#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:39:43 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180480 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/49/7214907.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_7214907
loop_
_publ_author_name
'Thuéry, Pierre'
_publ_section_title
;
 Supramolecular assemblies built from lanthanide ammoniocarboxylates and
 cucurbit[6]uril
;
_journal_issue                   23
_journal_name_full               CrystEngComm
_journal_page_first              8128
_journal_paper_doi               10.1039/c2ce25915j
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C84 H144 Ce2 N56 O69'
_chemical_formula_weight         3322.79
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 127.1909(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   34.5703(11)
_cell_length_b                   21.2363(6)
_cell_length_c                   21.7315(5)
_cell_measurement_reflns_used    173673
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.70
_cell_measurement_theta_min      2.68
_cell_volume                     12709.4(7)
_computing_cell_refinement       'HKL2000 (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'HKL2000 (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008); PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
'Nonius Kappa-CCD area-detector diffractometer'
_diffrn_measurement_method
'two φ and four ω scans with 2° steps (416 frames)'
_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  0.0312
_diffrn_reflns_av_sigmaI/netI    0.0403
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            173673
_diffrn_reflns_theta_full        28.70
_diffrn_reflns_theta_max         28.70
_diffrn_reflns_theta_min         2.68
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.837
_exptl_absorpt_correction_T_max  0.882
_exptl_absorpt_correction_T_min  0.687
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.737
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             6832
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.840
_refine_diff_density_min         -1.537
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1100
_refine_ls_number_reflns         16369
_refine_ls_number_restraints     484
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0552
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1018P)²+59.4823P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1641
_refine_ls_wR_factor_ref         0.1713
_reflns_number_gt                13649
_reflns_number_total             16369
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25915j.txt
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7214907
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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
Ce Ce 0.698214(7) 0.330521(9) 0.025001(11) 0.01926(8) Uani 1 1 d .
O1 O 0.73382(11) 0.23125(13) 0.05960(17) 0.0269(6) Uani 1 1 d .
O2 O 0.76669(10) 0.15112(13) 0.04126(16) 0.0258(5) Uani 1 1 d .
O3 O 0.63728(10) 0.25083(13) 0.01974(16) 0.0252(5) Uani 1 1 d .
O4 O 0.62231(11) 0.03287(13) 0.18849(17) 0.0299(6) Uani 1 1 d .
O5 O 0.72899(10) 0.31475(13) 0.16695(15) 0.0246(5) Uani 1 1 d .
O6 O 0.73030(11) 0.08124(13) 0.34080(17) 0.0292(6) Uani 1 1 d .
O7 O 0.84098(10) 0.23196(13) 0.20770(15) 0.0247(5) Uani 1 1 d .
O8 O 0.85870(12) 0.02958(14) 0.42291(18) 0.0324(6) Uani 1 1 d .
O9 O 0.86278(10) 0.11222(12) 0.10633(15) 0.0245(5) Uani 1 1 d .
O10 O 0.86707(14) -0.07670(15) 0.3267(2) 0.0387(7) Uani 1 1 d .
O11 O 0.76916(11) 0.05556(12) -0.04967(16) 0.0255(6) Uani 1 1 d .
O12 O 0.74946(14) -0.12553(14) 0.1538(2) 0.0373(7) Uani 1 1 d .
O13 O 0.65640(10) 0.13034(12) -0.08009(16) 0.0251(6) Uani 1 1 d .
O14 O 0.63045(12) -0.08185(14) 0.08330(19) 0.0327(6) Uani 1 1 d .
O15 O 0.79014(10) 0.34437(13) 0.13249(16) 0.0237(5) Uani 1 1 d .
H15A H 0.7998 0.3102 0.1501 0.028 Uiso 1 1 d R
H15B H 0.8008 0.3534 0.1097 0.028 Uiso 1 1 d R
O16 O 0.64756(11) 0.26123(12) -0.09404(15) 0.0253(6) Uani 1 1 d .
H16A H 0.6555 0.2686 -0.1210 0.030 Uiso 1 1 d R
H16B H 0.6537 0.2213 -0.0812 0.030 Uiso 1 1 d R
O17 O 0.64281(11) 0.39690(13) 0.04073(16) 0.0264(6) Uani 1 1 d .
H17A H 0.6501 0.4293 0.0721 0.032 Uiso 1 1 d R
H17B H 0.6130 0.3926 0.0218 0.032 Uiso 1 1 d R
O18 O 0.66955(18) 0.2360(2) 0.3960(3) 0.0205(9) Uani 0.50 1 d PDU
O19 O 0.7485(3) 0.2290(3) 0.4554(4) 0.0346(12) Uani 0.50 1 d PDU
O20 O 0.7238(3) 0.2647(3) 0.5182(4) 0.0397(13) Uani 0.50 1 d PDU
O21 O 0.5385(2) -0.0871(3) 0.1276(4) 0.1011(15) Uani 1 1 d DU
O22 O 0.6065(2) -0.1160(3) 0.2046(4) 0.1038(15) Uani 1 1 d DU
O23 O 0.5829(4) -0.0591(6) 0.2519(6) 0.0956(18) Uani 0.50 1 d PDU
O24 O 0.5610(4) -0.1891(6) 0.1037(7) 0.096(2) Uani 0.50 1 d PDU
O25 O 0.5580(7) -0.0129(10) 0.2436(13) 0.0839(18) Uani 0.25 1 d PDU
O26 O 0.5137(7) 0.0559(11) 0.1500(11) 0.0844(19) Uani 0.25 1 d PDU
O27 O 0.5662(7) 0.0868(10) 0.2541(12) 0.0853(19) Uani 0.25 1 d PDU
O28 O 0.4936(7) 0.1069(9) 0.0671(12) 0.0781(19) Uani 0.25 1 d PDU
O29 O 0.4559(7) 0.1299(11) 0.1113(12) 0.081(2) Uani 0.25 1 d PDU
O30 O 0.4590(7) 0.1898(11) 0.0323(12) 0.085(2) Uani 0.25 1 d PDU
O31 O 0.4845(4) 0.4203(6) 0.0556(6) 0.081(3) Uani 0.50 1 d PD
O32 O 0.5170(4) 0.3808(5) 0.1685(4) 0.072(3) Uani 0.50 1 d PD
O33 O 0.5333(5) 0.3433(6) 0.0946(8) 0.091(3) Uani 0.50 1 d PD
O34 O 0.4835(5) 0.4351(6) 0.0964(10) 0.102(4) Uani 0.50 1 d PDU
O35 O 0.4726(5) 0.3366(4) 0.0764(6) 0.072(3) Uani 0.50 1 d PD
O36 O 0.4412(6) 0.3891(9) 0.1221(10) 0.133(6) Uani 0.50 1 d PDU
O37 O 0.5491(3) 0.3710(4) -0.0164(5) 0.0475(17) Uani 0.50 1 d P
O38 O 0.4916(3) -0.2653(3) 0.0801(3) 0.0921(19) Uani 1 1 d .
O39 O 0.5372(3) 0.3582(6) 0.0357(6) 0.076(3) Uani 0.50 1 d P
O40 O 0.4338(4) 0.3464(5) 0.1614(8) 0.080(3) Uani 0.50 1 d PU
O41 O 0.5960(4) 0.2502(5) 0.4254(8) 0.194(5) Uani 1 1 d .
O42 O 0.5145(5) -0.2146(5) 0.2214(5) 0.084(3) Uani 0.50 1 d PU
O43 O 0.5574(2) 0.2627(3) 0.2233(4) 0.0977(19) Uani 1 1 d .
O44 O 0.45219(19) -0.3010(3) 0.1582(3) 0.0884(17) Uani 1 1 d .
O45 O 0.5000 -0.0911(3) 0.2500 0.077(2) Uani 1 2 d S
O46 O 0.4492(3) 0.5443(5) 0.0932(5) 0.147(3) Uani 1 1 d U
O47 O 0.5000 0.5813(3) 0.2500 0.085(3) Uani 1 2 d S
O48 O 0.5635(4) 0.1551(4) 0.2933(6) 0.061(2) Uani 0.50 1 d P
N1 N 0.69760(15) -0.05460(18) 0.2494(2) 0.0360(8) Uani 1 1 d .
H1A H 0.6816 -0.0239 0.2517 0.043 Uiso 1 1 d R
H1B H 0.6777 -0.0713 0.2028 0.043 Uiso 1 1 d R
H1C H 0.7055 -0.0821 0.2852 0.043 Uiso 1 1 d R
N2 N 0.59224(13) 0.16338(15) 0.00492(19) 0.0235(6) Uani 1 1 d .
N3 N 0.61771(12) 0.22913(15) 0.10193(19) 0.0241(6) Uani 1 1 d .
N4 N 0.61397(13) 0.14060(15) 0.17062(19) 0.0267(7) Uani 1 1 d .
N5 N 0.57959(13) 0.07901(15) 0.06777(19) 0.0268(7) Uani 1 1 d .
N6 N 0.69210(12) 0.27034(15) 0.21628(18) 0.0236(6) Uani 1 1 d .
N7 N 0.77193(12) 0.26126(15) 0.28318(18) 0.0225(6) Uani 1 1 d .
N8 N 0.77303(13) 0.17089(14) 0.3541(2) 0.0239(6) Uani 1 1 d .
N9 N 0.69246(13) 0.17546(14) 0.2808(2) 0.0237(6) Uani 1 1 d .
N10 N 0.84813(12) 0.21964(15) 0.31962(18) 0.0231(6) Uani 1 1 d .
N11 N 0.89411(12) 0.16028(15) 0.30249(18) 0.0227(6) Uani 1 1 d .
N12 N 0.90444(14) 0.08174(17) 0.3936(2) 0.0303(7) Uani 1 1 d .
N13 N 0.85355(13) 0.13648(16) 0.4024(2) 0.0272(7) Uani 1 1 d .
N14 N 0.90209(12) 0.07939(15) 0.23271(18) 0.0239(6) Uani 1 1 d .
N15 N 0.87607(13) 0.00745(15) 0.14108(19) 0.0254(7) Uani 1 1 d .
N16 N 0.87108(15) -0.06358(17) 0.2252(2) 0.0329(8) Uani 1 1 d .
N17 N 0.91387(13) 0.00044(17) 0.3259(2) 0.0293(7) Uani 1 1 d .
N18 N 0.80244(13) -0.03409(15) 0.02534(19) 0.0251(7) Uani 1 1 d .
N19 N 0.72262(13) -0.01982(15) -0.0449(2) 0.0257(7) Uani 1 1 d .
N20 N 0.71399(15) -0.10075(16) 0.0265(2) 0.0309(7) Uani 1 1 d .
N21 N 0.79439(14) -0.09877(17) 0.1111(2) 0.0312(8) Uani 1 1 d .
N22 N 0.64694(13) 0.02254(15) -0.0799(2) 0.0254(7) Uani 1 1 d .
N23 N 0.60129(12) 0.08566(15) -0.06632(19) 0.0236(6) Uani 1 1 d .
N24 N 0.59051(13) 0.00113(16) -0.00179(19) 0.0263(7) Uani 1 1 d .
N25 N 0.63592(15) -0.06153(17) -0.0154(2) 0.0341(8) Uani 1 1 d .
N26 N 0.7136(2) 0.2436(3) 0.4561(3) 0.0318(12) Uani 0.50 1 d PDU
N27 N 0.5752(3) -0.0841(6) 0.1953(6) 0.0887(18) Uani 0.50 1 d PDU
N28 N 0.5695(4) -0.1340(5) 0.1409(7) 0.099(2) Uani 0.50 1 d PDU
N29 N 0.5420(7) 0.0400(9) 0.2172(11) 0.0810(19) Uani 0.25 1 d PDU
N30 N 0.4732(7) 0.1477(10) 0.0793(13) 0.078(2) Uani 0.25 1 d PDU
N31 N 0.5102(4) 0.3806(5) 0.1056(5) 0.058(3) Uani 0.50 1 d PD
N32 N 0.4655(4) 0.3867(5) 0.0980(6) 0.071(3) Uani 0.50 1 d PD
C1 C 0.74798(13) 0.17543(17) 0.0701(2) 0.0207(7) Uani 1 1 d .
C2 C 0.74209(15) 0.13508(18) 0.1219(2) 0.0244(7) Uani 1 1 d .
H2A H 0.7534 0.1588 0.1682 0.029 Uiso 1 1 calc R
H2B H 0.7078 0.1264 0.0951 0.029 Uiso 1 1 calc R
C3 C 0.76947(18) 0.0730(2) 0.1454(3) 0.0356(10) Uani 1 1 d .
H3A H 0.8012 0.0806 0.1579 0.043 Uiso 1 1 calc R
H3B H 0.7521 0.0446 0.1015 0.043 Uiso 1 1 calc R
C4 C 0.77635(17) 0.0405(2) 0.2144(3) 0.0379(10) Uani 1 1 d .
H4A H 0.7989 0.0058 0.2309 0.045 Uiso 1 1 calc R
H4B H 0.7911 0.0703 0.2568 0.045 Uiso 1 1 calc R
C5 C 0.72996(16) 0.01539(19) 0.1988(2) 0.0294(8) Uani 1 1 d .
H5A H 0.7106 -0.0060 0.1493 0.035 Uiso 1 1 calc R
H5B H 0.7110 0.0500 0.1969 0.035 Uiso 1 1 calc R
C6 C 0.74269(17) -0.0305(2) 0.2628(3) 0.0305(8) Uani 1 1 d .
H6A H 0.7611 -0.0656 0.2640 0.037 Uiso 1 1 calc R
H6B H 0.7627 -0.0094 0.3124 0.037 Uiso 1 1 calc R
C7 C 0.61770(13) 0.21735(18) 0.0402(2) 0.0224(7) Uani 1 1 d .
C8 C 0.56679(14) 0.14174(17) 0.0357(2) 0.0228(7) Uani 1 1 d .
H8 H 0.5316 0.1467 -0.0022 0.027 Uiso 1 1 calc R
C9 C 0.58773(14) 0.18507(18) 0.1068(2) 0.0240(7) Uani 1 1 d .
H9 H 0.5619 0.2066 0.1049 0.029 Uiso 1 1 calc R
C10 C 0.60728(14) 0.07930(18) 0.1465(2) 0.0251(7) Uani 1 1 d .
C11 C 0.64217(14) 0.28296(17) 0.1519(2) 0.0227(7) Uani 1 1 d .
H11A H 0.6413 0.3174 0.1217 0.027 Uiso 1 1 calc R
H11B H 0.6247 0.2963 0.1715 0.027 Uiso 1 1 calc R
C12 C 0.64352(15) 0.15748(19) 0.2513(2) 0.0257(8) Uani 1 1 d .
H12A H 0.6451 0.1220 0.2809 0.031 Uiso 1 1 calc R
H12B H 0.6283 0.1923 0.2583 0.031 Uiso 1 1 calc R
C13 C 0.73094(14) 0.28453(17) 0.2171(2) 0.0224(7) Uani 1 1 d .
C14 C 0.70696(14) 0.24021(17) 0.2878(2) 0.0224(7) Uani 1 1 d .
H14 H 0.6972 0.2653 0.3142 0.027 Uiso 1 1 calc R
C15 C 0.76264(14) 0.23666(18) 0.3360(2) 0.0236(7) Uani 1 1 d .
H15 H 0.7786 0.2623 0.3829 0.028 Uiso 1 1 calc R
C16 C 0.73192(15) 0.13668(18) 0.3266(2) 0.0243(7) Uani 1 1 d .
C17 C 0.82089(14) 0.27539(17) 0.3105(2) 0.0232(7) Uani 1 1 d .
H17C H 0.8378 0.2969 0.3598 0.028 Uiso 1 1 calc R
H17D H 0.8196 0.3037 0.2742 0.028 Uiso 1 1 calc R
C18 C 0.82031(15) 0.1489(2) 0.4200(2) 0.0261(8) Uani 1 1 d .
H18A H 0.8345 0.1804 0.4605 0.031 Uiso 1 1 calc R
H18B H 0.8160 0.1107 0.4397 0.031 Uiso 1 1 calc R
C19 C 0.85944(14) 0.20635(17) 0.2709(2) 0.0217(7) Uani 1 1 d .
C20 C 0.87874(14) 0.18449(19) 0.3918(2) 0.0239(7) Uani 1 1 d .
H20 H 0.8973 0.2127 0.4366 0.029 Uiso 1 1 calc R
C21 C 0.91267(14) 0.14545(19) 0.3819(2) 0.0251(7) Uani 1 1 d .
H21 H 0.9468 0.1578 0.4194 0.030 Uiso 1 1 calc R
C22 C 0.87069(15) 0.07700(19) 0.4073(2) 0.0266(8) Uani 1 1 d .
C23 C 0.91782(14) 0.14010(18) 0.2692(2) 0.0231(7) Uani 1 1 d .
H23A H 0.9116 0.1710 0.2313 0.028 Uiso 1 1 calc R
H23B H 0.9526 0.1388 0.3096 0.028 Uiso 1 1 calc R
C24 C 0.93223(16) 0.0280(2) 0.3990(2) 0.0304(9) Uani 1 1 d .
H24A H 0.9655 0.0411 0.4241 0.037 Uiso 1 1 calc R
H24B H 0.9325 -0.0038 0.4313 0.037 Uiso 1 1 calc R
C25 C 0.87867(14) 0.07053(18) 0.1556(2) 0.0232(7) Uani 1 1 d .
C26 C 0.92566(15) 0.02104(18) 0.2760(2) 0.0258(8) Uani 1 1 d .
H26 H 0.9609 0.0227 0.3036 0.031 Uiso 1 1 calc R
C27 C 0.90181(16) -0.02943(19) 0.2115(2) 0.0278(8) Uani 1 1 d .
H27 H 0.9261 -0.0570 0.2159 0.033 Uiso 1 1 calc R
C28 C 0.88209(17) -0.04893(19) 0.2956(3) 0.0304(9) Uani 1 1 d .
C29 C 0.85322(15) -0.01828(18) 0.0651(2) 0.0264(8) Uani 1 1 d .
H29A H 0.8706 -0.0559 0.0694 0.032 Uiso 1 1 calc R
H29B H 0.8557 0.0121 0.0343 0.032 Uiso 1 1 calc R
C30 C 0.84123(18) -0.11648(19) 0.1805(3) 0.0336(9) Uani 1 1 d .
H30A H 0.8364 -0.1423 0.2122 0.040 Uiso 1 1 calc R
H30B H 0.8581 -0.1418 0.1665 0.040 Uiso 1 1 calc R
C31 C 0.76487(15) 0.00557(17) -0.0254(2) 0.0238(7) Uani 1 1 d .
C32 C 0.78532(16) -0.09212(18) 0.0368(2) 0.0270(8) Uani 1 1 d .
H32 H 0.7966 -0.1291 0.0248 0.032 Uiso 1 1 calc R
C33 C 0.72936(16) -0.08529(18) -0.0206(2) 0.0275(8) Uani 1 1 d .
H33 H 0.7153 -0.1141 -0.0645 0.033 Uiso 1 1 calc R
C34 C 0.75243(17) -0.10939(18) 0.1028(3) 0.0301(9) Uani 1 1 d .
C35 C 0.67533(15) 0.00457(18) -0.1062(2) 0.0260(8) Uani 1 1 d .
H35A H 0.6577 -0.0272 -0.1462 0.031 Uiso 1 1 calc R
H35B H 0.6793 0.0410 -0.1288 0.031 Uiso 1 1 calc R
C36 C 0.66437(18) -0.11577(19) -0.0051(3) 0.0351(10) Uani 1 1 d .
H36A H 0.6490 -0.1363 -0.0547 0.042 Uiso 1 1 calc R
H36B H 0.6645 -0.1453 0.0290 0.042 Uiso 1 1 calc R
C37 C 0.63671(14) 0.08384(18) -0.0758(2) 0.0232(7) Uani 1 1 d .
C38 C 0.61350(16) -0.02034(18) -0.0816(2) 0.0276(8) Uani 1 1 d .
H38 H 0.5939 -0.0440 -0.1302 0.033 Uiso 1 1 calc R
C39 C 0.58164(14) 0.02340(17) -0.0720(2) 0.0239(7) Uani 1 1 d .
H39 H 0.5472 0.0204 -0.1162 0.029 Uiso 1 1 calc R
C40 C 0.62005(15) -0.05022(19) 0.0280(2) 0.0272(8) Uani 1 1 d .
C41 C 0.57770(14) 0.14337(18) -0.0698(2) 0.0238(7) Uani 1 1 d .
H41A H 0.5854 0.1764 -0.0917 0.029 Uiso 1 1 calc R
H41B H 0.5428 0.1372 -0.1039 0.029 Uiso 1 1 calc R
C42 C 0.56183(15) 0.02151(18) 0.0232(2) 0.0254(7) Uani 1 1 d .
H42A H 0.5285 0.0278 -0.0219 0.030 Uiso 1 1 calc R
H42B H 0.5620 -0.0115 0.0541 0.030 Uiso 1 1 calc 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
O1 Ce O2 88.88(10) . 7_655
O1 Ce O16 73.04(9) . .
O2 Ce O16 76.78(9) 7_655 .
O1 Ce O17 138.43(9) . .
O2 Ce O17 132.66(9) 7_655 .
O16 Ce O17 110.12(9) . .
O1 Ce O15 71.89(9) . .
O2 Ce O15 74.53(9) 7_655 .
O16 Ce O15 134.53(9) . .
O17 Ce O15 115.29(9) . .
O1 Ce O11 134.60(10) . 7_655
O2 Ce O11 70.02(9) 7_655 7_655
O16 Ce O11 134.38(8) . 7_655
O17 Ce O11 74.04(9) . 7_655
O15 Ce O11 64.00(9) . 7_655
O1 Ce O5 75.12(9) . .
O2 Ce O5 137.31(9) 7_655 .
O16 Ce O5 131.93(9) . .
O17 Ce O5 73.50(9) . .
O15 Ce O5 62.95(9) . .
O11 Ce O5 93.44(9) 7_655 .
O1 Ce O9 134.17(9) . 7_655
O2 Ce O9 68.69(9) 7_655 7_655
O16 Ce O9 63.36(9) . 7_655
O17 Ce O9 73.40(9) . 7_655
O15 Ce O9 132.53(9) . 7_655
O11 Ce O9 75.72(9) 7_655 7_655
O5 Ce O9 146.85(9) . 7_655
O1 Ce O3 71.74(9) . .
O2 Ce O3 138.73(9) 7_655 .
O16 Ce O3 62.96(8) . .
O17 Ce O3 73.63(9) . .
O15 Ce O3 128.55(8) . .
O11 Ce O3 147.40(9) 7_655 .
O5 Ce O3 73.39(9) . .
O9 Ce O3 98.91(9) 7_655 .
C1 O1 Ce 172.5(3) . .
C1 O2 Ce 146.2(2) . 7_655
C7 O3 Ce 161.2(3) . .
C13 O5 Ce 151.6(3) . .
C25 O9 Ce 157.9(3) . 7_655
C31 O11 Ce 150.1(2) . 7_655
Ce O15 H15A 105.2 . .
Ce O15 H15B 104.1 . .
H15A O15 H15B 107.5 . .
Ce O16 H16A 107.7 . .
Ce O16 H16B 110.5 . .
H16A O16 H16B 107.4 . .
Ce O17 H17A 129.7 . .
Ce O17 H17B 131.3 . .
H17A O17 H17B 98.7 . .
C6 N1 H1A 110.8 . .
C6 N1 H1B 111.1 . .
H1A N1 H1B 106.5 . .
C6 N1 H1C 109.1 . .
H1A N1 H1C 108.3 . .
H1B N1 H1C 111.1 . .
C7 N2 C41 123.2(3) . .
C7 N2 C8 111.7(3) . .
C41 N2 C8 121.6(3) . .
C7 N3 C11 122.3(3) . .
C7 N3 C9 112.3(3) . .
C11 N3 C9 125.2(3) . .
C10 N4 C12 122.2(3) . .
C10 N4 C9 112.9(3) . .
C12 N4 C9 124.9(3) . .
C10 N5 C8 112.3(3) . .
C10 N5 C42 122.4(3) . .
C8 N5 C42 125.0(3) . .
C13 N6 C11 124.1(3) . .
C13 N6 C14 111.9(3) . .
C11 N6 C14 124.0(3) . .
C13 N7 C17 124.9(3) . .
C13 N7 C15 112.0(3) . .
C17 N7 C15 120.6(3) . .
C16 N8 C15 112.0(3) . .
C16 N8 C18 120.8(3) . .
C15 N8 C18 121.9(3) . .
C16 N9 C14 111.5(3) . .
C16 N9 C12 122.9(3) . .
C14 N9 C12 122.4(3) . .
C19 N10 C17 122.1(3) . .
C19 N10 C20 111.6(3) . .
C17 N10 C20 123.6(3) . .
C19 N11 C23 123.4(3) . .
C19 N11 C21 111.8(3) . .
C23 N11 C21 123.2(3) . .
C22 N12 C21 113.2(3) . .
C22 N12 C24 122.3(3) . .
C21 N12 C24 124.2(3) . .
C22 N13 C18 121.6(3) . .
C22 N13 C20 112.9(3) . .
C18 N13 C20 124.6(3) . .
C25 N14 C23 123.2(3) . .
C25 N14 C26 111.0(3) . .
C23 N14 C26 121.7(3) . .
C25 N15 C29 123.4(3) . .
C25 N15 C27 111.9(3) . .
C29 N15 C27 124.5(3) . .
C28 N16 C30 122.3(4) . .
C28 N16 C27 111.7(4) . .
C30 N16 C27 124.4(3) . .
C28 N17 C24 122.4(3) . .
C28 N17 C26 112.5(3) . .
C24 N17 C26 125.1(4) . .
C31 N18 C29 123.6(3) . .
C31 N18 C32 111.9(3) . .
C29 N18 C32 124.4(3) . .
C31 N19 C35 123.2(3) . .
C31 N19 C33 111.0(3) . .
C35 N19 C33 121.4(3) . .
C34 N20 C36 123.3(4) . .
C34 N20 C33 112.5(4) . .
C36 N20 C33 123.4(4) . .
C34 N21 C30 121.6(3) . .
C34 N21 C32 111.7(4) . .
C30 N21 C32 122.6(4) . .
C37 N22 C35 122.6(3) . .
C37 N22 C38 111.4(3) . .
C35 N22 C38 122.8(3) . .
C37 N23 C41 123.1(3) . .
C37 N23 C39 112.2(3) . .
C41 N23 C39 123.0(3) . .
C40 N24 C39 112.6(3) . .
C40 N24 C42 123.1(3) . .
C39 N24 C42 122.7(3) . .
C40 N25 C36 123.6(4) . .
C40 N25 C38 112.5(3) . .
C36 N25 C38 123.0(4) . .
O20 N26 O19 117.0(6) . .
O20 N26 O18 122.2(7) . .
O19 N26 O18 120.8(6) . .
O22 N27 O23 117.4(11) . .
O22 N27 O21 110.4(10) . .
O23 N27 O21 132.0(12) . .
O22 N28 O24 129.5(11) . .
O22 N28 O21 99.1(8) . .
O24 N28 O21 130.5(10) . .
O26 N29 O25 129(2) . .
O26 N29 O27 107(2) . .
O25 N29 O27 120(2) . .
O30 N30 O29 128.2(18) . .
O30 N30 O28 109(2) . .
O29 N30 O28 116(2) . .
O31 N31 O32 121.8(12) . .
O31 N31 O33 118.2(11) . .
O32 N31 O33 119.7(11) . .
O34 N32 O36 118.1(15) . .
O34 N32 O35 119.4(13) . .
O36 N32 O35 122.5(14) . .
O1 C1 O2 124.3(4) . .
O1 C1 C2 117.2(3) . .
O2 C1 C2 118.6(3) . .
C3 C2 C1 113.7(3) . .
C3 C2 H2A 108.8 . .
C1 C2 H2A 108.8 . .
C3 C2 H2B 108.8 . .
C1 C2 H2B 108.8 . .
H2A C2 H2B 107.7 . .
C2 C3 C4 114.5(4) . .
C2 C3 H3A 108.6 . .
C4 C3 H3A 108.6 . .
C2 C3 H3B 108.6 . .
C4 C3 H3B 108.6 . .
H3A C3 H3B 107.6 . .
C5 C4 C3 114.8(4) . .
C5 C4 H4A 108.6 . .
C3 C4 H4A 108.6 . .
C5 C4 H4B 108.6 . .
C3 C4 H4B 108.6 . .
H4A C4 H4B 107.5 . .
C4 C5 C6 109.6(4) . .
C4 C5 H5A 109.7 . .
C6 C5 H5A 109.7 . .
C4 C5 H5B 109.7 . .
C6 C5 H5B 109.7 . .
H5A C5 H5B 108.2 . .
N1 C6 C5 110.4(4) . .
N1 C6 H6A 109.6 . .
C5 C6 H6A 109.6 . .
N1 C6 H6B 109.6 . .
C5 C6 H6B 109.6 . .
H6A C6 H6B 108.1 . .
O3 C7 N2 126.1(3) . .
O3 C7 N3 125.0(4) . .
N2 C7 N3 108.9(3) . .
N5 C8 N2 114.7(3) . .
N5 C8 C9 104.1(3) . .
N2 C8 C9 102.8(3) . .
N5 C8 H8 111.6 . .
N2 C8 H8 111.6 . .
C9 C8 H8 111.6 . .
N3 C9 N4 115.3(3) . .
N3 C9 C8 103.6(3) . .
N4 C9 C8 102.2(3) . .
N3 C9 H9 111.7 . .
N4 C9 H9 111.7 . .
C8 C9 H9 111.7 . .
O4 C10 N5 126.1(4) . .
O4 C10 N4 125.7(4) . .
N5 C10 N4 108.2(3) . .
N6 C11 N3 113.2(3) . .
N6 C11 H11A 108.9 . .
N3 C11 H11A 108.9 . .
N6 C11 H11B 108.9 . .
N3 C11 H11B 108.9 . .
H11A C11 H11B 107.7 . .
N4 C12 N9 112.5(3) . .
N4 C12 H12A 109.1 . .
N9 C12 H12A 109.1 . .
N4 C12 H12B 109.1 . .
N9 C12 H12B 109.1 . .
H12A C12 H12B 107.8 . .
O5 C13 N7 126.0(4) . .
O5 C13 N6 125.2(4) . .
N7 C13 N6 108.8(3) . .
N9 C14 N6 115.5(3) . .
N9 C14 C15 103.7(3) . .
N6 C14 C15 103.7(3) . .
N9 C14 H14 111.1 . .
N6 C14 H14 111.1 . .
C15 C14 H14 111.1 . .
N8 C15 N7 115.2(3) . .
N8 C15 C14 103.7(3) . .
N7 C15 C14 103.1(3) . .
N8 C15 H15 111.4 . .
N7 C15 H15 111.4 . .
C14 C15 H15 111.4 . .
O6 C16 N8 126.3(4) . .
O6 C16 N9 125.5(4) . .
N8 C16 N9 108.2(3) . .
N7 C17 N10 112.9(3) . .
N7 C17 H17C 109.0 . .
N10 C17 H17C 109.0 . .
N7 C17 H17D 109.0 . .
N10 C17 H17D 109.0 . .
H17C C17 H17D 107.8 . .
N13 C18 N8 113.6(3) . .
N13 C18 H18A 108.9 . .
N8 C18 H18A 108.9 . .
N13 C18 H18B 108.9 . .
N8 C18 H18B 108.9 . .
H18A C18 H18B 107.7 . .
O7 C19 N10 125.0(3) . .
O7 C19 N11 125.4(3) . .
N10 C19 N11 109.6(3) . .
N13 C20 N10 114.6(3) . .
N13 C20 C21 102.9(3) . .
N10 C20 C21 103.9(3) . .
N13 C20 H20 111.6 . .
N10 C20 H20 111.6 . .
C21 C20 H20 111.6 . .
N12 C21 N11 114.7(3) . .
N12 C21 C20 103.3(3) . .
N11 C21 C20 102.6(3) . .
N12 C21 H21 111.8 . .
N11 C21 H21 111.8 . .
C20 C21 H21 111.8 . .
O8 C22 N13 125.7(4) . .
O8 C22 N12 126.9(4) . .
N13 C22 N12 107.4(3) . .
N14 C23 N11 113.7(3) . .
N14 C23 H23A 108.8 . .
N11 C23 H23A 108.8 . .
N14 C23 H23B 108.8 . .
N11 C23 H23B 108.8 . .
H23A C23 H23B 107.7 . .
N17 C24 N12 113.9(3) . .
N17 C24 H24A 108.8 . .
N12 C24 H24A 108.8 . .
N17 C24 H24B 108.8 . .
N12 C24 H24B 108.8 . .
H24A C24 H24B 107.7 . .
O9 C25 N14 126.1(4) . .
O9 C25 N15 124.9(3) . .
N14 C25 N15 109.0(3) . .
N17 C26 N14 116.1(3) . .
N17 C26 C27 103.5(3) . .
N14 C26 C27 102.6(3) . .
N17 C26 H26 111.3 . .
N14 C26 H26 111.3 . .
C27 C26 H26 111.3 . .
N15 C27 N16 115.3(4) . .
N15 C27 C26 103.5(3) . .
N16 C27 C26 102.3(3) . .
N15 C27 H27 111.7 . .
N16 C27 H27 111.7 . .
C26 C27 H27 111.7 . .
O10 C28 N17 126.1(4) . .
O10 C28 N16 125.7(4) . .
N17 C28 N16 108.2(3) . .
N15 C29 N18 113.5(3) . .
N15 C29 H29A 108.9 . .
N18 C29 H29A 108.9 . .
N15 C29 H29B 108.9 . .
N18 C29 H29B 108.9 . .
H29A C29 H29B 107.7 . .
N16 C30 N21 113.4(3) . .
N16 C30 H30A 108.9 . .
N21 C30 H30A 108.9 . .
N16 C30 H30B 108.9 . .
N21 C30 H30B 108.9 . .
H30A C30 H30B 107.7 . .
O11 C31 N19 126.3(4) . .
O11 C31 N18 124.9(4) . .
N19 C31 N18 108.8(3) . .
N18 C32 N21 115.9(3) . .
N18 C32 C33 102.8(3) . .
N21 C32 C33 103.3(3) . .
N18 C32 H32 111.4 . .
N21 C32 H32 111.4 . .
C33 C32 H32 111.4 . .
N20 C33 N19 115.2(3) . .
N20 C33 C32 102.9(3) . .
N19 C33 C32 103.3(3) . .
N20 C33 H33 111.6 . .
N19 C33 H33 111.6 . .
C32 C33 H33 111.6 . .
O12 C34 N21 126.2(4) . .
O12 C34 N20 125.6(4) . .
N21 C34 N20 108.2(3) . .
N19 C35 N22 112.8(3) . .
N19 C35 H35A 109.0 . .
N22 C35 H35A 109.0 . .
N19 C35 H35B 109.0 . .
N22 C35 H35B 109.0 . .
H35A C35 H35B 107.8 . .
N25 C36 N20 113.5(4) . .
N25 C36 H36A 108.9 . .
N20 C36 H36A 108.9 . .
N25 C36 H36B 108.9 . .
N20 C36 H36B 108.9 . .
H36A C36 H36B 107.7 . .
O13 C37 N23 125.2(4) . .
O13 C37 N22 125.5(4) . .
N23 C37 N22 109.2(3) . .
N25 C38 N22 114.5(4) . .
N25 C38 C39 103.1(3) . .
N22 C38 C39 103.9(3) . .
N25 C38 H38 111.6 . .
N22 C38 H38 111.6 . .
C39 C38 H38 111.6 . .
N24 C39 N23 114.7(3) . .
N24 C39 C38 103.4(3) . .
N23 C39 C38 102.9(3) . .
N24 C39 H39 111.7 . .
N23 C39 H39 111.7 . .
C38 C39 H39 111.7 . .
O14 C40 N24 126.6(4) . .
O14 C40 N25 125.3(4) . .
N24 C40 N25 108.1(3) . .
N2 C41 N23 112.8(3) . .
N2 C41 H41A 109.0 . .
N23 C41 H41A 109.0 . .
N2 C41 H41B 109.0 . .
N23 C41 H41B 109.0 . .
H41A C41 H41B 107.8 . .
N5 C42 N24 113.1(3) . .
N5 C42 H42A 109.0 . .
N24 C42 H42A 109.0 . .
N5 C42 H42B 109.0 . .
N24 C42 H42B 109.0 . .
H42A C42 H42B 107.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ce O1 2.325(3) .
Ce O2 2.410(3) 7_655
Ce O16 2.539(3) .
Ce O17 2.562(3) .
Ce O15 2.582(3) .
Ce O11 2.585(3) 7_655
Ce O5 2.606(3) .
Ce O9 2.607(3) 7_655
Ce O3 2.650(3) .
O1 C1 1.250(4) .
O2 C1 1.253(5) .
O2 Ce 2.410(3) 7_655
O3 C7 1.235(5) .
O4 C10 1.225(5) .
O5 C13 1.232(5) .
O6 C16 1.227(5) .
O7 C19 1.237(4) .
O8 C22 1.212(5) .
O9 C25 1.233(5) .
O9 Ce 2.607(3) 7_655
O10 C28 1.225(5) .
O11 C31 1.234(5) .
O11 Ce 2.585(3) 7_655
O12 C34 1.222(5) .
O13 C37 1.234(5) .
O14 C40 1.226(5) .
O15 H15A 0.7936 .
O15 H15B 0.7995 .
O16 H16A 0.7985 .
O16 H16B 0.8782 .
O17 H17A 0.8908 .
O17 H17B 0.8530 .
O18 N26 1.283(7) .
O19 N26 1.257(7) .
O20 N26 1.251(7) .
O21 N27 1.233(9) .
O21 N28 1.360(9) .
O22 N27 1.186(9) .
O22 N28 1.248(9) .
O23 N27 1.213(9) .
O23 O25 1.24(2) .
O24 N28 1.350(9) .
O25 N29 1.230(10) .
O26 N29 1.215(10) .
O27 N29 1.233(10) .
O28 N30 1.242(10) .
O29 N30 1.220(10) .
O30 N30 1.214(10) .
O31 N31 1.231(9) .
O32 N31 1.239(8) .
O33 N31 1.246(9) .
O34 N32 1.212(9) .
O35 N32 1.248(8) .
O36 N32 1.230(9) .
N1 C6 1.492(6) .
N1 H1A 0.8762 .
N1 H1B 0.8835 .
N1 H1C 0.8744 .
N2 C7 1.364(5) .
N2 C41 1.444(5) .
N2 C8 1.464(5) .
N3 C7 1.365(5) .
N3 C11 1.446(5) .
N3 C9 1.447(5) .
N4 C10 1.370(5) .
N4 C12 1.442(5) .
N4 C9 1.455(5) .
N5 C10 1.366(5) .
N5 C8 1.444(5) .
N5 C42 1.445(5) .
N6 C13 1.365(5) .
N6 C11 1.445(5) .
N6 C14 1.458(5) .
N7 C13 1.361(5) .
N7 C17 1.446(5) .
N7 C15 1.462(5) .
N8 C16 1.370(5) .
N8 C15 1.437(5) .
N8 C18 1.453(5) .
N9 C16 1.374(5) .
N9 C14 1.440(5) .
N9 C12 1.452(5) .
N10 C19 1.361(5) .
N10 C17 1.450(5) .
N10 C20 1.460(5) .
N11 C19 1.367(5) .
N11 C23 1.448(5) .
N11 C21 1.466(5) .
N12 C22 1.371(5) .
N12 C21 1.437(5) .
N12 C24 1.451(5) .
N13 C22 1.371(5) .
N13 C18 1.439(5) .
N13 C20 1.446(5) .
N14 C25 1.364(5) .
N14 C23 1.437(5) .
N14 C26 1.469(5) .
N15 C25 1.367(5) .
N15 C29 1.439(5) .
N15 C27 1.449(5) .
N16 C28 1.369(5) .
N16 C30 1.435(6) .
N16 C27 1.459(5) .
N17 C28 1.366(6) .
N17 C24 1.432(5) .
N17 C26 1.437(5) .
N18 C31 1.372(5) .
N18 C29 1.452(5) .
N18 C32 1.453(5) .
N19 C31 1.362(5) .
N19 C35 1.443(5) .
N19 C33 1.455(5) .
N20 C34 1.373(6) .
N20 C36 1.446(6) .
N20 C33 1.448(5) .
N21 C34 1.368(6) .
N21 C30 1.444(6) .
N21 C32 1.454(5) .
N22 C37 1.366(5) .
N22 C35 1.454(5) .
N22 C38 1.455(5) .
N23 C37 1.360(5) .
N23 C41 1.448(5) .
N23 C39 1.457(5) .
N24 C40 1.361(5) .
N24 C39 1.442(5) .
N24 C42 1.455(5) .
N25 C40 1.369(5) .
N25 C36 1.442(5) .
N25 C38 1.444(5) .
C1 C2 1.523(5) .
C2 C3 1.520(6) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 C4 1.533(6) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 C5 1.521(6) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 C6 1.530(5) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C8 C9 1.551(5) .
C8 H8 0.9800 .
C9 H9 0.9800 .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C14 C15 1.540(5) .
C14 H14 0.9800 .
C15 H15 0.9800 .
C17 H17C 0.9700 .
C17 H17D 0.9700 .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C20 C21 1.555(5) .
C20 H20 0.9800 .
C21 H21 0.9800 .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C26 C27 1.548(6) .
C26 H26 0.9800 .
C27 H27 0.9800 .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C32 C33 1.550(6) .
C32 H32 0.9800 .
C33 H33 0.9800 .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C36 H36A 0.9700 .
C36 H36B 0.9700 .
C38 C39 1.548(6) .
C38 H38 0.9800 .
C39 H39 0.9800 .
C41 H41A 0.9700 .
C41 H41B 0.9700 .
C42 H42A 0.9700 .
C42 H42B 0.9700 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1A O4 0.88 2.03 2.795(5) 144.6 .
N1 H1B O14 0.88 2.08 2.936(5) 162.2 .
N1 H1C O15 0.87 2.31 3.171(4) 168.5 4_645
O15 H15A O7 0.79 2.05 2.826(4) 166.1 .
O15 H15B O13 0.80 1.97 2.747(4) 164.7 7_655
O16 H16A O7 0.80 1.96 2.732(4) 162.4 7_655
O16 H16B O13 0.88 1.93 2.793(4) 165.8 .
O17 H17A O8 0.89 2.16 2.935(4) 144.7 4_655
O17 H17B O37 0.85 1.89 2.735(8) 171.9 .
