#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:13:03 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179562 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/31/4503101.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_4503101
loop_
_publ_author_name
'Prasad, T. K.'
'Rajasekharan, M. V.'
_publ_section_title
;
 Solvent Dependent Crystallization of Isomeric Chain Coordination Polymers
 in the Ce-Zn/Cd-dipic System
;
_journal_issue                   4
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1346
_journal_paper_doi               10.1021/cg070349z
_journal_volume                  8
_journal_year                    2008
_chemical_formula_sum            'C63 H91 Cd2 Ce3 N9 O67'
_chemical_formula_weight         2691.61
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.3640(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.4100(9)
_cell_length_b                   10.5921(7)
_cell_length_c                   34.730(2)
_cell_measurement_reflns_used    8089
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.1
_cell_measurement_theta_min      3.1
_cell_volume                     4918.7(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, L. J. (1997)'
_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 0.998
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0984
_diffrn_reflns_av_sigmaI/netI    0.0482
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            56067
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    1.903
_exptl_absorpt_correction_T_max  0.646
_exptl_absorpt_correction_T_min  0.427
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.817
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             2676
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.23
_refine_diff_density_max         1.901
_refine_diff_density_min         -0.951
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     638
_refine_ls_number_reflns         11930
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0477
_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)+(0.0783P)²+7.6055P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1327
_refine_ls_wR_factor_ref         0.1369
_reflns_number_gt                10587
_reflns_number_total             11930
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg070349z-file003.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        4918.7(6)
_cod_original_sg_symbol_H-M      P2/n
_cod_database_code               4503101
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'
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 0.257897(14) 0.623140(19) 0.561700(6) 0.03270(8) Uani 1 1 d . . .
Ce2 Ce 0.7500 0.66810(3) 0.7500 0.03812(9) Uani 1 2 d S . .
Cd1 Cd 0.0000 1.0000 0.5000 0.05257(13) Uani 1 2 d S . .
Cd2 Cd 0.5000 1.0000 0.5000 0.05462(14) Uani 1 2 d S . .
C11 C 0.0478(3) 0.7248(4) 0.60075(12) 0.0403(8) Uani 1 1 d . . .
C12 C -0.0297(4) 0.7347(6) 0.62477(15) 0.0581(12) Uani 1 1 d . . .
H12 H -0.0780 0.7974 0.6210 0.070 Uiso 1 1 calc R . .
C13 C -0.0330(5) 0.6478(7) 0.65468(17) 0.0730(17) Uani 1 1 d . . .
H13 H -0.0847 0.6508 0.6710 0.088 Uiso 1 1 calc R . .
C14 C 0.0393(5) 0.5590(7) 0.65985(15) 0.0671(15) Uani 1 1 d . . .
H14 H 0.0377 0.5010 0.6799 0.081 Uiso 1 1 calc R . .
C15 C 0.1156(3) 0.5548(5) 0.63521(13) 0.0488(10) Uani 1 1 d . . .
C16 C 0.2007(4) 0.4624(6) 0.63721(16) 0.0615(13) Uani 1 1 d . . .
C17 C 0.0596(3) 0.8077(4) 0.56639(12) 0.0391(8) Uani 1 1 d . . .
C21 C 0.4783(4) 0.6997(5) 0.60915(13) 0.0476(10) Uani 1 1 d . . .
C22 C 0.5804(4) 0.7063(5) 0.61906(16) 0.0597(13) Uani 1 1 d . . .
H22 H 0.6062 0.7640 0.6374 0.072 Uiso 1 1 calc R . .
C23 C 0.6429(4) 0.6247(6) 0.60106(19) 0.0664(15) Uani 1 1 d . . .
H23 H 0.7116 0.6272 0.6072 0.080 Uiso 1 1 calc R . .
C24 C 0.6034(3) 0.5414(5) 0.57453(17) 0.0584(12) Uani 1 1 d . . .
H24 H 0.6446 0.4869 0.5620 0.070 Uiso 1 1 calc R . .
C25 C 0.5011(3) 0.5385(4) 0.56629(13) 0.0427(9) Uani 1 1 d . . .
C26 C 0.4465(3) 0.4483(4) 0.53808(13) 0.0438(9) Uani 1 1 d . . .
C27 C 0.4010(4) 0.7833(5) 0.62555(15) 0.0588(12) Uani 1 1 d . . .
C31 C 0.2517(3) 0.7170(4) 0.46801(11) 0.0356(7) Uani 1 1 d . . .
C32 C 0.2237(3) 0.7250(5) 0.42926(13) 0.0456(9) Uani 1 1 d . . .
H32 H 0.2516 0.7860 0.4141 0.055 Uiso 1 1 calc R . .
C33 C 0.1532(4) 0.6408(5) 0.41306(14) 0.0522(11) Uani 1 1 d . . .
H33 H 0.1324 0.6451 0.3869 0.063 Uiso 1 1 calc R . .
C34 C 0.1146(3) 0.5505(5) 0.43636(13) 0.0473(10) Uani 1 1 d . . .
H34 H 0.0674 0.4929 0.4262 0.057 Uiso 1 1 calc R . .
C35 C 0.1468(3) 0.5471(4) 0.47480(12) 0.0373(8) Uani 1 1 d . . .
C36 C 0.1118(3) 0.4527(4) 0.50371(13) 0.0401(8) Uani 1 1 d . . .
C37 C 0.3274(3) 0.8006(4) 0.49003(12) 0.0365(8) Uani 1 1 d . . .
C41 C 0.5276(4) 0.5725(6) 0.70788(16) 0.0631(14) Uani 1 1 d . . .
C42 C 0.4571(6) 0.5031(8) 0.6861(2) 0.087(2) Uani 1 1 d . . .
H42 H 0.3894 0.5217 0.6866 0.105 Uiso 1 1 calc R . .
C43 C 0.4867(7) 0.4105(9) 0.6647(3) 0.101(3) Uani 1 1 d . . .
H43 H 0.4392 0.3650 0.6495 0.122 Uiso 1 1 calc R . .
C44 C 0.5861(7) 0.3783(6) 0.66409(19) 0.086(2) Uani 1 1 d . . .
H44 H 0.6062 0.3112 0.6492 0.104 Uiso 1 1 calc R . .
C45 C 0.6554(5) 0.4503(5) 0.68656(13) 0.0578(12) Uani 1 1 d . . .
C46 C 0.7668(5) 0.4311(5) 0.69047(13) 0.0579(13) Uani 1 1 d . . .
C47 C 0.9951(4) 0.6810(7) 0.76601(18) 0.0711(16) Uani 1 1 d . . .
C51 C 0.7526(6) 0.9655(5) 0.71650(16) 0.0712(17) Uani 1 1 d . . .
C52 C 0.7534(11) 1.0947(7) 0.7146(2) 0.138(5) Uani 1 1 d . . .
H52 H 0.7560 1.1375 0.6914 0.165 Uiso 1 1 calc R . .
C53 C 0.7500 1.1588(10) 0.7500 0.166(9) Uani 1 2 d S . .
H53 H 0.7500 1.2466 0.7500 0.199 Uiso 1 2 calc SR . .
C57 C 0.7554(4) 0.8815(5) 0.68196(14) 0.0556(12) Uani 1 1 d . . .
N11 N 0.1176(3) 0.6376(3) 0.60596(10) 0.0388(7) Uani 1 1 d . . .
N21 N 0.4399(3) 0.6179(3) 0.58288(10) 0.0403(7) Uani 1 1 d . . .
N31 N 0.2131(2) 0.6300(3) 0.49041(9) 0.0330(6) Uani 1 1 d . . .
N41 N 0.6249(3) 0.5460(4) 0.70735(11) 0.0509(9) Uani 1 1 d . . .
N51 N 0.7500 0.9038(5) 0.7500 0.0510(13) Uani 1 2 d S . .
O11 O 0.1381(2) 0.7872(3) 0.54893(8) 0.0413(6) Uani 1 1 d . . .
O12 O -0.0037(2) 0.8896(3) 0.55715(10) 0.0506(7) Uani 1 1 d . . .
O13 O 0.2651(2) 0.4794(3) 0.61296(10) 0.0540(8) Uani 1 1 d . . .
O14 O 0.2054(5) 0.3800(6) 0.66182(18) 0.114(2) Uani 1 1 d . . .
O21 O 0.3125(2) 0.7691(3) 0.61024(10) 0.0525(8) Uani 1 1 d . . .
O22 O 0.4279(4) 0.8554(6) 0.65177(17) 0.1042(19) Uani 1 1 d . . .
O23 O 0.3515(2) 0.4634(3) 0.53430(10) 0.0465(7) Uani 1 1 d . . .
O24 O 0.4936(3) 0.3669(3) 0.52210(12) 0.0610(9) Uani 1 1 d . . .
O31 O 0.3400(2) 0.7801(3) 0.52586(8) 0.0401(6) Uani 1 1 d . . .
O32 O 0.3708(2) 0.8828(3) 0.47204(10) 0.0470(7) Uani 1 1 d . . .
O33 O 0.1406(2) 0.4742(3) 0.53859(9) 0.0436(6) Uani 1 1 d . . .
O34 O 0.0588(3) 0.3642(3) 0.49176(11) 0.0553(8) Uani 1 1 d . . .
O41 O 0.8154(3) 0.5066(3) 0.71380(10) 0.0556(8) Uani 1 1 d . . .
O42 O 0.8049(4) 0.3454(4) 0.67307(13) 0.0845(14) Uani 1 1 d . . .
O43 O 0.9196(3) 0.7338(4) 0.75026(11) 0.0627(9) Uani 1 1 d . . .
O44 O 1.0829(4) 0.7092(7) 0.76161(19) 0.117(2) Uani 1 1 d . . .
O51 O 0.7518(3) 0.7648(3) 0.68901(9) 0.0495(7) Uani 1 1 d . . .
O52 O 0.7582(4) 0.9289(5) 0.64982(11) 0.0843(14) Uani 1 1 d . . .
O61 O -0.0092(3) 1.1757(3) 0.53482(11) 0.0608(9) Uani 1 1 d . . .
H61A H 0.1879 1.0782 0.5202 0.079 Uiso 1 1 d R . .
H61B H 0.2098 0.9394 0.5100 0.079 Uiso 1 1 d R . .
O62 O 0.1712(3) 1.0187(4) 0.50555(16) 0.0809(13) Uani 1 1 d . . .
H62A H 0.0105 1.2466 0.5265 0.105 Uiso 1 1 d R . .
H62B H 0.0186 1.1803 0.5576 0.105 Uiso 1 1 d R . .
O63 O 0.5809(3) 0.8267(4) 0.52142(15) 0.0774(12) Uani 1 1 d . . .
H63A H 0.6119 0.7792 0.5081 0.101 Uiso 1 1 d R . .
H63B H 0.6196 0.8518 0.5390 0.101 Uiso 1 1 d R . .
O64 O 0.4281(4) 1.0172(5) 0.55774(14) 0.0808(12) Uani 1 1 d . . .
H64A H 0.3738 1.0004 0.5664 0.105 Uiso 1 1 d R . .
H64B H 0.4404 1.0898 0.5747 0.105 Uiso 1 1 d R . .
O1W O 0.2687(4) 1.2028(5) 0.55539(19) 0.1064(19) Uani 1 1 d . . .
H1A H 0.2194 1.2355 0.5714 0.138 Uiso 1 1 d R . .
H1B H 0.2999 1.2597 0.5419 0.138 Uiso 1 1 d R . .
O2W O 0.7588(5) 0.8673(8) 0.56740(18) 0.145(3) Uani 1 1 d . . .
H2A H 0.7463 0.8884 0.5897 0.188 Uiso 1 1 d R . .
H2B H 0.8022 0.9153 0.5612 0.188 Uiso 1 1 d R . .
O3W O 0.1864(6) 0.9505(8) 0.6400(3) 0.159(3) Uani 1 1 d . . .
H3B H 0.2400 0.9919 0.6497 0.207 Uiso 1 1 d R . .
H3A H 0.2100 0.8819 0.6297 0.207 Uiso 1 1 d R . .
O4W O 0.0725(10) 1.1583(9) 0.6091(3) 0.218(6) Uani 1 1 d . . .
H4B H 0.0584 1.2207 0.6216 0.284 Uiso 1 1 d R . .
H4A H 0.0984 1.1207 0.6292 0.284 Uiso 1 1 d R . .
O5W O 0.5818(7) 1.0888(9) 0.6185(3) 0.169(3) Uani 1 1 d . . .
H5B H 0.5253 1.0493 0.6310 0.220 Uiso 1 1 d R . .
H5A H 0.6330 1.0351 0.6284 0.220 Uiso 1 1 d R . .
O6W O 0.9819(13) 0.201(2) 0.6788(7) 0.46(2) Uani 1 1 d . . .
H6A H 0.9936 0.1267 0.6876 0.593 Uiso 1 1 d R . .
H6B H 0.9327 0.2271 0.6725 0.593 Uiso 1 1 d R . .
O7WA O 1.1909(5) 0.9588(6) 0.71199(18) 0.0865(16) Uiso 0.80 1 d P A 1
O7WB O 1.2500 1.0802(10) 0.7500 0.109(3) Uiso 0.92 2 d SP B 2
O7WC O 1.1573(5) 0.8970(8) 0.7434(2) 0.065(2) Uiso 0.90 1 d P C 3
O7WE O 1.0256(12) 0.9361(17) 0.7086(5) 0.235(6) Uiso 0.87 1 d P D 4
O7WD O 1.3175(18) 0.988(2) 0.6902(7) 0.321(10) Uiso 0.90 1 d P E 5
O7WF O 1.2315(15) 0.795(2) 0.7056(6) 0.242(8) Uiso 0.70 1 d P F 6
O7WG O 1.3539(19) 0.959(2) 0.7183(8) 0.147(7) Uiso 0.37 1 d P G 7
O7WH O 1.1656(9) 0.8649(14) 0.7498(4) 0.029(3) Uiso 0.25 1 d P H 8
O7WI O 1.1584(8) 0.9163(12) 0.7519(3) 0.019(2) Uiso 0.25 1 d P I 9
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'
Cd Cd -0.8075 1.2024 '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
O33 Ce1 O13 78.99(12) . .
O33 Ce1 O23 74.96(11) . .
O13 Ce1 O23 81.20(12) . .
O33 Ce1 O21 148.71(11) . .
O13 Ce1 O21 83.71(13) . .
O23 Ce1 O21 127.86(11) . .
O33 Ce1 O11 90.09(11) . .
O13 Ce1 O11 127.17(11) . .
O23 Ce1 O11 145.29(11) . .
O21 Ce1 O11 79.85(11) . .
O33 Ce1 O31 128.08(10) . .
O13 Ce1 O31 148.61(11) . .
O23 Ce1 O31 90.49(11) . .
O21 Ce1 O31 77.68(11) . .
O11 Ce1 O31 74.16(10) . .
O33 Ce1 N21 134.98(11) . .
O13 Ce1 N21 77.19(12) . .
O23 Ce1 N21 64.07(11) . .
O21 Ce1 N21 63.97(12) . .
O11 Ce1 N21 134.49(11) . .
O31 Ce1 N21 71.99(11) . .
O33 Ce1 N31 64.75(10) . .
O13 Ce1 N31 139.85(12) . .
O23 Ce1 N31 73.50(11) . .
O21 Ce1 N31 136.44(12) . .
O11 Ce1 N31 71.78(10) . .
O31 Ce1 N31 63.33(10) . .
N21 Ce1 N31 116.60(11) . .
O33 Ce1 N11 74.66(11) . .
O13 Ce1 N11 64.24(12) . .
O23 Ce1 N11 137.42(12) . .
O21 Ce1 N11 74.36(11) . .
O11 Ce1 N11 63.02(10) . .
O31 Ce1 N11 131.92(11) . .
N21 Ce1 N11 125.42(11) . .
N31 Ce1 N11 117.83(11) . .
O41 Ce2 O41 85.70(18) . 2_656
O41 Ce2 O51 78.73(12) . .
O41 Ce2 O51 146.47(12) 2_656 .
O41 Ce2 O51 146.47(12) . 2_656
O41 Ce2 O51 78.73(12) 2_656 2_656
O51 Ce2 O51 128.41(16) . 2_656
O41 Ce2 O43 127.68(14) . 2_656
O41 Ce2 O43 79.50(14) 2_656 2_656
O51 Ce2 O43 86.81(13) . 2_656
O51 Ce2 O43 78.52(13) 2_656 2_656
O41 Ce2 O43 79.50(14) . .
O41 Ce2 O43 127.68(14) 2_656 .
O51 Ce2 O43 78.52(13) . .
O51 Ce2 O43 86.81(13) 2_656 .
O43 Ce2 O43 146.0(2) 2_656 .
O41 Ce2 N51 137.15(9) . .
O41 Ce2 N51 137.15(9) 2_656 .
O51 Ce2 N51 64.20(8) . .
O51 Ce2 N51 64.20(8) 2_656 .
O43 Ce2 N51 72.98(11) 2_656 .
O43 Ce2 N51 72.98(11) . .
O41 Ce2 N41 64.28(14) . .
O41 Ce2 N41 71.24(13) 2_656 .
O51 Ce2 N41 75.25(12) . .
O51 Ce2 N41 134.67(13) 2_656 .
O43 Ce2 N41 63.43(14) 2_656 .
O43 Ce2 N41 138.49(14) . .
N51 Ce2 N41 121.01(10) . .
O41 Ce2 N41 71.24(12) . 2_656
O41 Ce2 N41 64.28(14) 2_656 2_656
O51 Ce2 N41 134.67(13) . 2_656
O51 Ce2 N41 75.25(11) 2_656 2_656
O43 Ce2 N41 138.49(14) 2_656 2_656
O43 Ce2 N41 63.43(14) . 2_656
N51 Ce2 N41 121.01(10) . 2_656
N41 Ce2 N41 118.0(2) . 2_656
O61 Cd1 O61 180.00(17) 3_576 .
O61 Cd1 O62 88.80(16) 3_576 3_576
O61 Cd1 O62 91.20(16) . 3_576
O61 Cd1 O62 91.20(16) 3_576 .
O61 Cd1 O62 88.80(16) . .
O62 Cd1 O62 180.0(3) 3_576 .
O61 Cd1 O12 87.17(13) 3_576 3_576
O61 Cd1 O12 92.83(13) . 3_576
O62 Cd1 O12 93.34(16) 3_576 3_576
O62 Cd1 O12 86.66(16) . 3_576
O61 Cd1 O12 92.83(13) 3_576 .
O61 Cd1 O12 87.17(13) . .
O62 Cd1 O12 86.66(16) 3_576 .
O62 Cd1 O12 93.34(16) . .
O12 Cd1 O12 180.000(1) 3_576 .
O63 Cd2 O63 180.0(2) 3_676 .
O63 Cd2 O32 88.36(13) 3_676 .
O63 Cd2 O32 91.64(13) . .
O63 Cd2 O32 91.64(13) 3_676 3_676
O63 Cd2 O32 88.36(13) . 3_676
O32 Cd2 O32 180.00(15) . 3_676
O63 Cd2 O64 90.00(19) 3_676 3_676
O63 Cd2 O64 90.00(19) . 3_676
O32 Cd2 O64 86.62(15) . 3_676
O32 Cd2 O64 93.38(15) 3_676 3_676
O63 Cd2 O64 90.00(19) 3_676 .
O63 Cd2 O64 90.00(19) . .
O32 Cd2 O64 93.38(15) . .
O32 Cd2 O64 86.62(15) 3_676 .
O64 Cd2 O64 180.000(1) 3_676 .
N11 C11 C12 121.9(4) . .
N11 C11 C17 113.8(3) . .
C12 C11 C17 124.4(4) . .
C11 C12 C13 117.9(5) . .
C14 C13 C12 119.7(5) . .
C13 C14 C15 119.7(5) . .
N11 C15 C14 120.4(5) . .
N11 C15 C16 113.7(4) . .
C14 C15 C16 126.0(5) . .
O14 C16 O13 124.6(6) . .
O14 C16 C15 119.8(6) . .
O13 C16 C15 115.6(4) . .
O12 C17 O11 124.9(4) . .
O12 C17 C11 120.3(4) . .
O11 C17 C11 114.8(3) . .
N21 C21 C22 121.6(5) . .
N21 C21 C27 113.5(4) . .
C22 C21 C27 124.8(5) . .
C23 C22 C21 118.4(5) . .
C24 C23 C22 119.7(5) . .
C23 C24 C25 119.1(5) . .
N21 C25 C24 122.0(5) . .
N21 C25 C26 113.2(3) . .
C24 C25 C26 124.9(4) . .
O24 C26 O23 125.7(4) . .
O24 C26 C25 119.7(4) . .
O23 C26 C25 114.6(4) . .
O22 C27 O21 126.8(6) . .
O22 C27 C21 118.4(5) . .
O21 C27 C21 114.8(4) . .
N31 C31 C32 121.7(4) . .
N31 C31 C37 112.6(3) . .
C32 C31 C37 125.7(4) . .
C31 C32 C33 119.0(4) . .
C34 C33 C32 118.9(4) . .
C35 C34 C33 119.0(4) . .
N31 C35 C34 121.9(4) . .
N31 C35 C36 113.3(3) . .
C34 C35 C36 124.8(4) . .
O34 C36 O33 126.0(4) . .
O34 C36 C35 118.6(4) . .
O33 C36 C35 115.4(3) . .
O32 C37 O31 125.7(4) . .
O32 C37 C31 118.6(4) . .
O31 C37 C31 115.7(3) . .
N41 C41 C42 120.7(7) . .
N41 C41 C47 114.2(5) . 2_656
C42 C41 C47 125.1(6) . 2_656
C43 C42 C41 119.1(8) . .
C42 C43 C44 122.0(7) . .
C43 C44 C45 117.4(7) . .
N41 C45 C44 120.2(6) . .
N41 C45 C46 113.5(4) . .
C44 C45 C46 126.3(6) . .
O42 C46 O41 124.4(6) . .
O42 C46 C45 120.3(6) . .
O41 C46 C45 115.3(4) . .
O44 C47 O43 126.0(7) . .
O44 C47 C41 119.7(6) . 2_656
O43 C47 C41 114.3(5) . 2_656
N51 C51 C52 122.0(6) . .
N51 C51 C57 114.3(5) . .
C52 C51 C57 123.7(5) . .
C51 C52 C53 116.1(7) . .
C52 C53 C52 122.3(9) . 2_656
O52 C57 O51 125.6(5) . .
O52 C57 C51 119.3(5) . .
O51 C57 C51 115.0(4) . .
C11 N11 C15 120.4(4) . .
C11 N11 Ce1 120.9(3) . .
C15 N11 Ce1 118.7(3) . .
C21 N21 C25 119.1(4) . .
C21 N21 Ce1 120.3(3) . .
C25 N21 Ce1 120.4(3) . .
C35 N31 C31 119.5(3) . .
C35 N31 Ce1 119.0(3) . .
C31 N31 Ce1 121.4(2) . .
C45 N41 C41 120.6(5) . .
C45 N41 Ce2 119.7(4) . .
C41 N41 Ce2 119.5(4) . .
C51 N51 C51 121.5(7) . 2_656
C51 N51 Ce2 119.2(3) . .
C51 N51 Ce2 119.2(3) 2_656 .
C17 O11 Ce1 127.3(3) . .
C17 O12 Cd1 121.2(3) . .
C16 O13 Ce1 127.5(3) . .
C27 O21 Ce1 127.2(3) . .
C26 O23 Ce1 127.3(3) . .
C37 O31 Ce1 126.8(2) . .
C37 O32 Cd2 122.4(3) . .
C36 O33 Ce1 127.0(3) . .
C46 O41 Ce2 127.2(3) . .
C47 O43 Ce2 128.0(4) . .
C57 O51 Ce2 127.2(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ce1 O33 2.327(3) .
Ce1 O13 2.339(3) .
Ce1 O23 2.351(3) .
Ce1 O21 2.362(3) .
Ce1 O11 2.385(3) .
Ce1 O31 2.395(3) .
Ce1 N21 2.496(3) .
Ce1 N31 2.504(3) .
Ce1 N11 2.523(3) .
Ce2 O41 2.333(3) .
Ce2 O41 2.333(3) 2_656
Ce2 O51 2.355(3) .
Ce2 O51 2.355(3) 2_656
Ce2 O43 2.378(3) 2_656
Ce2 O43 2.378(4) .
Ce2 N51 2.497(6) .
Ce2 N41 2.510(4) .
Ce2 N41 2.510(4) 2_656
Cd1 O61 2.228(3) 3_576
Cd1 O61 2.228(3) .
Cd1 O62 2.298(4) 3_576
Cd1 O62 2.298(4) .
Cd1 O12 2.308(3) 3_576
Cd1 O12 2.308(3) .
Cd2 O63 2.231(4) 3_676
Cd2 O63 2.231(4) .
Cd2 O32 2.287(3) .
Cd2 O32 2.287(3) 3_676
Cd2 O64 2.297(5) 3_676
Cd2 O64 2.297(4) .
C11 N11 1.318(6) .
C11 C12 1.385(6) .
C11 C17 1.500(6) .
C12 C13 1.391(9) .
C13 C14 1.354(10) .
C14 C15 1.384(7) .
C15 N11 1.343(5) .
C15 C16 1.501(8) .
C16 O14 1.219(6) .
C16 O13 1.264(7) .
C17 O12 1.238(5) .
C17 O11 1.274(5) .
C21 N21 1.333(6) .
C21 C22 1.388(7) .
C21 C27 1.508(7) .
C22 C23 1.385(9) .
C23 C24 1.354(8) .
C24 C25 1.380(6) .
C25 N21 1.336(6) .
C25 C26 1.516(6) .
C26 O24 1.227(5) .
C26 O23 1.280(5) .
C27 O22 1.221(6) .
C27 O21 1.272(6) .
C31 N31 1.336(5) .
C31 C32 1.372(6) .
C31 C37 1.510(5) .
C32 C33 1.388(7) .
C33 C34 1.379(7) .
C34 C35 1.372(6) .
C35 N31 1.335(5) .
C35 C36 1.516(6) .
C36 O34 1.230(5) .
C36 O33 1.264(5) .
C37 O32 1.242(5) .
C37 O31 1.262(5) .
C41 N41 1.337(7) .
C41 C42 1.378(8) .
C41 C47 1.509(10) 2_656
C42 C43 1.310(13) .
C43 C44 1.377(13) .
C44 C45 1.395(8) .
C45 N41 1.326(7) .
C45 C46 1.504(9) .
C46 O42 1.223(6) .
C46 O41 1.281(6) .
C47 O44 1.236(7) .
C47 O43 1.245(7) .
C47 C41 1.509(10) 2_656
C51 N51 1.337(6) .
C51 C52 1.370(9) .
C51 C57 1.496(8) .
C52 C53 1.407(9) .
C53 C52 1.407(9) 2_656
C57 O52 1.227(6) .
C57 O51 1.261(6) .
N51 C51 1.337(6) 2_656
