#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:29:12 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179330 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/27/4322734.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_4322734
loop_
_publ_author_name
'G. Swarnabala'
'M. V. Rajasekharan'
_publ_section_title
;
 [Ca(dipicH2)(OH2)3][Ce(dipic)3].5H2O: A One-Dimensional Coordination
 Polymer with Alternating CeN3O6 and CaNO7 Polyhedra (dipicH2 =
 Pyridine-2,6-dicarboxylic Acid)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1483
_journal_page_last               1485
_journal_paper_doi               10.1021/ic971261l
_journal_volume                  37
_journal_year                    1998
_chemical_formula_analytical     'C28 H30 Ca Ce N4 O24'
_chemical_formula_structural     '[Ca(dipicH2)(OH2)3][Ce(dipic)3].5H2O'
_chemical_formula_sum            'C28 H30 Ca Ce N4 O24'
_chemical_formula_weight         986.76
_chemical_name_systematic
; 
(Pyridine-2,6-dicarboxylic acid)triaquocalcium(II) tris(pyridine-
2,6-dicarboxylato)cerate(IV) pentahydrate 
;
_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
_cell_angle_alpha                95.63(2)
_cell_angle_beta                 103.73(2)
_cell_angle_gamma                113.83(2)
_cell_formula_units_Z            2
_cell_length_a                   11.234(2)
_cell_length_b                   12.719(4)
_cell_length_c                   16.142(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.94
_cell_measurement_theta_min      10.11
_cell_volume                     2000.1(10)
_computing_cell_refinement       'CAD-4 system'
_computing_data_collection       'CAD-4 system'
_computing_data_reduction        'CAD-4 system'
_computing_molecular_graphics    ORTEP
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf Nonius CAD-4'
_diffrn_measurement_method       omega-2theta
_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  0.0087
_diffrn_reflns_av_sigmaI/netI    0.0145
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7411
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         2.06
_diffrn_standards_decay_%        0.
_diffrn_standards_interval_time  '60 min'
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.359
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.783
_exptl_absorpt_correction_type   'empirical (psi-scan)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_description       rhombic
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.702
_refine_diff_density_min         -0.956
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.117
_refine_ls_goodness_of_fit_obs   1.130
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     586
_refine_ls_number_reflns         6924
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.124
_refine_ls_restrained_S_obs      1.130
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_obs          0.0376
_refine_ls_shift/esd_max         -0.007
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0786P)²+4.1342P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1225
_refine_ls_wR_factor_obs         0.1196
_reflns_number_observed          6637
_reflns_number_total             7021
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic971261l.cif
_cod_data_source_block           ca5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to the
built-in table from CIF Core dictionary named 'cif_core.dic' version
2.4.1 from 2010-06-29 (18 times).

'_geom_angle_publ_flag' value 'Y'
changed to 'y' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (82
times).

Automatic conversion script
Id: cif_fix_values 1673 2011-04-08 12:14:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0786P)^2^+4.1342P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0786P)^2^+4.1342P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2000.1(8)
_cod_database_code               4322734
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Ce Ce 0.11050(2) 0.26934(2) 0.242356(13) 0.02346(11) Uani 1 d . .
O1 O -0.0789(3) 0.0844(3) 0.1916(2) 0.0338(7) Uani 1 d . .
O2 O -0.2781(3) -0.0554(3) 0.1920(2) 0.0410(8) Uani 1 d . .
O3 O 0.1343(3) 0.4325(3) 0.3365(2) 0.0369(7) Uani 1 d . .
O4 O 0.0616(4) 0.5361(3) 0.4119(3) 0.0610(11) Uani 1 d . .
N1 N -0.0912(3) 0.2439(3) 0.2949(2) 0.0276(7) Uani 1 d . .
C1 C -0.1885(4) 0.0461(4) 0.2139(3) 0.0288(9) Uani 1 d . .
C2 C -0.2013(4) 0.1387(4) 0.2722(3) 0.0299(9) Uani 1 d . .
C3 C -0.3139(5) 0.1214(4) 0.2996(3) 0.0415(11) Uani 1 d . .
HC3 H -0.3901(5) 0.0485(4) 0.2829(3) 0.050 Uiso 1 calc R .
C4 C -0.3102(6) 0.2164(5) 0.3530(4) 0.0518(14) Uani 1 d . .
HC4 H -0.3850(6) 0.2079(5) 0.3719(4) 0.062 Uiso 1 calc R .
C5 C -0.1945(5) 0.3237(5) 0.3780(3) 0.0446(12) Uani 1 d . .
HC5 H -0.1894(5) 0.3873(5) 0.4150(3) 0.054 Uiso 1 calc R .
C6 C -0.0876(5) 0.3337(4) 0.3468(3) 0.0329(9) Uani 1 d . .
C7 C 0.0453(5) 0.4443(4) 0.3675(3) 0.0374(10) Uani 1 d . .
O5 O -0.0183(3) 0.3359(3) 0.1443(2) 0.0357(7) Uani 1 d . .
O6 O -0.1167(4) 0.3539(4) 0.0131(3) 0.0515(9) Uani 1 d . .
O7 O 0.2228(3) 0.1575(3) 0.2086(2) 0.0391(7) Uani 1 d . .
O8 O 0.2808(4) 0.0541(4) 0.1218(3) 0.0586(11) Uani 1 d . .
N2 N 0.0860(3) 0.2116(3) 0.0830(2) 0.0280(7) Uani 1 d . .
C8 C -0.0468(5) 0.3176(4) 0.0615(3) 0.0339(10) Uani 1 d . .
C9 C 0.0118(4) 0.2440(4) 0.0231(3) 0.0326(9) Uani 1 d . .
C10 C -0.0079(6) 0.2116(5) -0.0652(3) 0.0462(12) Uani 1 d . .
HC10 H -0.0618(6) 0.2333(5) -0.1065(3) 0.055 Uiso 1 calc R .
C11 C 0.0562(6) 0.1450(5) -0.0904(3) 0.0499(14) Uani 1 d . .
HC11 H 0.0466(6) 0.1229(5) -0.1491(3) 0.060 Uiso 1 calc R .
C12 C 0.1329(5) 0.1124(4) -0.0285(3) 0.0440(12) Uani 1 d . .
HC12 H 0.1760(5) 0.0684(4) -0.0445(3) 0.053 Uiso 1 calc R .
C13 C 0.1451(5) 0.1466(4) 0.0587(3) 0.0343(10) Uani 1 d . .
C14 C 0.2227(5) 0.1156(4) 0.1336(3) 0.0364(10) Uani 1 d . .
O9 O 0.2891(3) 0.4307(3) 0.2151(2) 0.0333(7) Uani 1 d . .
O10 O 0.4946(4) 0.5854(3) 0.2589(3) 0.0535(10) Uani 1 d . .
O11 O 0.1269(3) 0.1796(3) 0.3644(2) 0.0415(8) Uani 1 d . .
O12 O 0.2372(5) 0.1575(5) 0.4908(3) 0.0780(15) Uani 1 d . .
N3 N 0.3435(4) 0.3500(3) 0.3539(2) 0.0301(8) Uani 1 d . .
C15 C 0.2344(6) 0.2047(5) 0.4279(3) 0.0445(12) Uani 1 d . .
C16 C 0.3627(5) 0.3005(4) 0.4221(3) 0.0358(10) Uani 1 d . .
C17 C 0.4903(6) 0.3373(5) 0.4816(3) 0.0450(12) Uani 1 d . .
HC17 H 0.5021(6) 0.3011(5) 0.5282(3) 0.054 Uiso 1 calc R .
C18 C 0.6009(5) 0.4301(5) 0.4697(3) 0.0475(13) Uani 1 d . .
HC18 H 0.6881(5) 0.4563(5) 0.5081(3) 0.057 Uiso 1 calc R .
C19 C 0.5800(5) 0.4830(5) 0.4004(3) 0.0419(11) Uani 1 d . .
HC19 H 0.6524(5) 0.5458(5) 0.3921(3) 0.050 Uiso 1 calc R .
C20 C 0.4497(4) 0.4407(4) 0.3440(3) 0.0312(9) Uani 1 d . .
C21 C 0.4104(5) 0.4920(4) 0.2670(3) 0.0332(10) Uani 1 d . .
Ca Ca -0.45803(9) -0.23701(8) 0.20183(6) 0.0337(2) Uani 1 d . .
OW1 O -0.7047(4) -0.3702(4) 0.1414(3) 0.0647(12) Uani 1 d D .
HW1A H -0.7181(75) -0.4447(47) 0.1526(49) 0.084 Uiso 1 d D .
HW1B H -0.7716(64) -0.3659(63) 0.0969(41) 0.084 Uiso 1 d D .
OW2 O -0.5251(7) -0.1648(5) 0.3176(4) 0.090(2) Uani 1 d D .
HW2A H -0.4745(74) -0.2177(70) 0.3276(63) 0.117 Uiso 1 d D .
HW2B H -0.6236(52) -0.2400(60) 0.3076(62) 0.117 Uiso 1 d D .
OW3 O -0.2611(5) -0.1893(5) 0.3240(3) 0.086(2) Uani 1 d D .
HW3A H -0.2686(84) -0.2119(77) 0.3731(41) 0.111 Uiso 1 d D .
HW3B H -0.1737(59) -0.1471(74) 0.3183(56) 0.111 Uiso 1 d D .
O13 O -0.3509(4) -0.3429(3) 0.1303(2) 0.0449(8) Uani 1 d . .
O14 O -0.3278(4) -0.4220(3) 0.0084(3) 0.0524(10) Uani 1 d . .
HO14 H -0.2643(72) -0.4419(60) 0.0562(46) 0.068 Uiso 1 d . .
O15 O -0.5800(4) -0.1208(3) 0.1298(2) 0.0428(8) Uani 1 d . .
O16 O -0.6681(4) -0.0706(3) 0.0095(3) 0.0487(9) Uani 1 d . .
HO16 H -0.6745(71) -0.0323(61) 0.0526(46) 0.063 Uiso 1 d . .
N4 N -0.4994(4) -0.2514(3) 0.0387(2) 0.0291(7) Uani 1 d . .
C22 C -0.3743(5) -0.3637(4) 0.0502(3) 0.0362(10) Uani 1 d . .
C23 C -0.4597(4) -0.3176(4) -0.0065(3) 0.0325(9) Uani 1 d . .
C24 C -0.4922(6) -0.3397(5) -0.0960(4) 0.0469(12) Uani 1 d . .
HC24 H -0.4644(6) -0.3879(5) -0.1253(4) 0.056 Uiso 1 calc R .
C25 C -0.5667(7) -0.2889(6) -0.1413(4) 0.0562(15) Uani 1 d . .
HC25 H -0.5901(7) -0.3021(6) -0.2019(4) 0.067 Uiso 1 calc R .
C26 C -0.6063(6) -0.2180(5) -0.0955(4) 0.0498(13) Uani 1 d . .
HC26 H -0.6557(6) -0.1818(5) -0.1246(4) 0.060 Uiso 1 calc R .
C27 C -0.5711(5) -0.2021(4) -0.0060(3) 0.0339(10) Uani 1 d . .
C28 C -0.6076(5) -0.1272(4) 0.0521(3) 0.0367(10) Uani 1 d . .
OW4 O -0.1615(6) -0.4755(5) 0.1037(4) 0.085(2) Uani 1 d D .
HW4A H -0.0682(65) -0.4419(75) 0.1559(41) 0.111 Uiso 1 d D .
HW4B H -0.1338(85) -0.5228(70) 0.0661(45) 0.111 Uiso 1 d D .
OW5 O -0.0922(6) 0.6518(6) 0.4452(4) 0.092(2) Uani 1 d D .
HW5A H -0.0117(69) 0.6383(86) 0.4433(54) 0.119 Uiso 1 d D .
HW5B H -0.1269(88) 0.6517(86) 0.3754(34) 0.119 Uiso 1 d D .
OW6 O -0.2069(10) -0.4322(8) 0.2611(5) 0.079(3) Uani 0.60 d P .
OW7 O -0.0684(10) 0.1078(9) 0.4811(7) 0.073(3) Uani 0.50 d P .
OW8 O 0.3660(13) -0.0014(9) 0.5163(7) 0.086(3) Uani 0.50 d P .
OW9 O 0.0145(10) -0.0806(8) 0.3299(7) 0.085(3) Uani 0.50 d P .
OW10 O 0.3337(12) 0.0083(13) 0.3074(10) 0.117(5) Uani 0.50 d P .
OW11 O 0.2734(13) 0.7463(11) 0.3975(12) 0.093(5) Uani 0.40 d P .
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'
Ca Ca 0.2262 0.3064 '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
O3 Ce O1 127.48(11) . . y
O3 Ce O5 80.45(12) . . y
O1 Ce O5 86.25(12) . . y
O3 Ce O7 144.18(12) . . y
O1 Ce O7 81.52(11) . . y
O5 Ce O7 127.03(11) . . y
O3 Ce O11 87.73(12) . . y
O1 Ce O11 76.84(12) . . y
O5 Ce O11 147.14(12) . . y
O7 Ce O11 78.48(12) . . y
O3 Ce O9 76.36(11) . . y
O1 Ce O9 149.87(11) . . y
O5 Ce O9 79.65(11) . . y
O7 Ce O9 85.93(11) . . y
O11 Ce O9 127.20(11) . . y
O3 Ce N1 63.83(11) . . y
O1 Ce N1 63.65(11) . . y
O5 Ce N1 74.57(11) . . y
O7 Ce N1 138.66(12) . . y
O11 Ce N1 72.70(12) . . y
O9 Ce N1 135.25(11) . . y
O3 Ce N2 137.06(12) . . y
O1 Ce N2 75.07(11) . . y
O5 Ce N2 63.60(11) . . y
O7 Ce N2 63.44(12) . . y
O11 Ce N2 135.18(12) . . y
O9 Ce N2 74.81(11) . . y
N1 Ce N2 122.14(11) . . y
O3 Ce N3 73.39(12) . . y
O1 Ce N3 134.88(12) . . y
O5 Ce N3 138.87(12) . . y
O7 Ce N3 70.87(12) . . y
O11 Ce N3 63.39(12) . . y
O9 Ce N3 63.83(11) . . y
N1 Ce N3 118.59(11) . . y
N2 Ce N3 119.24(12) . . y
C1 O1 Ce 128.5(3) . . y
C1 O2 Ca 159.0(3) . . y
C7 O3 Ce 128.2(3) . . y
C6 N1 C2 120.0(4) . . ?
C6 N1 Ce 120.1(3) . . y
C2 N1 Ce 119.9(3) . . y
O2 C1 O1 125.6(4) . . ?
O2 C1 C2 120.4(4) . . ?
O1 C1 C2 114.1(4) . . ?
N1 C2 C3 121.6(4) . . ?
N1 C2 C1 113.4(4) . . ?
C3 C2 C1 125.0(4) . . ?
C2 C3 C4 118.1(5) . . ?
C5 C4 C3 119.8(5) . . ?
C6 C5 C4 118.3(5) . . ?
N1 C6 C5 122.2(4) . . ?
N1 C6 C7 112.8(4) . . ?
C5 C6 C7 125.0(4) . . ?
O4 C7 O3 124.8(5) . . ?
O4 C7 C6 120.3(4) . . ?
O3 C7 C6 114.9(4) . . ?
C8 O5 Ce 128.4(3) . . y
C14 O7 Ce 128.2(3) . . y
C9 N2 C13 120.1(4) . . ?
C9 N2 Ce 119.9(3) . . y
C13 N2 Ce 120.0(3) . . y
O6 C8 O5 125.5(5) . . ?
O6 C8 C9 119.8(4) . . ?
O5 C8 C9 114.7(4) . . ?
N2 C9 C10 122.0(5) . . ?
N2 C9 C8 113.4(4) . . ?
C10 C9 C8 124.6(4) . . ?
C9 C10 C11 117.6(5) . . ?
C12 C11 C10 120.0(5) . . ?
C11 C12 C13 118.6(5) . . ?
N2 C13 C12 121.5(5) . . ?
N2 C13 C14 113.5(4) . . ?
C12 C13 C14 125.0(4) . . ?
O8 C14 O7 123.8(5) . . ?
O8 C14 C13 121.4(5) . . ?
O7 C14 C13 114.8(4) . . ?
C21 O9 Ce 126.3(3) . . y
C21 O10 Ca 148.8(3) . 1_665 y
C15 O11 Ce 127.4(3) . . y
C16 N3 C20 119.5(4) . . ?
C16 N3 Ce 120.3(3) . . y
C20 N3 Ce 120.2(3) . . y
O12 C15 O11 125.0(5) . . ?
O12 C15 C16 120.0(5) . . ?
O11 C15 C16 114.9(4) . . ?
N3 C16 C17 122.0(5) . . ?
N3 C16 C15 113.8(4) . . ?
C17 C16 C15 124.2(5) . . ?
C16 C17 C18 118.1(5) . . ?
C19 C18 C17 119.7(5) . . ?
C20 C19 C18 118.5(5) . . ?
N3 C20 C19 122.2(4) . . ?
N3 C20 C21 113.3(4) . . ?
C19 C20 C21 124.5(4) . . ?
O10 C21 O9 125.8(5) . . ?
O10 C21 C20 119.0(4) . . ?
O9 C21 C20 115.2(4) . . ?
OW3 Ca OW2 79.8(2) . . y
OW3 Ca O2 73.04(15) . . y
OW2 Ca O2 100.7(2) . . y
OW3 Ca O10 74.4(2) . 1_445 y
OW2 Ca O10 87.1(2) . 1_445 y
O2 Ca O10 144.51(12) . 1_445 y
OW3 Ca OW1 142.4(2) . . y
OW2 Ca OW1 83.5(2) . . y
O2 Ca OW1 143.66(14) . . y
O10 Ca OW1 71.24(13) 1_445 . y
OW3 Ca O13 81.9(2) . . y
OW2 Ca O13 157.1(2) . . y
O2 Ca O13 86.96(12) . . y
O10 Ca O13 74.71(14) 1_445 . y
OW1 Ca O13 103.2(2) . . y
OW3 Ca N4 134.4(2) . . y
OW2 Ca N4 139.1(2) . . y
O2 Ca N4 76.12(12) . . y
O10 Ca N4 119.40(14) 1_445 . y
OW1 Ca N4 77.55(15) . . y
O13 Ca N4 63.64(12) . . y
OW3 Ca O15 135.1(2) . . y
OW2 Ca O15 76.9(2) . . y
O2 Ca O15 74.28(12) . . y
O10 Ca O15 140.84(13) 1_445 . y
OW1 Ca O15 71.57(13) . . y
O13 Ca O15 126.04(12) . . y
N4 Ca O15 62.85(11) . . y
C22 O13 Ca 121.5(3) . . y
C28 O15 Ca 120.7(3) . . y
C23 N4 C27 117.6(4) . . ?
C23 N4 Ca 120.3(3) . . y
C27 N4 Ca 121.8(3) . . y
O13 C22 O14 125.1(5) . . ?
O13 C22 C23 120.5(4) . . ?
O14 C22 C23 114.4(4) . . ?
N4 C23 C24 123.2(5) . . ?
N4 C23 C22 113.3(4) . . ?
C24 C23 C22 123.5(4) . . ?
C23 C24 C25 118.5(5) . . ?
C24 C25 C26 119.1(5) . . ?
C27 C26 C25 118.5(5) . . ?
N4 C27 C26 123.0(4) . . ?
N4 C27 C28 112.8(4) . . ?
C26 C27 C28 124.2(4) . . ?
O15 C28 O16 125.3(5) . . ?
O15 C28 C27 121.5(4) . . ?
O16 C28 C27 113.2(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ce O3 2.330(3) . y
Ce O1 2.341(3) . y
Ce O5 2.341(3) . y
Ce O7 2.353(3) . y
Ce O11 2.378(3) . y
Ce O9 2.388(3) . y
Ce N1 2.516(3) . y
Ce N2 2.522(3) . y
Ce N3 2.526(4) . y
O1 C1 1.282(5) . ?
O2 C1 1.223(5) . ?
O2 Ca 2.429(3) . y
O3 C7 1.271(6) . ?
O4 C7 1.229(6) . ?
N1 C6 1.329(6) . ?
N1 C2 1.344(6) . ?
C1 C2 1.508(6) . ?
C2 C3 1.380(6) . ?
C3 C4 1.394(7) . ?
C4 C5 1.387(8) . ?
C5 C6 1.374(7) . ?
C6 C7 1.515(6) . ?
O5 C8 1.272(6) . ?
O6 C8 1.230(6) . ?
O7 C14 1.272(6) . ?
O8 C14 1.233(6) . ?
N2 C9 1.331(6) . ?
N2 C13 1.335(6) . ?
C8 C9 1.507(7) . ?
C9 C10 1.383(7) . ?
C10 C11 1.402(8) . ?
C11 C12 1.368(9) . ?
C12 C13 1.388(7) . ?
C13 C14 1.499(7) . ?
O9 C21 1.281(6) . ?
O10 C21 1.227(6) . ?
O10 Ca 2.429(4) 1_665 y
O11 C15 1.284(6) . ?
O12 C15 1.229(6) . ?
N3 C16 1.337(6) . ?
N3 C20 1.340(6) . ?
C15 C16 1.497(7) . ?
C16 C17 1.383(7) . ?
C17 C18 1.395(8) . ?
C18 C19 1.381(8) . ?
C19 C20 1.377(7) . ?
C20 C21 1.515(7) . ?
Ca OW3 2.400(5) . y
Ca OW2 2.407(5) . y
Ca O10 2.429(4) 1_445 y
Ca OW1 2.470(4) . y
Ca O13 2.501(4) . y
Ca N4 2.537(4) . y
Ca O15 2.575(4) . y
O13 C22 1.236(6) . ?
O14 C22 1.288(6) . ?
O15 C28 1.204(6) . ?
O16 C28 1.313(6) . ?
N4 C23 1.334(6) . ?
N4 C27 1.335(6) . ?
C22 C23 1.497(7) . ?
C23 C24 1.374(7) . ?
C24 C25 1.376(8) . ?
C25 C26 1.380(8) . ?
C26 C27 1.375(7) . ?
C27 C28 1.510(7) . ?
