#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:13:32 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179051 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/13/4301368.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_4301368
loop_
_publ_author_name
'Pierre Thuéry'
_publ_section_title
;
Uranyl-Lanthanide Heterometallic Complexes with Cucurbit[6]uril and
Perrhenate Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              825
_journal_page_last               827
_journal_paper_doi               10.1021/ic802270n
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C36 H58 Lu N25 O44 Re4 U'
_chemical_formula_weight         2702.87
_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                 90.627(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.2658(4)
_cell_length_b                   25.7983(9)
_cell_length_c                   20.5848(8)
_cell_measurement_reflns_used    145913
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      3.02
_cell_volume                     6513.4(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, 1999)'
_computing_publication_material
'SHELXTL (Sheldrick, 1999); PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Nonius Kappa-CCD area-detector diffractometer'
_diffrn_measurement_method
'two φ and four ω scans with 2° steps (436 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  0.0631
_diffrn_reflns_av_sigmaI/netI    0.0701
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            145913
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         3.02
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    11.513
_exptl_absorpt_correction_T_max  0.501
_exptl_absorpt_correction_T_min  0.306
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'translucent light yellow'
_exptl_crystal_density_diffrn    2.756
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             5056
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.631
_refine_diff_density_min         -4.536
_refine_diff_density_rms         0.257
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1000
_refine_ls_number_reflns         12334
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0366
_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)+(0.0372P)²+56.2756P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0933
_refine_ls_wR_factor_ref         0.0981
_reflns_number_gt                10077
_reflns_number_total             12334
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic802270n_si_001_4.cif
_cod_data_source_block           4
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4301368
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
U U -0.00228(3) 0.591830(13) 0.718072(15) 0.01636(9) Uani 1 1 d . . .
Lu Lu 0.19328(3) 0.802635(14) 0.679386(17) 0.01495(9) Uani 1 1 d . . .
Re1 Re -0.11629(3) 0.496826(14) 0.852000(17) 0.01735(9) Uani 1 1 d . . .
Re2 Re 0.30173(3) 0.739665(14) 0.846294(17) 0.01993(9) Uani 1 1 d . . .
Re3 Re -0.26652(3) 0.459780(17) 0.52254(2) 0.03145(11) Uani 1 1 d . . .
Re4 Re -0.09059(3) 0.953044(15) 0.770556(18) 0.02275(10) Uani 1 1 d . . .
O1 O -0.0853(5) 0.6477(2) 0.7177(3) 0.0194(13) Uani 1 1 d . . .
O2 O 0.0775(5) 0.5349(2) 0.7158(3) 0.0246(15) Uani 1 1 d . . .
O3 O 0.0863(4) 0.6171(2) 0.8149(3) 0.0174(13) Uani 1 1 d . . .
O4 O 0.3034(5) 0.6308(2) 1.0799(3) 0.0207(14) Uani 1 1 d . . .
O5 O -0.0281(5) 0.7296(2) 0.8280(3) 0.0181(13) Uani 1 1 d . . .
O6 O 0.2023(5) 0.7567(2) 1.0887(3) 0.0243(14) Uani 1 1 d . . .
O7 O 0.1380(5) 0.8474(2) 0.7704(3) 0.0177(13) Uani 1 1 d . . .
O8 O 0.3357(5) 0.8724(3) 1.0415(3) 0.0247(15) Uani 1 1 d . . .
O9 O 0.3607(4) 0.8335(2) 0.7121(3) 0.0187(13) Uani 1 1 d . . .
O10 O 0.5708(5) 0.8537(2) 0.9761(3) 0.0213(14) Uani 1 1 d . . .
O11 O 0.4860(5) 0.7007(2) 0.6930(3) 0.0194(13) Uani 1 1 d . . .
O12 O 0.6990(5) 0.7301(2) 0.9634(3) 0.0209(14) Uani 1 1 d . . .
O13 O 0.3501(5) 0.5987(2) 0.7435(3) 0.0229(14) Uani 1 1 d . . .
O14 O 0.5497(5) 0.6152(2) 1.0175(3) 0.0216(14) Uani 1 1 d . . .
O15 O -0.1039(5) 0.5546(2) 0.8047(3) 0.0227(14) Uani 1 1 d . . .
O16 O -0.1048(5) 0.4417(3) 0.8066(3) 0.0321(16) Uani 1 1 d . . .
O17 O -0.0143(5) 0.4961(3) 0.9103(3) 0.0299(16) Uani 1 1 d . . .
O18 O -0.2377(5) 0.4978(2) 0.8924(3) 0.0259(15) Uani 1 1 d . . .
O19 O 0.1613(5) 0.6386(3) 0.6925(3) 0.0277(15) Uani 1 1 d . . .
H19A H 0.2202 0.6213 0.7088 0.033 Uiso 1 1 d R . .
H19B H 0.1863 0.6706 0.7040 0.033 Uiso 1 1 d R . .
O20 O 0.0093(5) 0.5928(3) 0.6024(3) 0.0263(15) Uani 1 1 d U . .
O21 O -0.1570(5) 0.5444(3) 0.6748(3) 0.0362(17) Uani 1 1 d U . .
H21A H -0.1636 0.5099 0.6753 0.043 Uiso 1 1 d R A .
H21B H -0.2102 0.5573 0.6536 0.043 Uiso 1 1 d R . .
O22 O 0.2450(5) 0.7494(3) 0.7678(3) 0.0261(15) Uani 1 1 d . . .
O23 O 0.2062(5) 0.7130(3) 0.8958(3) 0.0338(17) Uani 1 1 d . . .
O24 O 0.3436(6) 0.7977(3) 0.8775(3) 0.0360(18) Uani 1 1 d . . .
O25 O 0.4106(5) 0.6986(3) 0.8415(3) 0.0342(18) Uani 1 1 d . . .
O26 O 0.2392(5) 0.9190(2) 0.6350(3) 0.0239(14) Uani 1 1 d . . .
O27 O 0.2735(5) 0.8457(2) 0.5876(3) 0.0190(13) Uani 1 1 d . . .
O28 O 0.3138(5) 0.9181(2) 0.5399(3) 0.0249(15) Uani 1 1 d . . .
O29 O 0.0471(5) 0.7531(2) 0.7065(3) 0.0193(13) Uani 1 1 d . . .
H29A H 0.0420 0.7445 0.7498 0.023 Uiso 1 1 d R . .
H29B H 0.0617 0.7243 0.6917 0.023 Uiso 1 1 d R . .
O30 O 0.0491(5) 0.8565(2) 0.6487(3) 0.0196(13) Uani 1 1 d . . .
H30A H 0.0281 0.8885 0.6644 0.024 Uiso 1 1 d R . .
H30B H 0.0165 0.8581 0.6141 0.024 Uiso 1 1 d R . .
O31 O 0.1172(5) 0.7698(2) 0.5852(3) 0.0220(14) Uani 1 1 d . . .
H31A H 0.0566 0.7599 0.5908 0.026 Uiso 1 1 d R . .
H31B H 0.1234 0.7855 0.5494 0.026 Uiso 1 1 d R . .
O32 O 0.3119(5) 0.7444(2) 0.6371(3) 0.0246(15) Uani 1 1 d . . .
H32A H 0.3754 0.7405 0.6492 0.030 Uiso 1 1 d R . .
H32B H 0.3075 0.7214 0.6097 0.030 Uiso 1 1 d R . .
O33 O -0.1865(8) 0.4711(4) 0.5897(5) 0.067(3) Uani 1 1 d U . .
O34 O -0.1821(6) 0.4555(3) 0.4559(4) 0.045(2) Uani 1 1 d U . .
O35 O -0.3597(6) 0.5085(3) 0.5130(4) 0.0383(18) Uani 1 1 d . . .
O36 O -0.3326(6) 0.4024(3) 0.5321(5) 0.057(3) Uani 1 1 d . . .
O37 O 0.0065(5) 0.9530(3) 0.7110(3) 0.0313(17) Uani 1 1 d . . .
O38 O -0.1480(5) 0.8920(3) 0.7751(4) 0.0384(19) Uani 1 1 d . . .
O39 O -0.1897(5) 0.9985(2) 0.7523(3) 0.0261(15) Uani 1 1 d . . .
O40 O -0.0284(6) 0.9675(3) 0.8435(3) 0.046(2) Uani 1 1 d . . .
O41 O -0.1523(5) 0.7897(3) 0.6753(3) 0.0329(17) Uani 1 1 d . . .
H41A H -0.0933 0.7753 0.6703 0.039 Uiso 1 1 d R . .
H41B H -0.2032 0.7836 0.6437 0.039 Uiso 1 1 d R . .
O42 O 0.4080(7) 0.5699(4) 0.6103(4) 0.065(3) Uani 1 1 d U . .
H42A H 0.3931 0.5819 0.6533 0.078 Uiso 1 1 d R . .
H42B H 0.4596 0.5423 0.6138 0.078 Uiso 1 1 d R . .
O43 O 0.2393(6) 0.6627(3) 0.5684(4) 0.0403(19) Uani 1 1 d . . .
H43A H 0.1781 0.6487 0.5444 0.048 Uiso 1 1 d R . .
H43B H 0.2833 0.6338 0.5655 0.048 Uiso 1 1 d R . .
O44 O -0.0691(6) 0.7324(4) 0.5383(4) 0.057(2) Uani 1 1 d . . .
N1 N 0.1799(5) 0.5682(3) 0.8906(3) 0.0141(15) Uani 1 1 d . . .
N2 N 0.0444(6) 0.6166(3) 0.9237(3) 0.0165(15) Uani 1 1 d . . .
N3 N 0.1347(6) 0.6243(3) 1.0295(3) 0.0180(16) Uani 1 1 d . . .
N4 N 0.2693(6) 0.5733(3) 0.9958(3) 0.0171(16) Uani 1 1 d . . .
N5 N -0.0364(5) 0.7025(3) 0.9339(3) 0.0149(15) Uani 1 1 d . . .
N6 N -0.0077(6) 0.7853(3) 0.9156(3) 0.0163(15) Uani 1 1 d . . .
N7 N 0.0742(6) 0.7972(3) 1.0231(3) 0.0186(16) Uani 1 1 d . . .
N8 N 0.0635(5) 0.7116(3) 1.0379(3) 0.0167(16) Uani 1 1 d . . .
N9 N 0.0955(5) 0.8603(3) 0.8781(3) 0.0160(15) Uani 1 1 d . . .
N10 N 0.2303(5) 0.9060(3) 0.8352(3) 0.0155(15) Uani 1 1 d . . .
N11 N 0.3103(6) 0.9164(3) 0.9448(3) 0.0200(16) Uani 1 1 d . . .
N12 N 0.1715(6) 0.8738(3) 0.9866(3) 0.0196(16) Uani 1 1 d . . .
N13 N 0.4088(5) 0.8974(3) 0.7857(3) 0.0163(15) Uani 1 1 d . . .
N14 N 0.5284(5) 0.8370(3) 0.7630(3) 0.0152(15) Uani 1 1 d . . .
N15 N 0.6192(5) 0.8472(3) 0.8674(3) 0.0160(15) Uani 1 1 d . . .
N16 N 0.4857(6) 0.9012(3) 0.8953(3) 0.0180(16) Uani 1 1 d . . .
N17 N 0.6046(6) 0.7508(3) 0.7555(3) 0.0164(15) Uani 1 1 d . . .
N18 N 0.6120(5) 0.6648(3) 0.7639(3) 0.0155(15) Uani 1 1 d . . .
N19 N 0.6880(6) 0.6763(3) 0.8736(3) 0.0166(16) Uani 1 1 d . . .
N20 N 0.7002(6) 0.7619(3) 0.8592(3) 0.0142(15) Uani 1 1 d . . .
N21 N 0.5141(6) 0.5868(3) 0.7978(3) 0.0178(16) Uani 1 1 d . . .
N22 N 0.3620(5) 0.5619(3) 0.8456(3) 0.0130(15) Uani 1 1 d . . .
N23 N 0.4490(5) 0.5585(3) 0.9540(3) 0.0161(15) Uani 1 1 d . . .
N24 N 0.5830(5) 0.6022(3) 0.9076(3) 0.0151(15) Uani 1 1 d . . .
N25 N 0.2750(6) 0.8950(3) 0.5878(3) 0.0189(16) Uani 1 1 d . . .
C1 C 0.1037(7) 0.6023(3) 0.8720(4) 0.0167(18) Uani 1 1 d . . .
C2 C 0.0813(7) 0.5912(3) 0.9827(4) 0.0151(18) Uani 1 1 d . . .
H2 H 0.0228 0.5710 1.0026 0.018 Uiso 1 1 calc R . .
C3 C 0.1757(7) 0.5559(3) 0.9595(4) 0.0168(18) Uani 1 1 d . . .
H3 H 0.1604 0.5191 0.9670 0.020 Uiso 1 1 calc R . .
C4 C 0.2433(7) 0.6121(3) 1.0395(4) 0.0177(19) Uani 1 1 d . . .
C5 C -0.0530(6) 0.6483(3) 0.9205(4) 0.0155(18) Uani 1 1 d . . .
H5A H -0.0852 0.6449 0.8775 0.019 Uiso 1 1 calc R . .
H5B H -0.1051 0.6348 0.9513 0.019 Uiso 1 1 calc R . .
C6 C 0.0805(7) 0.6621(3) 1.0684(4) 0.021(2) Uani 1 1 d . . .
H6A H 0.1229 0.6674 1.1079 0.025 Uiso 1 1 calc R . .
H6B H 0.0102 0.6483 1.0809 0.025 Uiso 1 1 calc R . .
C7 C -0.0223(6) 0.7384(3) 0.8871(4) 0.0165(19) Uani 1 1 d . . .
C8 C -0.0208(7) 0.7834(3) 0.9852(4) 0.0170(19) Uani 1 1 d . . .
H8 H -0.0849 0.8030 0.9989 0.020 Uiso 1 1 calc R . .
C9 C -0.0347(7) 0.7239(3) 0.9991(4) 0.0164(18) Uani 1 1 d . . .
H9 H -0.1019 0.7164 1.0225 0.020 Uiso 1 1 calc R . .
C10 C 0.1216(7) 0.7546(3) 1.0530(4) 0.0172(19) Uani 1 1 d . . .
C11 C -0.0092(6) 0.8331(3) 0.8781(4) 0.0154(18) Uani 1 1 d . . .
H11A H -0.0643 0.8559 0.8956 0.019 Uiso 1 1 calc R . .
H11B H -0.0300 0.8251 0.8336 0.019 Uiso 1 1 calc R . .
C12 C 0.1066(7) 0.8504(3) 1.0376(4) 0.0192(19) Uani 1 1 d . . .
H12A H 0.0416 0.8711 1.0439 0.023 Uiso 1 1 calc R . .
H12B H 0.1482 0.8508 1.0779 0.023 Uiso 1 1 calc R . .
C13 C 0.1550(6) 0.8685(3) 0.8234(4) 0.0146(18) Uani 1 1 d . . .
C14 C 0.2206(7) 0.9277(4) 0.9006(4) 0.0194(19) Uani 1 1 d . . .
H14 H 0.2048 0.9649 0.8991 0.023 Uiso 1 1 calc R . .
C15 C 0.1255(7) 0.8971(3) 0.9297(4) 0.0163(18) Uani 1 1 d . . .
H15 H 0.0645 0.9200 0.9404 0.020 Uiso 1 1 calc R . .
C16 C 0.2780(7) 0.8855(4) 0.9952(4) 0.020(2) Uani 1 1 d . . .
C17 C 0.3036(6) 0.9246(3) 0.7859(4) 0.0139(17) Uani 1 1 d . . .
H17A H 0.3166 0.9613 0.7928 0.017 Uiso 1 1 calc R . .
H17B H 0.2689 0.9206 0.7436 0.017 Uiso 1 1 calc R . .
C18 C 0.4209(6) 0.9341(3) 0.9364(4) 0.0155(18) Uani 1 1 d . . .
H18A H 0.4192 0.9687 0.9180 0.019 Uiso 1 1 calc R . .
H18B H 0.4560 0.9363 0.9788 0.019 Uiso 1 1 calc R . .
C19 C 0.4251(7) 0.8539(3) 0.7506(4) 0.0172(19) Uani 1 1 d . . .
C20 C 0.5877(7) 0.8712(3) 0.8068(4) 0.0181(19) Uani 1 1 d . . .
H20 H 0.6498 0.8876 0.7855 0.022 Uiso 1 1 calc R . .
C21 C 0.4999(7) 0.9115(3) 0.8268(4) 0.0167(18) Uani 1 1 d . . .
H21 H 0.5240 0.9472 0.8190 0.020 Uiso 1 1 calc R . .
C22 C 0.5587(7) 0.8657(3) 0.9187(4) 0.0169(18) Uani 1 1 d . . .
C23 C 0.5838(7) 0.7989(3) 0.7240(4) 0.0166(18) Uani 1 1 d . . .
H23A H 0.5402 0.7924 0.6853 0.020 Uiso 1 1 calc R . .
H23B H 0.6527 0.8134 0.7102 0.020 Uiso 1 1 calc R . .
C24 C 0.7157(7) 0.8157(4) 0.8753(4) 0.020(2) Uani 1 1 d . . .
H24A H 0.7728 0.8297 0.8482 0.024 Uiso 1 1 calc R . .
H24B H 0.7406 0.8181 0.9201 0.024 Uiso 1 1 calc R . .
C25 C 0.5597(7) 0.7056(4) 0.7345(4) 0.020(2) Uani 1 1 d . . .
C26 C 0.7011(7) 0.6818(3) 0.8045(4) 0.0147(18) Uani 1 1 d . . .
H26 H 0.7697 0.6661 0.7906 0.018 Uiso 1 1 calc R . .
C27 C 0.7029(7) 0.7417(3) 0.7938(4) 0.0183(19) Uani 1 1 d . . .
H27 H 0.7685 0.7529 0.7709 0.022 Uiso 1 1 calc R . .
C28 C 0.6944(6) 0.7234(3) 0.9053(4) 0.0160(18) Uani 1 1 d . . .
C29 C 0.5842(7) 0.6121(3) 0.7506(4) 0.0186(19) Uani 1 1 d . . .
H29C H 0.6511 0.5923 0.7475 0.022 Uiso 1 1 calc R . .
H29D H 0.5482 0.6107 0.7084 0.022 Uiso 1 1 calc R . .
C30 C 0.6885(7) 0.6277(3) 0.9081(4) 0.0187(19) Uani 1 1 d . . .
H30C H 0.7110 0.6338 0.9528 0.022 Uiso 1 1 calc R . .
H30D H 0.7416 0.6048 0.8887 0.022 Uiso 1 1 calc R . .
C31 C 0.4024(7) 0.5844(4) 0.7907(4) 0.020(2) Uani 1 1 d . . .
C32 C 0.4469(7) 0.5408(3) 0.8872(4) 0.0174(19) Uani 1 1 d . . .
H32 H 0.4486 0.5028 0.8848 0.021 Uiso 1 1 calc R . .
C33 C 0.5520(7) 0.5649(3) 0.8583(4) 0.0175(19) Uani 1 1 d . . .
H33 H 0.6089 0.5388 0.8517 0.021 Uiso 1 1 calc R . .
C34 C 0.5292(7) 0.5949(3) 0.9658(4) 0.0181(19) Uani 1 1 d . . .
C35 C 0.2520(7) 0.5409(3) 0.8450(4) 0.0199(19) Uani 1 1 d . . .
H35A H 0.2548 0.5045 0.8565 0.024 Uiso 1 1 calc R . .
H35B H 0.2216 0.5436 0.8014 0.024 Uiso 1 1 calc R . .
C36 C 0.3694(7) 0.5448(3) 1.0014(4) 0.0168(19) Uani 1 1 d . . .
H36A H 0.4003 0.5506 1.0444 0.020 Uiso 1 1 calc R . .
H36B H 0.3535 0.5081 0.9974 0.020 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'
Lu Lu -0.4720 5.8584 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 '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
O1 U O2 177.6(3) . . ?
O1 U O3 92.2(2) . . ?
O2 U O3 90.1(2) . . ?
O1 U O20 91.6(2) . . ?
O2 U O20 86.7(3) . . ?
O3 U O20 144.2(2) . . ?
O1 U O15 91.5(2) . . ?
O2 U O15 88.8(3) . . ?
O3 U O15 73.7(2) . . ?
O20 U O15 141.8(2) . . ?
O1 U O19 94.1(2) . . ?
O2 U O19 87.0(3) . . ?
O3 U O19 70.6(2) . . ?
O20 U O19 73.6(2) . . ?
O15 U O19 144.0(2) . . ?
O1 U O21 87.8(3) . . ?
O2 U O21 90.1(3) . . ?
O3 U O21 143.6(2) . . ?
O20 U O21 72.1(2) . . ?
O15 U O21 70.0(2) . . ?
O19 U O21 145.7(2) . . ?
O32 Lu O29 103.4(2) . . ?
O32 Lu O9 76.5(2) . . ?
O29 Lu O9 145.8(2) . . ?
O32 Lu O31 71.9(2) . . ?
O29 Lu O31 71.8(2) . . ?
O9 Lu O31 136.6(2) . . ?
O32 Lu O7 146.8(2) . . ?
O29 Lu O7 80.9(2) . . ?
O9 Lu O7 81.9(2) . . ?
O31 Lu O7 138.3(2) . . ?
O32 Lu O30 141.1(2) . . ?
O29 Lu O30 78.7(2) . . ?
O9 Lu O30 123.1(2) . . ?
O31 Lu O30 72.1(2) . . ?
O7 Lu O30 72.1(2) . . ?
O32 Lu O22 75.1(2) . . ?
O29 Lu O22 72.0(2) . . ?
O9 Lu O22 75.2(2) . . ?
O31 Lu O22 122.6(2) . . ?
O7 Lu O22 75.2(2) . . ?
O30 Lu O22 138.8(2) . . ?
O32 Lu O27 74.7(2) . . ?
O29 Lu O27 141.3(2) . . ?
O9 Lu O27 72.4(2) . . ?
O31 Lu O27 71.0(2) . . ?
O7 Lu O27 122.1(2) . . ?
O30 Lu O27 80.07(19) . . ?
O22 Lu O27 139.8(2) . . ?
O16 Re1 O18 110.8(3) . . ?
O16 Re1 O17 107.9(3) . . ?
O18 Re1 O17 106.8(3) . . ?
O16 Re1 O15 112.8(3) . . ?
O18 Re1 O15 109.4(3) . . ?
O17 Re1 O15 108.9(3) . . ?
O23 Re2 O24 109.5(3) . . ?
O23 Re2 O25 109.1(3) . . ?
O24 Re2 O25 109.5(4) . . ?
O23 Re2 O22 109.7(3) . . ?
O24 Re2 O22 109.4(3) . . ?
O25 Re2 O22 109.6(3) . . ?
O36 Re3 O35 109.5(4) . . ?
O36 Re3 O33 108.9(5) . . ?
O35 Re3 O33 110.2(4) . . ?
O36 Re3 O34 109.0(4) . . ?
O35 Re3 O34 111.1(3) . . ?
O33 Re3 O34 108.0(4) . . ?
O40 Re4 O37 108.7(4) . . ?
O40 Re4 O38 109.1(4) . . ?
O37 Re4 O38 108.8(3) . . ?
O40 Re4 O39 110.4(3) . . ?
O37 Re4 O39 109.7(3) . . ?
O38 Re4 O39 110.1(3) . . ?
C1 O3 U 141.6(5) . . ?
C13 O7 Lu 152.8(5) . . ?
C19 O9 Lu 154.5(5) . . ?
Re1 O15 U 142.2(3) . . ?
U O19 H19A 109.6 . . ?
U O19 H19B 132.7 . . ?
H19A O19 H19B 94.9 . . ?
U O21 H21A 124.8 . . ?
U O21 H21B 126.0 . . ?
H21A O21 H21B 109.0 . . ?
Re2 O22 Lu 152.3(4) . . ?
N25 O27 Lu 117.7(5) . . ?
Lu O29 H29A 115.8 . . ?
Lu O29 H29B 104.0 . . ?
H29A O29 H29B 98.9 . . ?
Lu O30 H30A 130.6 . . ?
Lu O30 H30B 129.1 . . ?
H30A O30 H30B 97.2 . . ?
Lu O31 H31A 111.4 . . ?
Lu O31 H31B 121.1 . . ?
H31A O31 H31B 112.0 . . ?
Lu O32 H32A 125.1 . . ?
Lu O32 H32B 134.8 . . ?
H32A O32 H32B 100.0 . . ?
H41A O41 H41B 115.4 . . ?
H42A O42 H42B 107.9 . . ?
H43A O43 H43B 96.8 . . ?
C1 N1 C3 113.0(7) . . ?
C1 N1 C35 123.7(7) . . ?
C3 N1 C35 122.9(7) . . ?
C1 N2 C5 124.9(7) . . ?
C1 N2 C2 111.9(7) . . ?
C5 N2 C2 122.8(7) . . ?
C4 N3 C6 121.7(7) . . ?
C4 N3 C2 113.3(7) . . ?
C6 N3 C2 124.6(7) . . ?
C4 N4 C36 121.4(7) . . ?
C4 N4 C3 112.1(7) . . ?
C36 N4 C3 124.2(7) . . ?
C7 N5 C5 123.3(7) . . ?
C7 N5 C9 113.4(7) . . ?
C5 N5 C9 123.2(7) . . ?
C7 N6 C8 112.4(7) . . ?
C7 N6 C11 121.8(7) . . ?
C8 N6 C11 123.8(7) . . ?
C10 N7 C8 112.3(7) . . ?
C10 N7 C12 122.9(7) . . ?
C8 N7 C12 124.1(7) . . ?
C10 N8 C6 123.7(7) . . ?
C10 N8 C9 111.9(7) . . ?
C6 N8 C9 122.8(7) . . ?
C13 N9 C11 123.5(7) . . ?
C13 N9 C15 111.4(7) . . ?
C11 N9 C15 121.5(7) . . ?
C13 N10 C17 122.6(7) . . ?
C13 N10 C14 112.0(7) . . ?
C17 N10 C14 125.2(7) . . ?
C16 N11 C18 123.6(7) . . ?
C16 N11 C14 111.6(7) . . ?
C18 N11 C14 124.8(7) . . ?
C16 N12 C15 112.6(7) . . ?
C16 N12 C12 122.4(7) . . ?
C15 N12 C12 123.6(7) . . ?
C19 N13 C21 113.9(7) . . ?
C19 N13 C17 122.3(7) . . ?
C21 N13 C17 123.6(7) . . ?
C19 N14 C23 123.8(7) . . ?
C19 N14 C20 112.4(7) . . ?
C23 N14 C20 121.6(7) . . ?
C22 N15 C20 111.9(7) . . ?
C22 N15 C24 123.6(7) . . ?
C20 N15 C24 123.5(7) . . ?
C22 N16 C18 123.4(7) . . ?
C22 N16 C21 112.5(7) . . ?
C18 N16 C21 122.4(7) . . ?
C25 N17 C23 122.3(7) . . ?
C25 N17 C27 111.6(7) . . ?
C23 N17 C27 122.1(7) . . ?
C25 N18 C29 122.4(7) . . ?
C25 N18 C26 111.9(7) . . ?
C29 N18 C26 125.5(7) . . ?
C28 N19 C26 111.9(7) . . ?
C28 N19 C30 122.2(7) . . ?
C26 N19 C30 125.0(7) . . ?
C28 N20 C24 123.1(7) . . ?
C28 N20 C27 112.6(7) . . ?
C24 N20 C27 123.9(7) . . ?
C31 N21 C33 112.7(7) . . ?
C31 N21 C29 122.8(7) . . ?
C33 N21 C29 124.4(7) . . ?
C31 N22 C32 112.5(7) . . ?
C31 N22 C35 119.8(7) . . ?
C32 N22 C35 121.8(7) . . ?
C34 N23 C36 122.6(7) . . ?
C34 N23 C32 112.8(7) . . ?
C36 N23 C32 124.2(7) . . ?
C34 N24 C33 113.0(7) . . ?
C34 N24 C30 119.2(7) . . ?
C33 N24 C30 122.2(7) . . ?
O26 N25 O28 121.5(7) . . ?
O26 N25 O27 119.9(7) . . ?
O28 N25 O27 118.6(7) . . ?
O3 C1 N1 125.5(8) . . ?
O3 C1 N2 124.8(8) . . ?
N1 C1 N2 109.7(7) . . ?
N3 C2 N2 115.4(7) . . ?
N3 C2 C3 102.6(6) . . ?
N2 C2 C3 103.5(6) . . ?
N3 C2 H2 111.6 . . ?
N2 C2 H2 111.6 . . ?
C3 C2 H2 111.6 . . ?
N4 C3 N1 113.8(7) . . ?
N4 C3 C2 104.5(7) . . ?
N1 C3 C2 101.9(7) . . ?
N4 C3 H3 112.0 . . ?
N1 C3 H3 112.0 . . ?
C2 C3 H3 112.0 . . ?
O4 C4 N3 126.3(8) . . ?
O4 C4 N4 126.5(8) . . ?
N3 C4 N4 107.2(7) . . ?
N5 C5 N2 115.1(7) . . ?
N5 C5 H5A 108.5 . . ?
N2 C5 H5A 108.5 . . ?
N5 C5 H5B 108.5 . . ?
N2 C5 H5B 108.5 . . ?
H5A C5 H5B 107.5 . . ?
N3 C6 N8 115.3(7) . . ?
N3 C6 H6A 108.5 . . ?
N8 C6 H6A 108.5 . . ?
N3 C6 H6B 108.5 . . ?
N8 C6 H6B 108.5 . . ?
H6A C6 H6B 107.5 . . ?
O5 C7 N5 124.7(8) . . ?
O5 C7 N6 126.4(8) . . ?
N5 C7 N6 108.8(7) . . ?
N7 C8 N6 115.5(7) . . ?
N7 C8 C9 103.4(7) . . ?
N6 C8 C9 103.2(7) . . ?
N7 C8 H8 111.4 . . ?
N6 C8 H8 111.4 . . ?
C9 C8 H8 111.4 . . ?
N5 C9 N8 115.0(7) . . ?
N5 C9 C8 101.9(6) . . ?
N8 C9 C8 102.6(7) . . ?
N5 C9 H9 112.1 . . ?
N8 C9 H9 112.1 . . ?
C8 C9 H9 112.1 . . ?
O6 C10 N8 126.3(8) . . ?
O6 C10 N7 124.4(8) . . ?
N8 C10 N7 109.3(7) . . ?
N6 C11 N9 113.6(7) . . ?
N6 C11 H11A 108.8 . . ?
N9 C11 H11A 108.8 . . ?
N6 C11 H11B 108.8 . . ?
N9 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
N12 C12 N7 113.1(7) . . ?
N12 C12 H12A 109.0 . . ?
N7 C12 H12A 109.0 . . ?
N12 C12 H12B 109.0 . . ?
N7 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?
O7 C13 N10 125.5(8) . . ?
O7 C13 N9 125.0(8) . . ?
N10 C13 N9 109.4(7) . . ?
N11 C14 N10 115.6(7) . . ?
N11 C14 C15 103.1(7) . . ?
N10 C14 C15 103.5(7) . . ?
N11 C14 H14 111.4 . . ?
N10 C14 H14 111.4 . . ?
C15 C14 H14 111.4 . . ?
N12 C15 N9 114.5(7) . . ?
N12 C15 C14 104.0(7) . . ?
N9 C15 C14 103.6(6) . . ?
N12 C15 H15 111.4 . . ?
N9 C15 H15 111.4 . . ?
C14 C15 H15 111.4 . . ?
O8 C16 N12 125.9(8) . . ?
O8 C16 N11 125.4(8) . . ?
N12 C16 N11 108.6(8) . . ?
N10 C17 N13 113.4(7) . . ?
N10 C17 H17A 108.9 . . ?
N13 C17 H17A 108.9 . . ?
N10 C17 H17B 108.9 . . ?
N13 C17 H17B 108.9 . . ?
H17A C17 H17B 107.7 . . ?
N16 C18 N11 114.1(7) . . ?
N16 C18 H18A 108.7 . . ?
N11 C18 H18A 108.7 . . ?
N16 C18 H18B 108.7 . . ?
N11 C18 H18B 108.7 . . ?
H18A C18 H18B 107.6 . . ?
O9 C19 N13 126.9(8) . . ?
O9 C19 N14 125.0(8) . . ?
N13 C19 N14 108.0(7) . . ?
N15 C20 N14 113.9(7) . . ?
N15 C20 C21 103.8(7) . . ?
N14 C20 C21 103.1(6) . . ?
N15 C20 H20 111.8 . . ?
N14 C20 H20 111.8 . . ?
C21 C20 H20 111.8 . . ?
N13 C21 N16 115.2(7) . . ?
N13 C21 C20 102.1(7) . . ?
N16 C21 C20 103.0(7) . . ?
N13 C21 H21 111.9 . . ?
N16 C21 H21 111.9 . . ?
C20 C21 H21 111.9 . . ?
O10 C22 N16 125.6(8) . . ?
O10 C22 N15 125.9(8) . . ?
N16 C22 N15 108.5(7) . . ?
N17 C23 N14 115.1(7) . . ?
N17 C23 H23A 108.5 . . ?
N14 C23 H23A 108.5 . . ?
N17 C23 H23B 108.5 . . ?
N14 C23 H23B 108.5 . . ?
H23A C23 H23B 107.5 . . ?
N20 C24 N15 114.2(7) . . ?
N20 C24 H24A 108.7 . . ?
N15 C24 H24A 108.7 . . ?
N20 C24 H24B 108.7 . . ?
N15 C24 H24B 108.7 . . ?
H24A C24 H24B 107.6 . . ?
O11 C25 N17 126.6(8) . . ?
O11 C25 N18 124.0(8) . . ?
N17 C25 N18 109.3(7) . . ?
N18 C26 N19 116.9(7) . . ?
N18 C26 C27 103.4(7) . . ?
N19 C26 C27 103.8(7) . . ?
N18 C26 H26 110.7 . . ?
N19 C26 H26 110.7 . . ?
C27 C26 H26 110.7 . . ?
N20 C27 N17 114.9(7) . . ?
N20 C27 C26 103.0(7) . . ?
N17 C27 C26 102.8(7) . . ?
N20 C27 H27 111.8 . . ?
N17 C27 H27 111.8 . . ?
C26 C27 H27 111.8 . . ?
O12 C28 N20 125.1(8) . . ?
O12 C28 N19 126.5(8) . . ?
N20 C28 N19 108.3(7) . . ?
N18 C29 N21 116.0(7) . . ?
N18 C29 H29C 108.3 . . ?
N21 C29 H29C 108.3 . . ?
N18 C29 H29D 108.3 . . ?
N21 C29 H29D 108.3 . . ?
H29C C29 H29D 107.4 . . ?
N19 C30 N24 113.0(7) . . ?
N19 C30 H30C 109.0 . . ?
N24 C30 H30C 109.0 . . ?
N19 C30 H30D 109.0 . . ?
N24 C30 H30D 109.0 . . ?
H30C C30 H30D 107.8 . . ?
O13 C31 N22 126.5(8) . . ?
O13 C31 N21 126.0(8) . . ?
N22 C31 N21 107.5(8) . . ?
N22 C32 N23 116.6(7) . . ?
N22 C32 C33 102.5(7) . . ?
N23 C32 C33 103.3(7) . . ?
N22 C32 H32 111.3 . . ?
N23 C32 H32 111.3 . . ?
C33 C32 H32 111.3 . . ?
N21 C33 N24 115.1(7) . . ?
N21 C33 C32 103.1(7) . . ?
N24 C33 C32 102.2(7) . . ?
N21 C33 H33 111.9 . . ?
N24 C33 H33 111.9 . . ?
C32 C33 H33 111.9 . . ?
O14 C34 N23 126.1(8) . . ?
O14 C34 N24 127.2(8) . . ?
N23 C34 N24 106.6(7) . . ?
N22 C35 N1 112.4(7) . . ?
N22 C35 H35A 109.1 . . ?
N1 C35 H35A 109.1 . . ?
N22 C35 H35B 109.1 . . ?
N1 C35 H35B 109.1 . . ?
H35A C35 H35B 107.9 . . ?
N23 C36 N4 114.1(7) . . ?
N23 C36 H36A 108.7 . . ?
N4 C36 H36A 108.7 . . ?
N23 C36 H36B 108.7 . . ?
N4 C36 H36B 108.7 . . ?
H36A C36 H36B 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
U O1 1.766(6) . ?
U O2 1.767(6) . ?
U O3 2.352(6) . ?
U O20 2.386(6) . ?
U O15 2.389(6) . ?
U O19 2.404(6) . ?
U O21 2.419(7) . ?
U Lu 6.0005(5) . ?
Lu O32 2.271(6) . ?
Lu O29 2.276(6) . ?
Lu O9 2.297(6) . ?
Lu O31 2.304(6) . ?
Lu O7 2.308(6) . ?
Lu O30 2.332(6) . ?
Lu O22 2.362(6) . ?
Lu O27 2.412(6) . ?
Re1 O16 1.708(6) . ?
Re1 O18 1.714(6) . ?
Re1 O17 1.725(6) . ?
Re1 O15 1.787(6) . ?
Re2 O23 1.707(6) . ?
Re2 O24 1.707(7) . ?
Re2 O25 1.708(6) . ?
Re2 O22 1.769(6) . ?
Re3 O36 1.700(8) . ?
Re3 O35 1.708(7) . ?
Re3 O33 1.712(9) . ?
Re3 O34 1.732(7) . ?
Re4 O40 1.718(8) . ?
Re4 O37 1.719(6) . ?
Re4 O38 1.728(7) . ?
Re4 O39 1.727(6) . ?
O3 C1 1.252(10) . ?
O4 C4 1.206(10) . ?
O5 C7 1.239(10) . ?
O6 C10 1.227(10) . ?
O7 C13 1.236(10) . ?
O8 C16 1.229(10) . ?
O9 C19 1.231(10) . ?
O10 C22 1.228(10) . ?
O11 C25 1.242(10) . ?
O12 C28 1.209(10) . ?
O13 C31 1.216(11) . ?
O14 C34 1.211(10) . ?
O19 H19A 0.9097 . ?
O19 H19B 0.9113 . ?
O21 H21A 0.8951 . ?
O21 H21B 0.8490 . ?
O26 N25 1.236(9) . ?
O27 N25 1.270(9) . ?
O28 N25 1.252(9) . ?
O29 H29A 0.9218 . ?
O29 H29B 0.8226 . ?
O30 H30A 0.9239 . ?
O30 H30B 0.8137 . ?
O31 H31A 0.7962 . ?
O31 H31B 0.8438 . ?
O32 H32A 0.8216 . ?
O32 H32B 0.8200 . ?
O41 H41A 0.8204 . ?
O41 H41B 0.9115 . ?
O42 H42A 0.9562 . ?
O42 H42B 0.9541 . ?
O43 H43A 0.9626 . ?
O43 H43B 0.9224 . ?
N1 C1 1.336(11) . ?
N1 C3 1.455(10) . ?
N1 C35 1.474(10) . ?
N2 C1 1.346(11) . ?
N2 C5 1.449(10) . ?
N2 C2 1.449(10) . ?
N3 C4 1.383(11) . ?
N3 C6 1.432(11) . ?
N3 C2 1.439(11) . ?
N4 C4 1.384(11) . ?
N4 C36 1.434(11) . ?
N4 C3 1.435(11) . ?
N5 C7 1.349(11) . ?
N5 C5 1.439(11) . ?
N5 C9 1.451(10) . ?
N6 C7 1.357(11) . ?
N6 C8 1.445(10) . ?
N6 C11 1.453(11) . ?
N7 C10 1.384(11) . ?
N7 C8 1.438(11) . ?
N7 C12 1.460(11) . ?
N8 C10 1.353(11) . ?
N8 C6 1.437(11) . ?
N8 C9 1.473(10) . ?
N9 C13 1.364(11) . ?
N9 C11 1.465(10) . ?
N9 C15 1.469(11) . ?
N10 C13 1.358(11) . ?
N10 C17 1.445(10) . ?
N10 C14 1.464(11) . ?
N11 C16 1.369(12) . ?
N11 C18 1.444(10) . ?
N11 C14 1.449(11) . ?
N12 C16 1.351(11) . ?
N12 C15 1.428(11) . ?
N12 C12 1.455(11) . ?
N13 C19 1.351(11) . ?
N13 C21 1.442(10) . ?
N13 C17 1.468(10) . ?
N14 C19 1.361(11) . ?
N14 C23 1.443(10) . ?
N14 C20 1.451(11) . ?
N15 C22 1.384(11) . ?
N15 C20 1.440(11) . ?
N15 C24 1.444(11) . ?
N16 C22 1.364(11) . ?
N16 C18 1.444(10) . ?
N16 C21 1.447(11) . ?
N17 C25 1.358(11) . ?
N17 C23 1.423(11) . ?
N17 C27 1.453(11) . ?
N18 C25 1.371(11) . ?
N18 C29 1.428(11) . ?
N18 C26 1.436(10) . ?
N19 C28 1.381(11) . ?
N19 C26 1.439(10) . ?
N19 C30 1.442(11) . ?
N20 C28 1.375(10) . ?
N20 C24 1.438(11) . ?
N20 C27 1.444(10) . ?
N21 C31 1.377(11) . ?
N21 C33 1.440(11) . ?
N21 C29 1.459(10) . ?
N22 C31 1.369(11) . ?
N22 C32 1.447(10) . ?
N22 C35 1.453(11) . ?
N23 C34 1.379(11) . ?
N23 C36 1.432(10) . ?
N23 C32 1.451(10) . ?
N24 C34 1.386(10) . ?
N24 C33 1.447(11) . ?
N24 C30 1.451(10) . ?
C2 C3 1.554(12) . ?
C2 H2 0.9800 . ?
C3 H3 0.9800 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C8 C9 1.569(12) . ?
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 1.534(12) . ?
C14 H14 0.9800 . ?
C15 H15 0.9800 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C20 C21 1.557(11) . ?
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 1.563(12) . ?
C26 H26 0.9800 . ?
C27 H27 0.9800 . ?
C29 H29C 0.9700 . ?
C29 H29D 0.9700 . ?
C30 H30C 0.9700 . ?
C30 H30D 0.9700 . ?
C32 C33 1.555(12) . ?
C32 H32 0.9800 . ?
C33 H33 0.9800 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9700 . ?
C36 H36B 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
O19 H19A O13 0.91 1.83 2.733(9) 169.2 .
O19 H19B O22 0.91 2.52 3.405(9) 163.5 .
O21 H21A O33 0.90 2.04 2.601(11) 119.4 .
O29 H29A O5 0.92 1.87 2.744(8) 156.5 .
O29 H29B O19 0.82 2.53 3.283(9) 153.5 .
O30 H30A O37 0.92 1.94 2.849(9) 168.3 .
O30 H30B O14 0.81 2.15 2.797(8) 136.9 4_575
O31 H31A O44 0.80 2.00 2.652(10) 138.6 .
O31 H31B O12 0.84 2.05 2.710(8) 134.8 4_575
O32 H32A O11 0.82 1.92 2.665(8) 150.6 .
O32 H32B O43 0.82 1.93 2.686(9) 154.0 .
O41 H41A O29 0.82 1.95 2.692(9) 149.2 .
O41 H41B O6 0.91 1.92 2.779(9) 157.1 4_575
O42 H42A O13 0.96 1.98 2.934(10) 172.5 .
O43 H43A O10 0.96 1.92 2.824(9) 155.9 4_575
