#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:45:32 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179076 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/38/4303801.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_4303801
loop_
_publ_author_name
'T. K. Prasad'
'M. V. Rajasekharan'
_publ_contact_author_address
;School of Chemistry,
University of Hyderabad,
Hyderabad-500046,
India.
;
_publ_contact_author_email       mvrsc@uohyd.ernet.in
_publ_contact_author_fax         +91-40-2301-2460
_publ_contact_author_name        'Rajasekharan, M. V.'
_publ_contact_author_phone       +91-40-2313-4857
_publ_section_title
;
Cerium(IV)-Lanthanide(III)-Pyridine-2,6-dicarboxylic Acid System:
Coordination Salts, Chains, and Rings
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11543
_journal_page_last               11550
_journal_paper_doi               10.1021/ic901066v
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C28 H20 Ce2 N4 O20, 7(H2 O)'
_chemical_formula_sum            'C28 H35 Ce2 N4 O27'
_chemical_formula_weight         1138.83
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.751(3)
_cell_angle_beta                 119.078(2)
_cell_angle_gamma                91.028(2)
_cell_formula_units_Z            2
_cell_length_a                   12.8074(16)
_cell_length_b                   13.1348(16)
_cell_length_c                   13.143(2)
_cell_measurement_reflns_used    7340
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.76
_cell_measurement_theta_min      2.59
_cell_volume                     1905.7(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, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.924
_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  0.0604
_diffrn_reflns_av_sigmaI/netI    0.0476
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22041
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    2.466
_exptl_absorpt_correction_T_max  0.527
_exptl_absorpt_correction_T_min  0.409
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'pale orange'
_exptl_crystal_density_diffrn    1.985
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             1124
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.26
_refine_diff_density_max         1.910
_refine_diff_density_min         -1.036
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.214
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     560
_refine_ls_number_reflns         8815
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.214
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0500
_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)+(0.0312P)²+6.9225P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1145
_refine_ls_wR_factor_ref         0.1160
_reflns_number_gt                8404
_reflns_number_total             8815
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901066v_si_002_02.cif
_cod_data_source_block           2
_cod_original_cell_volume        1905.7(5)
_cod_database_code               4303801
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 0.28280(2) 0.24191(2) 0.27361(2) 0.02416(8) Uani 1 1 d . A .
Ce2 Ce 0.19321(3) 0.30183(3) 0.75026(2) 0.02823(9) Uani 1 1 d . . .
C11 C 0.1299(5) 0.4490(5) 0.1864(5) 0.0321(11) Uani 1 1 d . . .
C12 C 0.1057(6) 0.5492(6) 0.1675(6) 0.0469(15) Uani 1 1 d . . .
H12 H 0.0270 0.5658 0.1259 0.056 Uiso 1 1 calc R . .
C13 C 0.2002(7) 0.6233(6) 0.2114(7) 0.0536(18) Uani 1 1 d . . .
H13 H 0.1864 0.6907 0.1978 0.064 Uiso 1 1 calc R . .
C14 C 0.3164(6) 0.5979(5) 0.2759(6) 0.0457(15) Uani 1 1 d . . .
H14 H 0.3811 0.6481 0.3080 0.055 Uiso 1 1 calc R . .
C15 C 0.3345(5) 0.4963(4) 0.2917(5) 0.0311(11) Uani 1 1 d . . .
C16 C 0.4550(5) 0.4567(4) 0.3563(5) 0.0300(11) Uani 1 1 d . A .
C17 C 0.0378(5) 0.3580(5) 0.1424(5) 0.0401(14) Uani 1 1 d . A .
C21 C 0.4005(4) 0.2201(4) 0.5621(4) 0.0259(10) Uani 1 1 d . A .
C22 C 0.4708(5) 0.1902(5) 0.6705(5) 0.0339(12) Uani 1 1 d . . .
H22 H 0.4527 0.2052 0.7311 0.041 Uiso 1 1 calc R . .
C23 C 0.5690(6) 0.1371(5) 0.6865(5) 0.0409(14) Uani 1 1 d . . .
H23 H 0.6180 0.1164 0.7587 0.049 Uiso 1 1 calc R . .
C24 C 0.5937(5) 0.1151(5) 0.5957(5) 0.0380(13) Uani 1 1 d . . .
H24 H 0.6595 0.0798 0.6054 0.046 Uiso 1 1 calc R . .
C25 C 0.5179(5) 0.1470(4) 0.4885(5) 0.0288(10) Uani 1 1 d . A .
C26 C 0.5306(5) 0.1263(4) 0.3792(5) 0.0328(11) Uani 1 1 d . A .
C27 C 0.2929(4) 0.2811(4) 0.5302(4) 0.0251(10) Uani 1 1 d . . .
C31 C 0.1544(4) 0.0016(4) 0.1207(5) 0.0315(11) Uani 1 1 d . A .
C32 C 0.1183(5) -0.0876(5) 0.0371(6) 0.0429(14) Uani 1 1 d . . .
H32 H 0.0884 -0.1480 0.0476 0.052 Uiso 1 1 calc R . .
C33 C 0.1286(6) -0.0832(5) -0.0627(6) 0.0511(17) Uani 1 1 d . . .
H33 H 0.1049 -0.1415 -0.1205 0.061 Uiso 1 1 calc R . .
C34 C 0.1734(6) 0.0062(5) -0.0766(6) 0.0446(15) Uani 1 1 d . . .
H34 H 0.1805 0.0093 -0.1433 0.054 Uiso 1 1 calc R . .
C35 C 0.2078(5) 0.0920(5) 0.0108(5) 0.0321(11) Uani 1 1 d . A .
C36 C 0.2572(5) 0.1954(5) 0.0078(5) 0.0328(11) Uani 1 1 d . A .
C37 C 0.1476(5) 0.0104(5) 0.2327(5) 0.0362(12) Uani 1 1 d . A .
C41 C 0.1948(6) 0.5602(5) 0.7206(5) 0.0384(13) Uani 1 1 d . . .
C42 C 0.2331(7) 0.6603(5) 0.7244(6) 0.0500(16) Uani 1 1 d . A .
H42 H 0.1782 0.7081 0.6923 0.060 Uiso 1 1 calc R . .
C43 C 0.3560(7) 0.6881(6) 0.7773(7) 0.0563(18) Uani 1 1 d . . .
H43 H 0.3846 0.7548 0.7808 0.068 Uiso 1 1 calc R A .
C44 C 0.4347(6) 0.6152(5) 0.8243(6) 0.0456(15) Uani 1 1 d . A .
H44 H 0.5170 0.6318 0.8595 0.055 Uiso 1 1 calc R . .
C45 C 0.3895(5) 0.5178(5) 0.8184(5) 0.0351(12) Uani 1 1 d . . .
C46 C 0.4663(5) 0.4317(5) 0.8680(5) 0.0348(12) Uani 1 1 d . A .
C47 C 0.0650(6) 0.5175(6) 0.6628(6) 0.0451(15) Uani 1 1 d . A .
N11 N 0.2425(4) 0.4237(3) 0.2466(4) 0.0284(9) Uani 1 1 d . . .
N21 N 0.4233(4) 0.1961(3) 0.4732(3) 0.0250(8) Uani 1 1 d . . .
N31 N 0.1980(4) 0.0887(3) 0.1071(4) 0.0284(9) Uani 1 1 d . . .
N41 N 0.2719(4) 0.4906(4) 0.7670(4) 0.0319(10) Uani 1 1 d . A .
O11 O 0.0807(4) 0.2714(3) 0.1629(4) 0.0399(9) Uani 1 1 d . . .
O12 O -0.0697(4) 0.3725(5) 0.0916(5) 0.0610(14) Uani 1 1 d . . .
O13 O 0.4511(3) 0.3596(3) 0.3572(3) 0.0335(8) Uani 1 1 d . . .
O14 O 0.5463(4) 0.5170(4) 0.4020(4) 0.0441(10) Uani 1 1 d . . .
O21 O 0.2441(3) 0.3029(3) 0.4267(3) 0.0302(8) Uani 1 1 d . A .
O22 O 0.2595(4) 0.3045(4) 0.6025(4) 0.0400(10) Uani 1 1 d . A .
O23 O 0.4390(3) 0.1388(3) 0.2856(3) 0.0347(9) Uani 1 1 d . . .
O24 O 0.6255(4) 0.0999(4) 0.3878(4) 0.0480(11) Uani 1 1 d . . .
O31 O 0.1909(4) 0.0966(3) 0.3008(3) 0.0407(10) Uani 1 1 d . . .
O32 O 0.1044(5) -0.0625(4) 0.2529(5) 0.0606(14) Uani 1 1 d . . .
O33 O 0.2853(4) 0.2641(3) 0.0960(3) 0.0372(9) Uani 1 1 d . . .
O34 O 0.2663(4) 0.2064(4) -0.0795(4) 0.0481(11) Uani 1 1 d . . .
O41 O 0.0445(4) 0.4266(4) 0.6671(4) 0.0460(11) Uani 1 1 d . A .
O42 O -0.0149(5) 0.5776(4) 0.6135(5) 0.0613(14) Uani 1 1 d . . .
O43 O 0.4144(3) 0.3480(3) 0.8632(3) 0.0377(9) Uani 1 1 d . A .
O44 O 0.5775(4) 0.4497(4) 0.9114(5) 0.0526(12) Uani 1 1 d . . .
O51 O 0.2031(5) 0.4193(4) 0.9306(4) 0.0510(12) Uani 1 1 d . A .
H51A H 0.2227 0.3903 0.9792 0.076 Uiso 1 1 d R . .
H51B H 0.1731 0.4700 0.9337 0.076 Uiso 1 1 d R . .
O52 O 0.0096(4) 0.2423(4) 0.7595(5) 0.0571(13) Uani 1 1 d . A .
H52A H -0.0211 0.1898 0.7698 0.086 Uiso 1 1 d R . .
H52B H -0.0700 0.2598 0.7198 0.086 Uiso 1 1 d R . .
O53 O 0.2223(5) 0.1159(4) 0.6957(4) 0.0570(13) Uani 1 1 d . A .
H53A H 0.1950 0.0587 0.6426 0.085 Uiso 1 1 d R . .
H53B H 0.2361 0.1004 0.7639 0.085 Uiso 1 1 d R . .
O61 O -0.1867(4) 0.2637(4) 0.5389(5) 0.0638(15) Uani 1 1 d . . .
H61B H -0.1258 0.3037 0.5501 0.096 Uiso 1 1 d R . .
H61A H -0.2206 0.2180 0.4799 0.096 Uiso 1 1 d R . .
O62 O -0.2246(5) 0.4634(4) 0.5208(5) 0.0624(14) Uani 1 1 d . . .
H62A H -0.1505 0.4807 0.5701 0.094 Uiso 1 1 d R . .
H62B H -0.2603 0.4116 0.5177 0.094 Uiso 1 1 d R . .
O63 O 0.3824(6) -0.0178(5) 0.8252(5) 0.0670(15) Uani 1 1 d . . .
H63A H 0.3308 -0.0427 0.7609 0.101 Uiso 1 1 d R . .
H63D H 0.4389 -0.0400 0.8115 0.101 Uiso 1 1 d R . .
O64 O 0.6930(5) 0.2818(5) 0.9610(5) 0.0716(17) Uani 1 1 d . . .
H64A H 0.7642 0.2788 1.0026 0.107 Uiso 1 1 d R . .
H64B H 0.6939 0.3388 0.9958 0.107 Uiso 1 1 d R . .
O65 O 0.4436(9) 0.8590(7) 1.0144(7) 0.122(3) Uani 1 1 d . . .
H65B H 0.4003 0.8801 0.9608 0.183 Uiso 1 1 d R . .
H65A H 0.4201 0.8359 1.0594 0.183 Uiso 1 1 d R . .
O66 O 0.1019(14) 0.0109(11) 0.4695(9) 0.224(8) Uani 1 1 d . . .
H66A H 0.1116 -0.0305 0.4207 0.336 Uiso 1 1 d R . .
H66B H 0.1116 0.0585 0.4307 0.336 Uiso 1 1 d R . .
O67 O -0.0006(10) 0.1984(10) 0.3430(9) 0.158(4) Uani 1 1 d . . .
H67A H 0.0298 0.1789 0.3102 0.236 Uiso 1 1 d R . .
H67B H 0.0034 0.2639 0.3555 0.236 Uiso 1 1 d R . .
O54A O 0.0257(8) 0.2469(16) 0.5191(13) 0.056(5) Uani 0.57(4) 1 d P A 1
H54A H 0.0618 0.1911 0.5103 0.084 Uiso 0.57(4) 1 d PR A 1
H54B H -0.0298 0.1863 0.5048 0.084 Uiso 0.57(4) 1 d PR A 1
O54B O 0.0159(9) 0.2007(14) 0.5547(12) 0.037(5) Uani 0.43(4) 1 d P A 2
H54C H 0.0503 0.1711 0.5297 0.056 Uiso 0.43(4) 1 d PR A 2
H54D H -0.0397 0.1661 0.5297 0.056 Uiso 0.43(4) 1 d PR A 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'
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
O13 Ce1 O21 90.20(14) . . y
O13 Ce1 O11 128.39(14) . . y
O21 Ce1 O11 80.15(14) . . y
O13 Ce1 O31 145.16(14) . . y
O21 Ce1 O31 74.50(14) . . y
O11 Ce1 O31 80.40(15) . . y
O13 Ce1 O23 76.16(14) . . y
O21 Ce1 O23 126.99(13) . . y
O11 Ce1 O23 146.50(14) . . y
O31 Ce1 O23 88.23(15) . . y
O13 Ce1 O33 81.59(14) . . y
O21 Ce1 O33 150.36(14) . . y
O11 Ce1 O33 82.83(15) . . y
O31 Ce1 O33 126.12(14) . . y
O23 Ce1 O33 78.70(14) . . y
O13 Ce1 N11 64.54(14) . . y
O21 Ce1 N11 77.18(14) . . y
O11 Ce1 N11 63.87(15) . . y
O31 Ce1 N11 137.46(15) . . y
O23 Ce1 N11 134.31(14) . . y
O33 Ce1 N11 73.56(14) . . y
O13 Ce1 N21 73.72(14) . . y
O21 Ce1 N21 63.61(13) . . y
O11 Ce1 N21 138.56(14) . . y
O31 Ce1 N21 71.44(14) . . y
O23 Ce1 N21 63.40(13) . . y
O33 Ce1 N21 138.46(14) . . y
N11 Ce1 N21 121.59(14) . . y
O13 Ce1 N31 134.51(14) . . y
O21 Ce1 N31 134.44(14) . . y
O11 Ce1 N31 77.10(15) . . y
O31 Ce1 N31 63.16(14) . . y
O23 Ce1 N31 69.66(14) . . y
O33 Ce1 N31 63.26(14) . . y
N11 Ce1 N31 124.41(14) . . y
N21 Ce1 N31 113.94(14) . . y
O41 Ce2 O22 93.49(15) . . y
O41 Ce2 O43 124.15(15) . . y
O22 Ce2 O43 73.52(14) . . y
O41 Ce2 O34 136.57(15) . 1_556 y
O22 Ce2 O34 129.91(15) . 1_556 y
O43 Ce2 O34 75.27(15) . 1_556 y
O41 Ce2 O52 72.96(16) . . y
O22 Ce2 O52 139.05(17) . . y
O43 Ce2 O52 145.89(16) . . y
O34 Ce2 O52 73.69(17) 1_556 . y
O41 Ce2 O53 138.55(17) . . y
O22 Ce2 O53 74.54(15) . . y
O43 Ce2 O53 90.93(17) . . y
O34 Ce2 O53 67.80(15) 1_556 . y
O52 Ce2 O53 90.25(17) . . y
O41 Ce2 O51 74.50(17) . . y
O22 Ce2 O51 140.22(15) . . y
O43 Ce2 O51 82.22(15) . . y
O34 Ce2 O51 70.27(16) 1_556 . y
O52 Ce2 O51 74.30(17) . . y
O53 Ce2 O51 137.88(16) . . y
O41 Ce2 N41 61.95(15) . . y
O22 Ce2 N41 72.00(15) . . y
O43 Ce2 N41 62.37(14) . . y
O34 Ce2 N41 123.71(15) 1_556 . y
O52 Ce2 N41 127.36(15) . . y
O53 Ce2 N41 141.83(16) . . y
O51 Ce2 N41 68.88(14) . . y
O41 Ce2 O54B 74.1(4) . . y
O22 Ce2 O54B 75.5(4) . . y
O43 Ce2 O54B 144.7(3) . . y
O34 Ce2 O54B 113.9(5) 1_556 . y
O52 Ce2 O54B 63.7(4) . . y
O53 Ce2 O54B 64.5(4) . . y
O51 Ce2 O54B 133.1(3) . . y
N41 Ce2 O54B 122.2(5) . . y
O41 Ce2 O54A 64.5(3) . . y
O22 Ce2 O54A 62.3(4) . . y
O43 Ce2 O54A 135.7(4) . . y
O34 Ce2 O54A 131.9(5) 1_556 . y
O52 Ce2 O54A 77.2(4) . . y
O53 Ce2 O54A 75.0(4) . . y
O51 Ce2 O54A 135.3(2) . . y
N41 Ce2 O54A 104.4(5) . . y
O54B Ce2 O54A 18.4(3) . . y
N11 C11 C12 121.7(5) . . ?
N11 C11 C17 112.7(5) . . ?
C12 C11 C17 125.6(5) . . ?
C13 C12 C11 118.4(6) . . ?
C12 C13 C14 120.0(6) . . ?
C13 C14 C15 118.7(6) . . ?
N11 C15 C14 121.2(5) . . ?
N11 C15 C16 114.0(5) . . ?
C14 C15 C16 124.7(5) . . ?
O14 C16 O13 126.0(5) . . ?
O14 C16 C15 119.7(5) . . ?
O13 C16 C15 114.3(4) . . ?
O12 C17 O11 126.3(6) . . ?
O12 C17 C11 118.8(6) . . ?
O11 C17 C11 114.9(5) . . ?
N21 C21 C22 121.4(5) . . ?
N21 C21 C27 113.1(4) . . ?
C22 C21 C27 125.5(5) . . ?
C21 C22 C23 118.3(5) . . ?
C24 C23 C22 120.0(5) . . ?
C23 C24 C25 118.4(5) . . ?
N21 C25 C24 121.4(5) . . ?
N21 C25 C26 113.7(5) . . ?
C24 C25 C26 124.9(5) . . ?
O24 C26 O23 125.9(5) . . ?
O24 C26 C25 119.5(5) . . ?
O23 C26 C25 114.6(5) . . ?
O22 C27 O21 125.6(5) . . ?
O22 C27 C21 119.6(5) . . ?
O21 C27 C21 114.7(4) . . ?
N31 C31 C32 121.9(6) . . ?
N31 C31 C37 113.8(5) . . ?
C32 C31 C37 124.3(5) . . ?
C33 C32 C31 117.6(6) . . ?
C34 C33 C32 120.5(6) . . ?
C33 C34 C35 118.6(6) . . ?
N31 C35 C34 121.4(6) . . ?
N31 C35 C36 113.7(5) . . ?
C34 C35 C36 124.9(5) . . ?
O34 C36 O33 125.7(6) . . ?
O34 C36 C35 118.2(5) . . ?
O33 C36 C35 116.1(5) . . ?
O32 C37 O31 125.1(6) . . ?
O32 C37 C31 120.1(6) . . ?
O31 C37 C31 114.8(5) . . ?
N41 C41 C42 121.9(6) . . ?
N41 C41 C47 113.4(6) . . ?
C42 C41 C47 124.7(6) . . ?
C41 C42 C43 118.5(7) . . ?
C44 C43 C42 119.0(7) . . ?
C45 C44 C43 119.0(6) . . ?
N41 C45 C44 122.2(6) . . ?
N41 C45 C46 113.8(5) . . ?
C44 C45 C46 124.0(6) . . ?
O43 C46 O44 124.8(6) . . ?
O43 C46 C45 117.8(5) . . ?
O44 C46 C45 117.4(6) . . ?
O41 C47 O42 124.9(6) . . ?
O41 C47 C41 117.3(6) . . ?
O42 C47 C41 117.8(7) . . ?
C15 N11 C11 119.9(5) . . ?
C15 N11 Ce1 119.3(4) . . ?
C11 N11 Ce1 120.8(4) . . ?
C25 N21 C21 120.5(4) . . ?
C25 N21 Ce1 119.7(3) . . ?
C21 N21 Ce1 119.7(3) . . ?
C31 N31 C35 120.0(5) . . ?
C31 N31 Ce1 119.9(3) . . ?
C35 N31 Ce1 119.8(3) . . ?
C45 N41 C41 119.4(5) . . ?
C45 N41 Ce2 120.3(4) . . ?
C41 N41 Ce2 120.2(4) . . ?
C17 O11 Ce1 127.5(4) . . ?
C16 O13 Ce1 127.8(3) . . ?
C27 O21 Ce1 128.1(3) . . ?
C27 O22 Ce2 164.7(4) . . ?
C26 O23 Ce1 125.5(3) . . ?
C37 O31 Ce1 128.0(4) . . ?
C36 O33 Ce1 126.6(4) . . ?
C36 O34 Ce2 143.7(4) . 1_554 ?
C47 O41 Ce2 127.0(4) . . ?
C46 O43 Ce2 124.9(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 O13 2.316(4) . y
Ce1 O21 2.342(3) . y
Ce1 O11 2.344(4) . y
Ce1 O31 2.381(4) . y
Ce1 O23 2.389(4) . y
Ce1 O33 2.407(4) . y
Ce1 N11 2.488(4) . y
Ce1 N21 2.522(4) . y
Ce1 N31 2.538(4) . y
Ce2 O41 2.465(4) . y
Ce2 O22 2.473(4) . y
Ce2 O43 2.491(4) . y
Ce2 O34 2.493(4) 1_556 y
Ce2 O52 2.529(4) . y
Ce2 O53 2.537(5) . y
Ce2 O51 2.594(4) . y
Ce2 N41 2.600(5) . y
Ce2 O54B 2.612(9) . y
Ce2 O54A 2.714(11) . y
C11 N11 1.340(7) . ?
C11 C12 1.386(9) . ?
C11 C17 1.501(8) . ?
C12 C13 1.369(10) . ?
C13 C14 1.382(10) . ?
C14 C15 1.385(8) . ?
C15 N11 1.333(7) . ?
C15 C16 1.499(8) . ?
C16 O14 1.230(6) . ?
C16 O13 1.278(7) . ?
C17 O12 1.236(8) . ?
C17 O11 1.277(8) . ?
C21 N21 1.336(6) . ?
C21 C22 1.383(7) . ?
C21 C27 1.512(7) . ?
C22 C23 1.387(8) . ?
C23 C24 1.374(9) . ?
C24 C25 1.395(8) . ?
C25 N21 1.323(7) . ?
C25 C26 1.512(7) . ?
C26 O24 1.225(7) . ?
C26 O23 1.255(7) . ?
C27 O22 1.226(6) . ?
C27 O21 1.268(6) . ?
C31 N31 1.335(7) . ?
C31 C32 1.391(8) . ?
C31 C37 1.506(8) . ?
C32 C33 1.388(10) . ?
C33 C34 1.371(10) . ?
C34 C35 1.387(8) . ?
C35 N31 1.338(7) . ?
C35 C36 1.502(8) . ?
C36 O34 1.235(6) . ?
C36 O33 1.260(7) . ?
C37 O32 1.218(7) . ?
C37 O31 1.270(7) . ?
C41 N41 1.335(8) . ?
C41 C42 1.381(9) . ?
C41 C47 1.510(9) . ?
C42 C43 1.393(11) . ?
C43 C44 1.380(11) . ?
C44 C45 1.371(9) . ?
C45 N41 1.334(7) . ?
C45 C46 1.511(9) . ?
C46 O43 1.253(7) . ?
C46 O44 1.254(7) . ?
C47 O41 1.233(8) . ?
C47 O42 1.269(8) . ?
O34 Ce2 2.493(4) 1_554 ?
