#------------------------------------------------------------------------------
#$Date: 2016-03-21 10:36:45 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178659 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/70/4077093.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_4077093
loop_
_publ_author_name
'Kiplinger, Jaqueline L.'
'John, Kevin D.'
'Morris, David E.'
'Scott, Brian L.'
'Burns, Carol J.'
_publ_section_title
;
 [(C5Me5)2U(Me)(OTf)]2:  A New Reagent for Uranium Metallocene
 Chemistry. Preparation of the First Actinide Hydrazonato Complexes
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              4306
_journal_paper_doi               10.1021/om0205804
_journal_volume                  21
_journal_year                    2002
_chemical_formula_sum            'C48 H75.33 F6 O6 S2 U2'
_chemical_formula_weight         1402.60
_chemical_name_systematic
;
  ?
;
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.133(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            6
_cell_length_a                   27.1938(13)
_cell_length_b                   12.3954(6)
_cell_length_c                   24.2842(11)
_cell_measurement_temperature    203(2)
_cell_volume                     7901.8(6)
_computing_cell_refinement       'Bruker SAINT 4.05'
_computing_data_collection       'Bruker SMART 4.210"'
_computing_data_reduction        'Bruker SAINT 4.05'
_computing_molecular_graphics    'SHELXTL/NT 5.10'
_computing_publication_material  'SHELXTL/NT 5.10'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker P4/CCD'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0585
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            14258
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         0.78
_diffrn_standards_decay_%        '< 2'
_exptl_absorpt_coefficient_mu    6.285
_exptl_absorpt_correction_T_max  0.4329
_exptl_absorpt_correction_T_min  0.3139
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.769
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             4088
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.726
_refine_diff_density_min         -1.040
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.183
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     865
_refine_ls_number_reflns         14258
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.183
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0445
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0330P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0844
_refine_ls_wR_factor_ref         0.0907
_reflns_number_gt                10914
_reflns_number_total             14258
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om0205804.cif
_cod_data_source_block           ccd387
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4077093
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
U1 U 0.202929(10) 0.03588(2) 0.055373(11) 0.02709(8) Uani 1 1 d .
U2 U 0.119734(10) 0.44840(2) -0.105421(12) 0.02984(8) Uani 1 1 d .
U3 U 0.500920(10) 0.66557(2) 0.105615(11) 0.02711(8) Uani 1 1 d .
S1 S 0.21975(7) 0.33844(15) 0.02172(8) 0.0333(4) Uani 1 1 d .
S2 S 0.13203(8) 0.13497(16) -0.09160(9) 0.0375(5) Uani 1 1 d .
S3 S 0.51680(8) 0.38302(14) 0.05652(8) 0.0324(4) Uani 1 1 d .
O1 O 0.21751(18) 0.2357(4) 0.04923(19) 0.0354(12) Uani 1 1 d .
O2 O 0.1698(2) 0.3717(4) -0.0126(2) 0.0428(14) Uani 1 1 d .
O3 O 0.2606(2) 0.3512(4) -0.0047(2) 0.0493(15) Uani 1 1 d .
O4 O 0.11416(18) 0.2435(4) -0.1062(2) 0.0376(13) Uani 1 1 d .
O5 O 0.1416(2) 0.1150(4) -0.0311(2) 0.0506(16) Uani 1 1 d .
O6 O 0.1700(2) 0.0973(4) -0.1166(3) 0.0591(17) Uani 1 1 d .
O7 O 0.50074(18) 0.3377(3) -0.0004(2) 0.0317(11) Uani 1 1 d .
O8 O 0.4876(2) 0.4775(4) 0.0635(2) 0.0436(14) Uani 1 1 d .
O9 O 0.5701(2) 0.3924(5) 0.0797(2) 0.0552(16) Uani 1 1 d .
F1 F 0.2743(2) 0.3968(4) 0.1218(2) 0.0679(16) Uani 1 1 d .
F2 F 0.2470(2) 0.5274(4) 0.0662(2) 0.0726(17) Uani 1 1 d .
F3 F 0.1970(2) 0.4436(5) 0.1049(2) 0.0766(17) Uani 1 1 d .
F4 F 0.0881(2) -0.0489(4) -0.1246(3) 0.094(2) Uani 1 1 d .
F5 F 0.0406(2) 0.0614(6) -0.0986(3) 0.111(3) Uani 1 1 d .
F6 F 0.0573(2) 0.0815(5) -0.1773(2) 0.089(2) Uani 1 1 d .
F7 F 0.5151(2) 0.2982(4) 0.1545(2) 0.0753(18) Uani 1 1 d .
F8 F 0.5122(3) 0.1832(4) 0.0881(2) 0.085(2) Uani 1 1 d .
F9 F 0.4468(2) 0.2765(5) 0.0886(3) 0.092(2) Uani 1 1 d .
C1 C 0.1894(3) -0.0190(6) 0.1604(3) 0.0388(19) Uani 1 1 d .
C2 C 0.1887(3) 0.0952(6) 0.1567(3) 0.0372(19) Uani 1 1 d .
C3 C 0.1419(3) 0.1264(6) 0.1165(3) 0.0381(19) Uani 1 1 d .
C4 C 0.1150(3) 0.0311(7) 0.0935(3) 0.041(2) Uani 1 1 d .
C5 C 0.1444(3) -0.0569(6) 0.1208(3) 0.042(2) Uani 1 1 d .
C6 C 0.2223(3) -0.0841(7) 0.2069(3) 0.048(2) Uani 1 1 d .
H6A H 0.2503 -0.0408 0.2275 0.071 Uiso 1 1 calc R
H6B H 0.2350 -0.1455 0.1909 0.071 Uiso 1 1 calc R
H6C H 0.2028 -0.1080 0.2323 0.071 Uiso 1 1 calc R
C7 C 0.2262(3) 0.1718(7) 0.1934(3) 0.050(2) Uani 1 1 d .
H7A H 0.2168 0.2447 0.1820 0.075 Uiso 1 1 calc R
H7B H 0.2597 0.1573 0.1892 0.075 Uiso 1 1 calc R
H7C H 0.2261 0.1623 0.2326 0.075 Uiso 1 1 calc R
C8 C 0.1217(3) 0.2388(6) 0.1034(4) 0.050(2) Uani 1 1 d .
H8A H 0.1464 0.2898 0.1238 0.074 Uiso 1 1 calc R
H8B H 0.0907 0.2466 0.1149 0.074 Uiso 1 1 calc R
H8C H 0.1150 0.2519 0.0632 0.074 Uiso 1 1 calc R
C9 C 0.0626(3) 0.0275(8) 0.0530(4) 0.057(3) Uani 1 1 d .
H9A H 0.0517 0.0995 0.0411 0.085 Uiso 1 1 calc R
H9B H 0.0392 -0.0042 0.0719 0.085 Uiso 1 1 calc R
H9C H 0.0634 -0.0150 0.0202 0.085 Uiso 1 1 calc R
C10 C 0.1270(4) -0.1746(7) 0.1176(4) 0.069(3) Uani 1 1 d .
H10A H 0.1541 -0.2186 0.1397 0.104 Uiso 1 1 calc R
H10B H 0.1184 -0.1982 0.0786 0.104 Uiso 1 1 calc R
H10C H 0.0978 -0.1808 0.1326 0.104 Uiso 1 1 calc R
C11 C 0.2709(3) -0.0804(6) 0.0120(3) 0.0358(19) Uani 1 1 d .
C12 C 0.2869(3) 0.0298(6) 0.0116(3) 0.0371(19) Uani 1 1 d .
C13 C 0.3057(3) 0.0641(6) 0.0689(3) 0.0342(18) Uani 1 1 d .
C14 C 0.3021(3) -0.0238(6) 0.1054(3) 0.0354(18) Uani 1 1 d .
C15 C 0.2802(3) -0.1127(6) 0.0703(4) 0.0377(19) Uani 1 1 d .
C16 C 0.2568(3) -0.1529(7) -0.0395(4) 0.057(3) Uani 1 1 d .
H16A H 0.2527 -0.1105 -0.0734 0.086 Uiso 1 1 calc R
H16B H 0.2254 -0.1893 -0.0405 0.086 Uiso 1 1 calc R
H16C H 0.2833 -0.2052 -0.0373 0.086 Uiso 1 1 calc R
C17 C 0.2901(3) 0.0934(7) -0.0402(3) 0.046(2) Uani 1 1 d .
H17A H 0.2747 0.0529 -0.0740 0.068 Uiso 1 1 calc R
H17B H 0.3252 0.1071 -0.0387 0.068 Uiso 1 1 calc R
H17C H 0.2725 0.1607 -0.0410 0.068 Uiso 1 1 calc R
C18 C 0.3329(3) 0.1689(6) 0.0898(4) 0.044(2) Uani 1 1 d .
H18A H 0.3306 0.2164 0.0580 0.066 Uiso 1 1 calc R
H18B H 0.3680 0.1543 0.1080 0.066 Uiso 1 1 calc R
H18C H 0.3172 0.2023 0.1166 0.066 Uiso 1 1 calc R
C19 C 0.3276(3) -0.0261(7) 0.1682(3) 0.048(2) Uani 1 1 d .
H19A H 0.3198 -0.0928 0.1842 0.073 Uiso 1 1 calc R
H19B H 0.3154 0.0331 0.1866 0.073 Uiso 1 1 calc R
H19C H 0.3638 -0.0198 0.1741 0.073 Uiso 1 1 calc R
C20 C 0.2746(3) -0.2261(6) 0.0895(4) 0.056(2) Uani 1 1 d .
H20A H 0.2827 -0.2283 0.1304 0.084 Uiso 1 1 calc R
H20B H 0.2974 -0.2725 0.0763 0.084 Uiso 1 1 calc R
H20C H 0.2402 -0.2499 0.0740 0.084 Uiso 1 1 calc R
C21 C 0.0551(3) 0.4997(6) -0.0391(3) 0.0342(18) Uani 1 1 d .
C22 C 0.0359(3) 0.4030(7) -0.0682(4) 0.045(2) Uani 1 1 d .
C23 C 0.0172(3) 0.4273(6) -0.1274(4) 0.042(2) Uani 1 1 d .
C24 C 0.0233(3) 0.5400(6) -0.1350(3) 0.041(2) Uani 1 1 d .
C25 C 0.0466(3) 0.5828(6) -0.0804(4) 0.041(2) Uani 1 1 d .
C26 C 0.0741(3) 0.5095(7) 0.0236(3) 0.048(2) Uani 1 1 d .
H26A H 0.0761 0.4391 0.0406 0.072 Uiso 1 1 calc R
H26B H 0.0512 0.5538 0.0379 0.072 Uiso 1 1 calc R
H26C H 0.1073 0.5418 0.0330 0.072 Uiso 1 1 calc R
C27 C 0.0307(3) 0.2979(7) -0.0406(4) 0.057(2) Uani 1 1 d .
H27A H 0.0463 0.3030 -0.0003 0.086 Uiso 1 1 calc R
H27B H 0.0472 0.2424 -0.0567 0.086 Uiso 1 1 calc R
H27C H -0.0048 0.2808 -0.0468 0.086 Uiso 1 1 calc R
C28 C -0.0097(3) 0.3488(7) -0.1735(4) 0.064(3) Uani 1 1 d .
H28A H -0.0181 0.3846 -0.2098 0.096 Uiso 1 1 calc R
H28B H -0.0403 0.3233 -0.1652 0.096 Uiso 1 1 calc R
H28C H 0.0123 0.2888 -0.1746 0.096 Uiso 1 1 calc R
C29 C -0.0015(3) 0.6076(8) -0.1855(4) 0.064(3) Uani 1 1 d .
H29A H -0.0151 0.5617 -0.2178 0.096 Uiso 1 1 calc R
H29B H 0.0232 0.6556 -0.1940 0.096 Uiso 1 1 calc R
H29C H -0.0286 0.6489 -0.1772 0.096 Uiso 1 1 calc R
C30 C 0.0539(3) 0.7019(6) -0.0677(4) 0.056(2) Uani 1 1 d .
H30A H 0.0708 0.7118 -0.0280 0.084 Uiso 1 1 calc R
H30B H 0.0213 0.7369 -0.0763 0.084 Uiso 1 1 calc R
H30C H 0.0743 0.7325 -0.0906 0.084 Uiso 1 1 calc R
C31 C 0.1400(3) 0.3853(6) -0.2056(3) 0.0365(19) Uani 1 1 d .
C32 C 0.1149(3) 0.4854(7) -0.2189(3) 0.0377(19) Uani 1 1 d .
C33 C 0.1471(3) 0.5667(6) -0.1881(3) 0.040(2) Uani 1 1 d .
C34 C 0.1935(3) 0.5158(6) -0.1574(3) 0.0375(19) Uani 1 1 d .
C35 C 0.1884(3) 0.4034(6) -0.1674(3) 0.0335(18) Uani 1 1 d .
C36 C 0.1203(3) 0.2798(7) -0.2339(3) 0.052(2) Uani 1 1 d .
H36A H 0.1436 0.2230 -0.2178 0.079 Uiso 1 1 calc R
H36B H 0.1173 0.2848 -0.2741 0.079 Uiso 1 1 calc R
H36C H 0.0876 0.2646 -0.2277 0.079 Uiso 1 1 calc R
C37 C 0.0688(3) 0.5041(8) -0.2675(3) 0.061(3) Uani 1 1 d .
H37A H 0.0536 0.4360 -0.2811 0.092 Uiso 1 1 calc R
H37B H 0.0787 0.5408 -0.2977 0.092 Uiso 1 1 calc R
H37C H 0.0447 0.5474 -0.2547 0.092 Uiso 1 1 calc R
C38 C 0.1390(4) 0.6868(6) -0.1935(4) 0.062(3) Uani 1 1 d .
H38A H 0.1669 0.7230 -0.1676 0.093 Uiso 1 1 calc R
H38B H 0.1078 0.7052 -0.1844 0.093 Uiso 1 1 calc R
H38C H 0.1373 0.7088 -0.2318 0.093 Uiso 1 1 calc R
C39 C 0.2426(3) 0.5707(7) -0.1262(4) 0.055(2) Uani 1 1 d .
H39A H 0.2371 0.6471 -0.1251 0.082 Uiso 1 1 calc R
H39B H 0.2684 0.5565 -0.1457 0.082 Uiso 1 1 calc R
H39C H 0.2534 0.5433 -0.0880 0.082 Uiso 1 1 calc R
C40 C 0.2295(3) 0.3201(7) -0.1468(3) 0.046(2) Uani 1 1 d .
H40A H 0.2161 0.2497 -0.1588 0.069 Uiso 1 1 calc R
H40B H 0.2408 0.3223 -0.1059 0.069 Uiso 1 1 calc R
H40C H 0.2576 0.3352 -0.1626 0.069 Uiso 1 1 calc R
C41 C 0.1567(3) -0.1124(6) 0.0024(3) 0.045(2) Uani 1 1 d .
H41A H 0.1684 -0.1788 0.0217 0.067 Uiso 1 1 calc R
H41B H 0.1621 -0.1139 -0.0351 0.067 Uiso 1 1 calc R
H41C H 0.1210 -0.1039 -0.0006 0.067 Uiso 1 1 calc R
C42 C 0.1648(3) 0.5965(6) -0.0508(3) 0.041(2) Uani 1 1 d .
H42A H 0.1568 0.6619 -0.0724 0.062 Uiso 1 1 calc R
H42B H 0.2008 0.5833 -0.0422 0.062 Uiso 1 1 calc R
H42C H 0.1547 0.6034 -0.0159 0.062 Uiso 1 1 calc R
C43 C 0.2357(3) 0.4325(7) 0.0822(4) 0.045(2) Uani 1 1 d .
C44 C 0.0760(4) 0.0521(7) -0.1245(4) 0.051(2) Uani 1 1 d .
C45 C 0.4068(3) 0.6558(6) 0.1268(3) 0.0383(19) Uani 1 1 d .
C46 C 0.3963(3) 0.6616(6) 0.0667(3) 0.0319(17) Uani 1 1 d .
C47 C 0.4109(3) 0.7654(6) 0.0538(3) 0.0299(17) Uani 1 1 d .
C48 C 0.4303(3) 0.8244(6) 0.1039(3) 0.0340(18) Uani 1 1 d .
C49 C 0.4287(3) 0.7559(6) 0.1507(3) 0.0367(19) Uani 1 1 d .
C50 C 0.3883(3) 0.5682(7) 0.1601(4) 0.056(2) Uani 1 1 d .
H50A H 0.4005 0.5824 0.2002 0.084 Uiso 1 1 calc R
H50B H 0.4008 0.4995 0.1515 0.084 Uiso 1 1 calc R
H50C H 0.3517 0.5672 0.1496 0.084 Uiso 1 1 calc R
C51 C 0.3689(3) 0.5783(6) 0.0270(3) 0.047(2) Uani 1 1 d .
H51A H 0.3666 0.6001 -0.0115 0.070 Uiso 1 1 calc R
H51B H 0.3352 0.5695 0.0319 0.070 Uiso 1 1 calc R
H51C H 0.3869 0.5111 0.0347 0.070 Uiso 1 1 calc R
C52 C 0.4008(3) 0.8144(6) -0.0046(3) 0.047(2) Uani 1 1 d .
H52A H 0.3875 0.7602 -0.0329 0.071 Uiso 1 1 calc R
H52B H 0.4320 0.8426 -0.0104 0.071 Uiso 1 1 calc R
H52C H 0.3764 0.8716 -0.0081 0.071 Uiso 1 1 calc R
C53 C 0.4381(3) 0.9448(6) 0.1047(4) 0.047(2) Uani 1 1 d .
H53A H 0.4517 0.9685 0.1433 0.071 Uiso 1 1 calc R
H53B H 0.4060 0.9799 0.0888 0.071 Uiso 1 1 calc R
H53C H 0.4614 0.9627 0.0825 0.071 Uiso 1 1 calc R
C54 C 0.4416(3) 0.7873(7) 0.2131(3) 0.054(2) Uani 1 1 d .
H54A H 0.4378 0.7256 0.2356 0.081 Uiso 1 1 calc R
H54B H 0.4190 0.8435 0.2185 0.081 Uiso 1 1 calc R
H54C H 0.4761 0.8126 0.2248 0.081 Uiso 1 1 calc R
C55 C 0.5979(3) 0.7123(6) 0.0998(3) 0.0367(19) Uani 1 1 d .
C56 C 0.5733(3) 0.8129(6) 0.1003(3) 0.0348(18) Uani 1 1 d .
C57 C 0.5675(3) 0.8294(6) 0.1559(3) 0.043(2) Uani 1 1 d .
C58 C 0.5864(3) 0.7376(7) 0.1891(3) 0.043(2) Uani 1 1 d .
C59 C 0.6052(3) 0.6648(6) 0.1540(3) 0.0365(19) Uani 1 1 d .
C60 C 0.6170(3) 0.6657(7) 0.0510(3) 0.048(2) Uani 1 1 d .
H60A H 0.6076 0.7129 0.0186 0.072 Uiso 1 1 calc R
H60B H 0.6020 0.5960 0.0408 0.072 Uiso 1 1 calc R
H60C H 0.6534 0.6589 0.0629 0.072 Uiso 1 1 calc R
C61 C 0.5618(3) 0.8948(6) 0.0516(3) 0.050(2) Uani 1 1 d .
H61A H 0.5695 0.8637 0.0186 0.076 Uiso 1 1 calc R
H61B H 0.5823 0.9580 0.0631 0.076 Uiso 1 1 calc R
H61C H 0.5264 0.9141 0.0426 0.076 Uiso 1 1 calc R
C62 C 0.5553(3) 0.9347(6) 0.1813(4) 0.056(3) Uani 1 1 d .
H62A H 0.5424 0.9857 0.1513 0.085 Uiso 1 1 calc R
H62B H 0.5857 0.9629 0.2068 0.085 Uiso 1 1 calc R
H62C H 0.5302 0.9221 0.2019 0.085 Uiso 1 1 calc R
C63 C 0.5946(4) 0.7276(8) 0.2522(3) 0.065(3) Uani 1 1 d .
H63A H 0.6084 0.6577 0.2645 0.097 Uiso 1 1 calc R
H63B H 0.5626 0.7362 0.2616 0.097 Uiso 1 1 calc R
H63C H 0.6179 0.7824 0.2711 0.097 Uiso 1 1 calc R
C64 C 0.6350(3) 0.5645(7) 0.1730(4) 0.057(3) Uani 1 1 d .
H64A H 0.6344 0.5479 0.2114 0.085 Uiso 1 1 calc R
H64B H 0.6696 0.5751 0.1714 0.085 Uiso 1 1 calc R
H64C H 0.6202 0.5059 0.1483 0.085 Uiso 1 1 calc R
C65 C 0.4960(4) 0.2799(7) 0.0996(4) 0.055(2) Uani 1 1 d .
C66 C 0.5103(3) 0.5481(6) 0.1884(3) 0.042(2) Uani 1 1 d .
H66A H 0.5172 0.5911 0.2224 0.063 Uiso 1 1 calc R
H66B H 0.5379 0.4988 0.1904 0.063 Uiso 1 1 calc R
H66C H 0.4793 0.5082 0.1849 0.063 Uiso 1 1 calc R
C67 C 0.6597(9) 0.214(2) 0.1871(11) 0.221(12) Uani 1 1 d .
H67A H 0.6462 0.2337 0.1478 0.332 Uiso 1 1 calc R
H67B H 0.6799 0.2725 0.2071 0.332 Uiso 1 1 calc R
H67C H 0.6322 0.1992 0.2040 0.332 Uiso 1 1 calc R
C68 C 0.6832(14) 0.143(3) 0.190(2) 0.45(4) Uani 1 1 d .
H68A H 0.7139 0.1808 0.1874 0.535 Uiso 1 1 calc R
H68B H 0.6686 0.1189 0.1509 0.535 Uiso 1 1 calc R
C69 C 0.7064(10) 0.048(2) 0.2096(13) 0.254(14) Uani 1 1 d .
H69A H 0.6927 0.0183 0.2394 0.305 Uiso 1 1 calc R
H69B H 0.7028 -0.0041 0.1791 0.305 Uiso 1 1 calc R
C70 C 0.7611(14) 0.0824(19) 0.2327(16) 0.30(2) Uani 1 1 d .
H70A H 0.7718 0.1255 0.2045 0.364 Uiso 1 1 calc R
H70B H 0.7646 0.1260 0.2667 0.364 Uiso 1 1 calc R
C71 C 0.7890(12) -0.0007(17) 0.2446(9) 0.215(14) Uani 1 1 d .
H71A H 0.7885 -0.0386 0.2095 0.258 Uiso 1 1 calc R
H71B H 0.7747 -0.0484 0.2681 0.258 Uiso 1 1 calc R
C72 C 0.8483(7) 0.0263(14) 0.2784(9) 0.173(8) Uani 1 1 d .
H72A H 0.8680 -0.0389 0.2832 0.260 Uiso 1 1 calc R
H72B H 0.8495 0.0566 0.3151 0.260 Uiso 1 1 calc R
H72C H 0.8622 0.0770 0.2566 0.260 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'
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
C41 U1 O5 73.2(2) . .
C41 U1 O1 142.1(2) . .
O5 U1 O1 69.36(15) . .
C41 U1 C2 121.2(3) . .
O5 U1 C2 115.8(2) . .
O1 U1 C2 81.3(2) . .
C41 U1 C3 107.3(3) . .
O5 U1 C3 86.0(2) . .
O1 U1 C3 75.9(2) . .
C2 U1 C3 30.7(2) . .
C41 U1 C15 80.4(2) . .
O5 U1 C15 133.6(2) . .
O1 U1 C15 122.74(19) . .
C2 U1 C15 110.5(2) . .
C3 U1 C15 138.9(2) . .
C41 U1 C13 122.4(2) . .
O5 U1 C13 118.8(2) . .
O1 U1 C13 73.22(18) . .
C2 U1 C13 103.9(2) . .
C3 U1 C13 128.6(2) . .
C15 U1 C13 49.5(2) . .
C41 U1 C14 110.3(2) . .
O5 U1 C14 146.4(2) . .
O1 U1 C14 98.01(19) . .
C2 U1 C14 91.6(2) . .
C3 U1 C14 122.2(2) . .
C15 U1 C14 30.0(2) . .
C13 U1 C14 30.0(2) . .
C41 U1 C1 97.4(3) . .
O5 U1 C1 130.5(2) . .
O1 U1 C1 111.0(2) . .
C2 U1 C1 30.1(2) . .
C3 U1 C1 49.7(2) . .
C15 U1 C1 89.7(2) . .
C13 U1 C1 107.3(2) . .
C14 U1 C1 82.9(2) . .
C41 U1 C11 72.9(2) . .
O5 U1 C11 104.4(2) . .
O1 U1 C11 111.06(19) . .
C2 U1 C11 139.6(2) . .
C3 U1 C11 168.9(2) . .
C15 U1 C11 30.1(2) . .
C13 U1 C11 49.5(2) . .
C14 U1 C11 49.6(2) . .
C1 U1 C11 119.3(2) . .
C41 U1 C12 98.2(2) . .
O5 U1 C12 97.1(2) . .
O1 U1 C12 81.11(19) . .
C2 U1 C12 133.7(2) . .
C3 U1 C12 154.0(2) . .
C15 U1 C12 49.5(2) . .
C13 U1 C12 29.8(2) . .
C14 U1 C12 49.4(2) . .
C1 U1 C12 132.4(2) . .
C11 U1 C12 30.1(2) . .
C41 U1 C5 72.0(3) . .
O5 U1 C5 106.6(2) . .
O1 U1 C5 124.3(2) . .
C2 U1 C5 49.4(2) . .
C3 U1 C5 48.7(2) . .
C15 U1 C5 100.4(2) . .
C13 U1 C5 134.5(2) . .
C14 U1 C5 106.1(2) . .
C1 U1 C5 29.8(2) . .
C11 U1 C5 122.9(2) . .
C12 U1 C5 149.9(2) . .
C42 U2 O2 73.3(2) . .
C42 U2 O4 141.9(2) . .
O2 U2 O4 69.15(15) . .
C42 U2 C23 122.1(3) . .
O2 U2 C23 115.6(2) . .
O4 U2 C23 81.2(2) . .
C42 U2 C22 108.9(3) . .
O2 U2 C22 85.9(2) . .
O4 U2 C22 75.1(2) . .
C23 U2 C22 30.4(2) . .
C42 U2 C33 78.4(3) . .
O2 U2 C33 132.6(2) . .
O4 U2 C33 123.7(2) . .
C23 U2 C33 111.7(2) . .
C22 U2 C33 139.9(2) . .
C42 U2 C31 121.0(2) . .
O2 U2 C31 120.2(2) . .
O4 U2 C31 74.60(19) . .
C23 U2 C31 103.4(2) . .
C22 U2 C31 127.9(3) . .
C33 U2 C31 49.2(2) . .
C42 U2 C35 97.9(2) . .
O2 U2 C35 97.4(2) . .
O4 U2 C35 80.84(19) . .
C23 U2 C35 133.2(2) . .
C22 U2 C35 152.7(3) . .
C33 U2 C35 49.7(2) . .
C31 U2 C35 29.9(2) . .
C42 U2 C21 79.1(2) . .
O2 U2 C21 80.9(2) . .
O4 U2 C21 100.9(2) . .
C23 U2 C21 49.9(2) . .
C22 U2 C21 30.1(2) . .
C33 U2 C21 130.0(2) . .
C31 U2 C21 153.1(2) . .
C35 U2 C21 176.8(2) . .
C42 U2 C34 72.3(2) . .
O2 U2 C34 103.8(2) . .
O4 U2 C34 110.3(2) . .
C23 U2 C34 140.4(2) . .
C22 U2 C34 170.1(2) . .
C33 U2 C34 30.2(2) . .
C31 U2 C34 49.0(2) . .
C35 U2 C34 29.8(2) . .
C21 U2 C34 148.1(2) . .
C42 U2 C32 108.0(3) . .
O2 U2 C32 146.7(2) . .
O4 U2 C32 99.8(2) . .
C23 U2 C32 92.4(2) . .
C22 U2 C32 122.7(2) . .
C33 U2 C32 29.8(2) . .
C31 U2 C32 29.7(2) . .
C35 U2 C32 49.3(2) . .
C21 U2 C32 132.4(2) . .
C34 U2 C32 49.1(2) . .
C42 U2 C24 98.1(2) . .
O2 U2 C24 130.2(2) . .
O4 U2 C24 110.8(2) . .
C23 U2 C24 30.1(2) . .
C22 U2 C24 49.7(2) . .
C33 U2 C24 90.6(2) . .
C31 U2 C24 106.4(2) . .
C35 U2 C24 132.3(2) . .
C21 U2 C24 49.6(2) . .
C34 U2 C24 120.5(2) . .
C32 U2 C24 83.0(2) . .
C66 U3 O8 75.9(2) . .
C66 U3 O7 142.0(2) . 3_665
O8 U3 O7 67.48(15) . 3_665
C66 U3 C56 121.3(2) . .
O8 U3 C56 129.0(2) . .
O7 U3 C56 77.61(19) 3_665 .
C66 U3 C49 81.1(2) . .
O8 U3 C49 119.9(2) . .
O7 U3 C49 125.75(19) 3_665 .
C56 U3 C49 110.5(2) . .
C66 U3 C55 105.9(3) . .
O8 U3 C55 102.2(2) . .
O7 U3 C55 73.54(19) 3_665 .
C56 U3 C55 30.1(2) . .
C49 U3 C55 137.6(2) . .
C66 U3 C47 122.5(2) . .
O8 U3 C47 102.3(2) . .
O7 U3 C47 76.46(18) 3_665 .
C56 U3 C47 104.3(2) . .
C49 U3 C47 49.3(2) . .
C55 U3 C47 129.6(2) . .
C66 U3 C48 111.3(2) . .
O8 U3 C48 128.9(2) . .
O7 U3 C48 99.61(19) 3_665 .
C56 U3 C48 91.7(2) . .
C49 U3 C48 30.3(2) . .
C55 U3 C48 121.8(2) . .
C47 U3 C48 29.6(2) . .
C66 U3 C45 73.8(2) . .
O8 U3 C45 89.6(2) . .
O7 U3 C45 114.5(2) 3_665 .
C56 U3 C45 139.7(2) . .
C49 U3 C45 30.4(2) . .
C55 U3 C45 167.8(2) . .
C47 U3 C45 48.7(2) . .
C48 U3 C45 49.5(2) . .
C66 U3 C46 98.5(2) . .
O8 U3 C46 79.58(19) . .
O7 U3 C46 84.80(18) 3_665 .
C56 U3 C46 133.9(2) . .
C49 U3 C46 50.0(2) . .
C55 U3 C46 155.3(2) . .
C47 U3 C46 29.7(2) . .
C48 U3 C46 49.5(2) . .
C45 U3 C46 29.8(2) . .
C66 U3 C59 76.9(3) . .
O8 U3 C59 101.0(2) . .
O7 U3 C59 100.03(19) 3_665 .
C56 U3 C59 49.3(2) . .
C49 U3 C59 126.5(2) . .
C55 U3 C59 29.6(2) . .
C47 U3 C59 152.8(2) . .
C48 U3 C59 130.1(2) . .
C45 U3 C59 145.3(2) . .
C46 U3 C59 175.0(2) . .
C66 U3 C57 99.1(3) . .
O8 U3 C57 149.0(2) . .
O7 U3 C57 106.9(2) 3_665 .
C56 U3 C57 29.8(2) . .
C49 U3 C57 88.7(2) . .
C55 U3 C57 49.0(2) . .
C47 U3 C57 105.9(2) . .
C48 U3 C57 81.7(2) . .
C45 U3 C57 118.8(2) . .
C46 U3 C57 131.2(2) . .
C59 U3 C57 48.7(2) . .
O3 S1 O1 115.8(3) . .
O3 S1 O2 115.5(3) . .
O1 S1 O2 111.6(3) . .
O3 S1 C43 103.9(4) . .
O1 S1 C43 102.6(3) . .
O2 S1 C43 105.5(3) . .
O6 S2 O4 116.2(3) . .
O6 S2 O5 115.1(4) . .
O4 S2 O5 111.7(3) . .
O6 S2 C44 104.2(4) . .
O4 S2 C44 103.1(4) . .
O5 S2 C44 104.7(4) . .
O9 S3 O7 115.6(3) . .
O9 S3 O8 115.0(3) . .
O7 S3 O8 112.8(3) . .
O9 S3 C65 105.5(4) . .
O7 S3 C65 102.3(3) . .
O8 S3 C65 103.7(4) . .
S1 O1 U1 156.8(3) . .
S1 O2 U2 146.3(3) . .
S2 O4 U2 156.0(3) . .
S2 O5 U1 145.1(4) . .
S3 O7 U3 152.4(3) . 3_665
S3 O8 U3 140.0(3) . .
C2 C1 C5 106.9(7) . .
C2 C1 C6 126.0(8) . .
C5 C1 C6 125.2(7) . .
C2 C1 U1 72.4(4) . .
C5 C1 U1 75.8(4) . .
C6 C1 U1 129.7(5) . .
C1 C2 C3 107.8(7) . .
C1 C2 C7 126.6(7) . .
C3 C2 C7 125.1(7) . .
C1 C2 U1 77.5(4) . .
C3 C2 U1 76.5(4) . .
C7 C2 U1 118.5(5) . .
C4 C3 C2 108.4(7) . .
C4 C3 C8 124.3(7) . .
C2 C3 C8 127.1(7) . .
C4 C3 U1 76.7(4) . .
C2 C3 U1 72.8(4) . .
C8 C3 U1 120.4(5) . .
C5 C4 C3 106.6(7) . .
C5 C4 C9 127.4(8) . .
C3 C4 C9 125.6(8) . .
C5 C4 U1 75.1(4) . .
C3 C4 U1 73.4(4) . .
C9 C4 U1 122.2(5) . .
C4 C5 C1 110.1(7) . .
C4 C5 C10 125.8(8) . .
C1 C5 C10 123.2(8) . .
C4 C5 U1 75.5(4) . .
C1 C5 U1 74.4(4) . .
C10 C5 U1 125.6(6) . .
C15 C11 C12 107.4(6) . .
C15 C11 C16 126.5(7) . .
C12 C11 C16 125.0(8) . .
C15 C11 U1 74.4(4) . .
C12 C11 U1 75.0(4) . .
C16 C11 U1 125.3(5) . .
C13 C12 C11 108.1(7) . .
C13 C12 C17 125.3(7) . .
C11 C12 C17 126.1(7) . .
C13 C12 U1 74.7(4) . .
C11 C12 U1 74.9(4) . .
C17 C12 U1 122.8(5) . .
C12 C13 C14 108.4(7) . .
C12 C13 C18 127.2(7) . .
C14 C13 C18 123.7(7) . .
C12 C13 U1 75.5(4) . .
C14 C13 U1 75.2(4) . .
C18 C13 U1 122.7(5) . .
C15 C14 C13 107.7(7) . .
C15 C14 C19 127.1(7) . .
C13 C14 C19 123.9(7) . .
C15 C14 U1 74.7(4) . .
C13 C14 U1 74.8(4) . .
C19 C14 U1 126.4(5) . .
C14 C15 C11 108.3(6) . .
C14 C15 C20 126.8(8) . .
C11 C15 C20 124.4(7) . .
C14 C15 U1 75.3(4) . .
C11 C15 U1 75.5(4) . .
C20 C15 U1 122.3(5) . .
C25 C21 C22 107.0(7) . .
C25 C21 C26 128.2(8) . .
C22 C21 C26 124.4(7) . .
C25 C21 U2 76.4(4) . .
C22 C21 U2 73.8(4) . .
C26 C21 U2 121.1(5) . .
C21 C22 C23 108.1(7) . .
C21 C22 C27 125.5(8) . .
C23 C22 C27 126.0(8) . .
C21 C22 U2 76.1(4) . .
C23 C22 U2 74.4(4) . .
C27 C22 U2 121.2(5) . .
C24 C23 C22 108.4(7) . .
C24 C23 C28 125.6(8) . .
C22 C23 C28 125.7(8) . .
C24 C23 U2 77.4(4) . .
C22 C23 U2 75.1(4) . .
C28 C23 U2 118.6(6) . .
C25 C24 C23 106.5(7) . .
C25 C24 C29 123.7(8) . .
C23 C24 C29 127.9(8) . .
C25 C24 U2 75.4(4) . .
C23 C24 U2 72.5(4) . .
C29 C24 U2 129.5(6) . .
C21 C25 C24 110.0(7) . .
C21 C25 C30 125.4(8) . .
C24 C25 C30 124.1(7) . .
C21 C25 U2 74.0(4) . .
C24 C25 U2 75.0(4) . .
C30 C25 U2 124.5(5) . .
C35 C31 C32 108.8(7) . .
C35 C31 C36 126.4(7) . .
C32 C31 C36 124.4(7) . .
C35 C31 U2 75.0(4) . .
C32 C31 U2 75.8(4) . .
C36 C31 U2 121.4(5) . .
C33 C32 C31 108.0(7) . .
C33 C32 C37 125.6(8) . .
C31 C32 C37 124.8(8) . .
C33 C32 U2 74.3(4) . .
C31 C32 U2 74.5(4) . .
C37 C32 U2 128.6(5) . .
C32 C33 C34 107.5(7) . .
C32 C33 C38 127.1(8) . .
C34 C33 C38 124.7(7) . .
C32 C33 U2 75.9(4) . .
C34 C33 U2 75.8(4) . .
C38 C33 U2 122.0(5) . .
C35 C34 C33 108.1(7) . .
C35 C34 C39 124.2(7) . .
C33 C34 C39 127.2(7) . .
C35 C34 U2 74.3(4) . .
C33 C34 U2 74.1(4) . .
C39 C34 U2 123.9(5) . .
C31 C35 C34 107.5(7) . .
C31 C35 C40 126.2(7) . .
C34 C35 C40 125.9(7) . .
C31 C35 U2 75.1(4) . .
C34 C35 U2 75.9(4) . .
C40 C35 U2 120.6(5) . .
F2 C43 F1 108.6(7) . .
F2 C43 F3 107.9(7) . .
F1 C43 F3 107.8(8) . .
F2 C43 S1 111.1(6) . .
F1 C43 S1 110.6(6) . .
F3 C43 S1 110.7(6) . .
F5 C44 F4 108.1(8) . .
F5 C44 F6 108.0(9) . .
F4 C44 F6 107.6(8) . .
F5 C44 S2 112.3(7) . .
F4 C44 S2 111.0(7) . .
F6 C44 S2 109.7(6) . .
C46 C45 C49 109.0(6) . .
C46 C45 C50 125.5(7) . .
C49 C45 C50 124.4(7) . .
C46 C45 U3 75.6(4) . .
C49 C45 U3 74.2(4) . .
C50 C45 U3 126.0(5) . .
C47 C46 C45 106.5(6) . .
C47 C46 C51 128.1(7) . .
C45 C46 C51 124.8(7) . .
C47 C46 U3 74.5(4) . .
C45 C46 U3 74.7(4) . .
C51 C46 U3 122.5(5) . .
C48 C47 C46 110.4(6) . .
C48 C47 C52 123.0(7) . .
C46 C47 C52 126.1(7) . .
C48 C47 U3 75.4(4) . .
C46 C47 U3 75.8(4) . .
C52 C47 U3 122.6(5) . .
C47 C48 C49 107.4(6) . .
C47 C48 C53 123.3(7) . .
C49 C48 C53 127.7(7) . .
C47 C48 U3 75.0(4) . .
C49 C48 U3 74.2(4) . .
C53 C48 U3 128.0(5) . .
C45 C49 C48 106.7(6) . .
C45 C49 C54 126.2(7) . .
C48 C49 C54 126.7(7) . .
C45 C49 U3 75.5(4) . .
C48 C49 U3 75.5(4) . .
C54 C49 U3 120.3(5) . .
C59 C55 C56 108.2(7) . .
C59 C55 C60 125.1(7) . .
C56 C55 C60 126.6(7) . .
C59 C55 U3 76.5(4) . .
C56 C55 U3 73.9(4) . .
C60 C55 U3 119.2(5) . .
C55 C56 C57 107.8(7) . .
C55 C56 C61 125.5(7) . .
C57 C56 C61 126.2(7) . .
C55 C56 U3 76.0(4) . .
C57 C56 U3 77.8(4) . .
C61 C56 U3 118.7(5) . .
C58 C57 C56 108.2(7) . .
C58 C57 C62 123.2(7) . .
C56 C57 C62 127.1(8) . .
C58 C57 U3 76.1(4) . .
C56 C57 U3 72.4(4) . .
C62 C57 U3 128.4(5) . .
C57 C58 C59 107.7(7) . .
C57 C58 C63 125.9(7) . .
C59 C58 C63 125.4(7) . .
C57 C58 U3 74.6(4) . .
C59 C58 U3 74.0(4) . .
C63 C58 U3 126.0(6) . .
C55 C59 C58 108.0(7) . .
C55 C59 C64 124.7(7) . .
C58 C59 C64 126.6(7) . .
C55 C59 U3 73.9(4) . .
C58 C59 U3 76.4(4) . .
C64 C59 U3 123.2(5) . .
F9 C65 F7 109.2(9) . .
F9 C65 F8 108.0(8) . .
F7 C65 F8 107.6(7) . .
F9 C65 S3 111.1(6) . .
F7 C65 S3 111.0(6) . .
F8 C65 S3 109.8(7) . .
C67 C68 C69 160(5) . .
C70 C69 C68 102(3) . .
C71 C70 C69 109(3) . .
C70 C71 C72 114(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 C41 2.403(7) .
U1 O5 2.516(5) .
U1 O1 2.519(5) .
U1 C2 2.691(7) .
U1 C3 2.738(7) .
U1 C15 2.746(7) .
U1 C13 2.749(7) .
U1 C14 2.754(7) .
U1 C1 2.756(8) .
U1 C11 2.760(7) .
U1 C12 2.760(7) .
U1 C5 2.775(7) .
U2 C42 2.405(7) .
U2 O2 2.496(5) .
U2 O4 2.544(5) .
U2 C23 2.712(7) .
U2 C22 2.721(8) .
U2 C33 2.741(7) .
U2 C31 2.745(7) .
U2 C35 2.743(7) .
U2 C21 2.751(7) .
U2 C34 2.763(7) .
U2 C32 2.762(7) .
U2 C24 2.775(7) .
U3 C66 2.441(7) .
U3 O8 2.533(5) .
U3 O7 2.543(5) 3_665
U3 C56 2.713(7) .
U3 C49 2.726(7) .
U3 C55 2.739(7) .
U3 C47 2.738(6) .
U3 C48 2.743(7) .
U3 C45 2.743(7) .
U3 C46 2.754(7) .
U3 C59 2.771(7) .
U3 C57 2.782(8) .
S1 O3 1.429(6) .
S1 O1 1.447(5) .
S1 O2 1.456(5) .
S1 C43 1.836(9) .
S2 O6 1.409(6) .
S2 O4 1.443(5) .
S2 O5 1.444(5) .
S2 C44 1.839(9) .
S3 O9 1.416(6) .
S3 O7 1.450(5) .
S3 O8 1.449(5) .
S3 C65 1.833(9) .
O7 U3 2.543(5) 3_665
F1 C43 1.304(9) .
F2 C43 1.301(9) .
F3 C43 1.316(9) .
F4 C44 1.295(10) .
F5 C44 1.284(11) .
F6 C44 1.302(9) .
F7 C65 1.318(9) .
F8 C65 1.333(10) .
F9 C65 1.294(10) .
C1 C2 1.417(10) .
C1 C5 1.425(11) .
C1 C6 1.483(10) .
C2 C3 1.439(10) .
C2 C7 1.505(10) .
C3 C4 1.425(11) .
C3 C8 1.502(10) .
C4 C5 1.410(11) .
C4 C9 1.506(11) .
C5 C10 1.529(11) .
C11 C15 1.429(11) .
C11 C12 1.433(10) .
C11 C16 1.507(10) .
C12 C13 1.417(10) .
C12 C17 1.507(10) .
C13 C14 1.425(10) .
C13 C18 1.515(9) .
C14 C15 1.426(10) .
C14 C19 1.502(10) .
C15 C20 1.499(10) .
C21 C25 1.413(10) .
C21 C22 1.420(11) .
C21 C26 1.480(10) .
C22 C23 1.426(11) .
C22 C27 1.489(10) .
C23 C24 1.424(10) .
C23 C28 1.520(11) .
C24 C25 1.416(11) .
C24 C29 1.493(10) .
C25 C30 1.510(11) .
C31 C35 1.416(10) .
C31 C32 1.412(10) .
C31 C36 1.509(10) .
C32 C33 1.414(11) .
C32 C37 1.497(10) .
C33 C34 1.433(11) .
C33 C38 1.506(10) .
C34 C35 1.415(10) .
C34 C39 1.514(10) .
C35 C40 1.508(10) .
C45 C46 1.413(10) .
C45 C49 1.433(10) .
C45 C50 1.516(10) .
C46 C47 1.406(10) .
C46 C51 1.476(10) .
C47 C48 1.399(10) .
C47 C52 1.501(10) .
C48 C49 1.429(10) .
C48 C53 1.507(10) .
C49 C54 1.514(10) .
C55 C59 1.408(10) .
C55 C56 1.417(10) .
C55 C60 1.526(10) .
C56 C57 1.416(10) .
C56 C61 1.526(10) .
C57 C58 1.412(11) .
C57 C62 1.516(10) .
C58 C59 1.423(10) .
C58 C63 1.496(10) .
C59 C64 1.490(10) .
C67 C68 1.08(3) .
C68 C69 1.36(3) .
C69 C70 1.51(4) .
C70 C71 1.27(3) .
C71 C72 1.64(3) .
