#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:26:45 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179246 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/66/4316647.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_4316647
loop_
_publ_author_name
'Pierre Thuéry'
_publ_section_title
;
 Second-Sphere Tethering of Rare-Earth Ions to Cucurbit[6]uril by
 Iminodiacetic Acid Involving Carboxylic Group Encapsulation
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9078
_journal_page_last               9085
_journal_paper_doi               10.1021/ic101396a
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C40 H83 Ce N28 O45'
_chemical_formula_weight         1816.46
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/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                 93.526(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.0756(2)
_cell_length_b                   19.7595(7)
_cell_length_c                   27.2999(9)
_cell_measurement_reflns_used    190130
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      2.94
_cell_volume                     7040.0(4)
_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 five ω scans with 2° steps (448 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  0.0534
_diffrn_reflns_av_sigmaI/netI    0.0595
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            190130
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         2.94
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.774
_exptl_absorpt_correction_T_max  0.911
_exptl_absorpt_correction_T_min  0.637
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.714
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             3748
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.387
_refine_diff_density_min         -0.794
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1045
_refine_ls_number_reflns         13310
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0440
_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)+(0.0591P)²+8.4251P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1175
_refine_ls_wR_factor_ref         0.1232
_reflns_number_gt                10959
_reflns_number_total             13310
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101396a_si_001_02.cif
_cod_data_source_block           2
_cod_original_cell_volume        7040.1(4)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4316647
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce Ce 0.021744(15) 0.741503(11) 0.134943(7) 0.02555(8) Uani 1 1 d . . .
O1 O -0.09285(19) 0.70049(13) 0.19882(9) 0.0333(6) Uani 1 1 d . . .
O2 O -0.1356(3) 0.59560(16) 0.17662(11) 0.0568(9) Uani 1 1 d . . .
O3 O -0.2569(3) 0.79246(19) 0.35005(14) 0.0693(11) Uani 1 1 d . . .
O4 O -0.3935(3) 0.73504(18) 0.37149(13) 0.0639(10) Uani 1 1 d . . .
H4 H -0.3989 0.7719 0.3954 0.077 Uiso 1 1 d R . .
O5 O 0.10268(18) 0.86110(13) 0.11645(9) 0.0305(6) Uani 1 1 d . . .
O6 O 0.21089(18) 0.78487(14) 0.14292(9) 0.0325(6) Uani 1 1 d . . .
O7 O 0.26602(19) 0.88425(14) 0.12176(10) 0.0378(6) Uani 1 1 d . . .
O8 O 0.1355(2) 0.67964(15) 0.07705(10) 0.0438(7) Uani 1 1 d . . .
H8A H 0.1707 0.7035 0.0565 0.053 Uiso 1 1 d R . .
H8B H 0.1313 0.6370 0.0583 0.053 Uiso 1 1 d R . .
O9 O -0.0372(2) 0.78200(15) 0.05126(9) 0.0370(6) Uani 1 1 d . . .
H9A H -0.0068 0.8180 0.0382 0.044 Uiso 1 1 d R . .
H9B H -0.0631 0.7566 0.0264 0.044 Uiso 1 1 d R . .
O10 O 0.0573(2) 0.79575(14) 0.21742(9) 0.0357(6) Uani 1 1 d . . .
H10A H 0.0246 0.7926 0.2420 0.043 Uiso 1 1 d R . .
H10B H 0.1052 0.8259 0.2218 0.043 Uiso 1 1 d R . .
O11 O 0.1177(2) 0.64906(15) 0.18042(10) 0.0407(7) Uani 1 1 d . . .
H11A H 0.1053 0.6366 0.2053 0.049 Uiso 1 1 d R . .
H11B H 0.1551 0.6165 0.1619 0.049 Uiso 1 1 d R . .
O12 O -0.0850(2) 0.64984(15) 0.09492(10) 0.0449(7) Uani 1 1 d . . .
H12A H -0.1067 0.6277 0.1200 0.054 Uiso 1 1 d R . .
H12B H -0.0753 0.6269 0.0712 0.054 Uiso 1 1 d R . .
O13 O -0.12457(19) 0.82407(14) 0.14041(9) 0.0350(6) Uani 1 1 d . . .
H13A H -0.1597 0.8234 0.1671 0.042 Uiso 1 1 d R . .
H13B H -0.1687 0.8226 0.1119 0.042 Uiso 1 1 d R . .
O14 O -0.4020(2) 0.73409(14) 0.20098(10) 0.0355(6) Uani 1 1 d . . .
O15 O -0.6218(2) 0.84849(14) 0.36499(9) 0.0354(6) Uani 1 1 d . . .
O16 O -0.19759(18) 0.83018(13) 0.23202(9) 0.0300(6) Uani 1 1 d . . .
O17 O -0.4224(2) 0.95710(15) 0.39724(10) 0.0419(7) Uani 1 1 d . . .
O18 O -0.02144(19) 0.76963(13) 0.30912(9) 0.0299(6) Uani 1 1 d . . .
O19 O -0.2471(2) 0.88580(15) 0.47374(10) 0.0413(7) Uani 1 1 d . . .
O20 O -0.07093(18) 0.62068(14) 0.35028(9) 0.0312(6) Uani 1 1 d . . .
O21 O -0.28025(19) 0.72040(15) 0.52299(10) 0.0360(6) Uani 1 1 d . . .
O22 O -0.26351(18) 0.50821(13) 0.31733(9) 0.0305(6) Uani 1 1 d . . .
O23 O -0.49424(18) 0.61064(14) 0.49237(9) 0.0329(6) Uani 1 1 d . . .
O24 O -0.44441(18) 0.56694(13) 0.23674(9) 0.0308(6) Uani 1 1 d . . .
O25 O -0.66565(19) 0.68107(13) 0.41113(9) 0.0315(6) Uani 1 1 d . . .
O26 O 0.1890(2) 0.90155(14) 0.22798(10) 0.0386(6) Uani 1 1 d . . .
O27 O 0.1564(2) 0.90691(19) 0.30452(12) 0.0573(9) Uani 1 1 d . . .
O28 O 0.2404(2) 0.98784(15) 0.27124(12) 0.0500(8) Uani 1 1 d . . .
O29 O 0.0937(2) 0.51339(19) 0.42884(12) 0.0605(9) Uani 1 1 d . . .
O30 O 0.1594(2) 0.56666(17) 0.37053(12) 0.0517(8) Uani 1 1 d . . .
O31 O 0.0637(2) 0.47956(18) 0.35388(14) 0.0674(11) Uani 1 1 d . . .
O32 O -0.4291(2) 0.82781(17) 0.43655(11) 0.0533(8) Uani 1 1 d . . .
H32A H -0.4355 0.8628 0.4202 0.064 Uiso 1 1 d R . .
H32B H -0.3739 0.8360 0.4596 0.064 Uiso 1 1 d R . .
O33 O -0.1180(3) 0.70922(17) -0.02595(11) 0.0526(8) Uani 1 1 d . . .
H33A H -0.1359 0.7406 -0.0520 0.063 Uiso 1 1 d R . .
H33B H -0.0531 0.6965 -0.0356 0.063 Uiso 1 1 d R . .
O34 O 0.0664(2) 0.6071(2) 0.27251(11) 0.0784(13) Uani 1 1 d . . .
H34A H 0.0359 0.6420 0.2908 0.094 Uiso 1 1 d R . .
H34B H 0.0972 0.5951 0.2944 0.094 Uiso 1 1 d R . .
O35 O 0.2436(2) 0.55550(16) 0.14170(11) 0.0529(8) Uani 1 1 d . . .
H35A H 0.3024 0.5637 0.1295 0.063 Uiso 1 1 d R . .
H35B H 0.2626 0.5267 0.1654 0.063 Uiso 1 1 d R . .
O36 O -0.2933(2) 0.83132(17) 0.07368(10) 0.0476(8) Uani 1 1 d . . .
H36A H -0.2853 0.8552 0.0466 0.057 Uiso 1 1 d R . .
H36B H -0.3618 0.8425 0.0809 0.057 Uiso 1 1 d R . .
O37 O 0.4057(2) 0.74537(16) 0.11311(11) 0.0467(8) Uani 1 1 d . . .
H37A H 0.3341 0.7541 0.1215 0.056 Uiso 1 1 d R . .
H37B H 0.4116 0.7010 0.1113 0.056 Uiso 1 1 d R . .
O38 O -0.2946(2) 0.87793(16) -0.02135(10) 0.0436(7) Uani 1 1 d . . .
H38A H -0.2539 0.8530 -0.0449 0.052 Uiso 1 1 d R . .
H38B H -0.3338 0.9041 -0.0396 0.052 Uiso 1 1 d R . .
O39 O -0.4923(2) 0.86069(16) 0.08826(10) 0.0450(7) Uani 1 1 d . . .
H39A H -0.5212 0.8958 0.1026 0.054 Uiso 1 1 d R . .
H39B H -0.5199 0.8225 0.1010 0.054 Uiso 1 1 d R . .
O40 O -0.3885(3) 0.6319(2) 0.12842(16) 0.0905(14) Uani 1 1 d . . .
H40A H -0.3929 0.6669 0.1520 0.109 Uiso 1 1 d R . .
H40B H -0.3523 0.6567 0.1079 0.109 Uiso 1 1 d R . .
O41 O 0.4196(3) 0.5988(2) 0.09716(13) 0.0697(10) Uani 1 1 d . . .
O42 O -0.7842(6) 0.8912(4) 0.4152(3) 0.178(3) Uani 1 1 d U . .
O43 O -0.3099(5) 0.6954(3) 0.0467(3) 0.151(2) Uani 1 1 d U . .
O44 O 0.3543(6) 0.4975(4) 0.0286(2) 0.0613(18) Uani 0.50 1 d P . .
O45 O 0.1181(7) 0.5431(4) 0.0529(3) 0.092(3) Uani 0.50 1 d PU . .
O46 O -0.0719(7) 0.5422(4) 0.0256(3) 0.083(3) Uani 0.50 1 d P . .
O47 O 0.4658(7) 0.5237(5) 0.0163(3) 0.097(3) Uani 0.50 1 d P . .
N1 N -0.2178(2) 0.69935(16) 0.27698(11) 0.0294(7) Uani 1 1 d . . .
H1A H -0.2278 0.7386 0.2584 0.035 Uiso 1 1 d R . .
H1B H -0.1561 0.7145 0.2908 0.035 Uiso 1 1 d R . .
N2 N 0.1952(2) 0.84487(17) 0.12689(10) 0.0304(7) Uani 1 1 d . . .
N3 N -0.5657(2) 0.73770(15) 0.22794(11) 0.0291(7) Uani 1 1 d . . .
N4 N -0.4816(2) 0.83339(16) 0.22001(11) 0.0296(7) Uani 1 1 d . . .
N5 N -0.5692(2) 0.88036(16) 0.28926(11) 0.0317(7) Uani 1 1 d . . .
N6 N -0.6561(2) 0.78447(16) 0.29524(10) 0.0280(7) Uani 1 1 d . . .
N7 N -0.3337(2) 0.89995(16) 0.24740(11) 0.0278(7) Uani 1 1 d . . .
N8 N -0.1841(2) 0.91850(15) 0.28739(11) 0.0282(7) Uani 1 1 d . . .
N9 N -0.2748(2) 0.96429(16) 0.35538(11) 0.0312(7) Uani 1 1 d . . .
N10 N -0.4237(2) 0.95112(17) 0.31326(11) 0.0323(7) Uani 1 1 d . . .
N11 N -0.0545(2) 0.87261(16) 0.34556(10) 0.0271(7) Uani 1 1 d . . .
N12 N 0.0038(2) 0.78823(16) 0.39236(11) 0.0294(7) Uani 1 1 d . . .
N13 N -0.0960(2) 0.83191(16) 0.45788(11) 0.0318(7) Uani 1 1 d . . .
N14 N -0.1426(2) 0.92160(16) 0.41360(11) 0.0319(7) Uani 1 1 d . . .
N15 N -0.0269(2) 0.67558(16) 0.42332(10) 0.0269(7) Uani 1 1 d . . .
N16 N -0.1225(2) 0.58310(15) 0.42516(10) 0.0270(7) Uani 1 1 d . . .
N17 N -0.2039(2) 0.62274(16) 0.49721(11) 0.0282(7) Uani 1 1 d . . .
N18 N -0.1207(2) 0.71941(16) 0.49054(11) 0.0287(7) Uani 1 1 d . . .
N19 N -0.2594(2) 0.50457(16) 0.40191(10) 0.0273(7) Uani 1 1 d . . .
N20 N -0.4100(2) 0.49585(15) 0.36024(10) 0.0248(6) Uani 1 1 d . . .
N21 N -0.5012(2) 0.52891(15) 0.43225(10) 0.0249(6) Uani 1 1 d . . .
N22 N -0.3496(2) 0.55303(16) 0.46973(10) 0.0261(6) Uani 1 1 d . . .
N23 N -0.5417(2) 0.53322(16) 0.30042(10) 0.0257(6) Uani 1 1 d . . .
N24 N -0.5892(2) 0.62416(16) 0.25748(11) 0.0287(7) Uani 1 1 d . . .
N25 N -0.6772(2) 0.67038(15) 0.32673(10) 0.0275(7) Uani 1 1 d . . .
N26 N -0.6168(2) 0.58352(15) 0.37151(10) 0.0254(6) Uani 1 1 d . . .
N27 N 0.1944(2) 0.93216(18) 0.26832(12) 0.0354(8) Uani 1 1 d . . .
N28 N 0.1056(2) 0.51916(19) 0.38330(13) 0.0392(8) Uani 1 1 d . . .
C1 C -0.2089(3) 0.6383(2) 0.24581(14) 0.0327(8) Uani 1 1 d . . .
H1C H -0.2769 0.6257 0.2328 0.039 Uiso 1 1 calc R . .
H1D H -0.1828 0.6014 0.2664 0.039 Uiso 1 1 calc R . .
C2 C -0.1406(3) 0.6462(2) 0.20339(14) 0.0343(9) Uani 1 1 d . . .
C3 C -0.3002(3) 0.6882(2) 0.31056(14) 0.0335(9) Uani 1 1 d . . .
H3A H -0.2858 0.6469 0.3289 0.040 Uiso 1 1 calc R . .
H3B H -0.3643 0.6817 0.2913 0.040 Uiso 1 1 calc R . .
C4 C -0.3131(3) 0.7451(2) 0.34606(14) 0.0333(9) Uani 1 1 d . . .
C5 C -0.4758(3) 0.7650(2) 0.21485(13) 0.0292(8) Uani 1 1 d . . .
C6 C -0.6374(3) 0.78807(19) 0.24339(13) 0.0276(8) Uani 1 1 d . . .
H6 H -0.7014 0.7879 0.2227 0.033 Uiso 1 1 calc R . .
C7 C -0.5777(3) 0.85576(19) 0.23911(13) 0.0277(8) Uani 1 1 d . . .
H7 H -0.6143 0.8878 0.2169 0.033 Uiso 1 1 calc R . .
C8 C -0.6155(3) 0.83849(19) 0.32125(13) 0.0289(8) Uani 1 1 d . . .
C9 C -0.4012(3) 0.8782(2) 0.20628(12) 0.0291(8) Uani 1 1 d . . .
H9C H -0.4319 0.9178 0.1904 0.035 Uiso 1 1 calc R . .
H9D H -0.3609 0.8553 0.1826 0.035 Uiso 1 1 calc R . .
C10 C -0.5332(3) 0.9474(2) 0.30326(15) 0.0341(9) Uani 1 1 d . . .
H10C H -0.5530 0.9788 0.2771 0.041 Uiso 1 1 calc R . .
H10D H -0.5667 0.9615 0.3323 0.041 Uiso 1 1 calc R . .
C11 C -0.2348(3) 0.87822(19) 0.25365(13) 0.0287(8) Uani 1 1 d . . .
C12 C -0.3515(3) 0.96039(19) 0.27515(13) 0.0279(8) Uani 1 1 d . . .
H12 H -0.3701 0.9989 0.2538 0.034 Uiso 1 1 calc R . .
C13 C -0.2481(3) 0.97203(19) 0.30524(13) 0.0284(8) Uani 1 1 d . . .
H13 H -0.2198 1.0170 0.2992 0.034 Uiso 1 1 calc R . .
C14 C -0.3773(3) 0.9573(2) 0.35896(14) 0.0334(9) Uani 1 1 d . . .
C15 C -0.0760(3) 0.9109(2) 0.30085(13) 0.0295(8) Uani 1 1 d . . .
H15A H -0.0457 0.9555 0.3049 0.035 Uiso 1 1 calc R . .
H15B H -0.0436 0.8886 0.2742 0.035 Uiso 1 1 calc R . .
C16 C -0.2045(3) 0.9794(2) 0.39681(14) 0.0353(9) Uani 1 1 d . . .
H16A H -0.2432 0.9954 0.4237 0.042 Uiso 1 1 calc R . .
H16B H -0.1593 1.0157 0.3878 0.042 Uiso 1 1 calc R . .
C17 C -0.0246(3) 0.80631(19) 0.34515(13) 0.0270(8) Uani 1 1 d . . .
C18 C -0.0459(3) 0.9025(2) 0.39393(13) 0.0305(8) Uani 1 1 d . . .
H18 H 0.0037 0.9398 0.3959 0.037 Uiso 1 1 calc R . .
C19 C -0.0104(3) 0.84208(19) 0.42730(13) 0.0305(8) Uani 1 1 d . . .
H19 H 0.0531 0.8523 0.4469 0.037 Uiso 1 1 calc R . .
C20 C -0.1701(3) 0.8802(2) 0.45026(13) 0.0336(9) Uani 1 1 d . . .
C21 C 0.0461(3) 0.72286(19) 0.40510(13) 0.0286(8) Uani 1 1 d . . .
H21A H 0.1017 0.7288 0.4299 0.034 Uiso 1 1 calc R . .
H21B H 0.0748 0.7035 0.3763 0.034 Uiso 1 1 calc R . .
C22 C -0.0926(3) 0.7890(2) 0.50081(13) 0.0317(8) Uani 1 1 d . . .
H22A H -0.1385 0.8073 0.5241 0.038 Uiso 1 1 calc R . .
H22B H -0.0238 0.7900 0.5162 0.038 Uiso 1 1 calc R . .
C23 C -0.0733(2) 0.62592(19) 0.39488(13) 0.0273(8) Uani 1 1 d . . .
C24 C -0.0484(3) 0.66984(19) 0.47452(12) 0.0259(8) Uani 1 1 d . . .
H24 H 0.0144 0.6688 0.4960 0.031 Uiso 1 1 calc R . .
C25 C -0.1093(2) 0.60239(19) 0.47644(12) 0.0254(7) Uani 1 1 d . . .
H25 H -0.0724 0.5679 0.4964 0.030 Uiso 1 1 calc R . .
C26 C -0.2090(3) 0.6910(2) 0.50519(12) 0.0282(8) Uani 1 1 d . . .
C27 C -0.1506(2) 0.51464(19) 0.41025(13) 0.0276(8) Uani 1 1 d . . .
H27A H -0.1176 0.5039 0.3804 0.033 Uiso 1 1 calc R . .
H27B H -0.1247 0.4834 0.4355 0.033 Uiso 1 1 calc R . .
C28 C -0.2816(3) 0.5756(2) 0.51053(13) 0.0280(8) Uani 1 1 d . . .
H28A H -0.3224 0.5967 0.5348 0.034 Uiso 1 1 calc R . .
H28B H -0.2484 0.5363 0.5257 0.034 Uiso 1 1 calc R . .
C29 C -0.3068(3) 0.50367(18) 0.35552(13) 0.0254(7) Uani 1 1 d . . .
C30 C -0.3292(2) 0.49368(18) 0.44015(12) 0.0250(7) Uani 1 1 d . . .
H30 H -0.3088 0.4547 0.4607 0.030 Uiso 1 1 calc R . .
C31 C -0.4332(2) 0.48103(18) 0.41054(12) 0.0240(7) Uani 1 1 d . . .
H31 H -0.4568 0.4343 0.4141 0.029 Uiso 1 1 calc R . .
C32 C -0.4524(3) 0.56935(19) 0.46710(12) 0.0264(8) Uani 1 1 d . . .
C33 C -0.4778(3) 0.47804(18) 0.31816(12) 0.0257(7) Uani 1 1 d . . .
H33C H -0.4369 0.4626 0.2919 0.031 Uiso 1 1 calc R . .
H33D H -0.5212 0.4408 0.3271 0.031 Uiso 1 1 calc R . .
C34 C -0.6057(2) 0.54056(19) 0.41473(12) 0.0255(7) Uani 1 1 d . . .
H34C H -0.6420 0.5613 0.4408 0.031 Uiso 1 1 calc R . .
H34D H -0.6379 0.4973 0.4071 0.031 Uiso 1 1 calc R . .
C35 C -0.5170(3) 0.57418(19) 0.26243(12) 0.0261(8) Uani 1 1 d . . .
C36 C -0.6339(3) 0.55447(19) 0.32276(12) 0.0252(7) Uani 1 1 d . . .
H36 H -0.6855 0.5185 0.3220 0.030 Uiso 1 1 calc R . .
C37 C -0.6703(3) 0.61627(19) 0.29079(13) 0.0268(8) Uani 1 1 d . . .
H37 H -0.7365 0.6076 0.2731 0.032 Uiso 1 1 calc R . .
C38 C -0.6537(2) 0.64844(19) 0.37334(13) 0.0263(8) Uani 1 1 d . . .
C39 C -0.5956(3) 0.66873(19) 0.21594(13) 0.0301(8) Uani 1 1 d . . .
H39C H -0.6654 0.6688 0.2018 0.036 Uiso 1 1 calc R . .
H39D H -0.5518 0.6515 0.1913 0.036 Uiso 1 1 calc R . .
C40 C -0.7240(3) 0.73580(19) 0.31566(14) 0.0292(8) Uani 1 1 d . . .
H40C H -0.7827 0.7292 0.2926 0.035 Uiso 1 1 calc R . .
H40D H -0.7490 0.7544 0.3456 0.035 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
_geom_angle_publ_flag
O12 Ce O9 72.51(9) . . ?
O12 Ce O11 86.40(10) . . ?
O9 Ce O11 143.60(9) . . ?
O12 Ce O1 74.19(9) . . ?
O9 Ce O1 125.24(9) . . ?
O11 Ce O1 73.82(8) . . ?
O12 Ce O10 140.31(9) . . ?
O9 Ce O10 135.49(10) . . ?
O11 Ce O10 78.89(9) . . ?
O1 Ce O10 66.37(8) . . ?
O12 Ce O13 95.13(10) . . ?
O9 Ce O13 69.82(9) . . ?
O11 Ce O13 143.20(8) . . ?
O1 Ce O13 71.33(8) . . ?
O10 Ce O13 76.72(9) . . ?
O12 Ce O8 73.29(10) . . ?
O9 Ce O8 75.24(9) . . ?
O11 Ce O8 70.34(9) . . ?
O1 Ce O8 132.38(9) . . ?
O10 Ce O8 132.70(9) . . ?
O13 Ce O8 145.05(9) . . ?
O12 Ce O6 140.79(9) . . ?
O9 Ce O6 102.01(8) . . ?
O11 Ce O6 75.82(9) . . ?
O1 Ce O6 130.70(8) . . ?
O10 Ce O6 70.33(8) . . ?
O13 Ce O6 119.97(9) . . ?
O8 Ce O6 67.90(9) . . ?
O12 Ce O5 141.48(8) . . ?
O9 Ce O5 69.16(8) . . ?
O11 Ce O5 123.47(8) . . ?
O1 Ce O5 133.20(8) . . ?
O10 Ce O5 74.71(8) . . ?
O13 Ce O5 75.41(8) . . ?
O8 Ce O5 93.12(8) . . ?
O6 Ce O5 48.45(8) . . ?
C2 O1 Ce 132.1(2) . . ?
C4 O4 H4 109.5 . . ?
N2 O5 Ce 96.8(2) . . ?
N2 O6 Ce 98.31(19) . . ?
Ce O8 H8A 118.9 . . ?
Ce O8 H8B 135.8 . . ?
H8A O8 H8B 98.2 . . ?
Ce O9 H9A 119.8 . . ?
Ce O9 H9B 126.6 . . ?
H9A O9 H9B 107.4 . . ?
Ce O10 H10A 128.7 . . ?
Ce O10 H10B 120.6 . . ?
H10A O10 H10B 110.3 . . ?
Ce O11 H11A 124.0 . . ?
Ce O11 H11B 118.6 . . ?
H11A O11 H11B 113.6 . . ?
Ce O12 H12A 102.7 . . ?
Ce O12 H12B 130.4 . . ?
H12A O12 H12B 115.0 . . ?
Ce O13 H13A 118.2 . . ?
Ce O13 H13B 111.0 . . ?
H13A O13 H13B 111.0 . . ?
H32A O32 H32B 105.5 . . ?
H33A O33 H33B 98.5 . . ?
H34A O34 H34B 92.0 . . ?
H35A O35 H35B 100.7 . . ?
H36A O36 H36B 102.1 . . ?
H37A O37 H37B 105.9 . . ?
H38A O38 H38B 104.2 . . ?
H39A O39 H39B 106.7 . . ?
H40A O40 H40B 94.6 . . ?
C3 N1 C1 108.7(3) . . ?
C3 N1 H1A 112.4 . . ?
C1 N1 H1A 112.2 . . ?
C3 N1 H1B 116.8 . . ?
C1 N1 H1B 113.6 . . ?
H1A N1 H1B 92.5 . . ?
O7 N2 O5 122.1(3) . . ?
O7 N2 O6 121.5(3) . . ?
O5 N2 O6 116.3(3) . . ?
C5 N3 C6 113.0(3) . . ?
C5 N3 C39 122.6(3) . . ?
C6 N3 C39 122.8(3) . . ?
C5 N4 C9 122.4(3) . . ?
C5 N4 C7 113.2(3) . . ?
C9 N4 C7 124.4(3) . . ?
C8 N5 C10 122.2(3) . . ?
C8 N5 C7 112.8(3) . . ?
C10 N5 C7 124.1(3) . . ?
C8 N6 C40 123.1(3) . . ?
C8 N6 C6 112.6(3) . . ?
C40 N6 C6 123.5(3) . . ?
C11 N7 C12 112.2(3) . . ?
C11 N7 C9 122.1(3) . . ?
C12 N7 C9 122.9(3) . . ?
C11 N8 C15 122.7(3) . . ?
C11 N8 C13 112.7(3) . . ?
C15 N8 C13 124.4(3) . . ?
C14 N9 C13 112.2(3) . . ?
C14 N9 C16 123.3(3) . . ?
C13 N9 C16 122.8(3) . . ?
C14 N10 C10 124.1(3) . . ?
C14 N10 C12 111.8(3) . . ?
C10 N10 C12 123.4(3) . . ?
C17 N11 C18 113.2(3) . . ?
C17 N11 C15 122.3(3) . . ?
C18 N11 C15 123.8(3) . . ?
C17 N12 C21 122.7(3) . . ?
C17 N12 C19 113.0(3) . . ?
C21 N12 C19 124.3(3) . . ?
C20 N13 C22 121.3(3) . . ?
C20 N13 C19 112.4(3) . . ?
C22 N13 C19 124.1(3) . . ?
C20 N14 C18 113.1(3) . . ?
C20 N14 C16 122.4(3) . . ?
C18 N14 C16 124.5(3) . . ?
C23 N15 C21 123.1(3) . . ?
C23 N15 C24 112.7(3) . . ?
C21 N15 C24 123.7(3) . . ?
C23 N16 C25 112.8(3) . . ?
C23 N16 C27 121.7(3) . . ?
C25 N16 C27 121.9(3) . . ?
C26 N17 C28 123.7(3) . . ?
C26 N17 C25 112.8(3) . . ?
C28 N17 C25 123.5(3) . . ?
C26 N18 C22 122.9(3) . . ?
C26 N18 C24 113.0(3) . . ?
C22 N18 C24 122.7(3) . . ?
C29 N19 C27 122.1(3) . . ?
C29 N19 C30 113.2(3) . . ?
C27 N19 C30 124.6(3) . . ?
C29 N20 C33 120.6(3) . . ?
C29 N20 C31 112.0(3) . . ?
C33 N20 C31 123.1(3) . . ?
C32 N21 C34 122.0(3) . . ?
C32 N21 C31 113.2(3) . . ?
C34 N21 C31 124.2(3) . . ?
C32 N22 C28 121.1(3) . . ?
C32 N22 C30 111.7(3) . . ?
C28 N22 C30 123.2(3) . . ?
C35 N23 C33 123.0(3) . . ?
C35 N23 C36 112.9(3) . . ?
C33 N23 C36 124.0(3) . . ?
C35 N24 C39 121.9(3) . . ?
C35 N24 C37 112.8(3) . . ?
C39 N24 C37 123.6(3) . . ?
C38 N25 C40 123.0(3) . . ?
C38 N25 C37 112.1(3) . . ?
C40 N25 C37 123.7(3) . . ?
C38 N26 C34 122.3(3) . . ?
C38 N26 C36 111.6(3) . . ?
C34 N26 C36 121.0(3) . . ?
O27 N27 O28 121.1(3) . . ?
O27 N27 O26 120.2(3) . . ?
O28 N27 O26 118.7(3) . . ?
O31 N28 O30 122.6(4) . . ?
O31 N28 O29 120.5(4) . . ?
O30 N28 O29 116.8(4) . . ?
N1 C1 C2 115.2(3) . . ?
N1 C1 H1C 108.5 . . ?
C2 C1 H1C 108.5 . . ?
N1 C1 H1D 108.5 . . ?
C2 C1 H1D 108.5 . . ?
H1C C1 H1D 107.5 . . ?
O2 C2 O1 125.9(4) . . ?
O2 C2 C1 115.0(3) . . ?
O1 C2 C1 119.1(3) . . ?
N1 C3 C4 113.9(3) . . ?
N1 C3 H3A 108.8 . . ?
C4 C3 H3A 108.8 . . ?
N1 C3 H3B 108.8 . . ?
C4 C3 H3B 108.8 . . ?
H3A C3 H3B 107.7 . . ?
O3 C4 O4 125.5(4) . . ?
O3 C4 C3 123.7(4) . . ?
O4 C4 C3 110.8(3) . . ?
O14 C5 N3 126.5(4) . . ?
O14 C5 N4 125.4(4) . . ?
N3 C5 N4 108.1(3) . . ?
N3 C6 N6 113.6(3) . . ?
N3 C6 C7 103.4(3) . . ?
N6 C6 C7 103.3(3) . . ?
N3 C6 H6 112.0 . . ?
N6 C6 H6 112.0 . . ?
C7 C6 H6 112.0 . . ?
N5 C7 N4 114.9(3) . . ?
N5 C7 C6 103.1(3) . . ?
N4 C7 C6 102.3(3) . . ?
N5 C7 H7 111.9 . . ?
N4 C7 H7 111.9 . . ?
C6 C7 H7 111.9 . . ?
O15 C8 N6 125.9(3) . . ?
O15 C8 N5 125.9(4) . . ?
N6 C8 N5 108.2(3) . . ?
N4 C9 N7 113.6(3) . . ?
N4 C9 H9C 108.9 . . ?
N7 C9 H9C 108.9 . . ?
N4 C9 H9D 108.9 . . ?
N7 C9 H9D 108.9 . . ?
H9C C9 H9D 107.7 . . ?
N10 C10 N5 113.6(3) . . ?
N10 C10 H10C 108.9 . . ?
N5 C10 H10C 108.9 . . ?
N10 C10 H10D 108.9 . . ?
N5 C10 H10D 108.9 . . ?
H10C C10 H10D 107.7 . . ?
O16 C11 N8 125.8(3) . . ?
O16 C11 N7 125.5(3) . . ?
N8 C11 N7 108.7(3) . . ?
N7 C12 N10 113.8(3) . . ?
N7 C12 C13 103.7(3) . . ?
N10 C12 C13 102.8(3) . . ?
N7 C12 H12 112.0 . . ?
N10 C12 H12 112.0 . . ?
C13 C12 H12 112.0 . . ?
N9 C13 N8 114.8(3) . . ?
N9 C13 C12 103.5(3) . . ?
N8 C13 C12 102.5(3) . . ?
N9 C13 H13 111.8 . . ?
N8 C13 H13 111.8 . . ?
C12 C13 H13 111.8 . . ?
O17 C14 N9 126.0(4) . . ?
O17 C14 N10 124.7(4) . . ?
N9 C14 N10 109.3(3) . . ?
N8 C15 N11 113.9(3) . . ?
N8 C15 H15A 108.8 . . ?
N11 C15 H15A 108.8 . . ?
N8 C15 H15B 108.8 . . ?
N11 C15 H15B 108.8 . . ?
H15A C15 H15B 107.7 . . ?
N9 C16 N14 113.5(3) . . ?
N9 C16 H16A 108.9 . . ?
N14 C16 H16A 108.9 . . ?
N9 C16 H16B 108.9 . . ?
N14 C16 H16B 108.9 . . ?
H16A C16 H16B 107.7 . . ?
O18 C17 N12 125.6(3) . . ?
O18 C17 N11 126.7(3) . . ?
N12 C17 N11 107.7(3) . . ?
N11 C18 N14 115.0(3) . . ?
N11 C18 C19 103.0(3) . . ?
N14 C18 C19 102.6(3) . . ?
N11 C18 H18 111.8 . . ?
N14 C18 H18 111.8 . . ?
C19 C18 H18 111.8 . . ?
N12 C19 N13 114.3(3) . . ?
N12 C19 C18 102.9(3) . . ?
N13 C19 C18 103.3(3) . . ?
N12 C19 H19 111.9 . . ?
N13 C19 H19 111.9 . . ?
C18 C19 H19 111.9 . . ?
O19 C20 N14 126.3(4) . . ?
O19 C20 N13 125.3(4) . . ?
N14 C20 N13 108.4(3) . . ?
N12 C21 N15 114.3(3) . . ?
N12 C21 H21A 108.7 . . ?
N15 C21 H21A 108.7 . . ?
N12 C21 H21B 108.7 . . ?
N15 C21 H21B 108.7 . . ?
H21A C21 H21B 107.6 . . ?
N13 C22 N18 113.9(3) . . ?
N13 C22 H22A 108.8 . . ?
N18 C22 H22A 108.8 . . ?
N13 C22 H22B 108.8 . . ?
N18 C22 H22B 108.8 . . ?
H22A C22 H22B 107.7 . . ?
O20 C23 N15 126.0(3) . . ?
O20 C23 N16 126.1(3) . . ?
N15 C23 N16 108.0(3) . . ?
N18 C24 N15 114.1(3) . . ?
N18 C24 C25 103.0(3) . . ?
N15 C24 C25 103.3(3) . . ?
N18 C24 H24 111.9 . . ?
N15 C24 H24 111.9 . . ?
C25 C24 H24 111.9 . . ?
N17 C25 N16 113.4(3) . . ?
N17 C25 C24 103.1(3) . . ?
N16 C25 C24 102.9(3) . . ?
N17 C25 H25 112.3 . . ?
N16 C25 H25 112.3 . . ?
C24 C25 H25 112.3 . . ?
O21 C26 N18 126.9(4) . . ?
O21 C26 N17 125.2(3) . . ?
N18 C26 N17 107.9(3) . . ?
N19 C27 N16 113.8(3) . . ?
N19 C27 H27A 108.8 . . ?
N16 C27 H27A 108.8 . . ?
N19 C27 H27B 108.8 . . ?
N16 C27 H27B 108.8 . . ?
H27A C27 H27B 107.7 . . ?
N17 C28 N22 114.4(3) . . ?
N17 C28 H28A 108.7 . . ?
N22 C28 H28A 108.7 . . ?
N17 C28 H28B 108.7 . . ?
N22 C28 H28B 108.7 . . ?
H28A C28 H28B 107.6 . . ?
O22 C29 N20 126.8(3) . . ?
O22 C29 N19 125.5(3) . . ?
N20 C29 N19 107.7(3) . . ?
N19 C30 N22 115.2(3) . . ?
N19 C30 C31 102.7(3) . . ?
N22 C30 C31 103.5(3) . . ?
N19 C30 H30 111.6 . . ?
N22 C30 H30 111.6 . . ?
C31 C30 H30 111.6 . . ?
N21 C31 N20 115.1(3) . . ?
N21 C31 C30 102.7(3) . . ?
N20 C31 C30 103.4(3) . . ?
N21 C31 H31 111.7 . . ?
N20 C31 H31 111.7 . . ?
C30 C31 H31 111.7 . . ?
O23 C32 N21 125.3(3) . . ?
O23 C32 N22 126.6(3) . . ?
N21 C32 N22 108.1(3) . . ?
N23 C33 N20 113.4(3) . . ?
N23 C33 H33C 108.9 . . ?
N20 C33 H33C 108.9 . . ?
N23 C33 H33D 108.9 . . ?
N20 C33 H33D 108.9 . . ?
H33C C33 H33D 107.7 . . ?
N21 C34 N26 114.1(3) . . ?
N21 C34 H34C 108.7 . . ?
N26 C34 H34C 108.7 . . ?
N21 C34 H34D 108.7 . . ?
N26 C34 H34D 108.7 . . ?
H34C C34 H34D 107.6 . . ?
O24 C35 N24 125.7(3) . . ?
O24 C35 N23 126.3(3) . . ?
N24 C35 N23 108.0(3) . . ?
N23 C36 N26 114.5(3) . . ?
N23 C36 C37 103.0(3) . . ?
N26 C36 C37 103.2(3) . . ?
N23 C36 H36 111.8 . . ?
N26 C36 H36 111.8 . . ?
C37 C36 H36 111.8 . . ?
N24 C37 N25 115.0(3) . . ?
N24 C37 C36 103.1(3) . . ?
N25 C37 C36 103.1(3) . . ?
N24 C37 H37 111.7 . . ?
N25 C37 H37 111.7 . . ?
C36 C37 H37 111.7 . . ?
O25 C38 N25 125.6(3) . . ?
O25 C38 N26 125.5(3) . . ?
N25 C38 N26 108.8(3) . . ?
N24 C39 N3 113.4(3) . . ?
N24 C39 H39C 108.9 . . ?
N3 C39 H39C 108.9 . . ?
N24 C39 H39D 108.9 . . ?
N3 C39 H39D 108.9 . . ?
H39C C39 H39D 107.7 . . ?
N6 C40 N25 114.3(3) . . ?
N6 C40 H40C 108.7 . . ?
N25 C40 H40C 108.7 . . ?
N6 C40 H40D 108.7 . . ?
N25 C40 H40D 108.7 . . ?
H40C C40 H40D 107.6 . . ?
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 O12 2.497(3) . ?
Ce O9 2.497(2) . ?
Ce O11 2.502(3) . ?
Ce O1 2.503(2) . ?
Ce O10 2.511(2) . ?
Ce O13 2.526(3) . ?
Ce O8 2.548(3) . ?
Ce O6 2.614(2) . ?
Ce O5 2.650(3) . ?
O1 C2 1.251(5) . ?
O2 C2 1.243(5) . ?
O3 C4 1.191(5) . ?
O4 C4 1.310(5) . ?
O4 H4 0.9844 . ?
O5 N2 1.267(4) . ?
O6 N2 1.276(4) . ?
O7 N2 1.224(4) . ?
O8 H8A 0.8837 . ?
O8 H8B 0.9847 . ?
O9 H9A 0.8998 . ?
O9 H9B 0.8932 . ?
O10 H10A 0.8203 . ?
O10 H10B 0.8676 . ?
O11 H11A 0.7510 . ?
O11 H11B 0.9697 . ?
O12 H12A 0.8743 . ?
O12 H12B 0.8067 . ?
O13 H13A 0.8835 . ?
O13 H13B 0.9411 . ?
O14 C5 1.220(4) . ?
O15 C8 1.218(4) . ?
O16 C11 1.233(4) . ?
O17 C14 1.231(4) . ?
O18 C17 1.225(4) . ?
O19 C20 1.231(5) . ?
O20 C23 1.224(4) . ?
O21 C26 1.223(4) . ?
O22 C29 1.220(4) . ?
O23 C32 1.219(4) . ?
O24 C35 1.223(4) . ?
O25 C38 1.234(4) . ?
O26 N27 1.255(4) . ?
O27 N27 1.238(4) . ?
O28 N27 1.254(4) . ?
O29 N28 1.268(4) . ?
O30 N28 1.236(4) . ?
O31 N28 1.226(5) . ?
O32 H32A 0.8252 . ?
O32 H32B 0.9410 . ?
O33 H33A 0.9621 . ?
O33 H33B 0.9381 . ?
O34 H34A 0.9531 . ?
O34 H34B 0.7378 . ?
O35 H35A 0.8713 . ?
O35 H35B 0.8860 . ?
O36 H36A 0.8891 . ?
O36 H36B 0.9548 . ?
O37 H37A 0.9924 . ?
O37 H37B 0.8810 . ?
O38 H38A 0.9911 . ?
O38 H38B 0.8643 . ?
O39 H39A 0.8917 . ?
O39 H39B 0.9131 . ?
O40 H40A 0.9497 . ?
O40 H40B 0.9008 . ?
N1 C3 1.474(4) . ?
N1 C1 1.485(5) . ?
N1 H1A 0.9310 . ?
N1 H1B 0.9195 . ?
N3 C5 1.361(5) . ?
N3 C6 1.449(5) . ?
N3 C39 1.450(5) . ?
N4 C5 1.362(5) . ?
N4 C9 1.441(5) . ?
N4 C7 1.458(4) . ?
N5 C8 1.371(5) . ?
N5 C10 1.448(5) . ?
N5 C7 1.451(5) . ?
N6 C8 1.370(5) . ?
N6 C40 1.444(5) . ?
N6 C6 1.453(4) . ?
N7 C11 1.364(5) . ?
N7 C12 1.441(5) . ?
N7 C9 1.450(4) . ?
N8 C11 1.359(5) . ?
N8 C15 1.445(4) . ?
N8 C13 1.452(5) . ?
N9 C14 1.357(5) . ?
N9 C13 1.441(5) . ?
N9 C16 1.444(5) . ?
N10 C14 1.359(5) . ?
N10 C10 1.443(5) . ?
N10 C12 1.459(4) . ?
N11 C17 1.367(5) . ?
N11 C18 1.445(5) . ?
N11 C15 1.450(4) . ?
N12 C17 1.366(5) . ?
N12 C21 1.439(5) . ?
N12 C19 1.449(5) . ?
N13 C20 1.366(5) . ?
N13 C22 1.445(5) . ?
N13 C19 1.451(5) . ?
N14 C20 1.358(5) . ?
N14 C18 1.453(5) . ?
N14 C16 1.457(5) . ?
N15 C23 1.369(5) . ?
N15 C21 1.446(4) . ?
N15 C24 1.447(4) . ?
N16 C23 1.371(5) . ?
N16 C25 1.451(4) . ?
N16 C27 1.453(5) . ?
N17 C26 1.369(5) . ?
N17 C28 1.441(5) . ?
N17 C25 1.449(4) . ?
N18 C26 1.366(5) . ?
N18 C22 1.446(5) . ?
N18 C24 1.447(5) . ?
N19 C29 1.375(4) . ?
N19 C27 1.441(4) . ?
N19 C30 1.445(4) . ?
N20 C29 1.372(4) . ?
N20 C33 1.451(4) . ?
N20 C31 1.454(4) . ?
N21 C32 1.369(5) . ?
N21 C34 1.439(4) . ?
N21 C31 1.449(4) . ?
N22 C32 1.380(4) . ?
N22 C28 1.452(4) . ?
N22 C30 1.458(4) . ?
N23 C35 1.370(4) . ?
N23 C33 1.439(4) . ?
N23 C36 1.447(4) . ?
N24 C35 1.367(5) . ?
N24 C39 1.434(5) . ?
N24 C37 1.447(4) . ?
N25 C38 1.361(4) . ?
N25 C40 1.454(5) . ?
N25 C37 1.458(5) . ?
N26 C38 1.373(5) . ?
N26 C34 1.453(4) . ?
N26 C36 1.454(4) . ?
C1 C2 1.513(5) . ?
C1 H1C 0.9700 . ?
C1 H1D 0.9700 . ?
C3 C4 1.501(5) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C6 C7 1.557(5) . ?
C6 H6 0.9800 . ?
C7 H7 0.9800 . ?
C9 H9C 0.9700 . ?
C9 H9D 0.9700 . ?
C10 H10C 0.9700 . ?
C10 H10D 0.9700 . ?
C12 C13 1.555(5) . ?
C12 H12 0.9800 . ?
C13 H13 0.9800 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C18 C19 1.556(5) . ?
C18 H18 0.9800 . ?
C19 H19 0.9800 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C24 C25 1.555(5) . ?
C24 H24 0.9800 . ?
C25 H25 0.9800 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C30 C31 1.559(5) . ?
C30 H30 0.9800 . ?
C31 H31 0.9800 . ?
C33 H33C 0.9700 . ?
C33 H33D 0.9700 . ?
C34 H34C 0.9700 . ?
C34 H34D 0.9700 . ?
C36 C37 1.558(5) . ?
C36 H36 0.9800 . ?
C37 H37 0.9800 . ?
C39 H39C 0.9700 . ?
C39 H39D 0.9700 . ?
C40 H40C 0.9700 . ?
C40 H40D 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 O16 0.93 2.00 2.881(4) 158.0 .
N1 H1B O18 0.92 2.10 3.002(4) 165.0 .
O4 H4 O32 0.98 1.64 2.614(4) 169.5 .
O8 H8A O21 0.88 1.89 2.738(4) 159.5 4_675
O8 H8B O45 0.98 1.87 2.783(9) 153.1 .
O9 H9A O23 0.90 1.90 2.741(4) 155.1 4_675
O9 H9B O33 0.89 1.82 2.712(4) 176.9 .
O10 H10A O18 0.82 2.02 2.812(3) 163.9 .
O10 H10B O26 0.87 1.86 2.713(4) 169.7 .
O11 H11A O34 0.75 2.02 2.769(4) 177.0 .
O11 H11B O35 0.97 1.78 2.731(4) 165.5 .
O12 H12A O2 0.87 1.73 2.596(4) 168.5 .
O12 H12B O46 0.81 2.09 2.859(8) 159.9 .
O13 H13A O16 0.88 1.88 2.734(3) 163.4 .
O13 H13B O36 0.94 1.89 2.777(4) 156.7 .
O32 H32A O17 0.83 1.98 2.774(5) 162.6 .
O32 H32B O19 0.94 1.95 2.777(4) 145.9 .
O33 H33A O25 0.96 1.87 2.812(4) 164.4 4_675
O33 H33B O32 0.94 1.89 2.828(4) 172.8 4_675
O34 H34A O20 0.95 2.25 2.877(4) 122.8 .
O34 H34B O30 0.74 2.26 2.979(4) 166.6 .
O35 H35A O41 0.87 1.94 2.802(5) 168.3 .
O35 H35B O28 0.89 1.89 2.724(4) 155.0 2_545
O36 H36A O38 0.89 1.91 2.752(4) 158.6 .
O36 H36B O39 0.95 1.77 2.720(4) 174.3 .
O37 H37A O6 0.99 1.85 2.831(4) 169.2 .
O37 H37B O41 0.88 2.06 2.935(5) 172.3 .
O38 H38A O25 0.99 1.84 2.825(4) 170.8 4_675
O38 H38B O29 0.86 2.05 2.889(5) 163.9 4_575
O39 H39A O31 0.89 2.13 3.011(5) 168.7 2_455
O39 H39B O37 0.91 1.85 2.746(4) 166.7 1_455
O40 H40A O14 0.95 1.89 2.842(5) 177.7 .
O40 H40B O43 0.90 1.95 2.808(8) 159.2 .
