#------------------------------------------------------------------------------
#$Date: 2016-08-04 12:14:10 +0300 (Thu, 04 Aug 2016) $
#$Revision: 184830 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/48/4344898.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_4344898
loop_
_publ_author_name
'Thuéry, Pierre'
'Harrowfield, Jack'
_publ_section_title
;
 Modulation of the Structure and Properties of Uranyl Ion Coordination
 Polymers Derived from 1,3,5-Benzenetriacetate by Incorporation of Ag(I)
 or Pb(II).
;
_journal_issue                   13
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6799
_journal_page_last               6816
_journal_paper_doi               10.1021/acs.inorgchem.6b01168
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C77 H81 N7 O22 U3'
_chemical_formula_weight         2170.57
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                99.490(3)
_cell_angle_beta                 91.664(3)
_cell_angle_gamma                100.672(3)
_cell_formula_units_Z            2
_cell_length_a                   13.9272(7)
_cell_length_b                   17.5666(8)
_cell_length_c                   17.9322(8)
_cell_measurement_reflns_used    221377
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      2.97
_cell_volume                     4244.3(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 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
'Nonius Kappa-CCD area-detector diffractometer'
_diffrn_measurement_method
'1 φ and 14 ω scans with 2° steps (769 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  0.0615
_diffrn_reflns_av_unetI/netI     0.0923
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            221377
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.675
_diffrn_reflns_theta_min         2.972
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.781
_exptl_absorpt_correction_T_max  0.594
_exptl_absorpt_correction_T_min  0.386
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'translucent light yellow'
_exptl_crystal_density_diffrn    1.698
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2088
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_refine_diff_density_max         2.192
_refine_diff_density_min         -2.669
_refine_diff_density_rms         0.177
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1078
_refine_ls_number_reflns         16039
_refine_ls_number_restraints     74
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0735
_refine_ls_R_factor_gt           0.0578
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0339P)²+25.1059P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1434
_refine_ls_wR_factor_ref         0.1496
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13067
_reflns_number_total             16039
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic6b01168_si_002.cif
_cod_data_source_block           4
_cod_database_code               4344898
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
U1 U 0.79467(3) 0.87047(2) 0.55975(2) 0.03780(11) Uani 1 1 d . . .
U2 U 0.29098(3) 0.48713(3) 0.79719(3) 0.05326(13) Uani 1 1 d . . .
U3 U 0.38436(2) 0.84844(2) 1.12515(2) 0.03585(11) Uani 1 1 d . . .
O1 O 0.7274(5) 0.7730(5) 0.5416(4) 0.0473(18) Uani 1 1 d . . .
O2 O 0.8644(5) 0.9674(4) 0.5798(4) 0.0418(17) Uani 1 1 d . . .
O3 O 0.3130(7) 0.4250(6) 0.7121(5) 0.075(3) Uani 1 1 d . . .
O4 O 0.2668(6) 0.5512(5) 0.8760(5) 0.058(2) Uani 1 1 d . . .
O5 O 0.3051(5) 0.7569(5) 1.0904(4) 0.0455(18) Uani 1 1 d . . .
O6 O 0.4608(5) 0.9404(4) 1.1608(4) 0.0416(16) Uani 1 1 d . . .
O7 O 0.7053(5) 0.9123(5) 0.6700(4) 0.0492(19) Uani 1 1 d . . .
O8 O 0.8253(5) 0.8523(5) 0.6917(4) 0.049(2) Uani 1 1 d . . .
O9 O 0.4228(7) 0.5940(6) 0.7765(5) 0.071(3) Uani 1 1 d . . .
O10 O 0.2828(6) 0.5894(5) 0.7179(5) 0.064(2) Uani 1 1 d . . .
O11 O 0.4441(5) 0.8388(5) 0.9979(4) 0.0469(18) Uani 1 1 d . . .
O12 O 0.3359(5) 0.9134(5) 1.0220(4) 0.051(2) Uani 1 1 d . . .
O13 O 0.9475(5) 0.8210(5) 0.5798(4) 0.0466(19) Uani 1 1 d . . .
O14 O 0.9015(5) 0.8240(5) 0.4619(4) 0.0441(17) Uani 1 1 d . . .
O15 O 0.8754(6) 0.5171(5) 0.2544(5) 0.066(2) Uani 1 1 d . . .
O16 O 0.8550(6) 0.6113(5) 0.1913(5) 0.060(2) Uani 1 1 d . . .
O17 O 1.2357(5) 0.9076(5) 0.1438(4) 0.0437(17) Uani 1 1 d . . .
O18 O 1.2959(5) 0.8666(4) 0.2405(4) 0.0425(17) Uani 1 1 d . . .
O19 O 0.8912(17) 0.4294(11) 0.5105(11) 0.083(6) Uani 0.5 1 d . . P
O20 O 0.0510(13) 0.6687(14) 1.0534(11) 0.083(6) Uani 0.5 1 d . . P
O21 O 0.9526(13) 0.8006(11) 0.7948(9) 0.066(5) Uani 0.5 1 d . . P
H21A H 0.9175 0.8274 0.7618 0.079 Uiso 0.5 1 d R U P
H21B H 0.9386 0.8383 0.8308 0.079 Uiso 0.5 1 d R U P
O22 O 0.1790(12) 0.6691(10) 0.6191(10) 0.062(4) Uani 0.5 1 d . . P
H22A H 0.2051 0.6398 0.6483 0.075 Uiso 0.5 1 d R U P
H22B H 0.1339 0.6292 0.5924 0.075 Uiso 0.5 1 d R U P
O23 O 1.0923(13) 0.7853(13) 0.6854(9) 0.079(6) Uani 0.5 1 d . . P
H23A H 1.0303 0.7559 0.6817 0.095 Uiso 0.5 1 d R U P
H23B H 1.1197 0.7444 0.6703 0.095 Uiso 0.5 1 d R U P
O24 O 1.0712(9) 0.9492(10) 0.0663(8) 0.136(6) Uani 1 1 d . . .
H24A H 1.1234 0.9279 0.0662 0.163 Uiso 1 1 d R U .
H24B H 1.0697 0.9433 0.0158 0.163 Uiso 1 1 d R U .
O25 O 1.0258(13) 0.9307(12) 0.9076(8) 0.072(6) Uani 0.5 1 d . . P
N1 N 0.7715(5) 0.9243(5) 0.4333(4) 0.039(2) Uani 1 1 d . . .
N2 N 0.6179(5) 0.8882(6) 0.5188(5) 0.040(2) Uani 1 1 d . . .
N3 N 0.3125(7) 0.4086(6) 0.9109(6) 0.053(2) Uani 1 1 d . . .
N4 N 0.4648(7) 0.4615(7) 0.8322(6) 0.057(3) Uani 1 1 d . . .
N5 N 0.4359(6) 0.7685(5) 1.2251(5) 0.0390(19) Uani 1 1 d . . .
N6 N 0.5628(6) 0.8153(6) 1.1244(5) 0.047(2) Uani 1 1 d . . .
N7 N 0.885(2) 0.5545(17) 0.5765(15) 0.084(5) Uani 0.5 1 d . U P
N8 N 0.0810(12) 0.6346(12) 0.9290(11) 0.056(3) Uani 0.5 1 d D U P
C1 C 0.6135(8) 0.8508(7) 0.7962(6) 0.045(3) Uani 1 1 d . . .
C2 C 0.5691(8) 0.7834(7) 0.7462(6) 0.048(3) Uani 1 1 d . . .
H2 H 0.6082 0.7560 0.7130 0.058 Uiso 1 1 calc R U .
C3 C 0.4688(9) 0.7552(7) 0.7438(6) 0.054(3) Uani 1 1 d . . .
C4 C 0.4132(8) 0.7957(8) 0.7945(6) 0.054(3) Uani 1 1 d . . .
H4 H 0.3446 0.7769 0.7938 0.065 Uiso 1 1 calc R U .
C5 C 0.4551(8) 0.8617(7) 0.8453(6) 0.047(3) Uani 1 1 d . . .
C6 C 0.5568(8) 0.8897(7) 0.8453(6) 0.044(3) Uani 1 1 d . . .
H6 H 0.5866 0.9359 0.8794 0.053 Uiso 1 1 calc R U .
C7 C 0.7211(8) 0.8821(8) 0.7952(6) 0.052(3) Uani 1 1 d . . .
H7A H 0.7580 0.8494 0.8204 0.063 Uiso 1 1 calc R U .
H7B H 0.7369 0.9364 0.8241 0.063 Uiso 1 1 calc R U .
C8 C 0.7531(8) 0.8823(7) 0.7150(6) 0.045(3) Uani 1 1 d . . .
C9 C 0.4185(11) 0.6822(9) 0.6892(7) 0.078(5) Uani 1 1 d . . .
H9A H 0.3670 0.6958 0.6574 0.093 Uiso 1 1 calc R U .
H9B H 0.4668 0.6627 0.6553 0.093 Uiso 1 1 calc R U .
C10 C 0.3730(11) 0.6183(8) 0.7314(7) 0.069(4) Uani 1 1 d . . .
C11 C 0.3977(8) 0.9070(8) 0.8989(6) 0.054(3) Uani 1 1 d . . .
H11A H 0.3302 0.8996 0.8763 0.065 Uiso 1 1 calc R U .
H11B H 0.4270 0.9636 0.9044 0.065 Uiso 1 1 calc R U .
C12 C 0.3921(7) 0.8847(7) 0.9784(6) 0.045(3) Uani 1 1 d . . .
C13 C 1.0621(7) 0.7701(7) 0.3992(6) 0.040(2) Uani 1 1 d . . .
C14 C 1.0409(7) 0.6955(7) 0.3550(6) 0.047(3) Uani 1 1 d . . .
H14 H 1.0225 0.6505 0.3781 0.057 Uiso 1 1 calc R U .
C15 C 1.0468(7) 0.6868(7) 0.2760(6) 0.045(3) Uani 1 1 d . . .
C16 C 1.0783(7) 0.7524(7) 0.2440(6) 0.045(3) Uani 1 1 d . . .
H16 H 1.0856 0.7464 0.1910 0.054 Uiso 1 1 calc R U .
C17 C 1.0999(6) 0.8281(7) 0.2882(6) 0.039(2) Uani 1 1 d . . .
C18 C 1.0905(6) 0.8357(7) 0.3659(5) 0.040(2) Uani 1 1 d . . .
H18 H 1.1038 0.8864 0.3965 0.048 Uiso 1 1 calc R U .
C19 C 1.0519(8) 0.7794(8) 0.4841(6) 0.049(3) Uani 1 1 d . . .
H19A H 1.0508 0.7278 0.4999 0.059 Uiso 1 1 calc R U .
H19B H 1.1102 0.8163 0.5101 0.059 Uiso 1 1 calc R U .
C20 C 0.9611(7) 0.8093(7) 0.5099(6) 0.040(2) Uani 1 1 d . . .
C21 C 1.0214(8) 0.6060(7) 0.2293(7) 0.052(3) Uani 1 1 d . . .
H21C H 1.0555 0.5700 0.2523 0.062 Uiso 1 1 calc R U .
H21D H 1.0442 0.6076 0.1777 0.062 Uiso 1 1 calc R U .
C22 C 0.9122(8) 0.5750(7) 0.2243(7) 0.053(3) Uani 1 1 d . . .
C23 C 1.1363(7) 0.8990(7) 0.2517(6) 0.043(2) Uani 1 1 d . . .
H23C H 1.0841 0.9057 0.2160 0.052 Uiso 1 1 calc R U .
H23D H 1.1509 0.9467 0.2913 0.052 Uiso 1 1 calc R U .
C24 C 1.2253(7) 0.8908(6) 0.2103(5) 0.038(2) Uani 1 1 d . . .
C25 C 0.8469(7) 0.9477(7) 0.3963(6) 0.043(3) Uani 1 1 d . . .
H25 H 0.9089 0.9408 0.4145 0.051 Uiso 1 1 calc R U .
C26 C 0.8438(7) 0.9830(7) 0.3305(6) 0.040(2) Uani 1 1 d . . .
C27 C 0.7535(7) 0.9903(7) 0.3025(6) 0.043(2) Uani 1 1 d . . .
C28 C 0.6686(7) 0.9638(6) 0.3419(6) 0.039(2) Uani 1 1 d . . .
C29 C 0.6818(7) 0.9336(6) 0.4078(5) 0.037(2) Uani 1 1 d . . .
C30 C 0.5994(7) 0.9105(6) 0.4515(5) 0.037(2) Uani 1 1 d . . .
C31 C 0.5044(7) 0.9156(6) 0.4251(6) 0.038(2) Uani 1 1 d . . .
C32 C 0.4937(7) 0.9451(7) 0.3572(6) 0.047(3) Uani 1 1 d . . .
H32 H 0.4299 0.9473 0.3385 0.056 Uiso 1 1 calc R U .
C33 C 0.5720(7) 0.9705(7) 0.3177(6) 0.045(3) Uani 1 1 d . . .
H33 H 0.5624 0.9928 0.2739 0.054 Uiso 1 1 calc R U .
C34 C 0.4255(7) 0.8900(7) 0.4686(6) 0.045(3) Uani 1 1 d . . .
C35 C 0.4433(7) 0.8652(7) 0.5356(6) 0.044(2) Uani 1 1 d . . .
C36 C 0.5399(7) 0.8675(7) 0.5585(6) 0.046(3) Uani 1 1 d . . .
H36 H 0.5519 0.8532 0.6062 0.055 Uiso 1 1 calc R U .
C37 C 0.9378(7) 1.0097(7) 0.2953(6) 0.049(3) Uani 1 1 d . . .
H37A H 0.9334 0.9845 0.2420 0.074 Uiso 1 1 calc R U .
H37B H 0.9920 0.9953 0.3223 0.074 Uiso 1 1 calc R U .
H37C H 0.9494 1.0670 0.2985 0.074 Uiso 1 1 calc R U .
C38 C 0.7424(8) 1.0264(8) 0.2333(6) 0.051(3) Uani 1 1 d . . .
H38A H 0.6922 0.9915 0.1977 0.076 Uiso 1 1 calc R U .
H38B H 0.8049 1.0339 0.2092 0.076 Uiso 1 1 calc R U .
H38C H 0.7230 1.0774 0.2479 0.076 Uiso 1 1 calc R U .
C39 C 0.3213(7) 0.8908(8) 0.4400(6) 0.050(3) Uani 1 1 d . . .
H39A H 0.2744 0.8615 0.4697 0.076 Uiso 1 1 calc R U .
H39B H 0.3111 0.8661 0.3865 0.076 Uiso 1 1 calc R U .
H39C H 0.3115 0.9452 0.4455 0.076 Uiso 1 1 calc R U .
C40 C 0.3643(7) 0.8394(8) 0.5874(7) 0.054(3) Uani 1 1 d . . .
H40A H 0.3257 0.7881 0.5643 0.081 Uiso 1 1 calc R U .
H40B H 0.3215 0.8781 0.5953 0.081 Uiso 1 1 calc R U .
H40C H 0.3947 0.8355 0.6363 0.081 Uiso 1 1 calc R U .
C41 C 0.2394(8) 0.3873(7) 0.9527(7) 0.054(3) Uani 1 1 d . . .
H41 H 0.1768 0.3947 0.9363 0.065 Uiso 1 1 calc R U .
C42 C 0.2442(9) 0.3550(8) 1.0182(7) 0.061(3) Uani 1 1 d . . .
C43 C 0.3372(9) 0.3439(7) 1.0433(7) 0.057(3) Uani 1 1 d . . .
C44 C 0.4164(9) 0.3672(7) 1.0006(7) 0.053(3) Uani 1 1 d . . .
C45 C 0.4016(8) 0.4005(7) 0.9357(7) 0.054(3) Uani 1 1 d . . .
C46 C 0.4826(9) 0.4278(8) 0.8931(8) 0.064(4) Uani 1 1 d . . .
C47 C 0.5803(9) 0.4175(7) 0.9141(8) 0.061(3) Uani 1 1 d . . .
C48 C 0.5896(10) 0.3828(9) 0.9802(8) 0.069(4) Uani 1 1 d . . .
H48 H 0.6530 0.3765 0.9958 0.083 Uiso 1 1 calc R U .
C49 C 0.5143(9) 0.3586(8) 1.0218(8) 0.067(4) Uani 1 1 d . . .
H49 H 0.5257 0.3359 1.0650 0.081 Uiso 1 1 calc R U .
C50 C 0.6570(10) 0.4437(9) 0.8708(10) 0.075(4) Uani 1 1 d . . .
C51 C 0.6380(10) 0.4746(9) 0.8081(9) 0.071(4) Uani 1 1 d . . .
C52 C 0.5418(10) 0.4821(9) 0.7918(9) 0.074(4) Uani 1 1 d . . .
H52 H 0.5299 0.5038 0.7481 0.089 Uiso 1 1 calc R U .
C53 C 0.1569(10) 0.3346(9) 1.0591(8) 0.078(4) Uani 1 1 d . . .
H53A H 0.1034 0.3558 1.0387 0.117 Uiso 1 1 calc R U .
H53B H 0.1707 0.3571 1.1130 0.117 Uiso 1 1 calc R U .
H53C H 0.1381 0.2773 1.0532 0.117 Uiso 1 1 calc R U .
C54 C 0.3536(11) 0.3087(9) 1.1125(8) 0.079(4) Uani 1 1 d . . .
H54A H 0.4058 0.3441 1.1462 0.119 Uiso 1 1 calc R U .
H54B H 0.3728 0.2577 1.0973 0.119 Uiso 1 1 calc R U .
H54C H 0.2931 0.3014 1.1393 0.119 Uiso 1 1 calc R U .
C55 C 0.7612(10) 0.4360(9) 0.8902(11) 0.092(5) Uani 1 1 d . . .
H55A H 0.7710 0.3834 0.8678 0.138 Uiso 1 1 calc R U .
H55B H 0.7728 0.4439 0.9453 0.138 Uiso 1 1 calc R U .
H55C H 0.8071 0.4758 0.8698 0.138 Uiso 1 1 calc R U .
C56 C 0.7134(11) 0.5006(11) 0.7576(11) 0.107(7) Uani 1 1 d . . .
H56A H 0.7545 0.5503 0.7824 0.160 Uiso 1 1 calc R U .
H56B H 0.6821 0.5082 0.7105 0.160 Uiso 1 1 calc R U .
H56C H 0.7539 0.4606 0.7462 0.160 Uiso 1 1 calc R U .
C57 C 0.3713(8) 0.7386(7) 1.2718(6) 0.047(3) Uani 1 1 d . . .
H57 H 0.3041 0.7389 1.2615 0.056 Uiso 1 1 calc R U .
C58 C 0.3962(8) 0.7070(7) 1.3346(6) 0.050(3) Uani 1 1 d . . .
C59 C 0.4950(10) 0.7071(7) 1.3508(7) 0.058(3) Uani 1 1 d . . .
C60 C 0.5645(8) 0.7368(7) 1.3020(6) 0.048(3) Uani 1 1 d . . .
C61 C 0.5307(7) 0.7642(6) 1.2392(6) 0.043(2) Uani 1 1 d . . .
C62 C 0.5994(7) 0.7925(6) 1.1861(6) 0.042(2) Uani 1 1 d . . .
C63 C 0.6997(8) 0.7910(7) 1.1967(7) 0.051(3) Uani 1 1 d . . .
C64 C 0.7314(9) 0.7664(8) 1.2637(8) 0.062(3) Uani 1 1 d . . .
H64 H 0.7994 0.7683 1.2732 0.074 Uiso 1 1 calc R U .
C65 C 0.6685(9) 0.7403(8) 1.3142(7) 0.060(3) Uani 1 1 d . . .
H65 H 0.6928 0.7241 1.3579 0.071 Uiso 1 1 calc R U .
C66 C 0.7655(7) 0.8178(7) 1.1433(7) 0.052(3) Uani 1 1 d . . .
C67 C 0.7273(8) 0.8433(8) 1.0823(7) 0.056(3) Uani 1 1 d . . .
C68 C 0.6261(7) 0.8408(8) 1.0754(6) 0.050(3) Uani 1 1 d . . .
H68 H 0.6009 0.8586 1.0330 0.060 Uiso 1 1 calc R U .
C69 C 0.3156(9) 0.6783(8) 1.3835(7) 0.059(3) Uani 1 1 d . . .
H69A H 0.2538 0.6899 1.3653 0.089 Uiso 1 1 calc R U .
H69B H 0.3317 0.7049 1.4361 0.089 Uiso 1 1 calc R U .
H69C H 0.3090 0.6214 1.3810 0.089 Uiso 1 1 calc R U .
C70 C 0.5265(10) 0.6747(8) 1.4193(7) 0.066(4) Uani 1 1 d . . .
H70A H 0.5797 0.7131 1.4489 0.099 Uiso 1 1 calc R U .
H70B H 0.5493 0.6255 1.4022 0.099 Uiso 1 1 calc R U .
H70C H 0.4708 0.6646 1.4508 0.099 Uiso 1 1 calc R U .
C71 C 0.8752(8) 0.8155(9) 1.1532(9) 0.072(4) Uani 1 1 d . . .
H71A H 0.9084 0.8304 1.1089 0.108 Uiso 1 1 calc R U .
H71B H 0.8827 0.7622 1.1583 0.108 Uiso 1 1 calc R U .
H71C H 0.9042 0.8524 1.1988 0.108 Uiso 1 1 calc R U .
C72 C 0.7900(8) 0.8781(10) 1.0238(8) 0.077(4) Uani 1 1 d . . .
H72A H 0.7481 0.8941 0.9867 0.115 Uiso 1 1 calc R U .
H72B H 0.8246 0.8387 0.9979 0.115 Uiso 1 1 calc R U .
H72C H 0.8376 0.9241 1.0490 0.115 Uiso 1 1 calc R U .
C73 C 0.860(2) 0.493(2) 0.5147(18) 0.082(5) Uani 0.5 1 d . U P
C74 C 0.799(3) 0.5227(19) 0.4572(18) 0.086(5) Uani 0.5 1 d . U P
H74A H 0.8270 0.5156 0.4069 0.103 Uiso 0.5 1 calc R U P
H74B H 0.7309 0.4931 0.4523 0.103 Uiso 0.5 1 calc R U P
C75 C 0.802(3) 0.5991(19) 0.4831(18) 0.086(5) Uani 0.5 1 d . U P
H75A H 0.7357 0.6112 0.4774 0.104 Uiso 0.5 1 calc R U P
H75B H 0.8465 0.6316 0.4537 0.104 Uiso 0.5 1 calc R U P
C76 C 0.836(3) 0.617(2) 0.5617(18) 0.087(5) Uani 0.5 1 d . U P
H76A H 0.7797 0.6189 0.5941 0.105 Uiso 0.5 1 calc R U P
H76B H 0.8812 0.6680 0.5727 0.105 Uiso 0.5 1 calc R U P
C77 C 0.948(2) 0.549(2) 0.6444(17) 0.085(6) Uani 0.5 1 d . U P
H77A H 0.9224 0.5003 0.6634 0.128 Uiso 0.5 1 calc R U P
H77B H 0.9484 0.5942 0.6842 0.128 Uiso 0.5 1 calc R U P
H77C H 1.0155 0.5481 0.6297 0.128 Uiso 0.5 1 calc R U P
C78 C 0.0876(15) 0.6944(14) 0.9947(13) 0.061(4) Uani 0.5 1 d D U P
C79 C 0.1166(15) 0.7740(17) 0.9756(15) 0.063(4) Uani 0.5 1 d . U P
H79A H 0.0600 0.7990 0.9674 0.075 Uiso 0.5 1 calc R U P
H79B H 0.1654 0.8094 1.0131 0.075 Uiso 0.5 1 calc R U P
C80 C 0.1571(16) 0.7470(17) 0.9081(16) 0.067(4) Uani 0.5 1 d . U P
H80A H 0.1586 0.7871 0.8750 0.080 Uiso 0.5 1 calc R U P
H80B H 0.2258 0.7436 0.9203 0.080 Uiso 0.5 1 calc R U P
C81 C 0.1127(16) 0.6777(15) 0.8683(13) 0.061(4) Uani 0.5 1 d D U P
H81A H 0.1586 0.6522 0.8364 0.073 Uiso 0.5 1 calc R U P
H81B H 0.0564 0.6831 0.8359 0.073 Uiso 0.5 1 calc R U P
C82 C 0.0324(16) 0.5539(15) 0.9188(15) 0.059(5) Uani 0.5 1 d . U P
H82A H -0.0002 0.5438 0.9649 0.088 Uiso 0.5 1 calc R U P
H82B H 0.0805 0.5198 0.9086 0.088 Uiso 0.5 1 calc R U P
H82C H -0.0164 0.5428 0.8760 0.088 Uiso 0.5 1 calc R U P
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'
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 178.4(3) . .
O1 U1 O7 94.8(3) . .
O2 U1 O7 85.1(3) . .
O1 U1 O14 85.6(3) . .
O2 U1 O14 94.2(3) . .
O7 U1 O14 171.7(2) . .
O1 U1 O8 87.7(3) . .
O2 U1 O8 91.0(3) . .
O7 U1 O8 52.9(2) . .
O14 U1 O8 119.0(2) . .
O1 U1 O13 90.2(3) . .
O2 U1 O13 88.4(3) . .
O7 U1 O13 118.9(2) . .
O14 U1 O13 52.9(2) . .
O8 U1 O13 66.6(2) . .
O1 U1 N1 104.6(3) . .
O2 U1 N1 76.8(3) . .
O7 U1 N1 120.0(3) . .
O14 U1 N1 67.7(3) . .
O8 U1 N1 166.8(3) . .
O13 U1 N1 117.2(2) . .
O1 U1 N2 76.9(3) . .
O2 U1 N2 104.5(3) . .
O7 U1 N2 68.6(2) . .
O14 U1 N2 119.4(2) . .
O8 U1 N2 117.7(2) . .
O13 U1 N2 165.9(3) . .
N1 U1 N2 61.9(2) . .
O4 U2 O3 176.3(4) . .
O4 U2 O16 92.8(3) . 2_666
O3 U2 O16 88.1(4) . 2_666
O4 U2 O15 88.1(4) . 2_666
O3 U2 O15 89.5(4) . 2_666
O16 U2 O15 53.5(3) 2_666 2_666
O4 U2 O9 86.5(4) . .
O3 U2 O9 92.1(4) . .
O16 U2 O9 172.4(3) 2_666 .
O15 U2 O9 118.9(3) 2_666 .
O4 U2 O10 89.7(4) . .
O3 U2 O10 86.7(4) . .
O16 U2 O10 120.4(3) 2_666 .
O15 U2 O10 67.1(3) 2_666 .
O9 U2 O10 52.1(3) . .
O4 U2 N4 103.6(3) . .
O3 U2 N4 79.1(4) . .
O16 U2 N4 119.8(3) 2_666 .
O15 U2 N4 167.2(3) 2_666 .
O9 U2 N4 67.6(3) . .
O10 U2 N4 117.3(3) . .
O4 U2 N3 77.2(4) . .
O3 U2 N3 106.5(4) . .
O16 U2 N3 67.5(3) 2_666 .
O15 U2 N3 118.2(3) 2_666 .
O9 U2 N3 119.6(3) . .
O10 U2 N3 165.4(3) . .
N4 U2 N3 60.9(3) . .
O6 U3 O5 178.6(3) . .
O6 U3 O11 95.1(3) . .
O5 U3 O11 85.9(3) . .
O6 U3 O18 87.3(3) . 1_456
O5 U3 O18 91.6(3) . 1_456
O11 U3 O18 168.1(2) . 1_456
O6 U3 O12 85.3(3) . .
O5 U3 O12 94.6(3) . .
O11 U3 O12 52.8(2) . .
O18 U3 O12 116.1(2) 1_456 .
O6 U3 O17 90.9(3) . 1_456
O5 U3 O17 87.8(3) . 1_456
O11 U3 O17 115.7(2) . 1_456
O18 U3 O17 52.6(2) 1_456 1_456
O12 U3 O17 64.1(2) . 1_456
O6 U3 N5 98.6(3) . .
O5 U3 N5 81.6(3) . .
O11 U3 N5 123.1(3) . .
O18 U3 N5 67.7(2) 1_456 .
O12 U3 N5 174.8(3) . .
O17 U3 N5 119.0(2) 1_456 .
O6 U3 N6 76.6(3) . .
O5 U3 N6 104.7(3) . .
O11 U3 N6 69.1(3) . .
O18 U3 N6 122.7(3) 1_456 .
O12 U3 N6 116.8(3) . .
O17 U3 N6 167.2(3) 1_456 .
N5 U3 N6 61.3(3) . .
C8 O7 U1 94.3(6) . .
C8 O8 U1 93.2(6) . .
C10 O9 U2 94.5(8) . .
C10 O10 U2 92.1(8) . .
C12 O11 U3 93.1(6) . .
C12 O12 U3 92.5(7) . .
C20 O13 U1 92.8(6) . .
C20 O14 U1 93.3(6) . .
C22 O15 U2 93.6(7) . 2_666
C22 O16 U2 92.9(7) . 2_666
C24 O17 U3 93.4(6) . 1_654
C24 O18 U3 95.6(6) . 1_654
H21A O21 H21B 82.1 . .
H22A O22 H22B 96.7 . .
H23A O23 H23B 93.9 . .
H24A O24 H24B 89.9 . .
C25 N1 C29 118.3(8) . .
C25 N1 U1 120.2(6) . .
C29 N1 U1 121.3(6) . .
C36 N2 C30 116.3(8) . .
C36 N2 U1 122.2(7) . .
C30 N2 U1 121.1(6) . .
C41 N3 C45 116.4(11) . .
C41 N3 U2 121.5(8) . .
C45 N3 U2 121.2(8) . .
C52 N4 C46 116.2(12) . .
C52 N4 U2 121.7(10) . .
C46 N4 U2 122.1(8) . .
C57 N5 C61 116.5(9) . .
C57 N5 U3 121.1(7) . .
C61 N5 U3 121.9(7) . .
C68 N6 C62 117.6(9) . .
C68 N6 U3 120.8(7) . .
C62 N6 U3 119.1(7) . .
C73 N7 C76 107(3) . .
C73 N7 C77 123(3) . .
C76 N7 C77 131(3) . .
C78 N8 C82 128.6(19) . .
C78 N8 C81 104(2) . .
C82 N8 C81 125(2) . .
C6 C1 C2 119.2(10) . .
C6 C1 C7 120.5(11) . .
C2 C1 C7 120.3(10) . .
C3 C2 C1 121.4(11) . .
C3 C2 H2 119.3 . .
C1 C2 H2 119.3 . .
C2 C3 C4 118.1(11) . .
C2 C3 C9 122.4(12) . .
C4 C3 C9 119.5(12) . .
C5 C4 C3 121.8(11) . .
C5 C4 H4 119.1 . .
C3 C4 H4 119.1 . .
C4 C5 C6 118.7(11) . .
C4 C5 C11 123.1(10) . .
C6 C5 C11 118.2(11) . .
C1 C6 C5 120.8(11) . .
C1 C6 H6 119.6 . .
C5 C6 H6 119.6 . .
C1 C7 C8 111.7(9) . .
C1 C7 H7A 109.3 . .
C8 C7 H7A 109.3 . .
C1 C7 H7B 109.3 . .
C8 C7 H7B 109.3 . .
H7A C7 H7B 107.9 . .
O8 C8 O7 119.4(9) . .
O8 C8 C7 121.7(10) . .
O7 C8 C7 118.9(10) . .
C10 C9 C3 111.1(10) . .
C10 C9 H9A 109.4 . .
C3 C9 H9A 109.4 . .
C10 C9 H9B 109.4 . .
C3 C9 H9B 109.4 . .
H9A C9 H9B 108.0 . .
O9 C10 O10 121.0(12) . .
O9 C10 C9 120.8(13) . .
O10 C10 C9 118.2(13) . .
C5 C11 C12 115.3(10) . .
C5 C11 H11A 108.4 . .
C12 C11 H11A 108.4 . .
C5 C11 H11B 108.4 . .
C12 C11 H11B 108.4 . .
H11A C11 H11B 107.5 . .
O12 C12 O11 121.6(9) . .
O12 C12 C11 118.0(11) . .
O11 C12 C11 120.4(9) . .
C18 C13 C14 120.2(9) . .
C18 C13 C19 120.0(10) . .
C14 C13 C19 119.7(10) . .
C13 C14 C15 119.9(11) . .
C13 C14 H14 120.0 . .
C15 C14 H14 120.0 . .
C16 C15 C14 119.2(11) . .
C16 C15 C21 121.9(10) . .
C14 C15 C21 119.0(11) . .
C15 C16 C17 121.4(10) . .
C15 C16 H16 119.3 . .
C17 C16 H16 119.3 . .
C18 C17 C16 118.5(10) . .
C18 C17 C23 121.3(10) . .
C16 C17 C23 120.2(9) . .
C13 C18 C17 120.8(11) . .
C13 C18 H18 119.6 . .
C17 C18 H18 119.6 . .
C20 C19 C13 114.0(8) . .
C20 C19 H19A 108.7 . .
C13 C19 H19A 108.7 . .
C20 C19 H19B 108.7 . .
C13 C19 H19B 108.7 . .
H19A C19 H19B 107.6 . .
O13 C20 O14 121.0(9) . .
O13 C20 C19 118.8(9) . .
O14 C20 C19 120.2(9) . .
C15 C21 C22 111.1(10) . .
C15 C21 H21C 109.4 . .
C22 C21 H21C 109.4 . .
C15 C21 H21D 109.4 . .
C22 C21 H21D 109.4 . .
H21C C21 H21D 108.0 . .
O15 C22 O16 119.3(10) . .
O15 C22 C21 121.7(11) . .
O16 C22 C21 118.9(11) . .
C24 C23 C17 111.8(9) . .
C24 C23 H23C 109.3 . .
C17 C23 H23C 109.3 . .
C24 C23 H23D 109.3 . .
C17 C23 H23D 109.3 . .
H23C C23 H23D 107.9 . .
O17 C24 O18 117.2(9) . .
O17 C24 C23 122.2(9) . .
O18 C24 C23 120.6(9) . .
N1 C25 C26 125.0(9) . .
N1 C25 H25 117.5 . .
C26 C25 H25 117.5 . .
C27 C26 C25 117.4(9) . .
C27 C26 C37 123.6(9) . .
C25 C26 C37 119.0(9) . .
C26 C27 C28 118.7(9) . .
C26 C27 C38 121.5(9) . .
C28 C27 C38 119.8(9) . .
C29 C28 C33 119.1(9) . .
C29 C28 C27 118.4(9) . .
C33 C28 C27 122.4(9) . .
N1 C29 C28 122.1(8) . .
N1 C29 C30 117.7(8) . .
C28 C29 C30 120.2(9) . .
N2 C30 C31 122.9(9) . .
N2 C30 C29 117.6(8) . .
C31 C30 C29 119.4(9) . .
C32 C31 C30 118.6(9) . .
C32 C31 C34 124.0(9) . .
C30 C31 C34 117.4(10) . .
C33 C32 C31 122.1(9) . .
C33 C32 H32 118.9 . .
C31 C32 H32 118.9 . .
C32 C33 C28 120.4(10) . .
C32 C33 H33 119.8 . .
C28 C33 H33 119.8 . .
C35 C34 C31 119.9(9) . .
C35 C34 C39 121.1(9) . .
C31 C34 C39 119.0(10) . .
C34 C35 C36 117.8(10) . .
C34 C35 C40 123.9(9) . .
C36 C35 C40 118.2(10) . .
N2 C36 C35 125.5(10) . .
N2 C36 H36 117.3 . .
C35 C36 H36 117.3 . .
C26 C37 H37A 109.5 . .
C26 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C26 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C27 C38 H38A 109.5 . .
C27 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C27 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C34 C39 H39A 109.5 . .
C34 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C34 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C35 C40 H40A 109.5 . .
C35 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C35 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
N3 C41 C42 126.8(11) . .
N3 C41 H41 116.6 . .
C42 C41 H41 116.6 . .
C41 C42 C43 117.1(11) . .
C41 C42 C53 120.9(12) . .
C43 C42 C53 122.0(12) . .
C44 C43 C42 117.2(11) . .
C44 C43 C54 119.6(12) . .
C42 C43 C54 123.3(12) . .
C43 C44 C45 119.9(11) . .
C43 C44 C49 121.4(12) . .
C45 C44 C49 118.7(12) . .
N3 C45 C44 122.5(12) . .
N3 C45 C46 116.8(12) . .
C44 C45 C46 120.7(11) . .
N4 C46 C45 118.4(11) . .
N4 C46 C47 121.6(13) . .
C45 C46 C47 119.9(13) . .
C50 C47 C48 125.4(13) . .
C50 C47 C46 118.4(14) . .
C48 C47 C46 116.2(13) . .
C49 C48 C47 124.3(13) . .
C49 C48 H48 117.8 . .
C47 C48 H48 117.8 . .
C48 C49 C44 120.1(14) . .
C48 C49 H49 120.0 . .
C44 C49 H49 120.0 . .
C51 C50 C47 119.6(13) . .
C51 C50 C55 119.0(14) . .
C47 C50 C55 121.4(16) . .
C50 C51 C52 118.1(13) . .
C50 C51 C56 123.3(15) . .
C52 C51 C56 118.6(16) . .
N4 C52 C51 126.0(15) . .
N4 C52 H52 117.0 . .
C51 C52 H52 117.0 . .
C42 C53 H53A 109.5 . .
C42 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
C42 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
C43 C54 H54A 109.5 . .
C43 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
C43 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
C50 C55 H55A 109.5 . .
C50 C55 H55B 109.5 . .
H55A C55 H55B 109.5 . .
C50 C55 H55C 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
C51 C56 H56A 109.5 . .
C51 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
C51 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
N5 C57 C58 124.5(10) . .
N5 C57 H57 117.8 . .
C58 C57 H57 117.8 . .
C57 C58 C59 118.1(11) . .
C57 C58 C69 118.3(11) . .
C59 C58 C69 123.5(11) . .
C58 C59 C60 118.8(10) . .
C58 C59 C70 120.4(12) . .
C60 C59 C70 120.8(11) . .
C61 C60 C59 118.0(10) . .
C61 C60 C65 118.9(11) . .
C59 C60 C65 123.1(11) . .
N5 C61 C60 123.9(10) . .
N5 C61 C62 116.3(9) . .
C60 C61 C62 119.8(9) . .
N6 C62 C63 121.8(10) . .
N6 C62 C61 117.7(9) . .
C63 C62 C61 120.3(10) . .
C62 C63 C66 119.4(11) . .
C62 C63 C64 117.8(11) . .
C66 C63 C64 122.7(10) . .
C65 C64 C63 122.6(11) . .
C65 C64 H64 118.7 . .
C63 C64 H64 118.7 . .
C64 C65 C60 120.4(11) . .
C64 C65 H65 119.8 . .
C60 C65 H65 119.8 . .
C67 C66 C63 117.8(10) . .
C67 C66 C71 122.0(11) . .
C63 C66 C71 120.2(11) . .
C66 C67 C68 118.8(11) . .
C66 C67 C72 123.2(10) . .
C68 C67 C72 117.9(11) . .
N6 C68 C67 124.5(11) . .
N6 C68 H68 117.7 . .
C67 C68 H68 117.7 . .
C58 C69 H69A 109.5 . .
C58 C69 H69B 109.5 . .
H69A C69 H69B 109.5 . .
C58 C69 H69C 109.5 . .
H69A C69 H69C 109.5 . .
H69B C69 H69C 109.5 . .
C59 C70 H70A 109.5 . .
C59 C70 H70B 109.5 . .
H70A C70 H70B 109.5 . .
C59 C70 H70C 109.5 . .
H70A C70 H70C 109.5 . .
H70B C70 H70C 109.5 . .
C66 C71 H71A 109.5 . .
C66 C71 H71B 109.5 . .
H71A C71 H71B 109.5 . .
C66 C71 H71C 109.5 . .
H71A C71 H71C 109.5 . .
H71B C71 H71C 109.5 . .
C67 C72 H72A 109.5 . .
C67 C72 H72B 109.5 . .
H72A C72 H72B 109.5 . .
C67 C72 H72C 109.5 . .
H72A C72 H72C 109.5 . .
H72B C72 H72C 109.5 . .
O19 C73 N7 122(3) . .
O19 C73 C74 131(3) . .
N7 C73 C74 107(3) . .
C75 C74 C73 107(3) . .
C75 C74 H74A 110.3 . .
C73 C74 H74A 110.3 . .
C75 C74 H74B 110.3 . .
C73 C74 H74B 110.3 . .
H74A C74 H74B 108.6 . .
C74 C75 C76 109(3) . .
C74 C75 H75A 109.9 . .
C76 C75 H75A 109.9 . .
C74 C75 H75B 109.9 . .
C76 C75 H75B 109.9 . .
H75A C75 H75B 108.3 . .
C75 C76 N7 108(3) . .
C75 C76 H76A 110.2 . .
N7 C76 H76A 110.2 . .
C75 C76 H76B 110.2 . .
N7 C76 H76B 110.2 . .
H76A C76 H76B 108.5 . .
N7 C77 H77A 109.5 . .
N7 C77 H77B 109.5 . .
H77A C77 H77B 109.5 . .
N7 C77 H77C 109.5 . .
H77A C77 H77C 109.5 . .
H77B C77 H77C 109.5 . .
O20 C78 N8 114(2) . .
O20 C78 C79 134(2) . .
N8 C78 C79 111(2) . .
C80 C79 C78 94(2) . .
C80 C79 H79A 112.9 . .
C78 C79 H79A 112.9 . .
C80 C79 H79B 112.9 . .
C78 C79 H79B 112.9 . .
H79A C79 H79B 110.4 . .
C81 C80 C79 117(2) . .
C81 C80 H80A 108.0 . .
C79 C80 H80A 108.0 . .
C81 C80 H80B 108.0 . .
C79 C80 H80B 108.0 . .
H80A C80 H80B 107.2 . .
C80 C81 N8 101(2) . .
C80 C81 H81A 111.6 . .
N8 C81 H81A 111.6 . .
C80 C81 H81B 111.6 . .
N8 C81 H81B 111.6 . .
H81A C81 H81B 109.4 . .
N8 C82 H82A 109.5 . .
N8 C82 H82B 109.5 . .
H82A C82 H82B 109.5 . .
N8 C82 H82C 109.5 . .
H82A C82 H82C 109.5 . .
H82B C82 H82C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 O1 1.766(8) .
U1 O2 1.772(7) .
U1 O7 2.449(7) .
U1 O14 2.467(7) .
U1 O8 2.474(7) .
U1 O13 2.482(7) .
U1 N1 2.631(8) .
U1 N2 2.637(8) .
U2 O4 1.738(8) .
U2 O3 1.793(9) .
U2 O16 2.450(8) 2_666
U2 O15 2.453(8) 2_666
U2 O9 2.454(9) .
U2 O10 2.485(9) .
U2 N4 2.621(10) .
U2 N3 2.683(10) .
U3 O6 1.771(7) .
U3 O5 1.779(7) .
U3 O11 2.442(7) .
U3 O18 2.444(7) 1_456
U3 O12 2.468(7) .
U3 O17 2.491(7) 1_456
U3 N5 2.612(8) .
U3 N6 2.655(8) .
O7 C8 1.270(13) .
O8 C8 1.269(13) .
O9 C10 1.229(16) .
O10 C10 1.265(15) .
O11 C12 1.262(14) .
O12 C12 1.237(13) .
O13 C20 1.263(12) .
O14 C20 1.268(12) .
O15 C22 1.262(14) .
O15 U2 2.453(8) 2_666
O16 C22 1.295(14) .
O16 U2 2.450(8) 2_666
O17 C24 1.281(11) .
O17 U3 2.491(7) 1_654
O18 C24 1.280(12) .
O18 U3 2.444(7) 1_654
O19 C73 1.26(4) .
O20 C78 1.29(3) .
O21 H21A 0.9839 .
O21 H21B 0.8984 .
O22 H22A 0.9041 .
O22 H22B 0.9084 .
O23 H23A 0.9153 .
O23 H23B 0.8833 .
O24 H24A 0.8768 .
O24 H24B 0.8933 .
N1 C25 1.296(12) .
N1 C29 1.365(12) .
N2 C36 1.342(12) .
N2 C30 1.362(12) .
N3 C41 1.317(15) .
N3 C45 1.346(14) .
N4 C52 1.338(16) .
N4 C46 1.361(17) .
N5 C57 1.342(13) .
N5 C61 1.357(12) .
N6 C68 1.332(14) .
N6 C62 1.356(14) .
N7 C73 1.40(4) .
N7 C76 1.45(4) .
N7 C77 1.51(4) .
N8 C78 1.433(10) .
N8 C82 1.43(3) .
N8 C81 1.459(10) .
C1 C6 1.380(15) .
C1 C2 1.392(15) .
C1 C7 1.500(14) .
C2 C3 1.390(16) .
C2 H2 0.9500 .
C3 C4 1.402(17) .
C3 C9 1.519(17) .
C4 C5 1.373(17) .
C4 H4 0.9500 .
C5 C6 1.410(14) .
C5 C11 1.492(16) .
C6 H6 0.9500 .
C7 C8 1.517(14) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C9 C10 1.510(17) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C11 C12 1.540(14) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C13 C18 1.383(15) .
C13 C14 1.390(16) .
C13 C19 1.519(14) .
C14 C15 1.404(15) .
C14 H14 0.9500 .
C15 C16 1.377(15) .
C15 C21 1.499(16) .
C16 C17 1.407(15) .
C16 H16 0.9500 .
C17 C18 1.391(13) .
C17 C23 1.512(14) .
C18 H18 0.9500 .
C19 C20 1.512(14) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C21 C22 1.512(14) .
C21 H21C 0.9900 .
C21 H21D 0.9900 .
C23 C24 1.481(14) .
C23 H23C 0.9900 .
C23 H23D 0.9900 .
C25 C26 1.425(14) .
C25 H25 0.9500 .
C26 C27 1.377(14) .
C26 C37 1.499(13) .
C27 C28 1.438(14) .
C27 C38 1.500(14) .
C28 C29 1.394(13) .
C28 C33 1.433(13) .
C29 C30 1.442(13) .
C30 C31 1.415(13) .
C31 C32 1.413(15) .
C31 C34 1.416(14) .
C32 C33 1.363(15) .
C32 H32 0.9500 .
C33 H33 0.9500 .
C34 C35 1.374(15) .
C34 C39 1.528(14) .
C35 C36 1.386(14) .
C35 C40 1.515(14) .
C36 H36 0.9500 .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C41 C42 1.391(17) .
C41 H41 0.9500 .
C42 C43 1.417(18) .
C42 C53 1.456(17) .
C43 C44 1.399(17) .
C43 C54 1.505(17) .
C44 C45 1.411(17) .
C44 C49 1.447(17) .
C45 C46 1.434(18) .
C46 C47 1.453(17) .
C47 C50 1.39(2) .
C47 C48 1.43(2) .
C48 C49 1.35(2) .
C48 H48 0.9500 .
C49 H49 0.9500 .
C50 C51 1.37(2) .
C50 C55 1.518(19) .
C51 C52 1.40(2) .
C51 C56 1.46(2) .
C52 H52 0.9500 .
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C53 H53C 0.9800 .
C54 H54A 0.9800 .
C54 H54B 0.9800 .
C54 H54C 0.9800 .
C55 H55A 0.9800 .
C55 H55B 0.9800 .
C55 H55C 0.9800 .
C56 H56A 0.9800 .
C56 H56B 0.9800 .
C56 H56C 0.9800 .
C57 C58 1.397(15) .
C57 H57 0.9500 .
C58 C59 1.398(17) .
C58 C69 1.508(16) .
C59 C60 1.409(17) .
C59 C70 1.522(15) .
C60 C61 1.397(15) .
C60 C65 1.447(16) .
C61 C62 1.449(15) .
C62 C63 1.411(14) .
C63 C66 1.420(17) .
C63 C64 1.426(17) .
C64 C65 1.354(18) .
C64 H64 0.9500 .
C65 H65 0.9500 .
C66 C67 1.378(17) .
C66 C71 1.542(14) .
C67 C68 1.404(14) .
C67 C72 1.517(18) .
C68 H68 0.9500 .
C69 H69A 0.9800 .
C69 H69B 0.9800 .
C69 H69C 0.9800 .
C70 H70A 0.9800 .
C70 H70B 0.9800 .
C70 H70C 0.9800 .
C71 H71A 0.9800 .
C71 H71B 0.9800 .
C71 H71C 0.9800 .
C72 H72A 0.9800 .
C72 H72B 0.9800 .
C72 H72C 0.9800 .
C73 C74 1.53(4) .
C74 C75 1.34(4) .
C74 H74A 0.9900 .
C74 H74B 0.9900 .
C75 C76 1.44(4) .
C75 H75A 0.9900 .
C75 H75B 0.9900 .
C76 H76A 0.9900 .
C76 H76B 0.9900 .
C77 H77A 0.9800 .
C77 H77B 0.9800 .
C77 H77C 0.9800 .
C78 C79 1.48(3) .
C79 C80 1.40(4) .
C79 H79A 0.9900 .
C79 H79B 0.9900 .
C80 C81 1.33(4) .
C80 H80A 0.9900 .
C80 H80B 0.9900 .
C81 H81A 0.9900 .
C81 H81B 0.9900 .
C82 H82A 0.9800 .
C82 H82B 0.9800 .
C82 H82C 0.9800 .
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
O21 H21A O8 0.98 1.93 2.889(16) 164.4 .
O21 H21B O25 0.90 2.11 2.80(2) 133.2 .
O22 H22A O10 0.90 2.04 2.933(19) 170.5 .
O22 H22B O19 0.91 1.95 2.70(3) 138.6 2_666
O23 H23B O22 0.88 1.82 2.69(2) 166.8 1_655
O24 H24A O17 0.88 2.18 2.912(14) 140.6 .
O24 H24B O25 0.89 1.98 2.850(19) 163.4 1_554
