#------------------------------------------------------------------------------
#$Date: 2016-03-25 08:46:33 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179708 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/11/7001171.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_7001171
loop_
_publ_author_name
'Berthet, Jean-Claude'
'Siffredi, Gérald'
'Thuéry, Pierre'
'Ephritikhine, Michel'
_publ_section_title
;
 Synthesis and crystal structure of pentavalent uranyl complexes. The
 remarkable stability of UO2X (X = I, SO3CF3) in non-aqueous solutions
;
_journal_issue                   18
_journal_name_full               'Dalton Transactions'
_journal_page_first              3478
_journal_page_last               3494
_journal_paper_doi               10.1039/b820659g
_journal_year                    2009
_chemical_formula_moiety         'C28 H25 F9 Li2 N5 O11 S3 U'
_chemical_formula_sum            'C28 H25 F9 Li2 N5 O11 S3 U'
_chemical_formula_weight         1126.62
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.162(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.6519(4)
_cell_length_b                   21.3781(6)
_cell_length_c                   19.0730(5)
_cell_measurement_reflns_used    264858
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      2.97
_cell_volume                     8233.1(4)
_computing_cell_refinement       'HKL2000 (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction        'HKL2000 (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1999)'
_computing_publication_material
'SHELXTL (Sheldrick, 1999); PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Nonius Kappa-CCD area-detector diffractometer'
_diffrn_measurement_method       'two φ and four ω scans with 2° steps'
_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  0.0272
_diffrn_reflns_av_sigmaI/netI    0.0357
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            264858
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         2.97
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.194
_exptl_absorpt_correction_T_max  0.605
_exptl_absorpt_correction_T_min  0.454
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'translucent light brown'
_exptl_crystal_density_diffrn    1.818
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             4344
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.131
_refine_diff_density_min         -1.281
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1063
_refine_ls_number_reflns         15603
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0293
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0386P)²+0.6886P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0670
_refine_ls_wR_factor_ref         0.0719
_reflns_number_gt                12270
_reflns_number_total             15603
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b820659g.txt
_cod_data_source_block           8
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7001171
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.420358(6) 0.617743(6) 0.749929(7) 0.02653(5) Uani 1 1 d . . .
U2 U -0.079363(6) 0.610754(6) 0.743479(7) 0.02594(5) Uani 1 1 d . . .
Li1 Li 0.5936(3) 0.6133(3) 0.7512(4) 0.0360(15) Uani 1 1 d . . .
Li2 Li 0.2497(3) 0.6190(3) 0.7532(4) 0.0299(14) Uani 1 1 d . . .
Li3 Li 0.0922(3) 0.6065(3) 0.7447(4) 0.0344(15) Uani 1 1 d . . .
Li4 Li -0.2475(3) 0.6217(3) 0.7513(4) 0.0348(15) Uani 1 1 d . . .
S1 S 0.62251(5) 0.59857(5) 0.60521(5) 0.0360(2) Uani 1 1 d . . .
S2 S 0.70710(4) 0.52414(5) 0.84842(6) 0.0343(2) Uani 1 1 d . . .
S3 S 0.68679(4) 0.73311(4) 0.80085(5) 0.0334(2) Uani 1 1 d . . .
S4 S 0.12572(4) 0.66463(4) 0.62002(5) 0.0307(2) Uani 1 1 d . . .
S5 S 0.17470(4) 0.49170(4) 0.73738(5) 0.0295(2) Uani 1 1 d . . .
S6 S 0.20134(4) 0.67948(4) 0.86932(5) 0.0289(2) Uani 1 1 d . . .
O1 O 0.50586(13) 0.61477(12) 0.75188(16) 0.0368(6) Uani 1 1 d . . .
O2 O 0.33589(12) 0.62119(12) 0.75125(14) 0.0328(6) Uani 1 1 d . . .
O3 O 0.00553(12) 0.60336(12) 0.74451(14) 0.0331(6) Uani 1 1 d . . .
O4 O -0.16413(12) 0.61649(12) 0.74314(15) 0.0359(7) Uani 1 1 d . . .
O5 O 0.57952(14) 0.59853(16) 0.64866(17) 0.0566(8) Uani 1 1 d . . .
O6 O 0.69081(14) 0.61134(13) 0.64942(17) 0.0467(7) Uani 1 1 d . . .
O7 O 0.59614(17) 0.62923(15) 0.53491(17) 0.0589(9) Uani 1 1 d . . .
O8 O 0.63858(12) 0.54328(14) 0.81421(16) 0.0493(8) Uani 1 1 d . . .
O9 O 0.75126(13) 0.55620(13) 0.81860(16) 0.0429(7) Uani 1 1 d . . .
O10 O 0.71753(15) 0.45913(14) 0.85937(19) 0.0566(8) Uani 1 1 d . . .
O11 O 0.62680(12) 0.69592(13) 0.77724(17) 0.0458(7) Uani 1 1 d . . .
O12 O 0.74427(12) 0.69893(13) 0.79939(16) 0.0419(7) Uani 1 1 d . . .
O13 O 0.69747(14) 0.77056(13) 0.86581(16) 0.0462(7) Uani 1 1 d . . .
O14 O 0.19163(11) 0.63814(12) 0.65032(14) 0.0323(6) Uani 1 1 d . . .
O15 O 0.09546(12) 0.67204(13) 0.67596(16) 0.0419(7) Uani 1 1 d . . .
O16 O 0.08388(14) 0.63982(14) 0.55017(16) 0.0471(7) Uani 1 1 d . . .
O17 O 0.23100(11) 0.53279(12) 0.77155(15) 0.0361(6) Uani 1 1 d . . .
O18 O 0.11152(11) 0.52427(12) 0.71224(14) 0.0338(6) Uani 1 1 d . . .
O19 O 0.18275(13) 0.44623(12) 0.68626(15) 0.0404(7) Uani 1 1 d . . .
O20 O 0.24699(11) 0.67820(12) 0.82959(14) 0.0342(6) Uani 1 1 d . . .
O21 O 0.14880(12) 0.63358(12) 0.84237(15) 0.0355(6) Uani 1 1 d . . .
O22 O 0.18080(12) 0.74027(12) 0.88337(14) 0.0369(6) Uani 1 1 d . . .
N1 N 0.44662(14) 0.53132(14) 0.85143(16) 0.0295(7) Uani 1 1 d . . .
N2 N 0.46535(14) 0.67503(14) 0.87848(17) 0.0331(7) Uani 1 1 d . . .
N3 N 0.41407(14) 0.73680(14) 0.72487(18) 0.0333(7) Uani 1 1 d . . .
N4 N 0.37291(14) 0.63396(14) 0.60506(17) 0.0317(7) Uani 1 1 d . . .
N5 N 0.39940(14) 0.50956(14) 0.68614(17) 0.0312(7) Uani 1 1 d . . .
N6 N -0.08435(14) 0.49025(14) 0.76012(16) 0.0314(7) Uani 1 1 d . . .
N7 N -0.03193(14) 0.58968(14) 0.88730(16) 0.0299(7) Uani 1 1 d . . .
N8 N -0.05349(14) 0.71726(14) 0.81126(16) 0.0304(7) Uani 1 1 d . . .
N9 N -0.11270(14) 0.69437(15) 0.63802(17) 0.0333(7) Uani 1 1 d . . .
N10 N -0.11760(14) 0.55559(15) 0.61404(17) 0.0328(7) Uani 1 1 d . . .
F1 F 0.64975(16) 0.48286(14) 0.64467(17) 0.0775(9) Uani 1 1 d . . .
F2 F 0.56354(12) 0.49577(14) 0.54371(18) 0.0750(9) Uani 1 1 d . . .
F3 F 0.65955(12) 0.50713(12) 0.53932(14) 0.0529(6) Uani 1 1 d . . .
F4 F 0.79333(14) 0.5436(2) 0.98133(16) 0.0997(13) Uani 1 1 d . . .
F5 F 0.69482(14) 0.53072(15) 0.97891(15) 0.0709(8) Uani 1 1 d . . .
F6 F 0.72118(19) 0.61762(14) 0.94003(19) 0.0844(10) Uani 1 1 d . . .
F7 F 0.72208(13) 0.82807(12) 0.73924(15) 0.0607(7) Uani 1 1 d . . .
F8 F 0.66362(14) 0.75862(13) 0.65979(14) 0.0645(8) Uani 1 1 d . . .
F9 F 0.61746(12) 0.82234(12) 0.71391(15) 0.0571(7) Uani 1 1 d . . .
F10 F 0.08526(12) 0.77789(12) 0.57416(15) 0.0598(7) Uani 1 1 d . . .
F11 F 0.16821(13) 0.74619(12) 0.54693(15) 0.0644(8) Uani 1 1 d . . .
F12 F 0.18297(12) 0.77364(11) 0.66003(15) 0.0567(7) Uani 1 1 d . . .
F13 F 0.12600(12) 0.40161(12) 0.79484(14) 0.0560(7) Uani 1 1 d . . .
F14 F 0.22970(12) 0.41935(12) 0.85432(14) 0.0545(7) Uani 1 1 d . . .
F15 F 0.15657(13) 0.48278(12) 0.86513(13) 0.0562(7) Uani 1 1 d . . .
F16 F 0.28018(12) 0.59523(12) 0.95613(14) 0.0575(7) Uani 1 1 d . . .
F17 F 0.21419(12) 0.63818(12) 1.00314(13) 0.0501(6) Uani 1 1 d . . .
F18 F 0.29853(11) 0.68881(12) 0.99931(13) 0.0547(7) Uani 1 1 d . . .
C1 C 0.62381(19) 0.5172(2) 0.5822(2) 0.0421(10) Uani 1 1 d . . .
C2 C 0.7304(2) 0.5559(3) 0.9421(3) 0.0559(13) Uani 1 1 d . . .
C3 C 0.67159(19) 0.7885(2) 0.7246(2) 0.0431(10) Uani 1 1 d . . .
C4 C 0.1413(2) 0.7450(2) 0.5994(2) 0.0430(10) Uani 1 1 d . . .
C5 C 0.17162(19) 0.44659(19) 0.8170(2) 0.0385(9) Uani 1 1 d . . .
C6 C 0.25095(19) 0.6486(2) 0.9616(2) 0.0382(9) Uani 1 1 d . . .
C7 C 0.39720(18) 0.50584(18) 0.8691(2) 0.0330(8) Uani 1 1 d . . .
H7 H 0.3554 0.5240 0.8501 0.040 Uiso 1 1 calc R . .
C8 C 0.40663(19) 0.45349(18) 0.9147(2) 0.0384(9) Uani 1 1 d . . .
H8 H 0.3714 0.4369 0.9257 0.046 Uiso 1 1 calc R . .
C9 C 0.4684(2) 0.42614(19) 0.9438(2) 0.0426(10) Uani 1 1 d . . .
H9 H 0.4757 0.3911 0.9746 0.051 Uiso 1 1 calc R . .
C10 C 0.51927(19) 0.45269(18) 0.9256(2) 0.0375(9) Uani 1 1 d . . .
H10 H 0.5616 0.4356 0.9444 0.045 Uiso 1 1 calc R . .
C11 C 0.50663(17) 0.50436(18) 0.8796(2) 0.0330(8) Uani 1 1 d . . .
H11 H 0.5411 0.5214 0.8675 0.040 Uiso 1 1 calc R . .
C12 C 0.42652(18) 0.68514(17) 0.9189(2) 0.0337(9) Uani 1 1 d . . .
H12 H 0.3835 0.6696 0.9008 0.040 Uiso 1 1 calc R . .
C13 C 0.44790(18) 0.71745(18) 0.9856(2) 0.0391(9) Uani 1 1 d . . .
H13 H 0.4200 0.7228 1.0126 0.047 Uiso 1 1 calc R . .
C14 C 0.51142(19) 0.74206(19) 1.0124(2) 0.0416(10) Uani 1 1 d . . .
H14 H 0.5268 0.7648 1.0569 0.050 Uiso 1 1 calc R . .
C15 C 0.55118(19) 0.73184(19) 0.9711(2) 0.0418(10) Uani 1 1 d . . .
H15 H 0.5941 0.7476 0.9876 0.050 Uiso 1 1 calc R . .
C16 C 0.52713(18) 0.69832(19) 0.9055(2) 0.0381(9) Uani 1 1 d . . .
H16 H 0.5547 0.6914 0.8786 0.046 Uiso 1 1 calc R . .
C17 C 0.46538(18) 0.76938(18) 0.7202(2) 0.0370(9) Uani 1 1 d . . .
H17 H 0.5042 0.7481 0.7252 0.044 Uiso 1 1 calc R . .
C18 C 0.4631(2) 0.83305(19) 0.7085(3) 0.0454(10) Uani 1 1 d . . .
H18 H 0.4999 0.8542 0.7064 0.055 Uiso 1 1 calc R . .
C19 C 0.4055(2) 0.8650(2) 0.6999(3) 0.0485(11) Uani 1 1 d . . .
H19 H 0.4026 0.9079 0.6915 0.058 Uiso 1 1 calc R . .
C20 C 0.3526(2) 0.8323(2) 0.7039(3) 0.0529(12) Uani 1 1 d . . .
H20 H 0.3131 0.8526 0.6979 0.063 Uiso 1 1 calc R . .
C21 C 0.35871(19) 0.76859(19) 0.7169(3) 0.0439(10) Uani 1 1 d . . .
H21 H 0.3227 0.7468 0.7202 0.053 Uiso 1 1 calc R . .
C22 C 0.41092(19) 0.63088(17) 0.5632(2) 0.0355(9) Uani 1 1 d . . .
H22 H 0.4557 0.6218 0.5867 0.043 Uiso 1 1 calc R . .
C23 C 0.3864(2) 0.64052(18) 0.4872(2) 0.0416(10) Uani 1 1 d . . .
H23 H 0.4143 0.6379 0.4599 0.050 Uiso 1 1 calc R . .
C24 C 0.3206(2) 0.65397(19) 0.4514(2) 0.0459(10) Uani 1 1 d . . .
H24 H 0.3032 0.6612 0.3999 0.055 Uiso 1 1 calc R . .
C25 C 0.2806(2) 0.65659(19) 0.4941(2) 0.0424(10) Uani 1 1 d . . .
H25 H 0.2356 0.6652 0.4716 0.051 Uiso 1 1 calc R . .
C26 C 0.30828(18) 0.64629(18) 0.5694(2) 0.0369(9) Uani 1 1 d . . .
H26 H 0.2811 0.6479 0.5976 0.044 Uiso 1 1 calc R . .
C27 C 0.44425(18) 0.48274(18) 0.6629(2) 0.0357(9) Uani 1 1 d . . .
H27 H 0.4837 0.5039 0.6706 0.043 Uiso 1 1 calc R . .
C28 C 0.4348(2) 0.42526(19) 0.6280(2) 0.0416(10) Uani 1 1 d . . .
H28 H 0.4674 0.4079 0.6129 0.050 Uiso 1 1 calc R . .
C29 C 0.3760(2) 0.39379(19) 0.6160(2) 0.0434(10) Uani 1 1 d . . .
H29 H 0.3680 0.3551 0.5921 0.052 Uiso 1 1 calc R . .
C30 C 0.3295(2) 0.42102(18) 0.6401(2) 0.0394(9) Uani 1 1 d . . .
H30 H 0.2898 0.4006 0.6332 0.047 Uiso 1 1 calc R . .
C31 C 0.34225(18) 0.47874(18) 0.6746(2) 0.0344(9) Uani 1 1 d . . .
H31 H 0.3105 0.4970 0.6903 0.041 Uiso 1 1 calc R . .
C32 C -0.13944(19) 0.4630(2) 0.7621(2) 0.0409(10) Uani 1 1 d . . .
H32 H -0.1729 0.4883 0.7663 0.049 Uiso 1 1 calc R . .
C33 C -0.1488(2) 0.3991(2) 0.7582(2) 0.0484(11) Uani 1 1 d . . .
H33 H -0.1881 0.3820 0.7591 0.058 Uiso 1 1 calc R . .
C34 C -0.0991(2) 0.3605(2) 0.7528(2) 0.0501(11) Uani 1 1 d . . .
H34 H -0.1044 0.3173 0.7497 0.060 Uiso 1 1 calc R . .
C35 C -0.0417(2) 0.38810(19) 0.7524(3) 0.0473(11) Uani 1 1 d . . .
H35 H -0.0071 0.3636 0.7497 0.057 Uiso 1 1 calc R . .
C36 C -0.03603(19) 0.45266(18) 0.7559(2) 0.0383(9) Uani 1 1 d . . .
H36 H 0.0028 0.4708 0.7552 0.046 Uiso 1 1 calc R . .
C37 C -0.07182(19) 0.58859(18) 0.9276(2) 0.0359(9) Uani 1 1 d . . .
H37 H -0.1174 0.5914 0.9024 0.043 Uiso 1 1 calc R . .
C38 C -0.0473(2) 0.58346(19) 1.0049(2) 0.0409(10) Uani 1 1 d . . .
H38 H -0.0761 0.5830 1.0311 0.049 Uiso 1 1 calc R . .
C39 C 0.0196(2) 0.57908(19) 1.0430(2) 0.0416(10) Uani 1 1 d . . .
H39 H 0.0367 0.5758 1.0951 0.050 Uiso 1 1 calc R . .
C40 C 0.06134(19) 0.57966(18) 1.0024(2) 0.0381(9) Uani 1 1 d . . .
H40 H 0.1070 0.5764 1.0267 0.046 Uiso 1 1 calc R . .
C41 C 0.03376(17) 0.58513(18) 0.9250(2) 0.0348(9) Uani 1 1 d . . .
H41 H 0.0618 0.5857 0.8979 0.042 Uiso 1 1 calc R . .
C42 C -0.10216(19) 0.75423(18) 0.8159(2) 0.0374(9) Uani 1 1 d . . .
H42 H -0.1458 0.7415 0.7915 0.045 Uiso 1 1 calc R . .
C43 C -0.09104(19) 0.81005(19) 0.8550(2) 0.0401(9) Uani 1 1 d . . .
H43 H -0.1261 0.8346 0.8562 0.048 Uiso 1 1 calc R . .
C44 C -0.0262(2) 0.82815(19) 0.8922(2) 0.0408(10) Uani 1 1 d . . .
H44 H -0.0169 0.8651 0.9199 0.049 Uiso 1 1 calc R . .
C45 C 0.02447(19) 0.79147(19) 0.8883(2) 0.0378(9) Uani 1 1 d . . .
H45 H 0.0683 0.8033 0.9131 0.045 Uiso 1 1 calc R . .
C46 C 0.00961(17) 0.73723(18) 0.8475(2) 0.0331(8) Uani 1 1 d . . .
H46 H 0.0442 0.7130 0.8445 0.040 Uiso 1 1 calc R . .
C47 C -0.06846(18) 0.71570(19) 0.6089(2) 0.0397(9) Uani 1 1 d . . .
H47 H -0.0239 0.7062 0.6337 0.048 Uiso 1 1 calc R . .
C48 C -0.0863(2) 0.7509(2) 0.5441(2) 0.0472(11) Uani 1 1 d . . .
H48 H -0.0545 0.7649 0.5254 0.057 Uiso 1 1 calc R . .
C49 C -0.1523(2) 0.7650(2) 0.5077(3) 0.0556(12) Uani 1 1 d . . .
H49 H -0.1657 0.7883 0.4635 0.067 Uiso 1 1 calc R . .
C50 C -0.1978(2) 0.7445(2) 0.5366(3) 0.0534(12) Uani 1 1 d . . .
H50 H -0.2425 0.7537 0.5127 0.064 Uiso 1 1 calc R . .
C51 C -0.17655(18) 0.7100(2) 0.6018(2) 0.0415(10) Uani 1 1 d . . .
H51 H -0.2077 0.6969 0.6218 0.050 Uiso 1 1 calc R . .
C52 C -0.0750(2) 0.5391(2) 0.5806(2) 0.0518(12) Uani 1 1 d . . .
H52 H -0.0309 0.5508 0.6034 0.062 Uiso 1 1 calc R . .
C53 C -0.0933(2) 0.5059(3) 0.5148(3) 0.0631(15) Uani 1 1 d . . .
H53 H -0.0623 0.4960 0.4931 0.076 Uiso 1 1 calc R . .
C54 C -0.1583(2) 0.4875(2) 0.4812(2) 0.0492(11) Uani 1 1 d . . .
H54 H -0.1720 0.4645 0.4368 0.059 Uiso 1 1 calc R . .
C55 C -0.20241(19) 0.5038(2) 0.5147(2) 0.0416(10) Uani 1 1 d . . .
H55 H -0.2467 0.4921 0.4933 0.050 Uiso 1 1 calc R . .
C56 C -0.18047(18) 0.53754(19) 0.5800(2) 0.0369(9) Uani 1 1 d . . .
H56 H -0.2110 0.5485 0.6018 0.044 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'
Li Li -0.0003 0.0001 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 U1 O2 178.16(11) . . ?
O1 U1 N5 89.02(10) . . ?
O2 U1 N5 92.06(10) . . ?
O1 U1 N3 91.33(10) . . ?
O2 U1 N3 88.67(10) . . ?
N5 U1 N3 143.93(10) . . ?
O1 U1 N1 90.71(10) . . ?
O2 U1 N1 88.25(10) . . ?
N5 U1 N1 70.48(9) . . ?
N3 U1 N1 145.55(10) . . ?
O1 U1 N2 88.02(11) . . ?
O2 U1 N2 90.24(10) . . ?
N5 U1 N2 144.28(9) . . ?
N3 U1 N2 71.74(10) . . ?
N1 U1 N2 73.97(9) . . ?
O1 U1 N4 91.99(11) . . ?
O2 U1 N4 89.76(10) . . ?
N5 U1 N4 71.53(9) . . ?
N3 U1 N4 72.42(10) . . ?
N1 U1 N4 141.85(9) . . ?
N2 U1 N4 144.15(9) . . ?
O4 U2 O3 178.82(12) . . ?
O4 U2 N8 88.79(10) . . ?
O3 U2 N8 92.02(10) . . ?
O4 U2 N10 92.98(10) . . ?
O3 U2 N10 86.86(10) . . ?
N8 U2 N10 144.86(9) . . ?
O4 U2 N9 87.32(10) . . ?
O3 U2 N9 93.72(10) . . ?
N8 U2 N9 74.29(9) . . ?
N10 U2 N9 70.74(10) . . ?
O4 U2 N7 91.66(10) . . ?
O3 U2 N7 87.77(10) . . ?
N8 U2 N7 72.07(9) . . ?
N10 U2 N7 142.83(10) . . ?
N9 U2 N7 146.36(9) . . ?
O4 U2 N6 88.91(10) . . ?
O3 U2 N6 89.94(10) . . ?
N8 U2 N6 145.50(9) . . ?
N10 U2 N6 69.65(9) . . ?
N9 U2 N6 139.93(9) . . ?
N7 U2 N6 73.60(9) . . ?
O5 Li1 O11 109.2(4) . . ?
O5 Li1 O1 102.8(3) . . ?
O11 Li1 O1 105.5(3) . . ?
O5 Li1 O8 111.5(3) . . ?
O11 Li1 O8 119.6(4) . . ?
O1 Li1 O8 106.7(3) . . ?
O2 Li2 O17 107.4(3) . . ?
O2 Li2 O20 107.2(3) . . ?
O17 Li2 O20 114.7(3) . . ?
O2 Li2 O14 104.9(3) . . ?
O17 Li2 O14 106.2(3) . . ?
O20 Li2 O14 115.7(3) . . ?
O3 Li3 O21 107.6(3) . . ?
O3 Li3 O15 107.8(3) . . ?
O21 Li3 O15 105.8(3) . . ?
O3 Li3 O18 107.2(3) . . ?
O21 Li3 O18 116.4(3) . . ?
O15 Li3 O18 111.7(3) . . ?
O4 Li4 O9 105.1(3) . 1_455 ?
O4 Li4 O12 110.4(3) . 1_455 ?
O9 Li4 O12 106.4(3) 1_455 1_455 ?
O4 Li4 O6 104.3(3) . 1_455 ?
O9 Li4 O6 114.9(4) 1_455 1_455 ?
O12 Li4 O6 115.3(4) 1_455 1_455 ?
O7 S1 O6 116.4(2) . . ?
O7 S1 O5 114.7(2) . . ?
O6 S1 O5 113.59(18) . . ?
O7 S1 C1 104.7(2) . . ?
O6 S1 C1 102.91(18) . . ?
O5 S1 C1 102.0(2) . . ?
O10 S2 O8 115.35(19) . . ?
O10 S2 O9 115.53(18) . . ?
O8 S2 O9 113.80(17) . . ?
O10 S2 C2 104.5(2) . . ?
O8 S2 C2 102.4(2) . . ?
O9 S2 C2 102.85(19) . . ?
O13 S3 O11 115.16(18) . . ?
O13 S3 O12 115.41(17) . . ?
O11 S3 O12 113.34(17) . . ?
O13 S3 C3 104.89(19) . . ?
O11 S3 C3 103.09(18) . . ?
O12 S3 C3 102.83(18) . . ?
O16 S4 O14 115.63(17) . . ?
O16 S4 O15 115.35(18) . . ?
O14 S4 O15 113.05(16) . . ?
O16 S4 C4 104.83(19) . . ?
O14 S4 C4 102.85(17) . . ?
O15 S4 C4 102.96(18) . . ?
O19 S5 O17 115.32(16) . . ?
O19 S5 O18 115.61(16) . . ?
O17 S5 O18 113.32(16) . . ?
O19 S5 C5 104.98(18) . . ?
O17 S5 C5 102.94(17) . . ?
O18 S5 C5 102.44(16) . . ?
O22 S6 O20 115.65(16) . . ?
O22 S6 O21 115.12(15) . . ?
O20 S6 O21 113.50(15) . . ?
O22 S6 C6 105.24(17) . . ?
O20 S6 C6 102.89(16) . . ?
O21 S6 C6 102.19(18) . . ?
U1 O1 Li1 178.2(3) . . ?
U1 O2 Li2 176.2(2) . . ?
U2 O3 Li3 173.0(3) . . ?
U2 O4 Li4 175.4(3) . . ?
S1 O5 Li1 133.8(3) . . ?
S1 O6 Li4 143.3(3) . 1_655 ?
S2 O8 Li1 134.3(3) . . ?
S2 O9 Li4 141.5(3) . 1_655 ?
S3 O11 Li1 143.3(3) . . ?
S3 O12 Li4 131.8(3) . 1_655 ?
S4 O14 Li2 131.8(2) . . ?
S4 O15 Li3 123.8(3) . . ?
S5 O17 Li2 133.5(2) . . ?
S5 O18 Li3 127.5(2) . . ?
S6 O20 Li2 127.9(2) . . ?
S6 O21 Li3 134.1(3) . . ?
C11 N1 C7 117.8(3) . . ?
C11 N1 U1 121.7(2) . . ?
C7 N1 U1 119.7(2) . . ?
C16 N2 C12 117.5(3) . . ?
C16 N2 U1 121.3(2) . . ?
C12 N2 U1 121.1(2) . . ?
C21 N3 C17 117.3(3) . . ?
C21 N3 U1 120.4(2) . . ?
C17 N3 U1 122.3(2) . . ?
C22 N4 C26 117.4(3) . . ?
C22 N4 U1 122.4(2) . . ?
C26 N4 U1 120.2(2) . . ?
C27 N5 C31 118.1(3) . . ?
C27 N5 U1 121.2(2) . . ?
C31 N5 U1 120.7(2) . . ?
C32 N6 C36 117.5(3) . . ?
C32 N6 U2 120.7(3) . . ?
C36 N6 U2 121.1(2) . . ?
C41 N7 C37 117.7(3) . . ?
C41 N7 U2 121.1(2) . . ?
C37 N7 U2 121.0(2) . . ?
C42 N8 C46 116.7(3) . . ?
C42 N8 U2 121.2(2) . . ?
C46 N8 U2 122.0(2) . . ?
C51 N9 C47 117.1(3) . . ?
C51 N9 U2 121.1(2) . . ?
C47 N9 U2 120.8(2) . . ?
C56 N10 C52 116.5(3) . . ?
C56 N10 U2 121.0(2) . . ?
C52 N10 U2 122.3(3) . . ?
F2 C1 F3 106.1(3) . . ?
F2 C1 F1 108.4(4) . . ?
F3 C1 F1 107.9(3) . . ?
F2 C1 S1 111.8(3) . . ?
F3 C1 S1 111.8(3) . . ?
F1 C1 S1 110.6(3) . . ?
F4 C2 F5 107.2(4) . . ?
F4 C2 F6 109.0(4) . . ?
F5 C2 F6 107.8(4) . . ?
F4 C2 S2 110.4(3) . . ?
F5 C2 S2 111.3(3) . . ?
F6 C2 S2 111.0(3) . . ?
F9 C3 F7 107.3(3) . . ?
F9 C3 F8 107.7(3) . . ?
F7 C3 F8 108.5(3) . . ?
F9 C3 S3 112.0(3) . . ?
F7 C3 S3 110.5(3) . . ?
F8 C3 S3 110.7(3) . . ?
F11 C4 F12 107.6(3) . . ?
F11 C4 F10 107.9(3) . . ?
F12 C4 F10 108.3(3) . . ?
F11 C4 S4 110.3(3) . . ?
F12 C4 S4 111.5(3) . . ?
F10 C4 S4 111.1(3) . . ?
F15 C5 F13 107.5(3) . . ?
F15 C5 F14 107.7(3) . . ?
F13 C5 F14 107.6(3) . . ?
F15 C5 S5 111.1(3) . . ?
F13 C5 S5 111.4(3) . . ?
F14 C5 S5 111.4(3) . . ?
F16 C6 F17 107.9(3) . . ?
F16 C6 F18 107.4(3) . . ?
F17 C6 F18 107.4(3) . . ?
F16 C6 S6 111.5(3) . . ?
F17 C6 S6 111.4(3) . . ?
F18 C6 S6 111.0(3) . . ?
N1 C7 C8 122.2(3) . . ?
N1 C7 H7 118.9 . . ?
C8 C7 H7 118.9 . . ?
C9 C8 C7 119.8(4) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C8 C9 C10 117.9(4) . . ?
C8 C9 H9 121.1 . . ?
C10 C9 H9 121.1 . . ?
C11 C10 C9 119.6(4) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
N1 C11 C10 122.7(3) . . ?
N1 C11 H11 118.6 . . ?
C10 C11 H11 118.6 . . ?
N2 C12 C13 122.7(3) . . ?
N2 C12 H12 118.7 . . ?
C13 C12 H12 118.7 . . ?
C12 C13 C14 119.3(4) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 H13 120.3 . . ?
C15 C14 C13 118.1(4) . . ?
C15 C14 H14 121.0 . . ?
C13 C14 H14 121.0 . . ?
C16 C15 C14 119.6(4) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
N2 C16 C15 122.8(4) . . ?
N2 C16 H16 118.6 . . ?
C15 C16 H16 118.6 . . ?
N3 C17 C18 122.8(4) . . ?
N3 C17 H17 118.6 . . ?
C18 C17 H17 118.6 . . ?
C17 C18 C19 119.1(4) . . ?
C17 C18 H18 120.5 . . ?
C19 C18 H18 120.5 . . ?
C20 C19 C18 118.7(4) . . ?
C20 C19 H19 120.7 . . ?
C18 C19 H19 120.7 . . ?
C19 C20 C21 119.1(4) . . ?
C19 C20 H20 120.4 . . ?
C21 C20 H20 120.4 . . ?
N3 C21 C20 123.0(4) . . ?
N3 C21 H21 118.5 . . ?
C20 C21 H21 118.5 . . ?
N4 C22 C23 122.6(4) . . ?
N4 C22 H22 118.7 . . ?
C23 C22 H22 118.7 . . ?
C22 C23 C24 119.7(4) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C23 C24 C25 118.3(4) . . ?
C23 C24 H24 120.8 . . ?
C25 C24 H24 120.8 . . ?
C26 C25 C24 118.8(4) . . ?
C26 C25 H25 120.6 . . ?
C24 C25 H25 120.6 . . ?
N4 C26 C25 123.2(4) . . ?
N4 C26 H26 118.4 . . ?
C25 C26 H26 118.4 . . ?
N5 C27 C28 123.1(4) . . ?
N5 C27 H27 118.5 . . ?
C28 C27 H27 118.5 . . ?
C27 C28 C29 118.7(4) . . ?
C27 C28 H28 120.6 . . ?
C29 C28 H28 120.6 . . ?
C30 C29 C28 118.6(4) . . ?
C30 C29 H29 120.7 . . ?
C28 C29 H29 120.7 . . ?
C29 C30 C31 119.6(4) . . ?
C29 C30 H30 120.2 . . ?
C31 C30 H30 120.2 . . ?
N5 C31 C30 122.0(4) . . ?
N5 C31 H31 119.0 . . ?
C30 C31 H31 119.0 . . ?
N6 C32 C33 123.0(4) . . ?
N6 C32 H32 118.5 . . ?
C33 C32 H32 118.5 . . ?
C32 C33 C34 119.2(4) . . ?
C32 C33 H33 120.4 . . ?
C34 C33 H33 120.4 . . ?
C35 C34 C33 118.1(4) . . ?
C35 C34 H34 120.9 . . ?
C33 C34 H34 120.9 . . ?
C34 C35 C36 119.4(4) . . ?
C34 C35 H35 120.3 . . ?
C36 C35 H35 120.3 . . ?
N6 C36 C35 122.7(4) . . ?
N6 C36 H36 118.6 . . ?
C35 C36 H36 118.6 . . ?
N7 C37 C38 122.1(4) . . ?
N7 C37 H37 118.9 . . ?
C38 C37 H37 118.9 . . ?
C39 C38 C37 119.9(4) . . ?
C39 C38 H38 120.1 . . ?
C37 C38 H38 120.1 . . ?
C38 C39 C40 118.7(4) . . ?
C38 C39 H39 120.6 . . ?
C40 C39 H39 120.6 . . ?
C41 C40 C39 118.6(4) . . ?
C41 C40 H40 120.7 . . ?
C39 C40 H40 120.7 . . ?
N7 C41 C40 122.9(3) . . ?
N7 C41 H41 118.6 . . ?
C40 C41 H41 118.6 . . ?
N8 C42 C43 123.7(4) . . ?
N8 C42 H42 118.1 . . ?
C43 C42 H42 118.1 . . ?
C44 C43 C42 117.8(4) . . ?
C44 C43 H43 121.1 . . ?
C42 C43 H43 121.1 . . ?
C45 C44 C43 119.8(4) . . ?
C45 C44 H44 120.1 . . ?
C43 C44 H44 120.1 . . ?
C46 C45 C44 119.1(4) . . ?
C46 C45 H45 120.4 . . ?
C44 C45 H45 120.4 . . ?
N8 C46 C45 122.8(4) . . ?
N8 C46 H46 118.6 . . ?
C45 C46 H46 118.6 . . ?
N9 C47 C48 122.9(4) . . ?
N9 C47 H47 118.5 . . ?
C48 C47 H47 118.5 . . ?
C49 C48 C47 118.3(4) . . ?
C49 C48 H48 120.8 . . ?
C47 C48 H48 120.8 . . ?
C50 C49 C48 119.7(4) . . ?
C50 C49 H49 120.1 . . ?
C48 C49 H49 120.1 . . ?
C49 C50 C51 118.9(4) . . ?
C49 C50 H50 120.6 . . ?
C51 C50 H50 120.6 . . ?
N9 C51 C50 123.0(4) . . ?
N9 C51 H51 118.5 . . ?
C50 C51 H51 118.5 . . ?
N10 C52 C53 123.4(4) . . ?
N10 C52 H52 118.3 . . ?
C53 C52 H52 118.3 . . ?
C52 C53 C54 118.9(4) . . ?
C52 C53 H53 120.6 . . ?
C54 C53 H53 120.6 . . ?
C55 C54 C53 118.4(4) . . ?
C55 C54 H54 120.8 . . ?
C53 C54 H54 120.8 . . ?
C56 C55 C54 119.2(4) . . ?
C56 C55 H55 120.4 . . ?
C54 C55 H55 120.4 . . ?
N10 C56 C55 123.6(4) . . ?
N10 C56 H56 118.2 . . ?
C55 C56 H56 118.2 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 O1 1.839(3) . ?
U1 O2 1.840(2) . ?
U1 N5 2.576(3) . ?
U1 N3 2.584(3) . ?
U1 N1 2.587(3) . ?
U1 N2 2.595(3) . ?
U1 N4 2.600(3) . ?
U1 Li2 3.719(6) . ?
U1 Li1 3.743(7) . ?
U2 O4 1.837(2) . ?
U2 O3 1.838(2) . ?
U2 N8 2.578(3) . ?
U2 N10 2.587(3) . ?
U2 N9 2.591(3) . ?
U2 N7 2.598(3) . ?
U2 N6 2.603(3) . ?
U2 Li4 3.705(6) . ?
U2 Li3 3.707(6) . ?
Li1 O5 1.894(7) . ?
Li1 O11 1.904(7) . ?
Li1 O1 1.904(7) . ?
Li1 O8 1.947(7) . ?
Li1 Li4 3.445(10) 1_655 ?
Li2 O2 1.881(6) . ?
Li2 O17 1.945(7) . ?
Li2 O20 1.946(7) . ?
Li2 O14 1.954(7) . ?
Li2 Li3 3.366(10) . ?
Li3 O3 1.875(7) . ?
Li3 O21 1.913(7) . ?
Li3 O15 1.939(7) . ?
Li3 O18 1.958(7) . ?
Li4 O4 1.871(7) . ?
Li4 O9 1.906(7) 1_455 ?
Li4 O12 1.928(7) 1_455 ?
Li4 O6 1.932(7) 1_455 ?
Li4 Li1 3.444(10) 1_455 ?
S1 O7 1.414(3) . ?
S1 O6 1.440(3) . ?
S1 O5 1.453(3) . ?
S1 C1 1.796(4) . ?
S2 O10 1.411(3) . ?
S2 O8 1.448(3) . ?
S2 O9 1.449(3) . ?
S2 C2 1.804(5) . ?
S3 O13 1.422(3) . ?
S3 O11 1.449(3) . ?
S3 O12 1.452(3) . ?
S3 C3 1.810(4) . ?
S4 O16 1.416(3) . ?
S4 O14 1.448(2) . ?
S4 O15 1.448(3) . ?
S4 C4 1.822(4) . ?
S5 O19 1.431(3) . ?
S5 O17 1.452(3) . ?
S5 O18 1.454(2) . ?
S5 C5 1.820(4) . ?
S6 O22 1.430(3) . ?
S6 O20 1.447(2) . ?
S6 O21 1.449(3) . ?
S6 C6 1.822(4) . ?
O6 Li4 1.932(7) 1_655 ?
O9 Li4 1.906(7) 1_655 ?
O12 Li4 1.928(7) 1_655 ?
N1 C11 1.343(4) . ?
N1 C7 1.348(4) . ?
N2 C16 1.343(4) . ?
N2 C12 1.347(4) . ?
N3 C21 1.338(5) . ?
N3 C17 1.341(4) . ?
N4 C22 1.339(4) . ?
N4 C26 1.343(4) . ?
N5 C27 1.334(4) . ?
N5 C31 1.348(4) . ?
N6 C32 1.340(4) . ?
N6 C36 1.345(5) . ?
N7 C41 1.346(4) . ?
N7 C37 1.348(4) . ?
N8 C42 1.346(4) . ?
N8 C46 1.358(4) . ?
N9 C51 1.346(4) . ?
N9 C47 1.348(4) . ?
N10 C56 1.336(4) . ?
N10 C52 1.343(5) . ?
F1 C1 1.339(5) . ?
F2 C1 1.327(4) . ?
F3 C1 1.331(4) . ?
F4 C2 1.322(5) . ?
F5 C2 1.330(5) . ?
F6 C2 1.334(6) . ?
F7 C3 1.330(4) . ?
F8 C3 1.346(5) . ?
F9 C3 1.329(5) . ?
F10 C4 1.333(5) . ?
F11 C4 1.328(4) . ?
F12 C4 1.331(5) . ?
F13 C5 1.333(4) . ?
F14 C5 1.335(4) . ?
F15 C5 1.329(4) . ?
F16 C6 1.327(5) . ?
F17 C6 1.329(4) . ?
F18 C6 1.335(5) . ?
C7 C8 1.386(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.379(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.390(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.375(5) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 C13 1.374(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.386(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.378(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.370(5) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C18 1.378(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.379(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.366(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.382(6) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C23 1.368(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.370(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.388(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.361(5) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.377(5) . ?
C27 H27 0.9300 . ?
C28 C29 1.385(5) . ?
C28 H28 0.9300 . ?
C29 C30 1.377(5) . ?
C29 H29 0.9300 . ?
C30 C31 1.378(5) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 C33 1.379(6) . ?
C32 H32 0.9300 . ?
C33 C34 1.389(6) . ?
C33 H33 0.9300 . ?
C34 C35 1.378(6) . ?
C34 H34 0.9300 . ?
C35 C36 1.385(5) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 C38 1.380(5) . ?
C37 H37 0.9300 . ?
C38 C39 1.369(5) . ?
C38 H38 0.9300 . ?
C39 C40 1.387(5) . ?
C39 H39 0.9300 . ?
C40 C41 1.381(5) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
C42 C43 1.381(5) . ?
C42 H42 0.9300 . ?
C43 C44 1.380(5) . ?
C43 H43 0.9300 . ?
C44 C45 1.373(5) . ?
C44 H44 0.9300 . ?
C45 C46 1.369(5) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C47 C48 1.379(5) . ?
C47 H47 0.9300 . ?
C48 C49 1.378(5) . ?
C48 H48 0.9300 . ?
C49 C50 1.365(6) . ?
C49 H49 0.9300 . ?
C50 C51 1.374(6) . ?
C50 H50 0.9300 . ?
C51 H51 0.9300 . ?
C52 C53 1.371(6) . ?
C52 H52 0.9300 . ?
C53 C54 1.377(6) . ?
C53 H53 0.9300 . ?
C54 C55 1.373(5) . ?
C54 H54 0.9300 . ?
C55 C56 1.366(5) . ?
C55 H55 0.9300 . ?
C56 H56 0.9300 . ?
