#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:26:45 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179246 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/66/4316649.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_4316649
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 Eu N28 O45'
_chemical_formula_weight         1828.30
_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                 93.610(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.9937(4)
_cell_length_b                   19.7605(4)
_cell_length_c                   27.1926(9)
_cell_measurement_reflns_used    172037
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      2.55
_cell_volume                     6968.2(3)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
'Nonius Kappa-CCD area-detector diffractometer'
_diffrn_measurement_method
'two φ and five ω scans with 2° steps (483 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  0.0471
_diffrn_reflns_av_sigmaI/netI    0.0551
_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            172037
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         2.55
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.029
_exptl_absorpt_correction_T_max  0.940
_exptl_absorpt_correction_T_min  0.611
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.743
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             3768
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.064
_refine_diff_density_min         -0.679
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1036
_refine_ls_number_reflns         13179
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0413
_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)+(0.0564P)²+8.8098P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1075
_refine_ls_wR_factor_ref         0.1132
_reflns_number_gt                10701
_reflns_number_total             13179
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101396a_si_001_04.cif
_cod_data_source_block           4
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4316649
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
Eu Eu 0.020594(14) 0.741950(9) 0.135023(7) 0.02307(7) Uani 1 1 d . . .
O1 O -0.0930(2) 0.70155(13) 0.19703(10) 0.0294(6) Uani 1 1 d . . .
O2 O -0.1434(4) 0.59855(18) 0.17412(14) 0.0809(15) Uani 1 1 d . . .
O3 O -0.2600(3) 0.79487(19) 0.34876(14) 0.0683(12) Uani 1 1 d . . .
O4 O -0.3916(3) 0.73518(17) 0.37304(14) 0.0605(11) Uani 1 1 d . . .
H4 H -0.3989 0.7736 0.3940 0.073 Uiso 1 1 d R . .
O5 O 0.09976(19) 0.85790(13) 0.11731(10) 0.0285(6) Uani 1 1 d . . .
O6 O 0.2083(2) 0.78132(14) 0.14304(10) 0.0314(6) Uani 1 1 d . . .
O7 O 0.2644(2) 0.88074(15) 0.12308(10) 0.0360(7) Uani 1 1 d . . .
O8 O 0.1294(2) 0.68151(15) 0.07779(11) 0.0405(7) Uani 1 1 d . . .
H8A H 0.1629 0.7053 0.0547 0.049 Uiso 1 1 d R . .
H8B H 0.1243 0.6383 0.0688 0.049 Uiso 1 1 d R . .
O9 O -0.0346(2) 0.78234(14) 0.05343(10) 0.0336(6) Uani 1 1 d . . .
H9A H -0.0090 0.8155 0.0393 0.040 Uiso 1 1 d R . .
H9B H -0.0657 0.7591 0.0300 0.040 Uiso 1 1 d R . .
O10 O 0.0559(2) 0.79395(14) 0.21527(10) 0.0316(6) Uani 1 1 d . . .
H10A H 0.0220 0.7855 0.2411 0.038 Uiso 1 1 d R . .
H10B H 0.0903 0.8273 0.2226 0.038 Uiso 1 1 d R . .
O11 O 0.1107(2) 0.65122(14) 0.17847(10) 0.0381(7) Uani 1 1 d . . .
H11A H 0.0996 0.6428 0.2099 0.046 Uiso 1 1 d R . .
H11B H 0.1507 0.6218 0.1670 0.046 Uiso 1 1 d R . .
O12 O -0.0862(2) 0.65578(14) 0.09481(10) 0.0385(7) Uani 1 1 d . . .
H12A H -0.1065 0.6234 0.1172 0.046 Uiso 1 1 d R . .
H12B H -0.0723 0.6306 0.0721 0.046 Uiso 1 1 d R . .
O13 O -0.1205(2) 0.82204(14) 0.14022(10) 0.0303(6) Uani 1 1 d . . .
H13A H -0.1510 0.8290 0.1667 0.036 Uiso 1 1 d R . .
H13B H -0.1749 0.8232 0.1166 0.036 Uiso 1 1 d R . .
O14 O -0.4015(2) 0.73459(14) 0.19973(11) 0.0338(6) Uani 1 1 d . . .
O15 O -0.6202(2) 0.84996(14) 0.36467(10) 0.0326(6) Uani 1 1 d . . .
O16 O -0.19620(19) 0.83086(13) 0.23167(9) 0.0277(6) Uani 1 1 d . . .
O17 O -0.4231(2) 0.95878(15) 0.39599(11) 0.0387(7) Uani 1 1 d . . .
O18 O -0.0211(2) 0.77023(13) 0.30910(9) 0.0278(6) Uani 1 1 d . . .
O19 O -0.2480(2) 0.88735(15) 0.47338(10) 0.0370(7) Uani 1 1 d . . .
O20 O -0.0702(2) 0.62161(13) 0.35066(9) 0.0288(6) Uani 1 1 d . . .
O21 O -0.2820(2) 0.72133(14) 0.52302(10) 0.0331(6) Uani 1 1 d . . .
O22 O -0.26298(19) 0.50977(13) 0.31761(10) 0.0287(6) Uani 1 1 d . . .
O23 O -0.4956(2) 0.61073(13) 0.49278(10) 0.0292(6) Uani 1 1 d . . .
O24 O -0.4440(2) 0.56743(13) 0.23588(10) 0.0294(6) Uani 1 1 d . . .
O25 O -0.6656(2) 0.68133(13) 0.41142(9) 0.0286(6) Uani 1 1 d . . .
O26 O 0.1854(2) 0.90106(15) 0.22870(11) 0.0373(7) Uani 1 1 d . . .
O27 O 0.1598(2) 0.90498(18) 0.30671(12) 0.0497(8) Uani 1 1 d . . .
O28 O 0.2374(2) 0.98789(15) 0.27165(12) 0.0452(8) Uani 1 1 d . . .
O29 O 0.0940(2) 0.5126(2) 0.42728(14) 0.0617(10) Uani 1 1 d . . .
O30 O 0.1586(2) 0.56861(17) 0.37001(13) 0.0488(8) Uani 1 1 d . . .
O31 O 0.0660(3) 0.48116(19) 0.35179(16) 0.0681(12) Uani 1 1 d . . .
O32 O -0.4313(2) 0.82989(15) 0.43630(11) 0.0435(7) Uani 1 1 d . . .
H32A H -0.4377 0.8649 0.4199 0.052 Uiso 1 1 d R . .
H32B H -0.3761 0.8380 0.4593 0.052 Uiso 1 1 d R . .
O33 O -0.1171(2) 0.70948(16) -0.02507(11) 0.0457(8) Uani 1 1 d . . .
H33A H -0.1350 0.7409 -0.0511 0.055 Uiso 1 1 d R . .
H33B H -0.0522 0.6967 -0.0348 0.055 Uiso 1 1 d R . .
O34 O 0.0653(3) 0.6110(2) 0.27183(12) 0.0747(13) Uani 1 1 d . . .
H34A H 0.0347 0.6459 0.2901 0.090 Uiso 1 1 d R . .
H34B H 0.0961 0.5990 0.2937 0.090 Uiso 1 1 d R . .
O35 O 0.2435(3) 0.55941(17) 0.14294(13) 0.0544(9) Uani 1 1 d . . .
H35A H 0.3022 0.5677 0.1307 0.065 Uiso 1 1 d R . .
H35B H 0.2624 0.5306 0.1666 0.065 Uiso 1 1 d R . .
O36 O -0.2925(2) 0.83297(16) 0.07423(11) 0.0433(7) Uani 1 1 d . . .
H36A H -0.2844 0.8569 0.0471 0.052 Uiso 1 1 d R . .
H36B H -0.3610 0.8441 0.0814 0.052 Uiso 1 1 d R . .
O37 O 0.4065(3) 0.74558(17) 0.11197(13) 0.0526(9) Uani 1 1 d . . .
H37A H 0.3349 0.7543 0.1203 0.063 Uiso 1 1 d R . .
H37B H 0.4124 0.7012 0.1101 0.063 Uiso 1 1 d R . .
O38 O -0.2958(2) 0.87841(16) -0.02113(11) 0.0409(7) Uani 1 1 d . . .
H38A H -0.2551 0.8535 -0.0447 0.049 Uiso 1 1 d R . .
H38B H -0.3350 0.9046 -0.0394 0.049 Uiso 1 1 d R . .
O39 O -0.4948(2) 0.86200(16) 0.08837(11) 0.0435(7) Uani 1 1 d . . .
H39A H -0.5237 0.8971 0.1027 0.052 Uiso 1 1 d R . .
H39B H -0.5224 0.8239 0.1011 0.052 Uiso 1 1 d R . .
O40 O -0.3982(4) 0.6378(3) 0.1224(2) 0.122(2) Uani 1 1 d . . .
H40A H -0.4026 0.6729 0.1460 0.147 Uiso 1 1 d R . .
H40B H -0.3619 0.6626 0.1020 0.147 Uiso 1 1 d R . .
O41 O 0.4185(4) 0.5966(3) 0.09617(18) 0.0990(15) Uani 1 1 d . . .
O42 O -0.7753(4) 0.8871(3) 0.4250(3) 0.136(2) Uani 1 1 d U . .
O43 O -0.3088(4) 0.6987(3) 0.0420(3) 0.126(2) Uani 1 1 d U . .
O44 O 0.3619(7) 0.4962(4) 0.0280(3) 0.074(2) Uani 1 1 d U . .
O45 O 0.1312(9) 0.5500(4) 0.0491(4) 0.108(3) Uani 0.50 1 d PU . .
O46 O -0.0586(8) 0.5440(4) 0.0273(3) 0.083(3) Uani 0.50 1 d PU . .
N1 N -0.2185(2) 0.70119(15) 0.27626(11) 0.0270(7) Uani 1 1 d . . .
H1A H -0.2273 0.7415 0.2594 0.032 Uiso 1 1 d R . .
H1B H -0.1582 0.7144 0.2920 0.032 Uiso 1 1 d R . .
N2 N 0.1930(2) 0.84168(16) 0.12754(11) 0.0264(7) Uani 1 1 d . . .
N3 N -0.5664(3) 0.73849(15) 0.22696(12) 0.0284(7) Uani 1 1 d . . .
N4 N -0.4816(2) 0.83404(16) 0.21909(12) 0.0278(7) Uani 1 1 d . . .
N5 N -0.5688(2) 0.88144(16) 0.28844(12) 0.0291(7) Uani 1 1 d . . .
N6 N -0.6548(2) 0.78505(16) 0.29501(11) 0.0257(7) Uani 1 1 d . . .
N7 N -0.3332(2) 0.90085(15) 0.24663(11) 0.0250(7) Uani 1 1 d . . .
N8 N -0.1820(2) 0.92023(15) 0.28603(12) 0.0263(7) Uani 1 1 d . . .
N9 N -0.2743(2) 0.96526(16) 0.35453(12) 0.0282(7) Uani 1 1 d . . .
N10 N -0.4240(2) 0.95379(17) 0.31205(12) 0.0306(7) Uani 1 1 d . . .
N11 N -0.0543(2) 0.87321(15) 0.34536(11) 0.0250(7) Uani 1 1 d . . .
N12 N 0.0054(2) 0.78943(15) 0.39257(11) 0.0260(7) Uani 1 1 d . . .
N13 N -0.0968(2) 0.83316(16) 0.45797(11) 0.0283(7) Uani 1 1 d . . .
N14 N -0.1420(3) 0.92366(16) 0.41378(12) 0.0298(7) Uani 1 1 d . . .
N15 N -0.0256(2) 0.67679(15) 0.42403(11) 0.0245(7) Uani 1 1 d . . .
N16 N -0.1215(2) 0.58433(15) 0.42570(11) 0.0247(7) Uani 1 1 d . . .
N17 N -0.2036(2) 0.62387(15) 0.49805(11) 0.0253(7) Uani 1 1 d . . .
N18 N -0.1212(2) 0.72085(16) 0.49104(12) 0.0272(7) Uani 1 1 d . . .
N19 N -0.2584(2) 0.50526(16) 0.40227(11) 0.0251(7) Uani 1 1 d . . .
N20 N -0.4094(2) 0.49652(15) 0.36067(11) 0.0231(7) Uani 1 1 d . . .
N21 N -0.5024(2) 0.52892(15) 0.43262(11) 0.0230(7) Uani 1 1 d . . .
N22 N -0.3502(2) 0.55351(15) 0.47025(11) 0.0234(7) Uani 1 1 d . . .
N23 N -0.5411(2) 0.53435(15) 0.30002(11) 0.0239(7) Uani 1 1 d . . .
N24 N -0.5887(2) 0.62518(16) 0.25718(11) 0.0258(7) Uani 1 1 d . . .
N25 N -0.6771(2) 0.67118(15) 0.32689(11) 0.0240(7) Uani 1 1 d . . .
N26 N -0.6171(2) 0.58366(15) 0.37151(11) 0.0235(7) Uani 1 1 d . . .
N27 N 0.1938(2) 0.93141(18) 0.26944(14) 0.0337(8) Uani 1 1 d . . .
N28 N 0.1065(2) 0.51982(18) 0.38175(14) 0.0364(8) Uani 1 1 d . . .
C1 C -0.2094(3) 0.64021(19) 0.24539(14) 0.0285(9) Uani 1 1 d . . .
H1C H -0.2780 0.6264 0.2333 0.034 Uiso 1 1 calc R . .
H1D H -0.1805 0.6039 0.2659 0.034 Uiso 1 1 calc R . .
C2 C -0.1436(3) 0.6488(2) 0.20155(15) 0.0354(10) Uani 1 1 d . . .
C3 C -0.2999(3) 0.6891(2) 0.31110(15) 0.0322(9) Uani 1 1 d . . .
H3A H -0.2830 0.6484 0.3299 0.039 Uiso 1 1 calc R . .
H3B H -0.3648 0.6812 0.2924 0.039 Uiso 1 1 calc R . .
C4 C -0.3136(3) 0.7465(2) 0.34635(15) 0.0306(9) Uani 1 1 d . . .
C5 C -0.4753(3) 0.76595(19) 0.21381(14) 0.0265(8) Uani 1 1 d . . .
C6 C -0.6378(3) 0.78854(19) 0.24272(14) 0.0257(8) Uani 1 1 d . . .
H6 H -0.7028 0.7882 0.2223 0.031 Uiso 1 1 calc R . .
C7 C -0.5783(3) 0.85658(19) 0.23813(14) 0.0259(8) Uani 1 1 d . . .
H7 H -0.6153 0.8884 0.2158 0.031 Uiso 1 1 calc R . .
C8 C -0.6149(3) 0.83983(19) 0.32067(14) 0.0268(8) Uani 1 1 d . . .
C9 C -0.4009(3) 0.87913(19) 0.20528(14) 0.0258(8) Uani 1 1 d . . .
H9C H -0.4320 0.9187 0.1893 0.031 Uiso 1 1 calc R . .
H9D H -0.3601 0.8565 0.1815 0.031 Uiso 1 1 calc R . .
C10 C -0.5337(3) 0.94903(19) 0.30193(16) 0.0308(9) Uani 1 1 d . . .
H10C H -0.5541 0.9799 0.2753 0.037 Uiso 1 1 calc R . .
H10D H -0.5678 0.9634 0.3309 0.037 Uiso 1 1 calc R . .
C11 C -0.2336(3) 0.87936(19) 0.25313(14) 0.0261(8) Uani 1 1 d . . .
C12 C -0.3504(3) 0.96184(18) 0.27423(14) 0.0256(8) Uani 1 1 d . . .
H12 H -0.3684 1.0002 0.2525 0.031 Uiso 1 1 calc R . .
C13 C -0.2468(3) 0.97342(19) 0.30408(14) 0.0265(8) Uani 1 1 d . . .
H13 H -0.2185 1.0185 0.2982 0.032 Uiso 1 1 calc R . .
C14 C -0.3780(3) 0.95925(19) 0.35750(15) 0.0295(9) Uani 1 1 d . . .
C15 C -0.0743(3) 0.91174(19) 0.30047(14) 0.0257(8) Uani 1 1 d . . .
H15A H -0.0431 0.9561 0.3048 0.031 Uiso 1 1 calc R . .
H15B H -0.0412 0.8893 0.2740 0.031 Uiso 1 1 calc R . .
C16 C -0.2041(3) 0.98054(19) 0.39650(15) 0.0314(9) Uani 1 1 d . . .
H16A H -0.1588 1.0170 0.3877 0.038 Uiso 1 1 calc R . .
H16B H -0.2437 0.9966 0.4233 0.038 Uiso 1 1 calc R . .
C17 C -0.0238(3) 0.80747(19) 0.34552(14) 0.0238(8) Uani 1 1 d . . .
C18 C -0.0450(3) 0.90380(19) 0.39410(14) 0.0272(8) Uani 1 1 d . . .
H18 H 0.0053 0.9408 0.3959 0.033 Uiso 1 1 calc R . .
C19 C -0.0097(3) 0.84335(19) 0.42762(14) 0.0270(8) Uani 1 1 d . . .
H19 H 0.0538 0.8537 0.4476 0.032 Uiso 1 1 calc R . .
C20 C -0.1702(3) 0.8815(2) 0.45004(15) 0.0303(9) Uani 1 1 d . . .
C21 C 0.0476(3) 0.72402(19) 0.40558(14) 0.0256(8) Uani 1 1 d . . .
H21A H 0.1037 0.7300 0.4305 0.031 Uiso 1 1 calc R . .
H21B H 0.0764 0.7045 0.3767 0.031 Uiso 1 1 calc R . .
C22 C -0.0935(3) 0.79036(19) 0.50137(14) 0.0298(9) Uani 1 1 d . . .
H22A H -0.0244 0.7916 0.5171 0.036 Uiso 1 1 calc R . .
H22B H -0.1401 0.8087 0.5245 0.036 Uiso 1 1 calc R . .
C23 C -0.0720(3) 0.62691(19) 0.39578(14) 0.0248(8) Uani 1 1 d . . .
C24 C -0.0477(3) 0.67125(18) 0.47533(13) 0.0236(8) Uani 1 1 d . . .
H24 H 0.0154 0.6705 0.4971 0.028 Uiso 1 1 calc R . .
C25 C -0.1084(3) 0.60405(19) 0.47741(13) 0.0240(8) Uani 1 1 d . . .
H25 H -0.0710 0.5698 0.4975 0.029 Uiso 1 1 calc R . .
C26 C -0.2100(3) 0.6920(2) 0.50562(13) 0.0267(8) Uani 1 1 d . . .
C27 C -0.1494(3) 0.51555(18) 0.41072(15) 0.0254(8) Uani 1 1 d . . .
H27A H -0.1161 0.5048 0.3807 0.030 Uiso 1 1 calc R . .
H27B H -0.1232 0.4844 0.4361 0.030 Uiso 1 1 calc R . .
C28 C -0.2815(3) 0.5766(2) 0.51132(13) 0.0258(8) Uani 1 1 d . . .
H28A H -0.3226 0.5976 0.5356 0.031 Uiso 1 1 calc R . .
H28B H -0.2477 0.5375 0.5267 0.031 Uiso 1 1 calc R . .
C29 C -0.3056(3) 0.50466(17) 0.35642(13) 0.0222(8) Uani 1 1 d . . .
C30 C -0.3290(3) 0.49423(18) 0.44076(13) 0.0223(8) Uani 1 1 d . . .
H30 H -0.3085 0.4553 0.4614 0.027 Uiso 1 1 calc R . .
C31 C -0.4332(3) 0.48146(18) 0.41086(13) 0.0220(8) Uani 1 1 d . . .
H31 H -0.4566 0.4346 0.4143 0.026 Uiso 1 1 calc R . .
C32 C -0.4530(3) 0.56947(18) 0.46730(13) 0.0236(8) Uani 1 1 d . . .
C33 C -0.4772(3) 0.47861(18) 0.31803(13) 0.0240(8) Uani 1 1 d . . .
H33C H -0.4357 0.4631 0.2918 0.029 Uiso 1 1 calc R . .
H33D H -0.5212 0.4414 0.3268 0.029 Uiso 1 1 calc R . .
C34 C -0.6069(3) 0.54073(19) 0.41463(13) 0.0241(8) Uani 1 1 d . . .
H34C H -0.6438 0.5614 0.4407 0.029 Uiso 1 1 calc R . .
H34D H -0.6393 0.4975 0.4068 0.029 Uiso 1 1 calc R . .
C35 C -0.5169(3) 0.57504(18) 0.26200(13) 0.0243(8) Uani 1 1 d . . .
C36 C -0.6340(3) 0.55542(18) 0.32242(13) 0.0214(8) Uani 1 1 d . . .
H36 H -0.6861 0.5195 0.3213 0.026 Uiso 1 1 calc R . .
C37 C -0.6702(3) 0.61764(18) 0.29080(14) 0.0247(8) Uani 1 1 d . . .
H37 H -0.7369 0.6092 0.2730 0.030 Uiso 1 1 calc R . .
C38 C -0.6539(3) 0.64906(18) 0.37320(14) 0.0241(8) Uani 1 1 d . . .
C39 C -0.5961(3) 0.66936(19) 0.21501(14) 0.0286(8) Uani 1 1 d . . .
H39C H -0.6665 0.6691 0.2009 0.034 Uiso 1 1 calc R . .
H39D H -0.5522 0.6521 0.1903 0.034 Uiso 1 1 calc R . .
C40 C -0.7232(3) 0.73670(19) 0.31573(15) 0.0274(8) Uani 1 1 d . . .
H40C H -0.7825 0.7303 0.2927 0.033 Uiso 1 1 calc R . .
H40D H -0.7478 0.7555 0.3458 0.033 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'
Eu Eu -0.1578 3.6682 '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
O11 Eu O12 86.84(11) . . ?
O11 Eu O9 143.18(10) . . ?
O12 Eu O9 71.88(9) . . ?
O11 Eu O10 79.40(10) . . ?
O12 Eu O10 140.86(9) . . ?
O9 Eu O10 135.34(10) . . ?
O11 Eu O13 143.14(9) . . ?
O12 Eu O13 94.10(10) . . ?
O9 Eu O13 70.02(9) . . ?
O10 Eu O13 76.87(9) . . ?
O11 Eu O1 73.41(9) . . ?
O12 Eu O1 74.18(9) . . ?
O9 Eu O1 125.62(9) . . ?
O10 Eu O1 66.82(9) . . ?
O13 Eu O1 71.47(9) . . ?
O11 Eu O8 70.74(9) . . ?
O12 Eu O8 73.12(10) . . ?
O9 Eu O8 74.40(10) . . ?
O10 Eu O8 133.32(10) . . ?
O13 Eu O8 144.39(10) . . ?
O1 Eu O8 132.07(9) . . ?
O11 Eu O6 75.72(9) . . ?
O12 Eu O6 140.47(9) . . ?
O9 Eu O6 101.75(9) . . ?
O10 Eu O6 70.72(9) . . ?
O13 Eu O6 121.04(9) . . ?
O1 Eu O6 130.93(9) . . ?
O8 Eu O6 67.70(10) . . ?
O11 Eu O5 124.58(9) . . ?
O12 Eu O5 140.30(9) . . ?
O9 Eu O5 68.51(9) . . ?
O10 Eu O5 74.70(8) . . ?
O13 Eu O5 75.10(8) . . ?
O1 Eu O5 133.39(8) . . ?
O8 Eu O5 93.50(9) . . ?
O6 Eu O5 49.72(8) . . ?
C2 O1 Eu 133.5(2) . . ?
C4 O4 H4 107.7 . . ?
N2 O5 Eu 97.0(2) . . ?
N2 O6 Eu 97.3(2) . . ?
Eu O8 H8A 119.9 . . ?
Eu O8 H8B 126.9 . . ?
H8A O8 H8B 109.6 . . ?
Eu O9 H9A 125.0 . . ?
Eu O9 H9B 126.6 . . ?
H9A O9 H9B 105.0 . . ?
Eu O10 H10A 124.7 . . ?
Eu O10 H10B 129.2 . . ?
H10A O10 H10B 104.8 . . ?
Eu O11 H11A 120.4 . . ?
Eu O11 H11B 128.1 . . ?
H11A O11 H11B 111.3 . . ?
Eu O12 H12A 111.5 . . ?
Eu O12 H12B 128.4 . . ?
H12A O12 H12B 99.2 . . ?
Eu O13 H13A 123.1 . . ?
Eu O13 H13B 121.4 . . ?
H13A O13 H13B 101.9 . . ?
H32A O32 H32B 105.3 . . ?
H33A O33 H33B 98.5 . . ?
H34A O34 H34B 92.0 . . ?
H35A O35 H35B 100.9 . . ?
H36A O36 H36B 102.1 . . ?
H37A O37 H37B 105.9 . . ?
H38A O38 H38B 104.2 . . ?
H39A O39 H39B 107.0 . . ?
H40A O40 H40B 94.4 . . ?
C1 N1 C3 108.5(3) . . ?
C1 N1 H1A 115.7 . . ?
C3 N1 H1A 112.7 . . ?
C1 N1 H1B 113.9 . . ?
C3 N1 H1B 112.0 . . ?
H1A N1 H1B 93.6 . . ?
O7 N2 O5 122.8(3) . . ?
O7 N2 O6 121.4(3) . . ?
O5 N2 O6 115.9(3) . . ?
C5 N3 C6 112.9(3) . . ?
C5 N3 C39 122.5(3) . . ?
C6 N3 C39 123.1(3) . . ?
C5 N4 C9 122.4(3) . . ?
C5 N4 C7 113.5(3) . . ?
C9 N4 C7 124.1(3) . . ?
C8 N5 C10 122.3(3) . . ?
C8 N5 C7 112.7(3) . . ?
C10 N5 C7 123.8(3) . . ?
C8 N6 C40 123.1(3) . . ?
C8 N6 C6 112.6(3) . . ?
C40 N6 C6 123.2(3) . . ?
C11 N7 C12 111.7(3) . . ?
C11 N7 C9 122.2(3) . . ?
C12 N7 C9 123.0(3) . . ?
C11 N8 C15 123.0(3) . . ?
C11 N8 C13 112.5(3) . . ?
C15 N8 C13 124.5(3) . . ?
C14 N9 C16 123.3(3) . . ?
C14 N9 C13 111.8(3) . . ?
C16 N9 C13 122.9(3) . . ?
C14 N10 C10 124.0(3) . . ?
C14 N10 C12 111.6(3) . . ?
C10 N10 C12 124.0(3) . . ?
C17 N11 C15 122.9(3) . . ?
C17 N11 C18 112.8(3) . . ?
C15 N11 C18 123.3(3) . . ?
C17 N12 C21 123.1(3) . . ?
C17 N12 C19 112.6(3) . . ?
C21 N12 C19 124.3(3) . . ?
C20 N13 C22 121.6(3) . . ?
C20 N13 C19 112.1(3) . . ?
C22 N13 C19 123.9(3) . . ?
C20 N14 C16 122.8(3) . . ?
C20 N14 C18 112.4(3) . . ?
C16 N14 C18 124.7(3) . . ?
C23 N15 C21 123.2(3) . . ?
C23 N15 C24 112.3(3) . . ?
C21 N15 C24 124.0(3) . . ?
C23 N16 C27 121.9(3) . . ?
C23 N16 C25 112.3(3) . . ?
C27 N16 C25 122.0(3) . . ?
C26 N17 C28 123.5(3) . . ?
C26 N17 C25 112.8(3) . . ?
C28 N17 C25 123.7(3) . . ?
C26 N18 C22 123.0(3) . . ?
C26 N18 C24 112.8(3) . . ?
C22 N18 C24 122.6(3) . . ?
C29 N19 C27 122.2(3) . . ?
C29 N19 C30 113.1(3) . . ?
C27 N19 C30 124.7(3) . . ?
C29 N20 C31 111.9(3) . . ?
C29 N20 C33 120.8(3) . . ?
C31 N20 C33 123.1(3) . . ?
C32 N21 C34 122.3(3) . . ?
C32 N21 C31 112.6(3) . . ?
C34 N21 C31 124.3(3) . . ?
C32 N22 C30 111.7(3) . . ?
C32 N22 C28 121.4(3) . . ?
C30 N22 C28 123.1(3) . . ?
C35 N23 C33 123.4(3) . . ?
C35 N23 C36 112.9(3) . . ?
C33 N23 C36 123.6(3) . . ?
C35 N24 C39 121.9(3) . . ?
C35 N24 C37 112.8(3) . . ?
C39 N24 C37 123.4(3) . . ?
C38 N25 C37 112.1(3) . . ?
C38 N25 C40 123.3(3) . . ?
C37 N25 C40 123.5(3) . . ?
C38 N26 C34 122.4(3) . . ?
C38 N26 C36 111.0(3) . . ?
C34 N26 C36 121.4(3) . . ?
O27 N27 O28 121.2(4) . . ?
O27 N27 O26 120.1(3) . . ?
O28 N27 O26 118.8(4) . . ?
O31 N28 O30 122.8(4) . . ?
O31 N28 O29 120.6(4) . . ?
O30 N28 O29 116.6(4) . . ?
N1 C1 C2 115.1(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 126.2(4) . . ?
O2 C2 C1 113.9(3) . . ?
O1 C2 C1 119.9(3) . . ?
N1 C3 C4 113.8(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 125.8(4) . . ?
O3 C4 C3 123.5(4) . . ?
O4 C4 C3 110.7(3) . . ?
O14 C5 N4 126.1(4) . . ?
O14 C5 N3 126.0(4) . . ?
N4 C5 N3 107.9(3) . . ?
N3 C6 N6 113.5(3) . . ?
N3 C6 C7 103.6(3) . . ?
N6 C6 C7 103.0(3) . . ?
N3 C6 H6 112.0 . . ?
N6 C6 H6 112.0 . . ?
C7 C6 H6 112.0 . . ?
N5 C7 N4 114.4(3) . . ?
N5 C7 C6 103.3(3) . . ?
N4 C7 C6 102.0(3) . . ?
N5 C7 H7 112.1 . . ?
N4 C7 H7 112.1 . . ?
C6 C7 H7 112.1 . . ?
O15 C8 N5 125.8(4) . . ?
O15 C8 N6 125.8(4) . . ?
N5 C8 N6 108.4(3) . . ?
N4 C9 N7 113.3(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 108.8 . . ?
N5 C10 H10C 108.8 . . ?
N10 C10 H10D 108.8 . . ?
N5 C10 H10D 108.8 . . ?
H10C C10 H10D 107.7 . . ?
O16 C11 N8 125.6(3) . . ?
O16 C11 N7 125.3(4) . . ?
N8 C11 N7 109.1(3) . . ?
N7 C12 N10 113.9(3) . . ?
N7 C12 C13 103.8(3) . . ?
N10 C12 C13 103.5(3) . . ?
N7 C12 H12 111.7 . . ?
N10 C12 H12 111.7 . . ?
C13 C12 H12 111.7 . . ?
N9 C13 N8 115.0(3) . . ?
N9 C13 C12 102.8(3) . . ?
N8 C13 C12 102.7(3) . . ?
N9 C13 H13 111.8 . . ?
N8 C13 H13 111.8 . . ?
C12 C13 H13 111.8 . . ?
O17 C14 N10 125.0(4) . . ?
O17 C14 N9 125.3(4) . . ?
N10 C14 N9 109.7(3) . . ?
N8 C15 N11 114.3(3) . . ?
N8 C15 H15A 108.7 . . ?
N11 C15 H15A 108.7 . . ?
N8 C15 H15B 108.7 . . ?
N11 C15 H15B 108.7 . . ?
H15A C15 H15B 107.6 . . ?
N14 C16 N9 113.9(3) . . ?
N14 C16 H16A 108.8 . . ?
N9 C16 H16A 108.8 . . ?
N14 C16 H16B 108.8 . . ?
N9 C16 H16B 108.8 . . ?
H16A C16 H16B 107.7 . . ?
O18 C17 N11 126.1(3) . . ?
O18 C17 N12 125.3(3) . . ?
N11 C17 N12 108.5(3) . . ?
N14 C18 N11 115.1(3) . . ?
N14 C18 C19 102.9(3) . . ?
N11 C18 C19 102.7(3) . . ?
N14 C18 H18 111.8 . . ?
N11 C18 H18 111.8 . . ?
C19 C18 H18 111.8 . . ?
N12 C19 N13 114.4(3) . . ?
N12 C19 C18 103.1(3) . . ?
N13 C19 C18 103.1(3) . . ?
N12 C19 H19 111.9 . . ?
N13 C19 H19 111.9 . . ?
C18 C19 H19 111.9 . . ?
O19 C20 N13 125.1(4) . . ?
O19 C20 N14 125.7(4) . . ?
N13 C20 N14 109.1(3) . . ?
N12 C21 N15 114.6(3) . . ?
N12 C21 H21A 108.6 . . ?
N15 C21 H21A 108.6 . . ?
N12 C21 H21B 108.6 . . ?
N15 C21 H21B 108.6 . . ?
H21A C21 H21B 107.6 . . ?
N18 C22 N13 113.7(3) . . ?
N18 C22 H22A 108.8 . . ?
N13 C22 H22A 108.8 . . ?
N18 C22 H22B 108.8 . . ?
N13 C22 H22B 108.8 . . ?
H22A C22 H22B 107.7 . . ?
O20 C23 N16 125.6(4) . . ?
O20 C23 N15 125.8(3) . . ?
N16 C23 N15 108.6(3) . . ?
N15 C24 N18 114.0(3) . . ?
N15 C24 C25 103.5(3) . . ?
N18 C24 C25 102.8(3) . . ?
N15 C24 H24 111.9 . . ?
N18 C24 H24 111.9 . . ?
C25 C24 H24 111.9 . . ?
N17 C25 N16 113.3(3) . . ?
N17 C25 C24 103.4(3) . . ?
N16 C25 C24 102.9(3) . . ?
N17 C25 H25 112.2 . . ?
N16 C25 H25 112.2 . . ?
C24 C25 H25 112.2 . . ?
O21 C26 N17 125.5(3) . . ?
O21 C26 N18 126.6(4) . . ?
N17 C26 N18 107.9(3) . . ?
N19 C27 N16 113.7(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 114.7(3) . . ?
N17 C28 H28A 108.6 . . ?
N22 C28 H28A 108.6 . . ?
N17 C28 H28B 108.6 . . ?
N22 C28 H28B 108.6 . . ?
H28A C28 H28B 107.6 . . ?
O22 C29 N19 126.1(3) . . ?
O22 C29 N20 125.6(3) . . ?
N19 C29 N20 108.3(3) . . ?
N19 C30 N22 115.2(3) . . ?
N19 C30 C31 102.5(3) . . ?
N22 C30 C31 103.3(3) . . ?
N19 C30 H30 111.7 . . ?
N22 C30 H30 111.7 . . ?
C31 C30 H30 111.7 . . ?
N20 C31 N21 115.2(3) . . ?
N20 C31 C30 103.2(3) . . ?
N21 C31 C30 102.9(3) . . ?
N20 C31 H31 111.6 . . ?
N21 C31 H31 111.6 . . ?
C30 C31 H31 111.6 . . ?
O23 C32 N21 124.8(3) . . ?
O23 C32 N22 126.4(3) . . ?
N21 C32 N22 108.6(3) . . ?
N23 C33 N20 113.0(3) . . ?
N23 C33 H33C 109.0 . . ?
N20 C33 H33C 109.0 . . ?
N23 C33 H33D 109.0 . . ?
N20 C33 H33D 109.0 . . ?
H33C C33 H33D 107.8 . . ?
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 125.6(3) . . ?
O24 C35 N23 126.2(3) . . ?
N24 C35 N23 108.2(3) . . ?
N23 C36 N26 114.6(3) . . ?
N23 C36 C37 103.0(3) . . ?
N26 C36 C37 103.1(3) . . ?
N23 C36 H36 111.8 . . ?
N26 C36 H36 111.8 . . ?
C37 C36 H36 111.8 . . ?
N24 C37 N25 115.6(3) . . ?
N24 C37 C36 102.9(3) . . ?
N25 C37 C36 103.4(3) . . ?
N24 C37 H37 111.5 . . ?
N25 C37 H37 111.5 . . ?
C36 C37 H37 111.5 . . ?
O25 C38 N25 125.8(3) . . ?
O25 C38 N26 124.9(3) . . ?
N25 C38 N26 109.3(3) . . ?
N24 C39 N3 112.9(3) . . ?
N24 C39 H39C 109.0 . . ?
N3 C39 H39C 109.0 . . ?
N24 C39 H39D 109.0 . . ?
N3 C39 H39D 109.0 . . ?
H39C C39 H39D 107.8 . . ?
N6 C40 N25 114.6(3) . . ?
N6 C40 H40C 108.6 . . ?
N25 C40 H40C 108.6 . . ?
N6 C40 H40D 108.6 . . ?
N25 C40 H40D 108.6 . . ?
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
Eu O11 2.409(3) . ?
Eu O12 2.414(3) . ?
Eu O9 2.424(3) . ?
Eu O10 2.429(3) . ?
Eu O13 2.433(3) . ?
Eu O1 2.444(2) . ?
Eu O8 2.475(3) . ?
Eu O6 2.557(3) . ?
Eu O5 2.569(3) . ?
O1 C2 1.242(5) . ?
O2 C2 1.242(5) . ?
O3 C4 1.182(5) . ?
O4 C4 1.303(5) . ?
O4 H4 0.9590 . ?
O5 N2 1.267(4) . ?
O6 N2 1.276(4) . ?
O7 N2 1.219(4) . ?
O8 H8A 0.9158 . ?
O8 H8B 0.8895 . ?
O9 H9A 0.8385 . ?
O9 H9B 0.8647 . ?
O10 H10A 0.8689 . ?
O10 H10B 0.8151 . ?
O11 H11A 0.8904 . ?
O11 H11B 0.8522 . ?
O12 H12A 0.9334 . ?
O12 H12B 0.8211 . ?
O13 H13A 0.8539 . ?
O13 H13B 0.9257 . ?
O14 C5 1.223(5) . ?
O15 C8 1.219(5) . ?
O16 C11 1.237(4) . ?
O17 C14 1.231(5) . ?
O18 C17 1.236(4) . ?
O19 C20 1.232(5) . ?
O20 C23 1.233(4) . ?
O21 C26 1.221(4) . ?
O22 C29 1.226(4) . ?
O23 C32 1.225(4) . ?
O24 C35 1.228(4) . ?
O25 C38 1.237(4) . ?
O26 N27 1.258(4) . ?
O27 N27 1.246(5) . ?
O28 N27 1.251(4) . ?
O29 N28 1.267(5) . ?
O30 N28 1.232(4) . ?
O31 N28 1.213(5) . ?
O32 H32A 0.8242 . ?
O32 H32B 0.9355 . ?
O33 H33A 0.9594 . ?
O33 H33B 0.9334 . ?
O34 H34A 0.9512 . ?
O34 H34B 0.7342 . ?
O35 H35A 0.8669 . ?
O35 H35B 0.8838 . ?
O36 H36A 0.8867 . ?
O36 H36B 0.9492 . ?
O37 H37A 0.9869 . ?
O37 H37B 0.8810 . ?
O38 H38A 0.9881 . ?
O38 H38B 0.8614 . ?
O39 H39A 0.8901 . ?
O39 H39B 0.9117 . ?
O40 H40A 0.9480 . ?
O40 H40B 0.8978 . ?
N1 C1 1.478(5) . ?
N1 C3 1.483(5) . ?
N1 H1A 0.9220 . ?
N1 H1B 0.9070 . ?
N3 C5 1.369(5) . ?
N3 C6 1.440(5) . ?
N3 C39 1.451(5) . ?
N4 C5 1.356(5) . ?
N4 C9 1.444(5) . ?
N4 C7 1.459(5) . ?
N5 C8 1.367(5) . ?
N5 C10 1.451(5) . ?
N5 C7 1.451(5) . ?
N6 C8 1.372(5) . ?
N6 C40 1.443(5) . ?
N6 C6 1.454(5) . ?
N7 C11 1.364(5) . ?
N7 C12 1.445(5) . ?
N7 C9 1.448(5) . ?
N8 C11 1.351(5) . ?
N8 C15 1.439(5) . ?
N8 C13 1.451(5) . ?
N9 C14 1.360(5) . ?
N9 C16 1.447(5) . ?
N9 C13 1.448(5) . ?
N10 C14 1.343(5) . ?
N10 C10 1.438(5) . ?
N10 C12 1.456(5) . ?
N11 C17 1.358(5) . ?
N11 C15 1.448(5) . ?
N11 C18 1.455(5) . ?
N12 C17 1.359(5) . ?
N12 C21 1.440(5) . ?
N12 C19 1.451(5) . ?
N13 C20 1.357(5) . ?
N13 C22 1.450(5) . ?
N13 C19 1.457(5) . ?
N14 C20 1.359(5) . ?
N14 C16 1.445(5) . ?
N14 C18 1.454(5) . ?
N15 C23 1.366(5) . ?
N15 C21 1.445(5) . ?
N15 C24 1.446(5) . ?
N16 C23 1.361(5) . ?
N16 C27 1.458(5) . ?
N16 C25 1.459(5) . ?
N17 C26 1.366(5) . ?
N17 C28 1.440(5) . ?
N17 C25 1.444(5) . ?
N18 C26 1.367(5) . ?
N18 C22 1.443(5) . ?
N18 C24 1.452(5) . ?
N19 C29 1.354(5) . ?
N19 C27 1.435(5) . ?
N19 C30 1.451(4) . ?
N20 C29 1.370(5) . ?
N20 C31 1.449(5) . ?
N20 C33 1.456(5) . ?
N21 C32 1.366(5) . ?
N21 C34 1.433(5) . ?
N21 C31 1.451(4) . ?
N22 C32 1.370(5) . ?
N22 C30 1.456(5) . ?
N22 C28 1.458(5) . ?
N23 C35 1.362(5) . ?
N23 C33 1.446(5) . ?
N23 C36 1.447(4) . ?
N24 C35 1.362(5) . ?
N24 C39 1.440(5) . ?
N24 C37 1.449(5) . ?
N25 C38 1.349(5) . ?
N25 C37 1.450(5) . ?
N25 C40 1.450(5) . ?
N26 C38 1.380(5) . ?
N26 C34 1.447(5) . ?
N26 C36 1.451(5) . ?
C1 C2 1.520(5) . ?
C1 H1C 0.9700 . ?
C1 H1D 0.9700 . ?
C3 C4 1.503(6) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C6 C7 1.560(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 1.545(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 1.554(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 1.547(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 1.555(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 1.556(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 0.92 1.97 2.857(4) 160.3 .
N1 H1B O18 0.91 2.12 2.992(4) 160.2 .
O4 H4 O32 0.96 1.67 2.615(4) 167.1 .
O8 H8A O21 0.92 1.85 2.729(4) 159.1 4_675
O8 H8B O45 0.89 1.83 2.714(9) 172.7 .
O9 H9A O23 0.84 1.95 2.747(4) 159.6 4_675
O9 H9B O33 0.86 1.88 2.737(4) 172.5 .
O10 H10A O18 0.87 1.99 2.837(4) 165.5 .
O10 H10B O26 0.82 1.91 2.715(4) 168.7 .
O11 H11A O34 0.89 1.88 2.760(4) 169.9 .
O11 H11B O35 0.85 1.87 2.723(4) 177.5 .
O12 H12A O2 0.93 1.72 2.585(4) 152.8 .
O12 H12B O46 0.82 2.11 2.908(9) 162.5 .
O13 H13A O16 0.85 1.90 2.737(4) 167.1 .
O13 H13B O36 0.93 1.86 2.785(4) 172.8 .
O32 H32A O17 0.82 1.98 2.777(4) 162.9 .
O32 H32B O19 0.94 1.95 2.771(4) 145.9 .
O33 H33A O25 0.96 1.87 2.810(4) 165.0 4_675
O33 H33B O32 0.93 1.88 2.803(4) 171.5 4_675
O34 H34A O20 0.95 2.26 2.866(4) 121.2 .
O34 H34B O30 0.73 2.26 2.982(5) 166.9 .
O35 H35A O41 0.87 1.92 2.774(6) 169.9 .
O35 H35B O28 0.88 1.88 2.717(4) 157.8 2_545
O36 H36A O38 0.89 1.90 2.742(4) 157.6 .
O36 H36B O39 0.95 1.80 2.742(4) 173.7 .
O37 H37A O6 0.99 1.87 2.850(4) 170.9 .
O37 H37B O41 0.88 2.10 2.980(6) 172.5 .
O38 H38A O25 0.99 1.85 2.830(4) 171.0 4_675
O38 H38B O29 0.86 2.06 2.899(5) 164.3 4_575
O39 H39A O31 0.89 2.16 3.039(5) 168.0 2_455
O39 H39B O37 0.91 1.84 2.730(5) 166.3 1_455
O40 H40A O14 0.95 1.90 2.844(5) 171.8 .
O40 H40B O43 0.90 1.94 2.811(8) 161.4 .
