 C53 C52 119.6(6) . . ?
C53 C54 C55 118.3(6) . . ?
N51 C55 C54 121.7(6) . . ?
N51 C55 C56 113.9(6) . . ?
C54 C55 C56 124.3(6) . . ?
O54 C56 O53 124.1(6) . . ?
O54 C56 C55 120.6(6) . . ?
O53 C56 C55 115.2(6) . . ?
O52 C57 O51 124.8(6) . . ?
O52 C57 C51 120.3(6) . . ?
O51 C57 C51 114.8(6) . . ?
N61 C61 C62 122.3(6) . . ?
N61 C61 C67 114.1(6) . . ?
C62 C61 C67 123.6(6) . . ?
C63 C62 C61 118.5(6) . . ?
C62 C63 C64 119.3(7) . . ?
C65 C64 C63 118.3(6) . . ?
N61 C65 C64 122.4(6) . . ?
N61 C65 C66 113.9(6) . . ?
C64 C65 C66 123.7(6) . . ?
O64 C66 O63 125.3(6) . . ?
O64 C66 C65 119.8(6) . . ?
O63 C66 C65 114.9(5) . . ?
O62 C67 O61 125.2(6) . . ?
O62 C67 C61 119.5(6) . . ?
O61 C67 C61 115.3(5) . . ?
N71 C71 C72 122.8(6) . . ?
N71 C71 C77 113.7(5) . . ?
C72 C71 C77 123.5(6) . . ?
C71 C72 C73 118.2(6) . . ?
C74 C73 C72 119.7(6) . . ?
C73 C74 C75 118.0(6) . . ?
N71 C75 C74 122.6(6) . . ?
N71 C75 C76 115.0(6) . . ?
C74 C75 C76 122.4(6) . . ?
O74 C76 O73 125.8(6) . . ?
O74 C76 C75 118.0(6) . . ?
O73 C76 C75 116.1(5) . . ?
O72 C77 O71 125.1(6) . . ?
O72 C77 C71 118.6(5) . . ?
O71 C77 C71 116.3(5) . . ?
C11 N11 C15 120.2(6) . . ?
C11 N11 Ce1 119.5(4) . . ?
C15 N11 Ce1 119.8(4) . . ?
C21 N21 C25 119.9(6) . . ?
C21 N21 Ce1 120.2(4) . . ?
C25 N21 Ce1 119.6(4) . . ?
C31 N31 C35 119.5(6) . . ?
C31 N31 Ce1 120.1(4) . . ?
C35 N31 Ce1 120.4(4) . . ?
C41 N41 C45 119.6(6) . . ?
C41 N41 Ce2 120.2(4) . . ?
C45 N41 Ce2 120.1(4) . . ?
C51 N51 C55 119.1(6) . . ?
C51 N51 Ce2 121.3(4) . . ?
C55 N51 Ce2 119.0(4) . . ?
C61 N61 C65 119.2(6) . . ?
C61 N61 Ce2 120.4(4) . . ?
C65 N61 Ce2 120.4(4) . . ?
C71 N71 C75 118.7(5) . . ?
C71 N71 Ce3 120.5(4) . . ?
C75 N71 Ce3 120.6(4) . . ?
C17 O11 Ce1 128.3(4) . . ?
C16 O13 Ce1 128.0(4) . . ?
C27 O21 Ce1 130.4(4) . . ?
C26 O23 Ce1 129.9(4) . . ?
C37 O31 Ce1 127.6(4) . . ?
C36 O33 Ce1 126.4(4) . . ?
C36 O34 Ce3 144.1(4) . . ?
C47 O41 Ce2 127.8(4) . . ?
C46 O43 Ce2 126.2(4) . . ?
C57 O51 Ce2 126.8(4) . . ?
C56 O53 Ce2 126.3(4) . . ?
C67 O61 Ce2 126.1(4) . . ?
C67 O62 Ce4 144.3(4) . . ?
C66 O63 Ce2 126.9(4) . . ?
C66 O64 Ce3 144.3(4) . . ?
C77 O71 Ce3 126.7(4) . . ?
C76 O73 Ce3 125.6(4) . . ?
C76 O74 Ce4 160.9(5) . 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
Ce1 O21 2.308(4) . y
Ce1 O23 2.317(4) . y
Ce1 O11 2.342(4) . y
Ce1 O13 2.356(4) . y
Ce1 O31 2.385(4) . y
Ce1 O33 2.397(4) . y
Ce1 N11 2.525(5) . y
Ce1 N31 2.534(5) . y
Ce1 N21 2.536(5) . y
Ce2 O53 2.338(4) . y
Ce2 O41 2.340(5) . y
Ce2 O43 2.345(4) . y
Ce2 O51 2.369(4) . y
Ce2 O63 2.375(4) . y
Ce2 O61 2.385(4) . y
Ce2 N51 2.492(5) . y
Ce2 N41 2.492(5) . y
Ce2 N61 2.509(5) . y
Ce3 O71 2.462(4) . y
Ce3 O82 2.484(4) . y
Ce3 O73 2.510(4) . y
Ce3 O83 2.515(5) . y
Ce3 O64 2.542(4) . y
Ce3 O81 2.548(5) . y
Ce3 O34 2.567(4) . y
Ce3 N71 2.581(5) . y
Ce3 O84 2.635(4) . y
Ce4 O97 2.456(5) . y
Ce4 O74 2.459(5) 2_565 y
Ce4 O96 2.477(5) . y
Ce4 O94 2.511(5) . y
Ce4 O95 2.542(5) . y
Ce4 O92 2.542(5) . y
Ce4 O62 2.543(5) . y
Ce4 O91 2.596(5) . y
Ce4 O93 2.650(5) . y
C11 N11 1.332(8) . ?
C11 C12 1.391(9) . ?
C11 C17 1.512(9) . ?
C12 C13 1.387(10) . ?
C13 C14 1.387(11) . ?
C14 C15 1.392(9) . ?
C15 N11 1.333(8) . ?
C15 C16 1.509(9) . ?
C16 O14 1.232(8) . ?
C16 O13 1.282(8) . ?
C17 O12 1.228(8) . ?
C17 O11 1.287(8) . ?
C21 N21 1.330(8) . ?
C21 C22 1.391(9) . ?
C21 C27 1.508(9) . ?
C22 C23 1.390(10) . ?
C23 C24 1.387(10) . ?
C24 C25 1.381(9) . ?
C25 N21 1.344(8) . ?
C25 C26 1.498(9) . ?
C26 O24 1.228(8) . ?
C26 O23 1.282(8) . ?
C27 O22 1.222(8) . ?
C27 O21 1.289(8) . ?
C31 N31 1.331(8) . ?
C31 C32 1.398(9) . ?
C31 C37 1.508(9) . ?
C32 C33 1.376(10) . ?
C33 C34 1.391(9) . ?
C34 C35 1.382(9) . ?
C35 N31 1.333(8) . ?
C35 C36 1.513(8) . ?
C36 O34 1.236(8) . ?
C36 O33 1.281(8) . ?
C37 O32 1.239(8) . ?
C37 O31 1.271(8) . ?
C41 N41 1.333(9) . ?
C41 C42 1.391(10) . ?
C41 C47 1.511(9) . ?
C42 C43 1.390(10) . ?
C43 C44 1.387(10) . ?
C44 C45 1.377(10) . ?
C45 N41 1.334(8) . ?
C45 C46 1.517(9) . ?
C46 O44 1.238(8) . ?
C46 O43 1.287(8) . ?
C47 O42 1.228(9) . ?
C47 O41 1.276(8) . ?
C51 N51 1.328(8) . ?
C51 C52 1.372(9) . ?
C51 C57 1.514(9) . ?
C52 C53 1.390(9) . ?
C53 C54 1.389(10) . ?
C54 C55 1.391(9) . ?
C55 N51 1.349(8) . ?
C55 C56 1.493(9) . ?
C56 O54 1.233(8) . ?
C56 O53 1.292(8) . ?
C57 O52 1.229(8) . ?
C57 O51 1.281(8) . ?
C61 N61 1.333(8) . ?
C61 C62 1.392(10) . ?
C61 C67 1.497(9) . ?
C62 C63 1.377(10) . ?
C63 C64 1.399(10) . ?
C64 C65 1.382(9) . ?
C65 N61 1.336(8) . ?
C65 C66 1.505(9) . ?
C66 O64 1.232(8) . ?
C66 O63 1.283(8) . ?
C67 O62 1.231(8) . ?
C67 O61 1.288(8) . ?
C71 N71 1.337(8) . ?
C71 C72 1.379(9) . ?
C71 C77 1.522(9) . ?
C72 C73 1.396(9) . ?
C73 C74 1.382(10) . ?
C74 C75 1.390(9) . ?
C75 N71 1.343(8) . ?
C75 C76 1.515(9) . ?
C76 O74 1.251(8) . ?
C76 O73 1.268(8) . ?
C77 O72 1.252(8) . ?
C77 O71 1.256(8) . ?
O74 Ce4 2.459(5) 2_565 ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168336831
