#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:38:02 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179539 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/08/4500837.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_4500837
loop_
_publ_author_name
'Thuéry, Pierre'
_publ_section_title
;
 Uranyl Ion Complexation by Aliphatic Dicarboxylic Acids in the Presence
 of Cucurbiturils as Additional Ligands or Structure-Directing Agents
;
_journal_issue                   6
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2606
_journal_paper_doi               10.1021/cg200349p
_journal_volume                  11
_journal_year                    2011
_chemical_formula_sum            'C93 H147 N27 O62 Sr2 U6'
_chemical_formula_weight         4238.80
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.306(3)
_cell_angle_beta                 95.584(3)
_cell_angle_gamma                91.732(4)
_cell_formula_units_Z            1
_cell_length_a                   10.8713(7)
_cell_length_b                   16.6696(6)
_cell_length_c                   17.9276(10)
_cell_measurement_reflns_used    140268
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      2.49
_cell_volume                     3177.5(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 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
'Nonius Kappa-CCD area-detector diffractometer'
_diffrn_measurement_method
'two φ and nine ω scans with 2° steps (612 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  0.0582
_diffrn_reflns_av_sigmaI/netI    0.0628
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            140268
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         2.49
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.557
_exptl_absorpt_correction_T_max  0.425
_exptl_absorpt_correction_T_min  0.318
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'translucent light yellow'
_exptl_crystal_density_diffrn    2.215
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             2018
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.603
_refine_diff_density_min         -2.278
_refine_diff_density_rms         0.173
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     885
_refine_ls_number_reflns         12036
_refine_ls_number_restraints     74
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0428
_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)+(0.0280P)²+23.7531P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1079
_refine_ls_wR_factor_ref         0.1110
_reflns_number_gt                10520
_reflns_number_total             12036
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg200349p_si_002.cif
_cod_data_source_block           8
_cod_database_code               4500837
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
U1 U 0.13513(3) 0.069627(19) 0.514524(17) 0.02942(9) Uani 1 1 d .
U2 U -0.16929(3) 0.177592(19) 0.489363(17) 0.03003(9) Uani 1 1 d .
U3 U 0.21940(3) -0.49662(2) 0.842068(18) 0.03288(9) Uani 1 1 d .
Sr Sr 0.59840(7) 0.15404(5) 0.93900(4) 0.03287(18) Uani 1 1 d .
O1 O 0.1702(5) 0.0394(4) 0.4191(3) 0.0371(14) Uani 1 1 d .
O2 O 0.1070(5) 0.1067(4) 0.6106(3) 0.0364(14) Uani 1 1 d .
O3 O -0.1882(5) 0.1662(4) 0.3882(3) 0.0323(13) Uani 1 1 d .
O4 O -0.1543(5) 0.1915(3) 0.5907(3) 0.0328(13) Uani 1 1 d .
O5 O 0.3137(6) -0.5818(4) 0.8325(4) 0.0451(16) Uani 1 1 d .
O6 O 0.1240(6) -0.4119(4) 0.8515(4) 0.0452(16) Uani 1 1 d .
O7 O -0.0730(5) 0.0584(3) 0.4791(3) 0.0322(13) Uani 1 1 d .
O8 O 0.0494(5) 0.2043(4) 0.4885(3) 0.0351(13) Uani 1 1 d .
O9 O 0.2484(5) 0.2062(4) 0.5241(3) 0.0367(14) Uani 1 1 d .
O10 O 0.1413(5) 0.6735(4) 0.5077(4) 0.0390(14) Uani 1 1 d .
O11 O 0.3284(5) 0.7198(4) 0.4959(3) 0.0368(14) Uani 1 1 d .
O12 O 0.3330(5) 0.0384(4) 0.5724(4) 0.0375(14) Uani 1 1 d .
O13 O 0.3447(5) -0.0922(4) 0.5203(3) 0.0360(14) Uani 1 1 d .
O14 O 0.4010(6) -0.4028(4) 0.8416(4) 0.0455(16) Uani 1 1 d .
O15 O 0.2976(6) -0.4537(4) 0.7314(4) 0.0494(18) Uani 1 1 d .
O16 O 0.0990(6) -0.5564(4) 0.7205(3) 0.0467(17) Uani 1 1 d .
O17 O 0.0294(5) -0.5844(4) 0.8241(3) 0.0398(15) Uani 1 1 d .
O18 O -0.1642(6) -0.4648(4) 1.0367(3) 0.0427(16) Uani 1 1 d .
O19 O -0.3182(6) -0.5540(4) 1.0270(3) 0.0463(17) Uani 1 1 d .
O20 O 0.7727(5) 0.2180(4) 1.0393(4) 0.0433(16) Uani 1 1 d .
O21 O 1.3187(6) 0.1860(5) 1.1200(4) 0.0541(18) Uani 1 1 d .
O22 O 0.6865(5) 0.0689(4) 1.1604(3) 0.0362(14) Uani 1 1 d .
O23 O 1.2464(5) 0.0305(4) 1.2168(4) 0.0447(16) Uani 1 1 d .
O24 O 0.6557(5) -0.1301(4) 1.0767(3) 0.0346(13) Uani 1 1 d .
O25 O 1.2107(5) -0.1774(4) 1.1385(3) 0.0378(14) Uani 1 1 d .
O26 O 0.5391(6) 0.2995(4) 1.0028(4) 0.0461(16) Uani 1 1 d .
H26A H 0.5636 0.3250 1.0560 0.055 Uiso 1 1 d R
H26B H 0.5643 0.3411 0.9792 0.055 Uiso 1 1 d R
O27 O 0.5395(6) 0.0279(4) 0.8365(4) 0.0502(18) Uani 1 1 d .
H27A H 0.4796 -0.0118 0.8365 0.060 Uiso 1 1 d R
H27B H 0.6020 0.0039 0.8153 0.060 Uiso 1 1 d R
O28 O 0.5257(7) 0.1353(7) 1.0627(5) 0.084(3) Uani 1 1 d U
H28A H 0.4512 0.1525 1.0817 0.101 Uiso 1 1 d R
H28B H 0.5595 0.1122 1.0987 0.101 Uiso 1 1 d R
O29 O 0.5114(6) 0.2145(4) 0.8281(4) 0.0479(16) Uani 1 1 d .
O30 O 0.7521(11) 0.0519(8) 0.9662(8) 0.055(2) Uani 0.50 1 d PDU
O31 O 0.6775(15) 0.0234(8) 0.9880(8) 0.053(4) Uani 0.50 1 d P
O32 O 0.0721(7) 0.6297(5) 0.6562(4) 0.064(2) Uani 1 1 d .
H32A H 0.0802 0.6463 0.6081 0.076 Uiso 1 1 d R
H32B H 0.1181 0.5832 0.6503 0.076 Uiso 1 1 d R
N1 N 0.9636(6) 0.2824(4) 1.0355(4) 0.0345(16) Uani 1 1 d .
N2 N 0.9275(6) 0.2360(4) 1.1401(4) 0.0338(16) Uani 1 1 d .
N3 N 1.1494(6) 0.2338(5) 1.1776(4) 0.0381(18) Uani 1 1 d .
N4 N 1.1833(6) 0.2684(5) 1.0672(4) 0.0379(17) Uani 1 1 d .
N5 N 0.8719(6) 0.1373(5) 1.2155(4) 0.0353(17) Uani 1 1 d .
N6 N 0.8317(6) 0.0112(5) 1.2347(4) 0.0340(16) Uani 1 1 d .
N7 N 1.0558(6) -0.0071(5) 1.2489(4) 0.0361(17) Uani 1 1 d .
N8 N 1.0930(6) 0.1220(5) 1.2400(4) 0.0362(17) Uani 1 1 d .
N9 N 0.8113(6) -0.1321(4) 1.1749(4) 0.0317(16) Uani 1 1 d .
N10 N 0.8074(6) -0.2251(4) 1.0687(4) 0.0345(16) Uani 1 1 d .
N11 N 1.0259(6) -0.2524(4) 1.1005(4) 0.0337(16) Uani 1 1 d .
N12 N 1.0340(6) -0.1511(5) 1.1995(4) 0.0347(16) Uani 1 1 d .
N13 N 0.4763(7) 0.2190(5) 0.7020(4) 0.0411(18) Uani 1 1 d .
N14 N 0.9372(10) 0.0013(8) 0.9985(9) 0.054(2) Uani 0.50 1 d PDU
C1 C 0.1533(7) 0.2455(5) 0.5172(5) 0.0328(19) Uani 1 1 d .
C2 C 0.1487(9) 0.3367(6) 0.5434(6) 0.048(2) Uani 1 1 d .
H2A H 0.1131 0.3467 0.5916 0.058 Uiso 1 1 calc R
H2B H 0.0940 0.3583 0.5066 0.058 Uiso 1 1 calc R
C3 C 0.2739(8) 0.3834(6) 0.5535(6) 0.043(2) Uani 1 1 d .
H3A H 0.2653 0.4381 0.5813 0.051 Uiso 1 1 calc R
H3B H 0.3323 0.3568 0.5843 0.051 Uiso 1 1 calc R
C4 C 0.3269(8) 0.3895(6) 0.4791(6) 0.045(2) Uani 1 1 d .
H4A H 0.3463 0.3352 0.4548 0.054 Uiso 1 1 calc R
H4B H 0.4039 0.4223 0.4908 0.054 Uiso 1 1 calc R
C5 C 0.2422(10) 0.4263(6) 0.4222(6) 0.049(3) Uani 1 1 d .
H5A H 0.2869 0.4317 0.3790 0.059 Uiso 1 1 calc R
H5B H 0.1718 0.3884 0.4036 0.059 Uiso 1 1 calc R
C6 C 0.1941(9) 0.5094(6) 0.4537(6) 0.042(2) Uani 1 1 d .
H6A H 0.1410 0.5273 0.4138 0.051 Uiso 1 1 calc R
H6B H 0.1444 0.5037 0.4947 0.051 Uiso 1 1 calc R
C7 C 0.2968(8) 0.5741(5) 0.4835(5) 0.040(2) Uani 1 1 d .
H7A H 0.3373 0.5630 0.5310 0.048 Uiso 1 1 calc R
H7B H 0.3579 0.5704 0.4471 0.048 Uiso 1 1 calc R
C8 C 0.2523(8) 0.6603(5) 0.4970(5) 0.0342(19) Uani 1 1 d .
C9 C 0.3892(7) -0.0280(5) 0.5661(5) 0.0338(19) Uani 1 1 d .
C10 C 0.5136(8) -0.0293(5) 0.6092(5) 0.0361(19) Uani 1 1 d .
H10A H 0.5123 0.0025 0.6599 0.043 Uiso 1 1 calc R
H10B H 0.5741 -0.0028 0.5841 0.043 Uiso 1 1 calc R
C11 C 0.5563(8) -0.1147(6) 0.6164(5) 0.037(2) Uani 1 1 d .
H11A H 0.5412 -0.1503 0.5670 0.044 Uiso 1 1 calc R
H11B H 0.6447 -0.1114 0.6315 0.044 Uiso 1 1 calc R
C12 C 0.4897(8) -0.1516(5) 0.6745(5) 0.036(2) Uani 1 1 d .
H12A H 0.4019 -0.1429 0.6668 0.044 Uiso 1 1 calc R
H12B H 0.5205 -0.1241 0.7255 0.044 Uiso 1 1 calc R
C13 C 0.5089(8) -0.2437(5) 0.6673(5) 0.0349(19) Uani 1 1 d .
H13A H 0.4825 -0.2710 0.6155 0.042 Uiso 1 1 calc R
H13B H 0.5962 -0.2523 0.6780 0.042 Uiso 1 1 calc R
C14 C 0.4355(8) -0.2807(6) 0.7226(5) 0.039(2) Uani 1 1 d .
H14A H 0.3480 -0.2832 0.7050 0.047 Uiso 1 1 calc R
H14B H 0.4478 -0.2460 0.7725 0.047 Uiso 1 1 calc R
C15 C 0.4762(8) -0.3668(6) 0.7289(6) 0.043(2) Uani 1 1 d .
H15A H 0.4802 -0.3983 0.6782 0.052 Uiso 1 1 calc R
H15B H 0.5584 -0.3632 0.7562 0.052 Uiso 1 1 calc R
C16 C 0.3877(8) -0.4095(6) 0.7700(5) 0.040(2) Uani 1 1 d .
C17 C 0.0207(8) -0.5941(5) 0.7519(5) 0.038(2) Uani 1 1 d .
C18 C -0.0771(8) -0.6513(6) 0.7036(5) 0.038(2) Uani 1 1 d .
H18A H -0.0469 -0.7061 0.6953 0.046 Uiso 1 1 calc R
H18B H -0.0924 -0.6352 0.6543 0.046 Uiso 1 1 calc R
C19 C -0.1979(8) -0.6525(6) 0.7394(5) 0.041(2) Uani 1 1 d .
H19A H -0.2518 -0.6972 0.7107 0.049 Uiso 1 1 calc R
H19B H -0.1810 -0.6625 0.7910 0.049 Uiso 1 1 calc R
C20 C -0.2644(8) -0.5740(6) 0.7417(5) 0.041(2) Uani 1 1 d .
H20A H -0.2855 -0.5664 0.6897 0.050 Uiso 1 1 calc R
H20B H -0.2073 -0.5292 0.7666 0.050 Uiso 1 1 calc R
C21 C -0.3813(8) -0.5680(7) 0.7818(5) 0.043(2) Uani 1 1 d .
H21A H -0.4411 -0.6103 0.7550 0.052 Uiso 1 1 calc R
H21B H -0.4162 -0.5157 0.7785 0.052 Uiso 1 1 calc R
C22 C -0.3623(9) -0.5763(6) 0.8658(5) 0.041(2) Uani 1 1 d .
H22A H -0.4407 -0.5707 0.8874 0.049 Uiso 1 1 calc R
H22B H -0.3339 -0.6302 0.8695 0.049 Uiso 1 1 calc R
C23 C -0.2679(9) -0.5117(6) 0.9115(5) 0.045(2) Uani 1 1 d .
H23A H -0.1886 -0.5204 0.8915 0.054 Uiso 1 1 calc R
H23B H -0.2933 -0.4584 0.9032 0.054 Uiso 1 1 calc R
C24 C -0.2503(9) -0.5105(6) 0.9959(5) 0.043(2) Uani 1 1 d .
C25 C 0.8762(8) 0.2425(5) 1.0687(5) 0.037(2) Uani 1 1 d .
C26 C 1.0716(7) 0.3109(5) 1.0868(5) 0.036(2) Uani 1 1 d .
H26 H 1.0850 0.3703 1.0944 0.043 Uiso 1 1 calc R
C27 C 1.0443(8) 0.2814(6) 1.1618(5) 0.037(2) Uani 1 1 d .
H27 H 1.0381 0.3276 1.2034 0.045 Uiso 1 1 calc R
C28 C 1.2269(7) 0.2241(6) 1.1205(5) 0.039(2) Uani 1 1 d .
C29 C 0.8495(7) 0.2148(5) 1.1960(5) 0.0332(19) Uani 1 1 d .
H29A H 0.8631 0.2562 1.2419 0.040 Uiso 1 1 calc R
H29B H 0.7634 0.2154 1.1759 0.040 Uiso 1 1 calc R
C30 C 1.1711(8) 0.1946(6) 1.2422(5) 0.039(2) Uani 1 1 d .
H30A H 1.1592 0.2335 1.2878 0.047 Uiso 1 1 calc R
H30B H 1.2569 0.1799 1.2464 0.047 Uiso 1 1 calc R
C31 C 0.7865(8) 0.0724(6) 1.1994(5) 0.037(2) Uani 1 1 d .
C32 C 0.9742(7) 0.1239(6) 1.2691(5) 0.036(2) Uani 1 1 d .
H32 H 0.9760 0.1626 1.3174 0.043 Uiso 1 1 calc R
C33 C 0.9506(7) 0.0338(6) 1.2805(5) 0.0348(19) Uani 1 1 d .
H33 H 0.9471 0.0300 1.3342 0.042 Uiso 1 1 calc R
C34 C 1.1426(7) 0.0470(6) 1.2328(5) 0.039(2) Uani 1 1 d .
C35 C 0.7656(8) -0.0670(6) 1.2290(5) 0.037(2) Uani 1 1 d .
H35A H 0.6787 -0.0612 1.2138 0.045 Uiso 1 1 calc R
H35B H 0.7721 -0.0823 1.2788 0.045 Uiso 1 1 calc R
C36 C 1.0881(8) -0.0864(6) 1.2605(5) 0.041(2) Uani 1 1 d .
H36A H 1.0607 -0.0954 1.3084 0.049 Uiso 1 1 calc R
H36B H 1.1774 -0.0889 1.2646 0.049 Uiso 1 1 calc R
C37 C 0.7483(7) -0.1599(5) 1.1032(5) 0.0324(19) Uani 1 1 d .
C38 C 0.9079(7) -0.1850(6) 1.1939(5) 0.0347(19) Uani 1 1 d .
H38 H 0.8928 -0.2077 1.2392 0.042 Uiso 1 1 calc R
C39 C 0.9009(7) -0.2525(6) 1.1218(5) 0.036(2) Uani 1 1 d .
H39 H 0.8759 -0.3056 1.1331 0.044 Uiso 1 1 calc R
C40 C 1.1015(7) -0.1914(5) 1.1453(5) 0.0330(18) Uani 1 1 d .
C41 C 0.7551(8) -0.2780(6) 0.9994(5) 0.039(2) Uani 1 1 d .
H41A H 0.6684 -0.2670 0.9901 0.047 Uiso 1 1 calc R
H41B H 0.7596 -0.3342 1.0064 0.047 Uiso 1 1 calc R
C42 C 1.0663(8) -0.3078(5) 1.0379(5) 0.038(2) Uani 1 1 d .
H42A H 1.0277 -0.3615 1.0360 0.045 Uiso 1 1 calc R
H42B H 1.1551 -0.3121 1.0466 0.045 Uiso 1 1 calc R
C43 C 0.5422(8) 0.2015(6) 0.7620(6) 0.043(2) Uani 1 1 d .
H43 H 0.6174 0.1777 0.7545 0.052 Uiso 1 1 calc R
C44 C 0.5221(9) 0.2092(7) 0.6270(5) 0.050(3) Uani 1 1 d .
H44A H 0.6042 0.1895 0.6301 0.076 Uiso 1 1 calc R
H44B H 0.5238 0.2609 0.6105 0.076 Uiso 1 1 calc R
H44C H 0.4684 0.1708 0.5911 0.076 Uiso 1 1 calc R
C45 C 0.3565(8) 0.2540(6) 0.7097(6) 0.045(2) Uani 1 1 d .
H45A H 0.3345 0.2540 0.7603 0.067 Uiso 1 1 calc R
H45B H 0.2953 0.2222 0.6733 0.067 Uiso 1 1 calc R
H45C H 0.3605 0.3091 0.7007 0.067 Uiso 1 1 calc R
C46 C 0.8154(10) -0.0007(9) 0.9898(11) 0.055(2) Uani 0.50 1 d PDU
H46 H 0.7778 -0.0495 0.9963 0.065 Uiso 0.50 1 d PR
C47 C 1.0037(14) -0.0539(11) 1.0405(12) 0.055(2) Uani 0.50 1 d PDU
H47A H 0.9507 -0.0989 1.0467 0.082 Uiso 0.50 1 d PR
H47B H 1.0714 -0.0739 1.0127 0.082 Uiso 0.50 1 d PR
H47C H 1.0362 -0.0239 1.0897 0.082 Uiso 0.50 1 d PR
C48 C 1.0099(13) 0.0729(9) 0.9889(13) 0.055(2) Uani 0.50 1 d PDU
H48A H 0.9557 0.1043 0.9610 0.082 Uiso 0.50 1 d PR
H48B H 1.0423 0.1057 1.0370 0.082 Uiso 0.50 1 d PR
H48C H 1.0775 0.0557 0.9599 0.082 Uiso 0.50 1 d PR
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'
Sr Sr -1.5307 3.2498 '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
O1 U1 O2 175.7(3) . .
O1 U1 O7 91.8(2) . 2_556
O2 U1 O7 92.3(2) . 2_556
O1 U1 O7 92.5(2) . .
O2 U1 O7 89.9(2) . .
O7 U1 O7 73.5(2) 2_556 .
O1 U1 O12 95.4(3) . .
O2 U1 O12 83.6(3) . .
O7 U1 O12 86.2(2) 2_556 .
O7 U1 O12 158.5(2) . .
O1 U1 O9 90.9(2) . .
O2 U1 O9 84.8(2) . .
O7 U1 O9 167.2(2) 2_556 .
O7 U1 O9 118.9(2) . .
O12 U1 O9 81.0(2) . .
O1 U1 O8 92.8(2) . .
O2 U1 O8 84.9(2) . .
O7 U1 O8 141.17(19) 2_556 .
O7 U1 O8 67.75(19) . .
O12 U1 O8 131.54(18) . .
O9 U1 O8 51.11(18) . .
O3 U2 O4 178.0(3) . .
O3 U2 O7 89.7(2) . .
O4 U2 O7 92.2(2) . .
O3 U2 O13 87.9(2) . 2_556
O4 U2 O13 91.8(2) . 2_556
O7 U2 O13 82.6(2) . 2_556
O3 U2 O8 89.5(2) . .
O4 U2 O8 91.6(2) . .
O7 U2 O8 70.80(19) . .
O13 U2 O8 153.3(2) 2_556 .
O3 U2 O11 92.4(2) . 2_566
O4 U2 O11 85.6(2) . 2_566
O7 U2 O11 162.55(18) . 2_566
O13 U2 O11 80.1(2) 2_556 2_566
O8 U2 O11 126.50(19) . 2_566
O3 U2 O10 86.8(2) . 2_566
O4 U2 O10 92.0(2) . 2_566
O7 U2 O10 144.76(19) . 2_566
O13 U2 O10 132.2(2) 2_556 2_566
O8 U2 O10 74.1(2) . 2_566
O11 U2 O10 52.68(19) 2_566 2_566
O5 U3 O6 179.5(3) . .
O5 U3 O15 90.8(3) . .
O6 U3 O15 89.4(3) . .
O5 U3 O17 92.1(3) . .
O6 U3 O17 87.5(3) . .
O15 U3 O17 119.2(2) . .
O5 U3 O16 89.5(3) . .
O6 U3 O16 90.1(3) . .
O15 U3 O16 66.4(2) . .
O17 U3 O16 53.0(2) . .
O5 U3 O19 91.0(3) . 2_547
O6 U3 O19 89.3(3) . 2_547
O15 U3 O19 121.7(2) . 2_547
O17 U3 O19 119.0(2) . 2_547
O16 U3 O19 171.9(2) . 2_547
O5 U3 O14 91.0(3) . .
O6 U3 O14 89.4(3) . .
O15 U3 O14 52.8(2) . .
O17 U3 O14 171.5(2) . .
O16 U3 O14 119.2(2) . .
O19 U3 O14 68.9(2) 2_547 .
O5 U3 O18 87.1(3) . 2_547
O6 U3 O18 92.8(3) . 2_547
O15 U3 O18 173.2(2) . 2_547
O17 U3 O18 67.32(19) . 2_547
O16 U3 O18 120.01(19) . 2_547
O19 U3 O18 51.98(19) 2_547 2_547
O14 U3 O18 120.8(2) . 2_547
O28 Sr O30 84.0(4) . .
O28 Sr O29 135.1(2) . .
O30 Sr O29 138.6(4) . .
O28 Sr O20 75.3(3) . .
O30 Sr O20 68.4(4) . .
O29 Sr O20 125.8(2) . .
O28 Sr O27 110.6(3) . .
O30 Sr O27 75.1(4) . .
O29 Sr O27 77.4(2) . .
O20 Sr O27 142.2(2) . .
O28 Sr O26 75.2(3) . .
O30 Sr O26 137.5(4) . .
O29 Sr O26 76.7(2) . .
O20 Sr O26 70.7(2) . .
O27 Sr O26 146.9(2) . .
O28 Sr O31 65.7(4) . .
O29 Sr O31 147.1(3) . .
O20 Sr O31 79.6(3) . .
O27 Sr O31 70.4(3) . .
O26 Sr O31 135.6(3) . .
O28 Sr O25 147.5(2) . 2_757
O30 Sr O25 73.5(4) . 2_757
O29 Sr O25 74.3(2) . 2_757
O20 Sr O25 74.71(19) . 2_757
O27 Sr O25 86.35(19) . 2_757
O26 Sr O25 106.0(2) . 2_757
O31 Sr O25 96.7(4) . 2_757
O28 Sr O24 69.9(2) . 2_657
O30 Sr O24 126.2(4) . 2_657
O29 Sr O24 71.5(2) . 2_657
O20 Sr O24 139.38(18) . 2_657
O27 Sr O24 71.85(18) . 2_657
O26 Sr O24 80.60(18) . 2_657
O31 Sr O24 103.7(4) . 2_657
O25 Sr O24 142.57(18) 2_757 2_657
U1 O7 U2 133.4(2) 2_556 .
U1 O7 U1 106.5(2) 2_556 .
U2 O7 U1 115.4(2) . .
C1 O8 U2 150.8(5) . .
C1 O8 U1 92.4(5) . .
U2 O8 U1 101.3(2) . .
C1 O9 U1 95.5(5) . .
C8 O10 U2 93.5(5) . 2_566
C8 O11 U2 93.7(5) . 2_566
C9 O12 U1 131.0(5) . .
C9 O13 U2 135.3(5) . 2_556
C16 O14 U3 93.1(5) . .
C16 O15 U3 94.6(6) . .
C17 O16 U3 93.8(5) . .
C17 O17 U3 94.2(5) . .
C24 O18 U3 93.7(5) . 2_547
C24 O19 U3 95.2(5) . 2_547
C25 O20 Sr 160.3(6) . .
C37 O24 Sr 139.7(5) . 2_657
C40 O25 Sr 154.5(6) . 2_757
Sr O26 H26A 124.9 . .
Sr O26 H26B 114.4 . .
H26A O26 H26B 99.3 . .
Sr O27 H27A 127.5 . .
Sr O27 H27B 115.3 . .
H27A O27 H27B 107.4 . .
Sr O28 H28A 127.0 . .
Sr O28 H28B 130.9 . .
H28A O28 H28B 102.1 . .
C43 O29 Sr 127.4(6) . .
C46 O30 Sr 168.6(12) . .
H32A O32 H32B 99.7 . .
C25 N1 C26 112.9(8) . .
C25 N1 C42 121.4(7) . 2_757
C26 N1 C42 124.3(7) . 2_757
C25 N2 C27 113.0(7) . .
C25 N2 C29 120.2(7) . .
C27 N2 C29 122.3(7) . .
C28 N3 C30 121.1(8) . .
C28 N3 C27 113.0(8) . .
C30 N3 C27 125.7(7) . .
C28 N4 C41 124.3(7) . 2_757
C28 N4 C26 112.9(7) . .
C41 N4 C26 122.6(8) 2_757 .
C31 N5 C29 123.7(7) . .
C31 N5 C32 112.0(8) . .
C29 N5 C32 122.9(7) . .
C31 N6 C35 123.0(7) . .
C31 N6 C33 113.3(7) . .
C35 N6 C33 123.6(8) . .
C34 N7 C36 120.9(7) . .
C34 N7 C33 112.3(7) . .
C36 N7 C33 122.8(7) . .
C34 N8 C32 113.4(7) . .
C34 N8 C30 120.4(7) . .
C32 N8 C30 123.3(7) . .
C37 N9 C38 112.6(7) . .
C37 N9 C35 121.6(7) . .
C38 N9 C35 124.5(7) . .
C37 N10 C41 122.8(7) . .
C37 N10 C39 111.8(7) . .
C41 N10 C39 121.8(7) . .
C40 N11 C42 123.2(7) . .
C40 N11 C39 112.6(7) . .
C42 N11 C39 124.1(7) . .
C40 N12 C38 113.0(7) . .
C40 N12 C36 122.6(7) . .
C38 N12 C36 124.1(7) . .
C43 N13 C45 120.1(8) . .
C43 N13 C44 122.4(9) . .
C45 N13 C44 117.4(8) . .
C46 N14 C47 121.2(5) . .
C46 N14 C48 121.0(5) . .
C47 N14 C48 115.0(5) . .
O9 C1 O8 117.7(8) . .
O9 C1 C2 124.2(8) . .
O8 C1 C2 118.0(8) . .
C1 C2 C3 114.6(8) . .
C1 C2 H2A 108.6 . .
C3 C2 H2A 108.6 . .
C1 C2 H2B 108.6 . .
C3 C2 H2B 108.6 . .
H2A C2 H2B 107.6 . .
C4 C3 C2 114.2(8) . .
C4 C3 H3A 108.7 . .
C2 C3 H3A 108.7 . .
C4 C3 H3B 108.7 . .
C2 C3 H3B 108.7 . .
H3A C3 H3B 107.6 . .
C3 C4 C5 115.0(8) . .
C3 C4 H4A 108.5 . .
C5 C4 H4A 108.5 . .
C3 C4 H4B 108.5 . .
C5 C4 H4B 108.5 . .
H4A C4 H4B 107.5 . .
C6 C5 C4 115.2(8) . .
C6 C5 H5A 108.5 . .
C4 C5 H5A 108.5 . .
C6 C5 H5B 108.5 . .
C4 C5 H5B 108.5 . .
H5A C5 H5B 107.5 . .
C7 C6 C5 113.1(8) . .
C7 C6 H6A 109.0 . .
C5 C6 H6A 109.0 . .
C7 C6 H6B 109.0 . .
C5 C6 H6B 109.0 . .
H6A C6 H6B 107.8 . .
C8 C7 C6 113.6(8) . .
C8 C7 H7A 108.8 . .
C6 C7 H7A 108.8 . .
C8 C7 H7B 108.8 . .
C6 C7 H7B 108.8 . .
H7A C7 H7B 107.7 . .
O10 C8 O11 120.0(8) . .
O10 C8 C7 120.9(8) . .
O11 C8 C7 119.1(8) . .
O12 C9 O13 121.3(8) . .
O12 C9 C10 119.3(7) . .
O13 C9 C10 119.3(8) . .
C9 C10 C11 114.8(7) . .
C9 C10 H10A 108.6 . .
C11 C10 H10A 108.6 . .
C9 C10 H10B 108.6 . .
C11 C10 H10B 108.6 . .
H10A C10 H10B 107.5 . .
C12 C11 C10 112.4(7) . .
C12 C11 H11A 109.1 . .
C10 C11 H11A 109.1 . .
C12 C11 H11B 109.1 . .
C10 C11 H11B 109.1 . .
H11A C11 H11B 107.8 . .
C11 C12 C13 111.8(7) . .
C11 C12 H12A 109.3 . .
C13 C12 H12A 109.3 . .
C11 C12 H12B 109.3 . .
C13 C12 H12B 109.3 . .
H12A C12 H12B 107.9 . .
C14 C13 C12 111.1(7) . .
C14 C13 H13A 109.4 . .
C12 C13 H13A 109.4 . .
C14 C13 H13B 109.4 . .
C12 C13 H13B 109.4 . .
H13A C13 H13B 108.0 . .
C13 C14 C15 111.2(7) . .
C13 C14 H14A 109.4 . .
C15 C14 H14A 109.4 . .
C13 C14 H14B 109.4 . .
C15 C14 H14B 109.4 . .
H14A C14 H14B 108.0 . .
C16 C15 C14 111.0(7) . .
C16 C15 H15A 109.4 . .
C14 C15 H15A 109.4 . .
C16 C15 H15B 109.4 . .
C14 C15 H15B 109.4 . .
H15A C15 H15B 108.0 . .
O14 C16 O15 119.5(8) . .
O14 C16 C15 121.5(8) . .
O15 C16 C15 119.0(9) . .
O17 C17 O16 119.0(8) . .
O17 C17 C18 121.0(8) . .
O16 C17 C18 120.0(8) . .
C17 C18 C19 112.8(7) . .
C17 C18 H18A 109.0 . .
C19 C18 H18A 109.0 . .
C17 C18 H18B 109.0 . .
C19 C18 H18B 109.0 . .
H18A C18 H18B 107.8 . .
C20 C19 C18 113.2(8) . .
C20 C19 H19A 108.9 . .
C18 C19 H19A 108.9 . .
C20 C19 H19B 108.9 . .
C18 C19 H19B 108.9 . .
H19A C19 H19B 107.8 . .
C19 C20 C21 116.4(8) . .
C19 C20 H20A 108.2 . .
C21 C20 H20A 108.2 . .
C19 C20 H20B 108.2 . .
C21 C20 H20B 108.2 . .
H20A C20 H20B 107.3 . .
C20 C21 C22 114.5(8) . .
C20 C21 H21A 108.6 . .
C22 C21 H21A 108.6 . .
C20 C21 H21B 108.6 . .
C22 C21 H21B 108.6 . .
H21A C21 H21B 107.6 . .
C23 C22 C21 111.4(8) . .
C23 C22 H22A 109.3 . .
C21 C22 H22A 109.3 . .
C23 C22 H22B 109.3 . .
C21 C22 H22B 109.3 . .
H22A C22 H22B 108.0 . .
C24 C23 C22 115.5(8) . .
C24 C23 H23A 108.4 . .
C22 C23 H23A 108.4 . .
C24 C23 H23B 108.4 . .
C22 C23 H23B 108.4 . .
H23A C23 H23B 107.5 . .
O19 C24 O18 119.1(9) . .
O19 C24 C23 121.6(8) . .
O18 C24 C23 119.4(8) . .
O20 C25 N2 126.8(8) . .
O20 C25 N1 125.9(9) . .
N2 C25 N1 107.3(7) . .
N1 C26 N4 114.0(7) . .
N1 C26 C27 103.3(6) . .
N4 C26 C27 102.6(7) . .
N1 C26 H26 112.0 . .
N4 C26 H26 112.0 . .
C27 C26 H26 112.0 . .
N2 C27 N3 115.7(8) . .
N2 C27 C26 102.9(7) . .
N3 C27 C26 103.2(7) . .
N2 C27 H27 111.5 . .
N3 C27 H27 111.5 . .
C26 C27 H27 111.5 . .
O21 C28 N4 126.7(9) . .
O21 C28 N3 125.3(10) . .
N4 C28 N3 107.9(8) . .
N5 C29 N2 113.5(7) . .
N5 C29 H29A 108.9 . .
N2 C29 H29A 108.9 . .
N5 C29 H29B 108.9 . .
N2 C29 H29B 108.9 . .
H29A C29 H29B 107.7 . .
N3 C30 N8 115.1(7) . .
N3 C30 H30A 108.5 . .
N8 C30 H30A 108.5 . .
N3 C30 H30B 108.5 . .
N8 C30 H30B 108.5 . .
H30A C30 H30B 107.5 . .
O22 C31 N6 125.2(8) . .
O22 C31 N5 126.5(9) . .
N6 C31 N5 108.3(7) . .
N8 C32 N5 114.8(7) . .
N8 C32 C33 103.0(7) . .
N5 C32 C33 104.4(7) . .
N8 C32 H32 111.4 . .
N5 C32 H32 111.4 . .
C33 C32 H32 111.4 . .
N7 C33 N6 114.6(7) . .
N7 C33 C32 102.5(7) . .
N6 C33 C32 101.7(7) . .
N7 C33 H33 112.4 . .
N6 C33 H33 112.4 . .
C32 C33 H33 112.4 . .
O23 C34 N8 126.7(9) . .
O23 C34 N7 125.4(10) . .
N8 C34 N7 107.9(7) . .
N6 C35 N9 113.6(7) . .
N6 C35 H35A 108.8 . .
N9 C35 H35A 108.8 . .
N6 C35 H35B 108.8 . .
N9 C35 H35B 108.8 . .
H35A C35 H35B 107.7 . .
N7 C36 N12 113.0(8) . .
N7 C36 H36A 109.0 . .
N12 C36 H36A 109.0 . .
N7 C36 H36B 109.0 . .
N12 C36 H36B 109.0 . .
H36A C36 H36B 107.8 . .
O24 C37 N10 126.8(8) . .
O24 C37 N9 125.3(8) . .
N10 C37 N9 107.9(7) . .
N9 C38 N12 116.0(7) . .
N9 C38 C39 103.0(7) . .
N12 C38 C39 102.7(6) . .
N9 C38 H38 111.5 . .
N12 C38 H38 111.5 . .
C39 C38 H38 111.5 . .
N11 C39 N10 115.7(7) . .
N11 C39 C38 103.6(6) . .
N10 C39 C38 103.7(7) . .
N11 C39 H39 111.1 . .
N10 C39 H39 111.1 . .
C38 C39 H39 111.1 . .
O25 C40 N12 126.6(8) . .
O25 C40 N11 125.7(8) . .
N12 C40 N11 107.8(6) . .
N10 C41 N4 113.8(7) . 2_757
N10 C41 H41A 108.8 . .
N4 C41 H41A 108.8 2_757 .
N10 C41 H41B 108.8 . .
N4 C41 H41B 108.8 2_757 .
H41A C41 H41B 107.7 . .
N11 C42 N1 112.9(8) . 2_757
N11 C42 H42A 109.0 . .
N1 C42 H42A 109.0 2_757 .
N11 C42 H42B 109.0 . .
N1 C42 H42B 109.0 2_757 .
H42A C42 H42B 107.8 . .
O29 C43 N13 124.8(9) . .
O29 C43 H43 117.6 . .
N13 C43 H43 117.6 . .
N13 C44 H44A 109.5 . .
N13 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
N13 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
N13 C45 H45A 109.5 . .
N13 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
N13 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
O30 C46 N14 125.1(7) . .
O30 C46 H46 120.1 . .
N14 C46 H46 114.3 . .
N14 C47 H47A 111.5 . .
N14 C47 H47B 108.2 . .
H47A C47 H47B 109.8 . .
N14 C47 H47C 108.7 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.1 . .
N14 C48 H48A 106.8 . .
N14 C48 H48B 112.2 . .
H48A C48 H48B 109.8 . .
N14 C48 H48C 109.2 . .
H48A C48 H48C 109.6 . .
H48B C48 H48C 109.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 O1 1.777(6) .
U1 O2 1.782(5) .
U1 O7 2.244(6) 2_556
U1 O7 2.282(5) .
U1 O12 2.408(6) .
U1 O9 2.526(6) .
U1 O8 2.558(6) .
U2 O3 1.780(6) .
U2 O4 1.780(6) .
U2 O7 2.261(6) .
U2 O13 2.318(5) 2_556
U2 O8 2.408(5) .
U2 O11 2.468(6) 2_566
U2 O10 2.482(6) 2_566
U3 O5 1.770(6) .
U3 O6 1.771(7) .
U3 O15 2.444(6) .
U3 O17 2.455(5) .
U3 O16 2.459(6) .
U3 O19 2.474(6) 2_547
U3 O14 2.483(6) .
U3 O18 2.495(6) 2_547
Sr O28 2.493(8) .
Sr O30 2.498(11) .
Sr O29 2.504(7) .
Sr O20 2.547(6) .
Sr O27 2.553(6) .
Sr O26 2.618(6) .
Sr O31 2.627(14) .
Sr O25 2.664(6) 2_757
Sr O24 2.758(5) 2_657
O7 U1 2.244(6) 2_556
O8 C1 1.314(9) .
O9 C1 1.249(10) .
O10 C8 1.260(10) .
O10 U2 2.482(6) 2_566
O11 C8 1.276(10) .
O11 U2 2.468(6) 2_566
O12 C9 1.274(11) .
O13 C9 1.276(10) .
O13 U2 2.318(5) 2_556
O14 C16 1.263(11) .
O15 C16 1.273(11) .
O16 C17 1.276(11) .
O17 C17 1.268(11) .
O18 C24 1.272(11) .
O18 U3 2.495(6) 2_547
O19 C24 1.255(11) .
O19 U3 2.474(6) 2_547
O20 C25 1.221(10) .
O21 C28 1.199(11) .
O22 C31 1.228(10) .
O23 C34 1.218(10) .
O24 C37 1.229(10) .
O24 Sr 2.758(5) 2_657
O25 C40 1.225(9) .
O25 Sr 2.664(5) 2_757
O26 H26A 0.9807 .
O26 H26B 0.9207 .
O27 H27A 0.9135 .
O27 H27B 0.8829 .
O28 H28A 0.9416 .
O28 H28B 0.8658 .
O29 C43 1.247(11) .
O30 C46 1.238(5) .
O32 H32A 0.9629 .
O32 H32B 0.9321 .
N1 C25 1.384(11) .
N1 C26 1.431(11) .
N1 C42 1.463(12) 2_757
N2 C25 1.370(12) .
N2 C27 1.441(10) .
N2 C29 1.457(11) .
N3 C28 1.379(11) .
N3 C30 1.432(12) .
N3 C27 1.445(11) .
N4 C28 1.366(13) .
N4 C41 1.455(11) 2_757
N4 C26 1.464(10) .
N5 C31 1.376(11) .
N5 C29 1.419(12) .
N5 C32 1.447(11) .
N6 C31 1.372(12) .
N6 C35 1.452(11) .
N6 C33 1.463(10) .
N7 C34 1.372(11) .
N7 C36 1.423(13) .
N7 C33 1.458(10) .
N8 C34 1.367(12) .
N8 C32 1.438(10) .
N8 C30 1.449(11) .
N9 C37 1.389(11) .
N9 C38 1.445(11) .
N9 C35 1.454(10) .
N10 C37 1.362(11) .
N10 C41 1.444(11) .
N10 C39 1.464(11) .
N11 C40 1.372(11) .
N11 C42 1.433(10) .
N11 C39 1.447(9) .
N12 C40 1.367(10) .
N12 C38 1.454(10) .
N12 C36 1.457(11) .
N13 C43 1.315(12) .
N13 C45 1.452(12) .
N13 C44 1.462(11) .
N14 C46 1.317(5) .
N14 C47 1.455(5) .
N14 C48 1.456(5) .
C1 C2 1.513(12) .
C2 C3 1.526(12) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 C4 1.522(14) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 C5 1.530(15) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 C6 1.527(13) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 C7 1.517(12) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 C8 1.516(12) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 U2 2.851(9) 2_566
C9 C10 1.494(12) .
C10 C11 1.533(12) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 C12 1.529(12) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 C13 1.539(12) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 C14 1.531(11) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 C15 1.535(13) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 C16 1.503(12) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C17 C18 1.502(11) .
C18 C19 1.518(12) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 C20 1.510(13) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 C21 1.517(12) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C21 C22 1.532(12) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 C23 1.529(12) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 C24 1.503(13) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C24 U3 2.873(10) 2_547
C26 C27 1.564(13) .
C26 H26 0.9800 .
C27 H27 0.9800 .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C32 C33 1.569(13) .
C32 H32 0.9800 .
C33 H33 0.9800 .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C36 H36A 0.9700 .
C36 H36B 0.9700 .
C38 C39 1.549(12) .
C38 H38 0.9800 .
C39 H39 0.9800 .
C41 N4 1.455(11) 2_757
C41 H41A 0.9700 .
C41 H41B 0.9700 .
C42 N1 1.463(12) 2_757
C42 H42A 0.9700 .
C42 H42B 0.9700 .
C43 H43 0.9300 .
C44 H44A 0.9600 .
C44 H44B 0.9600 .
C44 H44C 0.9600 .
C45 H45A 0.9600 .
C45 H45B 0.9600 .
C45 H45C 0.9600 .
C46 H46 0.9303 .
C47 H47A 0.9615 .
C47 H47B 0.9631 .
C47 H47C 0.9621 .
C48 H48A 0.9623 .
C48 H48B 0.9620 .
C48 H48C 0.9632 .
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
O26 H26A O14 0.98 2.04 3.005(9) 166.1 2_657
O26 H26B O19 0.92 2.13 2.796(9) 128.2 1_665
O27 H27A O22 0.91 2.03 2.909(8) 161.9 2_657
O27 H27B O23 0.88 1.87 2.742(8) 168.7 2_757
O28 H28A O21 0.94 1.72 2.662(10) 177.5 1_455
O28 H28B O22 0.87 1.92 2.750(11) 159.0 .
O32 H32A O10 0.96 2.09 3.039(10) 166.3 .
O32 H32B O15 0.93 2.48 3.162(12) 130.3 1_565
