#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/09/4500933.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_4500933
loop_
_publ_author_name
'Thuéry, Pierre'
_publ_section_title
;
 Uranyl--Alkali Metal Ion Heterometallic Complexes with Cucurbit[6]uril
 and a Sulfonated Catechol
;
_journal_issue                   7
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3282
_journal_paper_doi               10.1021/cg2005375
_journal_volume                  11
_journal_year                    2011
_chemical_formula_sum            'C39.5 H71.5 N24 Na1.5 O52 U6'
_chemical_formula_weight         3177.37
_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                98.551(2)
_cell_angle_beta                 105.403(3)
_cell_angle_gamma                102.939(3)
_cell_formula_units_Z            2
_cell_length_a                   12.5490(4)
_cell_length_b                   16.2908(10)
_cell_length_c                   21.7839(13)
_cell_measurement_reflns_used    167462
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      2.91
_cell_volume                     4080.4(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, 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 (685 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  0.0629
_diffrn_reflns_av_sigmaI/netI    0.0722
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            167462
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         2.91
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    11.991
_exptl_absorpt_correction_T_max  0.487
_exptl_absorpt_correction_T_min  0.264
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'translucent light yellow'
_exptl_crystal_density_diffrn    2.586
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2922
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.06
_refine_diff_density_max         3.994
_refine_diff_density_min         -2.698
_refine_diff_density_rms         0.306
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1141
_refine_ls_number_reflns         15452
_refine_ls_number_restraints     102
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0569
_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)+(0.0753P)²+80.9130P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1557
_refine_ls_wR_factor_ref         0.1625
_reflns_number_gt                12358
_reflns_number_total             15452
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg2005375_si_002.cif
_cod_data_source_block           2
_cod_original_formula_sum        'C39.50 H71.50 N24 Na1.50 O52 U6'
_cod_database_code               4500933
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 0.50064(4) 0.44999(3) 0.83806(3) 0.03059(13) Uani 1 1 d .
U2 U 0.33673(4) 0.56634(3) 0.71940(3) 0.03265(14) Uani 1 1 d .
U3 U 0.15402(4) 0.47732(3) 0.83117(3) 0.03209(14) Uani 1 1 d .
U4 U -0.04174(4) 0.52446(3) 0.67693(3) 0.03221(14) Uani 1 1 d .
U5 U -0.16447(4) 0.42106(3) 0.80189(3) 0.02909(13) Uani 1 1 d .
U6 U -0.40284(4) 0.50591(3) 0.69068(3) 0.03303(14) Uani 1 1 d .
Na1 Na 0.0789(6) -0.0741(4) 0.8015(4) 0.0591(15) Uani 1 1 d U
Na2 Na 0.2800(14) 0.1219(10) 0.8932(8) 0.0684(16) Uani 0.50 1 d PU
O1 O 0.6048(9) 0.5474(8) 0.8856(5) 0.055(3) Uani 1 1 d .
O2 O 0.3981(10) 0.3516(7) 0.7946(5) 0.052(3) Uani 1 1 d .
O3 O 0.4199(9) 0.6707(7) 0.7705(6) 0.050(3) Uani 1 1 d .
O4 O 0.2505(9) 0.4685(7) 0.6688(5) 0.042(2) Uani 1 1 d .
O5 O 0.1704(9) 0.5770(6) 0.8856(5) 0.042(2) Uani 1 1 d .
O6 O 0.1478(8) 0.3799(6) 0.7806(5) 0.040(2) Uani 1 1 d .
O7 O -0.0461(8) 0.6273(7) 0.7159(5) 0.044(3) Uani 1 1 d .
O8 O -0.0420(9) 0.4227(7) 0.6334(6) 0.050(3) Uani 1 1 d .
O9 O -0.1416(8) 0.5266(6) 0.8476(5) 0.041(2) Uani 1 1 d .
O10 O -0.1968(9) 0.3114(6) 0.7574(5) 0.044(3) Uani 1 1 d .
O11 O -0.3081(8) 0.6027(7) 0.7437(5) 0.042(2) Uani 1 1 d .
O12 O -0.4922(8) 0.4056(7) 0.6344(5) 0.042(2) Uani 1 1 d .
O13 O 0.4760(9) 0.5049(8) 0.7494(5) 0.047(3) Uani 1 1 d .
O14 O 0.3502(8) 0.5252(6) 0.8295(5) 0.036(2) Uani 1 1 d .
H14 H 0.3757 0.5603 0.8603 0.044 Uiso 1 1 d R
O15 O 0.6336(8) 0.4152(6) 0.7750(5) 0.035(2) Uani 1 1 d .
H15 H 0.6020 0.3665 0.7633 0.042 Uiso 1 1 d R
O16 O 0.1669(8) 0.5685(6) 0.7475(5) 0.039(2) Uani 1 1 d .
H16 H 0.1687 0.6147 0.7643 0.047 Uiso 1 1 d R
O17 O -0.0207(9) 0.4746(8) 0.7661(5) 0.051(3) Uani 1 1 d .
O18 O -0.2327(7) 0.4583(6) 0.6918(5) 0.032(2) Uani 1 1 d .
H18 H -0.2637 0.4103 0.6596 0.038 Uiso 1 1 d R
O19 O 0.4519(9) 0.5738(7) 0.6488(5) 0.043(2) Uani 1 1 d .
H19 H 0.4499 0.6080 0.6237 0.052 Uiso 1 1 d R
O20 O 0.0078(7) 0.4066(7) 0.8696(5) 0.040(2) Uani 1 1 d .
H20 H 0.0189 0.3563 0.8794 0.048 Uiso 1 1 d R
O21 O 0.6189(14) 0.3782(11) 0.9025(9) 0.073(3) Uani 1 1 d U
O22 O 0.7889(10) 0.3739(9) 0.8949(6) 0.059(3) Uani 1 1 d .
O23 O 0.4385(8) 0.4284(7) 0.9325(5) 0.038(2) Uani 1 1 d .
O24 O 0.2600(8) 0.4348(7) 0.9245(5) 0.042(2) Uani 1 1 d .
O25 O 0.2557(9) 0.6484(8) 0.6483(7) 0.060(3) Uani 1 1 d .
O26 O 0.0638(9) 0.5936(9) 0.6142(6) 0.060(3) Uani 1 1 d .
O27 O -0.1846(9) 0.5277(8) 0.5796(6) 0.054(3) Uani 1 1 d U
O28 O -0.3595(11) 0.5556(9) 0.5995(6) 0.066(4) Uani 1 1 d .
O29 O 0.0676(12) 0.0422(9) 0.8778(7) 0.0700(16) Uani 1 1 d U
O30 O 0.2501(12) 0.0213(8) 0.8001(7) 0.0700(16) Uani 1 1 d U
O31 O 0.0960(12) -0.1979(9) 0.7254(7) 0.0704(17) Uani 1 1 d U
O32 O 0.4621(19) 0.2082(14) 0.8949(12) 0.053(6) Uani 0.50 1 d PU
O33 O 0.1995(18) 0.2231(13) 0.8383(10) 0.042(5) Uani 0.50 1 d PU
O34 O -0.1111(9) -0.1488(7) 0.7946(6) 0.046(3) Uani 1 1 d .
O35 O -0.2540(9) -0.2209(7) 1.0291(5) 0.043(2) Uani 1 1 d .
O36 O 0.1792(8) -0.1363(6) 0.8813(5) 0.041(2) Uani 1 1 d .
O37 O 0.0400(9) -0.2201(7) 1.1189(5) 0.042(2) Uani 1 1 d .
O38 O 0.3650(8) 0.0493(6) 0.9691(5) 0.037(2) Uani 1 1 d .
O39 O 0.2224(9) -0.0230(7) 1.2047(5) 0.045(3) Uani 1 1 d .
O40 O -0.0165(8) -0.0545(6) 0.7003(5) 0.041(2) Uani 1 1 d .
O41 O -0.3712(8) 0.0294(6) 0.4898(5) 0.040(2) Uani 1 1 d .
O42 O 0.1877(10) 0.1260(7) 0.7064(6) 0.055(3) Uani 1 1 d .
O43 O -0.1641(9) 0.2217(8) 0.4961(5) 0.053(3) Uani 1 1 d .
O44 O 0.3883(10) 0.1444(7) 0.6095(5) 0.048(3) Uani 1 1 d .
O45 O 0.0279(9) 0.2248(7) 0.4000(5) 0.046(3) Uani 1 1 d .
O46 O 0.4218(12) 0.6445(9) 0.9575(8) 0.080(4) Uani 1 1 d .
O47 O 0.5585(11) 0.2364(9) 0.7255(7) 0.080(5) Uani 1 1 d .
O48 O 0.2598(15) 0.7406(11) 0.8145(10) 0.110(7) Uani 1 1 d .
O49 O -0.3403(17) 0.3229(12) 0.5811(11) 0.122(6) Uani 1 1 d U
O50 O 0.4879(19) 0.7307(15) 0.6133(13) 0.057(6) Uani 0.50 1 d PU
O51 O 0.0000 0.5000 1.0000 0.144(11) Uani 1 2 d SU
O52 O 0.323(2) -0.1313(16) 0.7374(12) 0.061(6) Uani 0.50 1 d PU
O53 O -0.370(2) 0.1555(15) 0.3828(12) 0.143(8) Uani 1 1 d U
O54 O 0.4908(19) 0.0136(14) 0.6507(11) 0.131(7) Uani 1 1 d U
O55 O 0.0912(18) -0.0145(15) 1.0082(12) 0.053(6) Uani 0.50 1 d PU
N1 N -0.2715(10) -0.1964(8) 0.8244(6) 0.038(3) Uani 1 1 d .
N2 N -0.1255(9) -0.2501(7) 0.8565(6) 0.032(3) Uani 1 1 d .
N3 N -0.1806(10) -0.2783(7) 0.9526(6) 0.033(3) Uani 1 1 d .
N4 N -0.3291(10) -0.2263(8) 0.9199(6) 0.037(3) Uani 1 1 d .
N5 N 0.0711(9) -0.2422(7) 0.9160(5) 0.031(3) Uani 1 1 d .
N6 N 0.2466(10) -0.1735(7) 0.9782(6) 0.033(3) Uani 1 1 d .
N7 N 0.1891(10) -0.1986(7) 1.0741(6) 0.034(3) Uani 1 1 d .
N8 N 0.0132(9) -0.2760(7) 1.0103(6) 0.034(3) Uani 1 1 d .
N9 N 0.3815(10) -0.0369(7) 1.0445(6) 0.035(3) Uani 1 1 d .
N10 N 0.4125(10) 0.1039(7) 1.0795(6) 0.036(3) Uani 1 1 d .
N11 N 0.3514(11) 0.0739(7) 1.1739(7) 0.041(3) Uani 1 1 d .
N12 N 0.3266(10) -0.0658(7) 1.1406(6) 0.038(3) Uani 1 1 d .
N13 N -0.2115(10) -0.0978(7) 0.6472(6) 0.037(3) Uani 1 1 d .
N14 N -0.1250(10) 0.0407(8) 0.6831(6) 0.041(3) Uani 1 1 d .
N15 N -0.2685(11) 0.0763(8) 0.6006(6) 0.044(3) Uani 1 1 d .
N16 N -0.3513(10) -0.0655(7) 0.5606(6) 0.037(3) Uani 1 1 d .
N17 N 0.0202(10) 0.1700(8) 0.6886(6) 0.039(3) Uani 1 1 d .
N18 N 0.1580(10) 0.2347(8) 0.6528(6) 0.036(3) Uani 1 1 d .
N19 N 0.0186(10) 0.2693(8) 0.5673(6) 0.035(3) Uani 1 1 d .
N20 N -0.1219(10) 0.2022(7) 0.6017(6) 0.038(3) Uani 1 1 d .
N21 N 0.2872(10) 0.2445(7) 0.5878(5) 0.033(3) Uani 1 1 d .
N22 N 0.3664(10) 0.1956(8) 0.5149(6) 0.038(3) Uani 1 1 d .
N23 N 0.2183(10) 0.2251(7) 0.4306(6) 0.034(3) Uani 1 1 d .
N24 N 0.1514(9) 0.2857(8) 0.5042(6) 0.036(3) Uani 1 1 d .
C1 C 0.7324(15) 0.4002(13) 0.9250(11) 0.063(5) Uani 1 1 d .
H1 H 0.7693 0.4374 0.9658 0.075 Uiso 1 1 calc R
C2 C 0.3523(12) 0.4218(9) 0.9517(8) 0.039(3) Uani 1 1 d .
H2 H 0.3584 0.4051 0.9912 0.047 Uiso 1 1 calc R
C3 C 0.1564(16) 0.6459(15) 0.6164(11) 0.074(6) Uani 1 1 d .
H3 H 0.1497 0.6872 0.5914 0.088 Uiso 1 1 calc R
C4 C -0.291(3) 0.539(2) 0.5637(18) 0.054(3) Uani 0.50 1 d PU
H4 H -0.3235 0.5342 0.5192 0.065 Uiso 0.50 1 calc PR
C5 C -0.1624(13) -0.1937(9) 0.8216(7) 0.038(3) Uani 1 1 d .
C6 C -0.3132(12) -0.2609(9) 0.8598(8) 0.039(3) Uani 1 1 d .
H6 H -0.3819 -0.3058 0.8314 0.046 Uiso 1 1 calc R
C7 C -0.2106(12) -0.2985(9) 0.8829(8) 0.038(3) Uani 1 1 d .
H7 H -0.2311 -0.3609 0.8652 0.046 Uiso 1 1 calc R
C8 C -0.2549(12) -0.2392(9) 0.9734(7) 0.035(3) Uani 1 1 d .
C9 C -0.0240(11) -0.2744(9) 0.8544(7) 0.033(3) Uani 1 1 d .
H9A H 0.0014 -0.2528 0.8200 0.040 Uiso 1 1 calc R
H9B H -0.0427 -0.3369 0.8432 0.040 Uiso 1 1 calc R
C10 C -0.1062(13) -0.3211(9) 0.9927(8) 0.040(4) Uani 1 1 d .
H10A H -0.1273 -0.3251 1.0321 0.048 Uiso 1 1 calc R
H10B H -0.1189 -0.3794 0.9687 0.048 Uiso 1 1 calc R
C11 C 0.1663(11) -0.1792(9) 0.9217(7) 0.032(3) Uani 1 1 d .
C12 C 0.0862(12) -0.2869(9) 0.9686(8) 0.036(3) Uani 1 1 d .
H12 H 0.0808 -0.3479 0.9533 0.043 Uiso 1 1 calc R
C13 C 0.2087(12) -0.2355(8) 1.0142(7) 0.033(3) Uani 1 1 d .
H13 H 0.2595 -0.2731 1.0221 0.040 Uiso 1 1 calc R
C14 C 0.0762(12) -0.2314(9) 1.0724(8) 0.035(3) Uani 1 1 d .
C15 C 0.3633(12) -0.1164(9) 0.9992(8) 0.036(3) Uani 1 1 d .
H15A H 0.4159 -0.1473 1.0192 0.044 Uiso 1 1 calc R
H15B H 0.3823 -0.1027 0.9609 0.044 Uiso 1 1 calc R
C16 C 0.2824(12) -0.1589(9) 1.1338(8) 0.039(3) Uani 1 1 d .
H16A H 0.3443 -0.1857 1.1346 0.047 Uiso 1 1 calc R
H16B H 0.2559 -0.1690 1.1707 0.047 Uiso 1 1 calc R
C17 C 0.3825(10) 0.0400(9) 1.0251(8) 0.034(3) Uani 1 1 d .
C18 C 0.4163(11) -0.0268(8) 1.1150(7) 0.035(3) Uani 1 1 d .
H18A H 0.4864 -0.0444 1.1312 0.042 Uiso 1 1 calc R
C19 C 0.4360(12) 0.0711(9) 1.1388(7) 0.039(3) Uani 1 1 d .
H19A H 0.5146 0.0989 1.1677 0.046 Uiso 1 1 calc R
C20 C 0.2929(11) -0.0070(10) 1.1759(7) 0.035(3) Uani 1 1 d .
C21 C 0.4273(13) 0.1947(9) 1.0765(8) 0.038(3) Uani 1 1 d .
H21A H 0.4942 0.2296 1.1123 0.046 Uiso 1 1 calc R
H21B H 0.4425 0.2025 1.0361 0.046 Uiso 1 1 calc R
C22 C 0.3428(13) 0.1511(9) 1.2120(7) 0.040(3) Uani 1 1 d .
H22A H 0.3126 0.1356 1.2466 0.048 Uiso 1 1 calc R
H22B H 0.4195 0.1900 1.2324 0.048 Uiso 1 1 calc R
C23 C -0.1086(13) -0.0381(9) 0.6800(7) 0.036(3) Uani 1 1 d .
C24 C -0.3040(12) -0.0584(9) 0.6295(7) 0.037(3) Uani 1 1 d .
H24 H -0.3642 -0.0789 0.6489 0.044 Uiso 1 1 calc R
C25 C -0.2448(13) 0.0381(9) 0.6569(7) 0.036(3) Uani 1 1 d .
H25 H -0.2744 0.0623 0.6907 0.044 Uiso 1 1 calc R
C26 C -0.3354(11) 0.0152(10) 0.5439(8) 0.038(3) Uani 1 1 d .
C27 C -0.0355(13) 0.1160(10) 0.7241(8) 0.042(4) Uani 1 1 d .
H27A H -0.0686 0.1502 0.7502 0.051 Uiso 1 1 calc R
H27B H 0.0220 0.0973 0.7538 0.051 Uiso 1 1 calc R
C28 C -0.2377(12) 0.1676(9) 0.6028(8) 0.040(3) Uani 1 1 d .
H28A H -0.2465 0.1980 0.6421 0.048 Uiso 1 1 calc R
H28B H -0.2909 0.1787 0.5657 0.048 Uiso 1 1 calc R
C29 C 0.1268(12) 0.1716(9) 0.6845(7) 0.035(3) Uani 1 1 d .
C30 C -0.0243(12) 0.2355(9) 0.6609(7) 0.034(3) Uani 1 1 d .
H30 H -0.0400 0.2754 0.6935 0.040 Uiso 1 1 calc R
C31 C 0.0740(11) 0.2813(8) 0.6372(7) 0.032(3) Uani 1 1 d .
H31 H 0.1050 0.3426 0.6590 0.039 Uiso 1 1 calc R
C32 C -0.0953(13) 0.2306(10) 0.5497(8) 0.044(4) Uani 1 1 d .
C33 C 0.2742(12) 0.2649(10) 0.6512(8) 0.039(3) Uani 1 1 d .
H33A H 0.3006 0.3270 0.6672 0.047 Uiso 1 1 calc R
H33B H 0.3233 0.2397 0.6807 0.047 Uiso 1 1 calc R
C34 C 0.0713(12) 0.3211(9) 0.5299(7) 0.038(3) Uani 1 1 d .
H34A H 0.1120 0.3782 0.5572 0.045 Uiso 1 1 calc R
H34B H 0.0115 0.3275 0.4937 0.045 Uiso 1 1 calc R
C35 C 0.3495(12) 0.1888(9) 0.5745(7) 0.037(3) Uani 1 1 d .
C36 C 0.2682(12) 0.2979(9) 0.5395(7) 0.033(3) Uani 1 1 d .
H36 H 0.3083 0.3590 0.5587 0.040 Uiso 1 1 calc R
C37 C 0.3194(12) 0.2588(9) 0.4872(8) 0.038(3) Uani 1 1 d .
H37 H 0.3783 0.3031 0.4794 0.046 Uiso 1 1 calc R
C38 C 0.1224(12) 0.2432(9) 0.4404(7) 0.037(3) Uani 1 1 d .
C39 C 0.4282(11) 0.1425(9) 0.4866(7) 0.036(3) Uani 1 1 d .
H39A H 0.4751 0.1765 0.4655 0.043 Uiso 1 1 calc R
H39B H 0.4791 0.1255 0.5213 0.043 Uiso 1 1 calc R
C40 C 0.2226(13) 0.1903(9) 0.3648(7) 0.038(3) Uani 1 1 d .
H40A H 0.1611 0.2013 0.3322 0.046 Uiso 1 1 calc R
H40B H 0.2950 0.2205 0.3601 0.046 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'
Na Na 0.0362 0.0249 '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
O2 U1 O1 177.2(6) . .
O2 U1 O13 92.0(5) . .
O1 U1 O13 90.9(5) . .
O2 U1 O21 92.0(6) . .
O1 U1 O21 85.9(6) . .
O13 U1 O21 143.0(5) . .
O2 U1 O23 87.5(4) . .
O1 U1 O23 90.0(4) . .
O13 U1 O23 146.7(3) . .
O21 U1 O23 70.2(4) . .
O2 U1 O14 91.2(5) . .
O1 U1 O14 89.5(5) . .
O13 U1 O14 69.7(3) . .
O21 U1 O14 147.0(5) . .
O23 U1 O14 77.1(3) . .
O2 U1 O15 89.5(4) . .
O1 U1 O15 91.8(4) . .
O13 U1 O15 69.0(3) . .
O21 U1 O15 74.3(4) . .
O23 U1 O15 144.3(3) . .
O14 U1 O15 138.6(3) . .
O4 U2 O3 176.8(5) . .
O4 U2 O13 89.2(5) . .
O3 U2 O13 94.0(5) . .
O4 U2 O25 93.5(5) . .
O3 U2 O25 83.8(5) . .
O13 U2 O25 146.3(4) . .
O4 U2 O19 88.3(4) . .
O3 U2 O19 92.8(4) . .
O13 U2 O19 68.7(4) . .
O25 U2 O19 77.9(4) . .
O4 U2 O16 82.7(4) . .
O3 U2 O16 95.1(4) . .
O13 U2 O16 134.7(4) . .
O25 U2 O16 78.9(4) . .
O19 U2 O16 154.4(4) . .
O4 U2 O14 98.7(4) . .
O3 U2 O14 82.7(4) . .
O13 U2 O14 68.0(3) . .
O25 U2 O14 144.0(4) . .
O19 U2 O14 136.0(3) . .
O16 U2 O14 69.3(3) . .
O6 U3 O5 176.1(5) . .
O6 U3 O17 89.9(4) . .
O5 U3 O17 94.0(5) . .
O6 U3 O20 91.9(4) . .
O5 U3 O20 90.0(4) . .
O17 U3 O20 69.5(4) . .
O6 U3 O24 89.8(4) . .
O5 U3 O24 87.2(4) . .
O17 U3 O24 146.8(4) . .
O20 U3 O24 77.3(3) . .
O6 U3 O14 85.5(4) . .
O5 U3 O14 91.4(4) . .
O17 U3 O14 135.5(4) . .
O20 U3 O14 154.7(3) . .
O24 U3 O14 77.6(3) . .
O6 U3 O16 95.8(4) . .
O5 U3 O16 85.2(4) . .
O17 U3 O16 67.4(4) . .
O20 U3 O16 136.2(3) . .
O24 U3 O16 145.5(3) . .
O14 U3 O16 69.1(3) . .
O7 U4 O8 176.6(5) . .
O7 U4 O17 93.6(5) . .
O8 U4 O17 89.5(5) . .
O7 U4 O26 89.3(5) . .
O8 U4 O26 89.0(5) . .
O17 U4 O26 142.4(4) . .
O7 U4 O27 90.6(5) . .
O8 U4 O27 86.1(5) . .
O17 U4 O27 142.3(4) . .
O26 U4 O27 75.0(4) . .
O7 U4 O18 88.9(4) . .
O8 U4 O18 91.0(4) . .
O17 U4 O18 68.1(4) . .
O26 U4 O18 149.5(3) . .
O27 U4 O18 74.6(3) . .
O7 U4 O16 85.5(4) . .
O8 U4 O16 96.9(4) . .
O17 U4 O16 68.3(4) . .
O26 U4 O16 74.6(4) . .
O27 U4 O16 149.4(4) . .
O18 U4 O16 135.6(3) . .
O9 U5 O10 175.8(5) . .
O9 U5 O17 87.9(5) . .
O10 U5 O17 96.3(5) . .
O9 U5 O20 92.2(4) . .
O10 U5 O20 89.6(4) . .
O17 U5 O20 70.4(4) . .
O9 U5 O15 84.9(4) . 1_455
O10 U5 O15 91.9(4) . 1_455
O17 U5 O15 136.0(4) . 1_455
O20 U5 O15 153.0(3) . 1_455
O9 U5 O22 84.7(5) . 1_455
O10 U5 O22 92.1(5) . 1_455
O17 U5 O22 143.6(4) . 1_455
O20 U5 O22 74.3(4) . 1_455
O15 U5 O22 78.7(4) 1_455 1_455
O9 U5 O18 94.7(4) . .
O10 U5 O18 86.6(4) . .
O17 U5 O18 67.6(3) . .
O20 U5 O18 137.1(3) . .
O15 U5 O18 69.8(3) 1_455 .
O22 U5 O18 148.5(3) 1_455 .
O11 U6 O12 176.2(4) . .
O11 U6 O13 90.7(4) . 1_455
O12 U6 O13 92.9(4) . 1_455
O11 U6 O19 93.5(4) . 1_455
O12 U6 O19 88.9(4) . 1_455
O13 U6 O19 68.0(4) 1_455 1_455
O11 U6 O28 89.9(5) . .
O12 U6 O28 87.9(5) . .
O13 U6 O28 142.6(4) 1_455 .
O19 U6 O28 74.6(4) 1_455 .
O11 U6 O18 86.5(4) . .
O12 U6 O18 90.0(4) . .
O13 U6 O18 138.1(4) 1_455 .
O19 U6 O18 153.9(3) 1_455 .
O28 U6 O18 79.2(4) . .
O11 U6 O15 94.2(4) . 1_455
O12 U6 O15 86.0(4) . 1_455
O13 U6 O15 68.8(3) 1_455 1_455
O19 U6 O15 136.1(3) 1_455 1_455
O28 U6 O15 148.4(4) . 1_455
O18 U6 O15 69.8(3) . 1_455
O40 Na1 O36 160.3(5) . .
O40 Na1 O30 89.8(5) . .
O36 Na1 O30 92.7(5) . .
O40 Na1 O34 81.6(4) . .
O36 Na1 O34 98.1(4) . .
O30 Na1 O34 168.3(6) . .
O40 Na1 O29 104.5(5) . .
O36 Na1 O29 95.2(5) . .
O30 Na1 O29 85.9(5) . .
O34 Na1 O29 88.5(5) . .
O40 Na1 O31 77.9(5) . .
O36 Na1 O31 82.4(5) . .
O30 Na1 O31 93.9(5) . .
O34 Na1 O31 92.1(5) . .
O29 Na1 O31 177.6(6) . .
O30 Na2 O35 162.8(9) . 2_557
O30 Na2 O38 97.9(7) . .
O35 Na2 O38 93.9(7) 2_557 .
O30 Na2 O32 96.4(9) . .
O35 Na2 O32 95.5(8) 2_557 .
O38 Na2 O32 92.6(8) . .
O30 Na2 O33 96.0(8) . .
O35 Na2 O33 72.5(7) 2_557 .
O38 Na2 O33 166.1(9) . .
O32 Na2 O33 85.9(9) . .
O30 Na2 O29 82.5(7) . .
O35 Na2 O29 83.7(6) 2_557 .
O38 Na2 O29 96.9(7) . .
O32 Na2 O29 170.5(10) . .
O33 Na2 O29 84.9(8) . .
U2 O13 U1 121.2(4) . .
U2 O13 U6 117.6(5) . 1_655
U1 O13 U6 121.1(4) . 1_655
U3 O14 U1 131.0(4) . .
U3 O14 U2 105.9(4) . .
U1 O14 U2 100.6(3) . .
U3 O14 H14 100.4 . .
U1 O14 H14 101.6 . .
U2 O14 H14 119.0 . .
U5 O15 U1 135.8(4) 1_655 .
U5 O15 U6 106.3(3) 1_655 1_655
U1 O15 U6 99.9(3) . 1_655
U5 O15 H15 104.4 1_655 .
U1 O15 H15 94.9 . .
U6 O15 H15 116.1 1_655 .
U2 O16 U3 108.3(4) . .
U2 O16 U4 130.6(4) . .
U3 O16 U4 100.4(3) . .
U2 O16 H16 112.0 . .
U3 O16 H16 105.9 . .
U4 O16 H16 97.0 . .
U4 O17 U5 123.8(5) . .
U4 O17 U3 122.0(5) . .
U5 O17 U3 114.2(5) . .
U6 O18 U4 134.7(4) . .
U6 O18 U5 106.1(3) . .
U4 O18 U5 100.1(3) . .
U6 O18 H18 100.3 . .
U4 O18 H18 103.9 . .
U5 O18 H18 111.0 . .
U2 O19 U6 105.7(4) . 1_655
U2 O19 H19 121.3 . .
U6 O19 H19 130.2 1_655 .
U5 O20 U3 105.4(4) . .
U5 O20 H20 124.9 . .
U3 O20 H20 111.4 . .
C1 O21 U1 127.6(13) . .
C1 O22 U5 127.9(12) . 1_655
C2 O23 U1 141.4(10) . .
C2 O24 U3 145.0(10) . .
C3 O25 U2 135.0(12) . .
C3 O26 U4 145.0(14) . .
C4 O27 U4 137.1(18) . .
C4 O28 U6 134.2(17) . .
Na1 O29 Na2 89.7(6) . .
Na2 O30 Na1 98.0(7) . .
C5 O34 Na1 141.4(11) . .
C8 O35 Na2 145.6(11) . 2_557
C11 O36 Na1 142.4(9) . .
C17 O38 Na2 144.9(10) . .
C23 O40 Na1 131.7(10) . .
C5 N1 C22 122.9(13) . 2_557
C5 N1 C6 112.7(12) . .
C22 N1 C6 123.7(12) 2_557 .
C5 N2 C9 121.3(12) . .
C5 N2 C7 114.8(11) . .
C9 N2 C7 122.3(11) . .
C8 N3 C7 111.7(12) . .
C8 N3 C10 124.1(12) . .
C7 N3 C10 121.2(11) . .
C8 N4 C6 113.5(12) . .
C8 N4 C21 122.2(12) . 2_557
C6 N4 C21 123.4(13) . 2_557
C11 N5 C12 112.9(11) . .
C11 N5 C9 121.4(12) . .
C12 N5 C9 123.9(11) . .
C11 N6 C13 112.8(11) . .
C11 N6 C15 124.4(12) . .
C13 N6 C15 122.6(12) . .
C14 N7 C16 123.4(12) . .
C14 N7 C13 111.3(11) . .
C16 N7 C13 121.9(12) . .
C14 N8 C10 122.7(12) . .
C14 N8 C12 112.1(11) . .
C10 N8 C12 124.1(12) . .
C17 N9 C15 122.2(13) . .
C17 N9 C18 113.3(11) . .
C15 N9 C18 123.9(12) . .
C17 N10 C19 111.8(12) . .
C17 N10 C21 122.2(13) . .
C19 N10 C21 125.8(12) . .
C20 N11 C22 122.1(13) . .
C20 N11 C19 112.1(11) . .
C22 N11 C19 125.0(12) . .
C20 N12 C18 112.9(11) . .
C20 N12 C16 122.7(12) . .
C18 N12 C16 124.3(11) . .
C23 N13 C24 112.2(12) . .
C23 N13 C40 121.9(12) . 2_556
C24 N13 C40 125.9(12) . 2_556
C23 N14 C27 120.6(13) . .
C23 N14 C25 112.8(12) . .
C27 N14 C25 124.7(12) . .
C26 N15 C28 122.6(14) . .
C26 N15 C25 112.1(12) . .
C28 N15 C25 125.0(12) . .
C26 N16 C24 112.3(12) . .
C26 N16 C39 120.4(13) . 2_556
C24 N16 C39 126.0(12) . 2_556
C29 N17 C27 123.0(13) . .
C29 N17 C30 112.8(11) . .
C27 N17 C30 123.7(12) . .
C29 N18 C31 112.6(12) . .
C29 N18 C33 122.2(12) . .
C31 N18 C33 123.3(12) . .
C32 N19 C34 123.6(13) . .
C32 N19 C31 112.0(12) . .
C34 N19 C31 120.5(11) . .
C32 N20 C28 124.1(13) . .
C32 N20 C30 110.8(12) . .
C28 N20 C30 122.6(12) . .
C35 N21 C33 121.2(12) . .
C35 N21 C36 112.7(11) . .
C33 N21 C36 123.6(11) . .
C35 N22 C37 113.1(12) . .
C35 N22 C39 120.8(13) . .
C37 N22 C39 126.1(13) . .
C38 N23 C37 113.5(11) . .
C38 N23 C40 122.2(12) . .
C37 N23 C40 123.2(12) . .
C38 N24 C36 113.2(11) . .
C38 N24 C34 122.1(12) . .
C36 N24 C34 124.5(12) . .
O22 C1 O21 122(2) . .
O22 C1 H1 119.0 . .
O21 C1 H1 119.0 . .
O24 C2 O23 127.7(16) . .
O24 C2 H2 116.2 . .
O23 C2 H2 116.2 . .
O25 C3 O26 127.2(19) . .
O25 C3 H3 116.4 . .
O26 C3 H3 116.4 . .
O28 C4 O27 133(3) . .
O28 C4 H4 113.6 . .
O27 C4 H4 113.6 . .
O34 C5 N2 127.6(15) . .
O34 C5 N1 125.6(15) . .
N2 C5 N1 106.8(12) . .
N4 C6 N1 115.3(11) . .
N4 C6 C7 102.5(13) . .
N1 C6 C7 103.7(11) . .
N4 C6 H6 111.5 . .
N1 C6 H6 111.5 . .
C7 C6 H6 111.5 . .
N3 C7 N2 114.6(11) . .
N3 C7 C6 104.3(12) . .
N2 C7 C6 101.8(12) . .
N3 C7 H7 111.8 . .
N2 C7 H7 111.8 . .
C6 C7 H7 111.8 . .
O35 C8 N4 127.0(14) . .
O35 C8 N3 125.2(14) . .
N4 C8 N3 107.8(12) . .
N2 C9 N5 114.0(10) . .
N2 C9 H9A 108.8 . .
N5 C9 H9A 108.8 . .
N2 C9 H9B 108.8 . .
N5 C9 H9B 108.8 . .
H9A C9 H9B 107.7 . .
N8 C10 N3 112.5(12) . .
N8 C10 H10A 109.1 . .
N3 C10 H10A 109.1 . .
N8 C10 H10B 109.1 . .
N3 C10 H10B 109.1 . .
H10A C10 H10B 107.8 . .
O36 C11 N6 125.3(13) . .
O36 C11 N5 126.0(13) . .
N6 C11 N5 108.7(12) . .
N5 C12 N8 114.7(11) . .
N5 C12 C13 102.4(11) . .
N8 C12 C13 103.1(11) . .
N5 C12 H12 112.0 . .
N8 C12 H12 112.0 . .
C13 C12 H12 112.0 . .
N6 C13 N7 114.9(11) . .
N6 C13 C12 103.0(12) . .
N7 C13 C12 103.8(10) . .
N6 C13 H13 111.5 . .
N7 C13 H13 111.5 . .
C12 C13 H13 111.5 . .
O37 C14 N8 126.4(13) . .
O37 C14 N7 124.9(14) . .
N8 C14 N7 108.7(12) . .
N9 C15 N6 114.9(11) . .
N9 C15 H15A 108.6 . .
N6 C15 H15A 108.6 . .
N9 C15 H15B 108.6 . .
N6 C15 H15B 108.6 . .
H15A C15 H15B 107.5 . .
N7 C16 N12 112.2(13) . .
N7 C16 H16A 109.2 . .
N12 C16 H16A 109.2 . .
N7 C16 H16B 109.2 . .
N12 C16 H16B 109.2 . .
H16A C16 H16B 107.9 . .
O38 C17 N10 126.2(13) . .
O38 C17 N9 125.7(13) . .
N10 C17 N9 108.0(13) . .
N12 C18 N9 115.0(11) . .
N12 C18 C19 103.7(11) . .
N9 C18 C19 101.9(11) . .
N12 C18 H18A 111.8 . .
N9 C18 H18A 111.8 . .
C19 C18 H18A 111.8 . .
N10 C19 N11 114.2(12) . .
N10 C19 C18 104.9(12) . .
N11 C19 C18 102.6(11) . .
N10 C19 H19A 111.5 . .
N11 C19 H19A 111.5 . .
C18 C19 H19A 111.5 . .
O39 C20 N12 125.8(14) . .
O39 C20 N11 125.7(14) . .
N12 C20 N11 108.5(12) . .
N4 C21 N10 114.4(12) 2_557 .
N4 C21 H21A 108.7 2_557 .
N10 C21 H21A 108.7 . .
N4 C21 H21B 108.7 2_557 .
N10 C21 H21B 108.7 . .
H21A C21 H21B 107.6 . .
N1 C22 N11 114.8(13) 2_557 .
N1 C22 H22A 108.6 2_557 .
N11 C22 H22A 108.6 . .
N1 C22 H22B 108.6 2_557 .
N11 C22 H22B 108.6 . .
H22A C22 H22B 107.6 . .
O40 C23 N14 126.4(13) . .
O40 C23 N13 125.3(13) . .
N14 C23 N13 108.3(13) . .
N16 C24 N13 114.6(12) . .
N16 C24 C25 104.2(12) . .
N13 C24 C25 103.4(12) . .
N16 C24 H24 111.4 . .
N13 C24 H24 111.4 . .
C25 C24 H24 111.4 . .
N15 C25 N14 113.6(12) . .
N15 C25 C24 104.3(11) . .
N14 C25 C24 103.1(11) . .
N15 C25 H25 111.8 . .
N14 C25 H25 111.8 . .
C24 C25 H25 111.8 . .
O41 C26 N15 126.3(14) . .
O41 C26 N16 126.9(14) . .
N15 C26 N16 106.8(13) . .
N17 C27 N14 114.1(13) . .
N17 C27 H27A 108.7 . .
N14 C27 H27A 108.7 . .
N17 C27 H27B 108.7 . .
N14 C27 H27B 108.7 . .
H27A C27 H27B 107.6 . .
N15 C28 N20 114.1(12) . .
N15 C28 H28A 108.7 . .
N20 C28 H28A 108.7 . .
N15 C28 H28B 108.7 . .
N20 C28 H28B 108.7 . .
H28A C28 H28B 107.6 . .
O42 C29 N17 127.2(15) . .
O42 C29 N18 124.8(14) . .
N17 C29 N18 108.0(12) . .
N17 C30 N20 114.6(11) . .
N17 C30 C31 102.7(11) . .
N20 C30 C31 104.0(11) . .
N17 C30 H30 111.7 . .
N20 C30 H30 111.7 . .
C31 C30 H30 111.7 . .
N18 C31 N19 113.9(11) . .
N18 C31 C30 103.8(11) . .
N19 C31 C30 103.1(11) . .
N18 C31 H31 111.8 . .
N19 C31 H31 111.8 . .
C30 C31 H31 111.8 . .
O43 C32 N19 125.5(16) . .
O43 C32 N20 125.2(15) . .
N19 C32 N20 109.3(14) . .
N21 C33 N18 114.3(12) . .
N21 C33 H33A 108.7 . .
N18 C33 H33A 108.7 . .
N21 C33 H33B 108.7 . .
N18 C33 H33B 108.7 . .
H33A C33 H33B 107.6 . .
N19 C34 N24 114.0(12) . .
N19 C34 H34A 108.8 . .
N24 C34 H34A 108.8 . .
N19 C34 H34B 108.8 . .
N24 C34 H34B 108.8 . .
H34A C34 H34B 107.6 . .
O44 C35 N21 126.8(14) . .
O44 C35 N22 125.3(14) . .
N21 C35 N22 107.8(13) . .
N24 C36 N21 114.9(12) . .
N24 C36 C37 103.9(11) . .
N21 C36 C37 102.3(11) . .
N24 C36 H36 111.7 . .
N21 C36 H36 111.7 . .
C37 C36 H36 111.7 . .
N22 C37 N23 115.6(12) . .
N22 C37 C36 103.9(12) . .
N23 C37 C36 101.6(11) . .
N22 C37 H37 111.7 . .
N23 C37 H37 111.7 . .
C36 C37 H37 111.7 . .
O45 C38 N23 126.3(14) . .
O45 C38 N24 126.0(14) . .
N23 C38 N24 107.6(12) . .
N16 C39 N22 112.5(11) 2_556 .
N16 C39 H39A 109.1 2_556 .
N22 C39 H39A 109.1 . .
N16 C39 H39B 109.1 2_556 .
N22 C39 H39B 109.1 . .
H39A C39 H39B 107.8 . .
N13 C40 N23 112.5(12) 2_556 .
N13 C40 H40A 109.1 2_556 .
N23 C40 H40A 109.1 . .
N13 C40 H40B 109.1 2_556 .
N23 C40 H40B 109.1 . .
H40A C40 H40B 107.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 O2 1.760(11) .
U1 O1 1.778(10) .
U1 O13 2.224(11) .
U1 O21 2.387(17) .
U1 O23 2.432(10) .
U1 O14 2.454(9) .
U1 O15 2.531(9) .
U2 O4 1.731(11) .
U2 O3 1.801(11) .
U2 O13 2.203(10) .
U2 O25 2.368(11) .
U2 O19 2.372(10) .
U2 O16 2.375(9) .
U2 O14 2.559(10) .
U3 O6 1.766(10) .
U3 O5 1.798(10) .
U3 O17 2.259(11) .
U3 O20 2.356(10) .
U3 O24 2.403(11) .
U3 O14 2.422(9) .
U3 O16 2.532(11) .
U4 O7 1.781(10) .
U4 O8 1.782(10) .
U4 O17 2.190(11) .
U4 O26 2.375(11) .
U4 O27 2.401(11) .
U4 O18 2.523(8) .
U4 O16 2.535(10) .
U5 O9 1.774(9) .
U5 O10 1.802(10) .
U5 O17 2.206(11) .
U5 O20 2.355(9) .
U5 O15 2.421(9) 1_455
U5 O22 2.436(11) 1_455
U5 O18 2.536(10) .
U6 O11 1.767(10) .
U6 O12 1.812(10) .
U6 O13 2.231(10) 1_455
U6 O19 2.387(11) 1_455
U6 O28 2.399(13) .
U6 O18 2.425(9) .
U6 O15 2.535(10) 1_455
Na1 O40 2.318(13) .
Na1 O36 2.359(13) .
Na1 O30 2.364(15) .
Na1 O34 2.375(12) .
Na1 O29 2.383(15) .
Na1 O31 2.501(15) .
Na2 O30 2.30(2) .
Na2 O35 2.300(18) 2_557
Na2 O38 2.34(2) .
Na2 O32 2.39(3) .
Na2 O33 2.42(3) .
Na2 O29 2.60(2) .
O13 U6 2.231(10) 1_655
O14 H14 0.7540 .
O15 U5 2.421(9) 1_655
O15 U6 2.535(10) 1_655
O15 H15 0.7735 .
O16 H16 0.7788 .
O18 H18 0.8997 .
O19 U6 2.387(11) 1_655
O19 H19 0.8357 .
O20 H20 0.9063 .
O21 C1 1.32(2) .
O22 C1 1.19(2) .
O22 U5 2.436(11) 1_655
O23 C2 1.247(17) .
O24 C2 1.234(18) .
O25 C3 1.24(2) .
O26 C3 1.26(2) .
O27 C4 1.35(3) .
O28 C4 1.35(4) .
O34 C5 1.189(18) .
O35 C8 1.202(18) .
O35 Na2 2.300(18) 2_557
O36 C11 1.223(17) .
O37 C14 1.222(17) .
O38 C17 1.219(18) .
O39 C20 1.219(17) .
O40 C23 1.227(18) .
O41 C26 1.220(18) .
O42 C29 1.238(17) .
O43 C32 1.220(19) .
O44 C35 1.211(18) .
O45 C38 1.215(17) .
N1 C5 1.378(19) .
N1 C22 1.44(2) 2_557
N1 C6 1.478(19) .
N2 C5 1.360(19) .
N2 C9 1.426(17) .
N2 C7 1.474(18) .
N3 C8 1.373(18) .
N3 C7 1.433(19) .
N3 C10 1.469(19) .
N4 C8 1.361(19) .
N4 C6 1.428(18) .
N4 C21 1.453(18) 2_557
N5 C11 1.353(17) .
N5 C12 1.441(19) .
N5 C9 1.470(17) .
N6 C11 1.343(18) .
N6 C13 1.441(18) .
N6 C15 1.459(17) .
N7 C14 1.386(18) .
N7 C16 1.443(18) .
N7 C13 1.460(17) .
N8 C14 1.365(19) .
N8 C10 1.432(17) .
N8 C12 1.470(17) .
N9 C17 1.379(18) .
N9 C15 1.440(17) .
N9 C18 1.454(19) .
N10 C17 1.361(19) .
N10 C19 1.455(19) .
N10 C21 1.462(18) .
N11 C20 1.370(19) .
N11 C22 1.442(18) .
N11 C19 1.468(19) .
N12 C20 1.350(18) .
N12 C18 1.449(17) .
N12 C16 1.463(18) .
N13 C23 1.365(18) .
N13 C24 1.442(19) .
N13 C40 1.460(18) 2_556
N14 C23 1.339(19) .
N14 C27 1.445(18) .
N14 C25 1.448(19) .
N15 C26 1.389(19) .
N15 C28 1.442(19) .
N15 C25 1.447(19) .
N16 C26 1.402(19) .
N16 C24 1.435(19) .
N16 C39 1.453(17) 2_556
N17 C29 1.358(18) .
N17 C27 1.440(19) .
N17 C30 1.447(19) .
N18 C29 1.364(19) .
N18 C31 1.432(17) .
N18 C33 1.443(18) .
N19 C32 1.349(19) .
N19 C34 1.434(19) .
N19 C31 1.459(17) .
N20 C32 1.38(2) .
N20 C28 1.443(18) .
N20 C30 1.453(18) .
N21 C35 1.371(18) .
N21 C33 1.431(18) .
N21 C36 1.466(18) .
N22 C35 1.387(19) .
N22 C37 1.427(19) .
N22 C39 1.457(17) .
N23 C38 1.364(18) .
N23 C37 1.445(18) .
N23 C40 1.480(18) .
N24 C38 1.369(19) .
N24 C36 1.417(18) .
N24 C34 1.456(17) .
C1 H1 0.9300 .
C2 H2 0.9300 .
C3 H3 0.9300 .
C4 H4 0.9300 .
C6 C7 1.54(2) .
C6 H6 0.9800 .
C7 H7 0.9800 .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C12 C13 1.55(2) .
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 1.543(19) .
C18 H18A 0.9800 .
C19 H19A 0.9800 .
C21 N4 1.453(18) 2_557
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 N1 1.44(2) 2_557
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C24 C25 1.529(19) .
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 1.544(19) .
C30 H30 0.9800 .
C31 H31 0.9800 .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C36 C37 1.57(2) .
C36 H36 0.9800 .
C37 H37 0.9800 .
C39 N16 1.453(17) 2_556
C39 H39A 0.9700 .
C39 H39B 0.9700 .
C40 N13 1.459(17) 2_556
C40 H40A 0.9700 .
C40 H40B 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
O14 H14 O46 0.75 2.20 2.937(17) 167.3 .
O15 H15 O47 0.77 2.05 2.800(16) 164.1 .
O16 H16 O48 0.78 2.08 2.787(18) 150.8 .
O18 H18 O49 0.90 1.91 2.80(2) 168.8 .
O19 H19 O50 0.84 2.01 2.75(2) 148.0 .
O20 H20 O37 0.91 2.19 3.023(15) 153.3 2_557
