#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/37/4103799.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_4103799
loop_
_publ_author_name
'Thibault Cantat'
'Thérèse Arliguie'
'Anne Noël'
'Pierre Thuéry'
'Michel Ephritikhine'
'Pascal Le Floch'
'Nicolas Mézailles'
_publ_contact_author_address
;
      CEA/Saclay, SCM (CNRS URA 331)
      Bât. 125
      91191 Gif-sur-Yvette
      France
;
_publ_contact_author_email       ephri@drecam.cea.fr
_publ_contact_author_fax         '33 (0) 1 69 08 66 40'
_publ_contact_author_name        'M. Ephritikhine'
_publ_contact_author_phone       '33 (0) 1 69 08 64 36'
_publ_section_title
;
 The U=C Double Bond: Synthesis and Study of Uranium Nucleophilic Carbene
 Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              963
_journal_page_last               972
_journal_paper_doi               10.1021/ja807282s
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'C99.5 H112 B6 P6 S6 U3'
_chemical_formula_weight         2465.02
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                107.317(2)
_cell_angle_beta                 98.7420(10)
_cell_angle_gamma                95.6830(10)
_cell_formula_units_Z            2
_cell_length_a                   14.0685(3)
_cell_length_b                   15.4706(3)
_cell_length_c                   24.6002(4)
_cell_measurement_reflns_used    193777
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      2.93
_cell_volume                     4992.72(18)
_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 ten 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  0.0465
_diffrn_reflns_av_sigmaI/netI    0.0577
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            193777
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         2.93
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.120
_exptl_absorpt_correction_T_max  0.419
_exptl_absorpt_correction_T_min  0.311
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'translucent dark brown'
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2402
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.17
_refine_diff_density_max         2.095
_refine_diff_density_min         -1.219
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1165
_refine_ls_number_reflns         18920
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0328
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0366P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0760
_refine_ls_wR_factor_ref         0.0812
_reflns_number_gt                14366
_reflns_number_total             18920
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja807282s_si_001_2.cif
_cod_data_source_block           4.3.5toluene
_cod_original_formula_sum        'C99.50 H112 B6 P6 S6 U3'
_cod_database_code               4103799
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
U1 U 0.206375(11) 0.928765(11) 0.236405(6) 0.01914(5) Uani 1 1 d .
U2 U 0.416633(13) 0.752034(12) 0.269587(7) 0.02671(6) Uani 1 1 d .
U3 U -0.007351(12) 1.102795(12) 0.203444(7) 0.02314(5) Uani 1 1 d .
B1 B 0.4485(5) 0.7334(5) 0.3695(3) 0.0389(15) Uani 1 1 d .
H1B1 H 0.503(4) 0.706(3) 0.341(2) 0.047 Uiso 1 1 d .
H2B1 H 0.375(4) 0.691(3) 0.341(2) 0.047 Uiso 1 1 d .
H3B1 H 0.444(3) 0.798(4) 0.369(2) 0.047 Uiso 1 1 d .
H4B1 H 0.452(4) 0.728(3) 0.407(2) 0.047 Uiso 1 1 d .
B2 B 0.3798(5) 0.5876(5) 0.2052(3) 0.0357(14) Uani 1 1 d .
H1B2 H 0.432(3) 0.589(3) 0.247(2) 0.043 Uiso 1 1 d .
H2B2 H 0.314(4) 0.613(3) 0.2240(19) 0.043 Uiso 1 1 d .
H3B2 H 0.410(3) 0.629(3) 0.184(2) 0.043 Uiso 1 1 d .
H4B2 H 0.369(4) 0.527(4) 0.181(2) 0.043 Uiso 1 1 d .
B3 B 0.5919(4) 0.7818(4) 0.2591(3) 0.0387(15) Uani 1 1 d .
H1B3 H 0.580(3) 0.831(3) 0.307(2) 0.046 Uiso 1 1 d .
H2B3 H 0.531(3) 0.786(3) 0.2240(18) 0.046 Uiso 1 1 d .
H3B3 H 0.567(3) 0.704(3) 0.2668(18) 0.046 Uiso 1 1 d .
H4B3 H 0.663(3) 0.782(3) 0.2564(19) 0.046 Uiso 1 1 d .
B4 B -0.1233(4) 1.1457(4) 0.2722(2) 0.0318(13) Uani 1 1 d .
H1B4 H -0.047(3) 1.194(3) 0.2907(19) 0.038 Uiso 1 1 d .
H2B4 H -0.093(3) 1.071(3) 0.2636(17) 0.038 Uiso 1 1 d .
H3B4 H -0.151(3) 1.152(3) 0.2282(19) 0.038 Uiso 1 1 d .
H4B4 H -0.176(3) 1.158(3) 0.2934(18) 0.038 Uiso 1 1 d .
B5 B 0.0459(4) 1.2612(4) 0.1995(3) 0.0325(14) Uani 1 1 d .
H1B5 H -0.037(3) 1.243(3) 0.2009(17) 0.039 Uiso 1 1 d .
H2B5 H 0.058(3) 1.195(3) 0.1581(17) 0.039 Uiso 1 1 d .
H3B5 H 0.098(3) 1.250(3) 0.2384(19) 0.039 Uiso 1 1 d .
H4B5 H 0.068(3) 1.327(3) 0.1965(19) 0.039 Uiso 1 1 d .
B6 B -0.1232(4) 1.0381(4) 0.1072(2) 0.0301(13) Uani 1 1 d .
H1B6 H -0.144(3) 1.004(2) 0.1380(19) 0.036 Uiso 1 1 d .
H2B6 H -0.043(3) 1.022(2) 0.1086(18) 0.036 Uiso 1 1 d .
H3B6 H -0.113(3) 1.1213(19) 0.1352(15) 0.036 Uiso 1 1 d .
H4B6 H -0.170(3) 1.016(2) 0.0695(16) 0.036 Uiso 1 1 d .
S1A S 0.21892(8) 0.76488(8) 0.28009(5) 0.0243(3) Uani 1 1 d .
S2A S 0.14084(8) 1.11074(8) 0.29908(5) 0.0240(3) Uani 1 1 d .
P1A P 0.18270(9) 0.85290(8) 0.35201(5) 0.0244(3) Uani 1 1 d .
P2A P 0.12037(9) 1.04257(8) 0.35748(5) 0.0230(3) Uani 1 1 d .
C1A C 0.1629(3) 0.9447(3) 0.33101(18) 0.0234(10) Uani 1 1 d .
C2A C 0.0779(3) 0.7896(3) 0.36649(19) 0.0270(11) Uani 1 1 d .
C3A C 0.0549(4) 0.8185(3) 0.4216(2) 0.0329(12) Uani 1 1 d .
H3A H 0.0945 0.8671 0.4507 0.040 Uiso 1 1 calc R
C4A C -0.0272(4) 0.7746(4) 0.4328(2) 0.0373(13) Uani 1 1 d .
H4A H -0.0423 0.7934 0.4696 0.045 Uiso 1 1 calc R
C5A C -0.0854(4) 0.7041(4) 0.3901(2) 0.0412(13) Uani 1 1 d .
H5A H -0.1406 0.6752 0.3978 0.049 Uiso 1 1 calc R
C6A C -0.0637(4) 0.6749(4) 0.3354(2) 0.0433(14) Uani 1 1 d .
H6A H -0.1036 0.6262 0.3064 0.052 Uiso 1 1 calc R
C7A C 0.0174(4) 0.7183(3) 0.3238(2) 0.0345(12) Uani 1 1 d .
H7A H 0.0316 0.6991 0.2868 0.041 Uiso 1 1 calc R
C8A C 0.2718(3) 0.8743(3) 0.41870(19) 0.0275(11) Uani 1 1 d .
C9A C 0.3272(3) 0.9606(3) 0.44458(18) 0.0283(11) Uani 1 1 d .
H9A H 0.3256 1.0042 0.4255 0.034 Uiso 1 1 calc R
C10A C 0.3843(3) 0.9810(4) 0.4987(2) 0.0365(13) Uani 1 1 d .
H10A H 0.4199 1.0393 0.5166 0.044 Uiso 1 1 calc R
C11A C 0.3892(4) 0.9163(4) 0.5265(2) 0.0442(15) Uani 1 1 d .
H11A H 0.4289 0.9308 0.5628 0.053 Uiso 1 1 calc R
C12A C 0.3364(4) 0.8303(4) 0.5012(2) 0.0460(15) Uani 1 1 d .
H12A H 0.3399 0.7865 0.5201 0.055 Uiso 1 1 calc R
C13A C 0.2770(3) 0.8093(4) 0.4466(2) 0.0358(12) Uani 1 1 d .
H13A H 0.2410 0.7511 0.4289 0.043 Uiso 1 1 calc R
C14A C -0.0043(3) 1.0334(3) 0.36847(18) 0.0253(11) Uani 1 1 d .
C15A C -0.0657(3) 0.9507(3) 0.34470(18) 0.0268(11) Uani 1 1 d .
H15A H -0.0427 0.8997 0.3230 0.032 Uiso 1 1 calc R
C16A C -0.1612(4) 0.9428(4) 0.3527(2) 0.0340(12) Uani 1 1 d .
H16A H -0.2019 0.8867 0.3366 0.041 Uiso 1 1 calc R
C17A C -0.1958(4) 1.0190(4) 0.3849(2) 0.0359(13) Uani 1 1 d .
H17A H -0.2597 1.0140 0.3905 0.043 Uiso 1 1 calc R
C18A C -0.1352(4) 1.1025(4) 0.4085(2) 0.0368(13) Uani 1 1 d .
H18A H -0.1584 1.1534 0.4302 0.044 Uiso 1 1 calc R
C19A C -0.0412(4) 1.1100(3) 0.40001(19) 0.0302(11) Uani 1 1 d .
H19A H -0.0012 1.1665 0.4153 0.036 Uiso 1 1 calc R
C20A C 0.1882(3) 1.1178(3) 0.42752(18) 0.0256(11) Uani 1 1 d .
C21A C 0.1710(4) 1.0995(3) 0.4776(2) 0.0339(12) Uani 1 1 d .
H21A H 0.1199 1.0547 0.4752 0.041 Uiso 1 1 calc R
C22A C 0.2299(4) 1.1482(4) 0.5313(2) 0.0396(13) Uani 1 1 d .
H22A H 0.2174 1.1360 0.5646 0.047 Uiso 1 1 calc R
C23A C 0.3057(4) 1.2133(4) 0.5353(2) 0.0426(14) Uani 1 1 d .
H23A H 0.3453 1.2450 0.5710 0.051 Uiso 1 1 calc R
C24A C 0.3233(4) 1.2319(4) 0.4860(2) 0.0440(14) Uani 1 1 d .
H24A H 0.3749 1.2765 0.4888 0.053 Uiso 1 1 calc R
C25A C 0.2652(3) 1.1851(3) 0.43215(19) 0.0312(12) Uani 1 1 d .
H25A H 0.2777 1.1986 0.3993 0.037 Uiso 1 1 calc R
S1B S 0.32730(8) 0.79906(8) 0.16954(5) 0.0229(3) Uani 1 1 d .
S2B S -0.01453(8) 0.91934(7) 0.20849(4) 0.0218(2) Uani 1 1 d .
P1B P 0.19245(8) 0.73669(8) 0.12013(5) 0.0210(3) Uani 1 1 d .
P2B P -0.00287(8) 0.80895(8) 0.13951(5) 0.0201(3) Uani 1 1 d .
C1B C 0.1177(3) 0.8040(3) 0.15262(17) 0.0207(10) Uani 1 1 d .
C2B C 0.1964(3) 0.7373(3) 0.04653(18) 0.0222(10) Uani 1 1 d .
C3B C 0.1298(3) 0.6780(3) -0.00043(19) 0.0274(11) Uani 1 1 d .
H3B H 0.0873 0.6329 0.0053 0.033 Uiso 1 1 calc R
C4B C 0.1253(3) 0.6848(3) -0.05566(19) 0.0292(11) Uani 1 1 d .
H4B H 0.0812 0.6437 -0.0868 0.035 Uiso 1 1 calc R
C5B C 0.1855(4) 0.7517(3) -0.0641(2) 0.0312(12) Uani 1 1 d .
H5B H 0.1820 0.7565 -0.1012 0.037 Uiso 1 1 calc R
C6B C 0.2513(4) 0.8123(3) -0.0188(2) 0.0310(12) Uani 1 1 d .
H6B H 0.2918 0.8583 -0.0250 0.037 Uiso 1 1 calc R
C7B C 0.2577(3) 0.8053(3) 0.03647(19) 0.0286(11) Uani 1 1 d .
H7B H 0.3031 0.8461 0.0671 0.034 Uiso 1 1 calc R
C8B C 0.1695(3) 0.6155(3) 0.11352(18) 0.0225(10) Uani 1 1 d .
C9B C 0.1120(3) 0.5892(3) 0.14879(19) 0.0249(10) Uani 1 1 d .
H9B H 0.0854 0.6328 0.1746 0.030 Uiso 1 1 calc R
C10B C 0.0942(3) 0.4970(3) 0.1453(2) 0.0311(12) Uani 1 1 d .
H10B H 0.0575 0.4794 0.1697 0.037 Uiso 1 1 calc R
C11B C 0.1311(3) 0.4319(3) 0.1055(2) 0.0330(12) Uani 1 1 d .
H11B H 0.1172 0.3703 0.1021 0.040 Uiso 1 1 calc R
C12B C 0.1889(4) 0.4585(3) 0.0707(2) 0.0331(12) Uani 1 1 d .
H12B H 0.2147 0.4147 0.0445 0.040 Uiso 1 1 calc R
C13B C 0.2087(3) 0.5503(3) 0.07471(19) 0.0292(11) Uani 1 1 d .
H13B H 0.2481 0.5679 0.0515 0.035 Uiso 1 1 calc R
C14B C -0.0530(3) 0.8206(3) 0.07011(17) 0.0220(10) Uani 1 1 d .
C15B C 0.0088(3) 0.8564(3) 0.04043(18) 0.0248(10) Uani 1 1 d .
H15B H 0.0747 0.8743 0.0563 0.030 Uiso 1 1 calc R
C16B C -0.0284(4) 0.8653(3) -0.01325(19) 0.0284(11) Uani 1 1 d .
H16B H 0.0128 0.8894 -0.0330 0.034 Uiso 1 1 calc R
C17B C -0.1253(4) 0.8387(3) -0.0368(2) 0.0303(12) Uani 1 1 d .
H17B H -0.1492 0.8440 -0.0729 0.036 Uiso 1 1 calc R
C18B C -0.1881(4) 0.8041(3) -0.00759(19) 0.0307(12) Uani 1 1 d .
H18B H -0.2540 0.7869 -0.0237 0.037 Uiso 1 1 calc R
C19B C -0.1521(3) 0.7949(3) 0.04638(19) 0.0267(11) Uani 1 1 d .
H19B H -0.1939 0.7718 0.0663 0.032 Uiso 1 1 calc R
C20B C -0.0854(3) 0.7116(3) 0.14244(19) 0.0241(10) Uani 1 1 d .
C21B C -0.0997(3) 0.6308(3) 0.0964(2) 0.0306(11) Uani 1 1 d .
H21B H -0.0692 0.6283 0.0651 0.037 Uiso 1 1 calc R
C22B C -0.1586(3) 0.5537(3) 0.0965(2) 0.0351(12) Uani 1 1 d .
H22B H -0.1680 0.4997 0.0655 0.042 Uiso 1 1 calc R
C23B C -0.2032(4) 0.5581(4) 0.1432(2) 0.0456(15) Uani 1 1 d .
H23B H -0.2431 0.5066 0.1435 0.055 Uiso 1 1 calc R
C24B C -0.1897(4) 0.6378(4) 0.1895(2) 0.0461(15) Uani 1 1 d .
H24B H -0.2195 0.6394 0.2210 0.055 Uiso 1 1 calc R
C25B C -0.1318(4) 0.7154(3) 0.1893(2) 0.0353(12) Uani 1 1 d .
H25B H -0.1239 0.7696 0.2201 0.042 Uiso 1 1 calc R
S1C S 0.41271(8) 0.94559(8) 0.31158(5) 0.0245(3) Uani 1 1 d .
S2C S 0.15671(8) 1.03902(8) 0.15325(4) 0.0216(2) Uani 1 1 d .
P1C P 0.44742(8) 1.02907(8) 0.26345(5) 0.0220(3) Uani 1 1 d .
P2C P 0.29724(8) 1.10354(8) 0.19009(5) 0.0216(3) Uani 1 1 d .
C1C C 0.3384(3) 1.0384(3) 0.22931(17) 0.0211(10) Uani 1 1 d .
C2C C 0.5171(3) 1.1351(3) 0.31439(19) 0.0250(11) Uani 1 1 d .
C3C C 0.5873(3) 1.1870(3) 0.2974(2) 0.0315(12) Uani 1 1 d .
H3C H 0.6054 1.1625 0.2618 0.038 Uiso 1 1 calc R
C4C C 0.6301(4) 1.2731(3) 0.3324(2) 0.0390(13) Uani 1 1 d .
H4C H 0.6767 1.3069 0.3207 0.047 Uiso 1 1 calc R
C5C C 0.6028(4) 1.3091(3) 0.3853(2) 0.0410(13) Uani 1 1 d .
H5C H 0.6319 1.3673 0.4093 0.049 Uiso 1 1 calc R
C6C C 0.5338(4) 1.2607(3) 0.4033(2) 0.0316(12) Uani 1 1 d .
H6C H 0.5158 1.2862 0.4388 0.038 Uiso 1 1 calc R
C7C C 0.4913(3) 1.1736(3) 0.36810(19) 0.0294(11) Uani 1 1 d .
H7C H 0.4450 1.1403 0.3803 0.035 Uiso 1 1 calc R
C8C C 0.5324(3) 0.9841(3) 0.21752(18) 0.0236(10) Uani 1 1 d .
C9C C 0.5009(3) 0.9519(3) 0.15744(19) 0.0265(11) Uani 1 1 d .
H9C H 0.4368 0.9529 0.1415 0.032 Uiso 1 1 calc R
C10C C 0.5648(4) 0.9185(3) 0.1215(2) 0.0391(13) Uani 1 1 d .
H10C H 0.5439 0.8973 0.0814 0.047 Uiso 1 1 calc R
C11C C 0.6595(4) 0.9167(4) 0.1452(2) 0.0432(14) Uani 1 1 d .
H11C H 0.7025 0.8947 0.1211 0.052 Uiso 1 1 calc R
C12C C 0.6909(4) 0.9476(3) 0.2049(2) 0.0403(13) Uani 1 1 d .
H12C H 0.7547 0.9454 0.2207 0.048 Uiso 1 1 calc R
C13C C 0.6283(3) 0.9813(3) 0.2405(2) 0.0311(11) Uani 1 1 d .
H13C H 0.6499 1.0025 0.2805 0.037 Uiso 1 1 calc R
C14C C 0.3021(3) 1.2241(3) 0.22925(18) 0.0223(10) Uani 1 1 d .
C15C C 0.3259(3) 1.2551(3) 0.28859(19) 0.0282(11) Uani 1 1 d .
H15C H 0.3384 1.2138 0.3086 0.034 Uiso 1 1 calc R
C16C C 0.3317(4) 1.3471(3) 0.3194(2) 0.0361(12) Uani 1 1 d .
H16C H 0.3490 1.3673 0.3596 0.043 Uiso 1 1 calc R
C17C C 0.3117(4) 1.4082(3) 0.2902(2) 0.0392(13) Uani 1 1 d .
H17C H 0.3144 1.4697 0.3107 0.047 Uiso 1 1 calc R
C18C C 0.2876(4) 1.3785(3) 0.2303(2) 0.0371(13) Uani 1 1 d .
H18C H 0.2747 1.4201 0.2105 0.045 Uiso 1 1 calc R
C19C C 0.2828(3) 1.2865(3) 0.1998(2) 0.0295(11) Uani 1 1 d .
H19C H 0.2666 1.2663 0.1595 0.035 Uiso 1 1 calc R
C20C C 0.3615(3) 1.1095(3) 0.13195(18) 0.0236(10) Uani 1 1 d .
C21C C 0.4511(3) 1.1668(3) 0.1472(2) 0.0349(12) Uani 1 1 d .
H21C H 0.4735 1.2034 0.1855 0.042 Uiso 1 1 calc R
C22C C 0.5065(4) 1.1693(4) 0.1061(2) 0.0425(14) Uani 1 1 d .
H22C H 0.5674 1.2056 0.1169 0.051 Uiso 1 1 calc R
C23C C 0.4717(4) 1.1178(4) 0.0487(2) 0.0403(13) Uani 1 1 d .
H23C H 0.5087 1.1206 0.0208 0.048 Uiso 1 1 calc R
C24C C 0.3825(4) 1.0624(3) 0.0324(2) 0.0316(12) Uani 1 1 d .
H24C H 0.3597 1.0281 -0.0063 0.038 Uiso 1 1 calc R
C25C C 0.3267(3) 1.0576(3) 0.07354(19) 0.0257(11) Uani 1 1 d .
H25C H 0.2666 1.0201 0.0625 0.031 Uiso 1 1 calc R
C1 C 0.7542(6) 0.4313(5) 0.2634(3) 0.075(2) Uani 1 1 d .
C2 C 0.7607(6) 0.4830(4) 0.3232(3) 0.068(2) Uani 1 1 d .
H2 H 0.8185 0.4929 0.3497 0.082 Uiso 1 1 calc R
C3 C 0.6844(7) 0.5158(5) 0.3398(4) 0.095(3) Uani 1 1 d .
H3 H 0.6917 0.5544 0.3778 0.114 Uiso 1 1 calc R
C4 C 0.5929(6) 0.4970(6) 0.3048(4) 0.087(2) Uani 1 1 d .
H4 H 0.5398 0.5199 0.3191 0.104 Uiso 1 1 calc R
C5 C 0.5841(7) 0.4443(7) 0.2494(5) 0.110(3) Uani 1 1 d .
H5 H 0.5244 0.4304 0.2241 0.132 Uiso 1 1 calc R
C6 C 0.6691(6) 0.4093(5) 0.2295(3) 0.080(2) Uani 1 1 d .
H6 H 0.6625 0.3703 0.1917 0.096 Uiso 1 1 calc R
C7 C 0.8401(6) 0.3944(5) 0.2446(4) 0.104(3) Uani 1 1 d .
H7D H 0.8198 0.3379 0.2134 0.157 Uiso 1 1 calc R
H7E H 0.8800 0.3836 0.2765 0.157 Uiso 1 1 calc R
H7F H 0.8767 0.4377 0.2317 0.157 Uiso 1 1 calc R
C8 C 0.4556(5) 0.3536(4) -0.0446(3) 0.0551(16) Uani 1 1 d .
C9 C 0.4062(4) 0.4023(4) -0.0036(3) 0.0592(17) Uani 1 1 d .
H9 H 0.3463 0.4176 -0.0163 0.071 Uiso 1 1 calc R
C10 C 0.4421(5) 0.4284(5) 0.0541(3) 0.073(2) Uani 1 1 d .
H10 H 0.4055 0.4595 0.0799 0.088 Uiso 1 1 calc R
C11 C 0.5324(5) 0.4099(5) 0.0760(4) 0.075(2) Uani 1 1 d .
H11 H 0.5574 0.4290 0.1157 0.090 Uiso 1 1 calc R
C12 C 0.5827(5) 0.3620(5) 0.0363(4) 0.076(2) Uani 1 1 d .
H12 H 0.6431 0.3481 0.0492 0.091 Uiso 1 1 calc R
C13 C 0.5454(5) 0.3346(4) -0.0219(4) 0.0647(19) Uani 1 1 d .
H13 H 0.5813 0.3018 -0.0475 0.078 Uiso 1 1 calc R
C14 C 0.4193(5) 0.3285(5) -0.1050(3) 0.078(2) Uani 1 1 d .
H14A H 0.4561 0.2849 -0.1254 0.116 Uiso 1 1 calc R
H14B H 0.4251 0.3819 -0.1172 0.116 Uiso 1 1 calc R
H14C H 0.3521 0.3015 -0.1133 0.116 Uiso 1 1 calc R
C15 C 0.1177(4) 0.5409(4) 0.4772(3) 0.0605(18) Uani 1 1 d .
C16 C 0.1024(5) 0.5295(6) 0.4188(4) 0.093(3) Uani 1 1 d .
H16 H 0.0930 0.5788 0.4054 0.112 Uiso 1 1 calc R
C17 C 0.1010(6) 0.4392(7) 0.3786(4) 0.103(3) Uani 1 1 d .
H17 H 0.0895 0.4288 0.3388 0.123 Uiso 1 1 calc R
C18 C 0.1171(5) 0.3696(6) 0.4009(4) 0.082(2) Uani 1 1 d .
H18 H 0.1182 0.3115 0.3757 0.099 Uiso 1 1 calc R
C19 C 0.1315(5) 0.3830(5) 0.4587(4) 0.083(2) Uani 1 1 d .
H19 H 0.1421 0.3347 0.4729 0.099 Uiso 1 1 calc R
C20 C 0.1304(5) 0.4669(5) 0.4954(3) 0.073(2) Uani 1 1 d .
H20 H 0.1386 0.4748 0.5349 0.087 Uiso 1 1 calc R
C21 C 0.1220(6) 0.6350(5) 0.5215(4) 0.095(3) Uani 1 1 d .
H21D H 0.0928 0.6283 0.5531 0.143 Uiso 1 1 calc R
H21E H 0.0873 0.6726 0.5034 0.143 Uiso 1 1 calc R
H21F H 0.1886 0.6633 0.5359 0.143 Uiso 1 1 calc R
C22 C 0.4176(7) 0.5245(5) 0.4700(4) 0.091(3) Uani 1 1 d U
C23 C 0.5125(8) 0.5472(6) 0.4590(4) 0.102(3) Uani 1 1 d U
C24 C 0.4095(7) 0.4761(5) 0.5112(4) 0.088(3) Uani 1 1 d U
C25 C 0.3550(10) 0.5515(9) 0.4445(5) 0.054(3) Uani 0.50 1 d 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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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
C1B U1 C1A 118.76(14) .
C1B U1 C1C 122.26(14) .
C1A U1 C1C 118.98(14) .
C1B U1 S1B 63.70(10) .
C1A U1 S1B 130.09(11) .
C1C U1 S1B 79.44(11) .
C1B U1 S1A 78.29(9) .
C1A U1 S1A 63.45(11) .
C1C U1 S1A 129.01(10) .
S1B U1 S1A 69.38(3) .
C1B U1 S2B 62.99(10) .
C1A U1 S2B 78.25(11) .
C1C U1 S2B 130.82(10) .
S1B U1 S2B 126.69(3) .
S1A U1 S2B 100.15(3) .
C1B U1 S2C 81.25(9) .
C1A U1 S2C 129.36(11) .
C1C U1 S2C 62.88(10) .
S1B U1 S2C 100.54(3) .
S1A U1 S2C 159.52(3) .
S2B U1 S2C 71.00(3) .
C1B U1 S2A 128.58(10) .
C1A U1 S2A 62.80(11) .
C1C U1 S2A 79.80(11) .
S1B U1 S2A 159.21(3) .
S1A U1 S2A 126.25(3) .
S2B U1 S2A 68.07(3) .
S2C U1 S2A 68.67(3) .
C1B U1 S1C 129.67(10) .
C1A U1 S1C 79.74(11) .
C1C U1 S1C 62.01(10) .
S1B U1 S1C 69.14(3) .
S1A U1 S1C 69.45(3) .
S2B U1 S1C 157.99(3) .
S2C U1 S1C 124.89(3) .
S2A U1 S1C 101.73(3) .
B2 U2 B3 97.2(2) .
B2 U2 B1 101.4(2) .
B3 U2 B1 97.8(2) .
B2 U2 S1A 94.19(15) .
B3 U2 S1A 165.34(14) .
B1 U2 S1A 88.88(16) .
B2 U2 S1C 160.69(15) .
B3 U2 S1C 90.44(15) .
B1 U2 S1C 95.00(16) .
S1A U2 S1C 75.95(3) .
B2 U2 S1B 86.85(14) .
B3 U2 S1B 97.67(14) .
B1 U2 S1B 161.32(17) .
S1A U2 S1B 73.72(3) .
S1C U2 S1B 74.53(3) .
B4 U3 B6 101.48(19) .
B4 U3 B5 97.62(19) .
B6 U3 B5 99.31(18) .
B4 U3 S2A 89.48(14) .
B6 U3 S2A 159.24(14) .
B5 U3 S2A 96.60(14) .
B4 U3 S2B 93.96(14) .
B6 U3 S2B 87.83(13) .
B5 U3 S2B 164.87(14) .
S2A U3 S2B 73.73(3) .
B4 U3 S2C 162.67(14) .
B6 U3 S2C 92.50(14) .
B5 U3 S2C 90.07(14) .
S2A U3 S2C 74.17(3) .
S2B U3 S2C 76.22(3) .
H1B1 B1 H2B1 101(3) .
H1B1 B1 H3B1 107(4) .
H2B1 B1 H3B1 104(4) .
H1B1 B1 H4B1 122(4) .
H2B1 B1 H4B1 108(4) .
H3B1 B1 H4B1 113(4) .
H1B2 B2 H2B2 101(3) .
H1B2 B2 H3B2 113(3) .
H2B2 B2 H3B2 113(3) .
H1B2 B2 H4B2 106(4) .
H2B2 B2 H4B2 115(4) .
H3B2 B2 H4B2 108(4) .
H1B3 B3 H2B3 108(3) .
H1B3 B3 H3B3 97(3) .
H2B3 B3 H3B3 105(2) .
H1B3 B3 H4B3 113(3) .
H2B3 B3 H4B3 126(3) .
H3B3 B3 H4B3 104(3) .
H1B4 B4 H2B4 98(3) .
H1B4 B4 H3B4 107(3) .
H2B4 B4 H3B4 107(2) .
H1B4 B4 H4B4 119(4) .
H2B4 B4 H4B4 120(3) .
H3B4 B4 H4B4 105(3) .
H1B5 B5 H2B5 102(2) .
H1B5 B5 H3B5 112(3) .
H2B5 B5 H3B5 100(3) .
H1B5 B5 H4B5 117(3) .
H2B5 B5 H4B5 115(3) .
H3B5 B5 H4B5 109(3) .
H1B6 B6 H2B6 98(3) .
H1B6 B6 H3B6 103(2) .
H2B6 B6 H3B6 104(2) .
H1B6 B6 H4B6 112(3) .
H2B6 B6 H4B6 119(3) .
H3B6 B6 H4B6 118(3) .
P1A S1A U2 121.80(6) .
P1A S1A U1 82.12(5) .
U2 S1A U1 95.55(3) .
P2A S2A U3 123.02(6) .
P2A S2A U1 81.33(5) .
U3 S2A U1 94.58(3) .
C1A P1A C2A 116.7(2) .
C1A P1A C8A 116.4(2) .
C2A P1A C8A 101.6(2) .
C1A P1A S1A 102.83(16) .
C2A P1A S1A 105.34(16) .
C8A P1A S1A 113.75(16) .
C1A P2A C14A 116.9(2) .
C1A P2A C20A 115.3(2) .
C14A P2A C20A 103.3(2) .
C1A P2A S2A 103.36(15) .
C14A P2A S2A 112.00(15) .
C20A P2A S2A 105.74(15) .
P2A C1A P1A 136.7(3) .
P2A C1A U1 112.1(2) .
P1A C1A U1 111.1(2) .
C7A C2A C3A 119.0(4) .
C7A C2A P1A 122.2(3) .
C3A C2A P1A 118.7(4) .
C4A C3A C2A 119.9(5) .
C5A C4A C3A 120.0(5) .
C4A C5A C6A 120.8(5) .
C7A C6A C5A 119.6(5) .
C6A C7A C2A 120.8(4) .
C13A C8A C9A 119.8(4) .
C13A C8A P1A 120.6(4) .
C9A C8A P1A 119.2(3) .
C10A C9A C8A 119.4(4) .
C11A C10A C9A 120.7(5) .
C10A C11A C12A 120.7(5) .
C11A C12A C13A 119.1(5) .
C8A C13A C12A 120.3(5) .
C15A C14A C19A 118.6(4) .
C15A C14A P2A 120.3(4) .
C19A C14A P2A 121.1(4) .
C14A C15A C16A 120.9(5) .
C15A C16A C17A 119.6(5) .
C18A C17A C16A 120.1(5) .
C19A C18A C17A 119.9(5) .
C18A C19A C14A 120.8(5) .
C25A C20A C21A 118.7(4) .
C25A C20A P2A 122.0(3) .
C21A C20A P2A 118.7(4) .
C20A C21A C22A 120.4(5) .
C23A C22A C21A 120.4(5) .
C22A C23A C24A 119.7(5) .
C23A C24A C25A 121.0(5) .
C24A C25A C20A 119.8(4) .
P1B S1B U2 123.44(5) .
P1B S1B U1 82.04(5) .
U2 S1B U1 94.64(3) .
P2B S2B U3 123.36(5) .
P2B S2B U1 82.46(5) .
U3 S2B U1 94.96(3) .
C1B P1B C2B 113.9(2) .
C1B P1B C8B 117.1(2) .
C2B P1B C8B 104.4(2) .
C1B P1B S1B 102.67(16) .
C2B P1B S1B 106.46(15) .
C8B P1B S1B 111.95(15) .
C1B P2B C14B 116.7(2) .
C1B P2B C20B 116.8(2) .
C14B P2B C20B 102.6(2) .
C1B P2B S2B 101.68(16) .
C14B P2B S2B 112.59(15) .
C20B P2B S2B 106.35(16) .
P1B C1B P2B 135.6(3) .
P1B C1B U1 111.6(2) .
P2B C1B U1 112.7(2) .
C3B C2B C7B 117.7(4) .
C3B C2B P1B 120.9(3) .
C7B C2B P1B 120.9(3) .
C4B C3B C2B 121.2(4) .
C5B C4B C3B 119.8(4) .
C4B C5B C6B 120.7(4) .
C5B C6B C7B 120.1(4) .
C6B C7B C2B 120.5(4) .
C13B C8B C9B 120.1(4) .
C13B C8B P1B 121.5(3) .
C9B C8B P1B 118.4(3) .
C8B C9B C10B 119.8(4) .
C11B C10B C9B 120.0(4) .
C10B C11B C12B 120.0(4) .
C11B C12B C13B 120.4(5) .
C8B C13B C12B 119.7(4) .
C15B C14B C19B 119.7(4) .
C15B C14B P2B 119.1(3) .
C19B C14B P2B 121.2(3) .
C14B C15B C16B 119.9(4) .
C17B C16B C15B 120.3(4) .
C16B C17B C18B 120.7(4) .
C17B C18B C19B 119.8(4) .
C14B C19B C18B 119.7(4) .
C21B C20B C25B 119.5(4) .
C21B C20B P2B 117.7(3) .
C25B C20B P2B 122.7(4) .
C22B C21B C20B 120.8(4) .
C23B C22B C21B 119.1(5) .
C22B C23B C24B 121.0(5) .
C23B C24B C25B 120.2(5) .
C24B C25B C20B 119.3(5) .
P1C S1C U2 120.95(6) .
P1C S1C U1 80.65(5) .
U2 S1C U1 93.17(3) .
P2C S2C U3 121.33(6) .
P2C S2C U1 81.48(4) .
U3 S2C U1 93.95(3) .
C1C P1C C8C 116.3(2) .
C1C P1C C2C 115.5(2) .
C8C P1C C2C 103.3(2) .
C1C P1C S1C 103.06(15) .
C8C P1C S1C 111.76(15) .
C2C P1C S1C 106.84(14) .
C1C P2C C14C 116.4(2) .
C1C P2C C20C 115.8(2) .
C14C P2C C20C 101.5(2) .
C1C P2C S2C 102.87(15) .
C14C P2C S2C 112.13(15) .
C20C P2C S2C 108.29(15) .
P1C C1C P2C 135.5(3) .
P1C C1C U1 112.91(19) .
P2C C1C U1 111.6(2) .
C7C C2C C3C 118.2(4) .
C7C C2C P1C 120.4(3) .
C3C C2C P1C 120.7(4) .
C4C C3C C2C 121.2(5) .
C3C C4C C5C 119.0(5) .
C6C C5C C4C 121.5(5) .
C5C C6C C7C 119.4(5) .
C6C C7C C2C 120.7(4) .
C13C C8C C9C 119.0(4) .
C13C C8C P1C 121.8(3) .
C9C C8C P1C 119.1(3) .
C10C C9C C8C 120.2(5) .
C11C C10C C9C 119.8(5) .
C10C C11C C12C 120.4(5) .
C13C C12C C11C 120.0(5) .
C12C C13C C8C 120.6(5) .
C15C C14C C19C 118.9(4) .
C15C C14C P2C 120.1(3) .
C19C C14C P2C 121.0(3) .
C14C C15C C16C 121.2(4) .
C17C C16C C15C 119.7(5) .
C16C C17C C18C 120.3(5) .
C17C C18C C19C 119.6(5) .
C18C C19C C14C 120.4(4) .
C21C C20C C25C 119.0(4) .
C21C C20C P2C 117.7(3) .
C25C C20C P2C 123.3(3) .
C22C C21C C20C 120.6(5) .
C21C C22C C23C 119.9(5) .
C24C C23C C22C 120.5(5) .
C23C C24C C25C 120.3(4) .
C24C C25C C20C 119.7(4) .
C6 C1 C2 118.3(8) .
C6 C1 C7 122.1(8) .
C2 C1 C7 119.0(7) .
C3 C2 C1 118.9(8) .
C2 C3 C4 124.5(9) .
C5 C4 C3 117.2(9) .
C4 C5 C6 119.2(9) .
C1 C6 C5 121.4(8) .
C9 C8 C13 115.1(6) .
C9 C8 C14 122.4(6) .
C13 C8 C14 122.5(7) .
C10 C9 C8 122.4(6) .
C9 C10 C11 121.9(7) .
C12 C11 C10 116.8(7) .
C13 C12 C11 121.1(7) .
C12 C13 C8 122.8(7) .
C20 C15 C16 119.1(7) .
C20 C15 C21 120.1(7) .
C16 C15 C21 120.8(7) .
C15 C16 C17 118.7(8) .
C18 C17 C16 118.1(8) .
C19 C18 C17 121.7(8) .
C20 C19 C18 119.4(8) .
C19 C20 C15 122.9(8) .
C25 C22 C23 114.2(12) .
C25 C22 C24 128.0(12) .
C23 C22 C24 117.8(9) .
C24 C23 C22 118.7(9) 2_666
C23 C24 C22 123.5(9) 2_666
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 C1B 2.430(4) .
U1 C1A 2.444(4) .
U1 C1C 2.451(4) .
U1 S1B 3.0311(12) .
U1 S1A 3.0442(11) .
U1 S2B 3.0582(11) .
U1 S2C 3.0759(10) .
U1 S2A 3.0847(12) .
U1 S1C 3.1378(11) .
U2 H2B3 2.21(4) .
U2 H3B1 2.29(5) .
U2 H1B1 2.31(5) .
U2 H3B3 2.31(4) .
U2 H2B2 2.33(5) .
U2 H2B1 2.33(4) .
U2 H3B2 2.36(5) .
U2 H1B3 2.40(5) .
U2 H1B2 2.46(5) .
U2 B2 2.517(7) .
U2 B3 2.530(6) .
U2 B1 2.537(7) .
U2 S1A 2.8531(12) .
U2 S1C 2.8715(12) .
U2 S1B 2.9108(11) .
U3 H3B6 2.17(4) .
U3 H2B4 2.18(4) .
U3 H2B6 2.24(4) .
U3 H1B5 2.26(4) .
U3 H2B5 2.26(4) .
U3 H3B4 2.33(4) .
U3 H1B6 2.37(4) .
U3 H1B4 2.37(4) .
U3 H3B5 2.43(4) .
U3 B4 2.520(6) .
U3 B6 2.521(6) .
U3 B5 2.525(6) .
U3 S2A 2.8606(11) .
U3 S2B 2.8701(11) .
U3 S2C 2.9013(11) .
B1 H1B1 1.15(5) .
B1 H2B1 1.16(5) .
B1 H3B1 1.01(5) .
B1 H4B1 0.95(5) .
B2 H1B2 1.16(5) .
B2 H2B2 1.14(5) .
B2 H3B2 1.04(5) .
B2 H4B2 0.94(5) .
B3 H1B3 1.24(5) .
B3 H2B3 1.14(3) .
B3 H3B3 1.30(4) .
B3 H4B3 1.02(4) .
B4 H1B4 1.18(5) .
B4 H2B4 1.25(3) .
B4 H3B4 1.13(4) .
B4 H4B4 0.97(4) .
B5 H1B5 1.18(3) .
B5 H2B5 1.26(4) .
B5 H3B5 1.19(4) .
B5 H4B5 1.07(4) .
B6 H1B6 1.10(4) .
B6 H2B6 1.17(4) .
B6 H3B6 1.25(3) .
B6 H4B6 0.99(3) .
S1A P1A 2.0547(16) .
S2A P2A 2.0560(15) .
P1A C1A 1.683(4) .
P1A C2A 1.828(5) .
P1A C8A 1.828(5) .
P2A C1A 1.669(5) .
P2A C14A 1.813(5) .
P2A C20A 1.822(4) .
C2A C7A 1.377(6) .
C2A C3A 1.393(6) .
C3A C4A 1.388(6) .
C4A C5A 1.358(7) .
C5A C6A 1.378(7) .
C6A C7A 1.376(6) .
C8A C13A 1.376(6) .
C8A C9A 1.391(6) .
C9A C10A 1.375(6) .
C10A C11A 1.372(7) .
C11A C12A 1.371(7) .
C12A C13A 1.398(7) .
C14A C15A 1.380(6) .
C14A C19A 1.404(6) .
C15A C16A 1.386(6) .
C16A C17A 1.389(7) .
C17A C18A 1.384(7) .
C18A C19A 1.370(6) .
C20A C25A 1.392(6) .
C20A C21A 1.392(6) .
C21A C22A 1.398(7) .
C22A C23A 1.363(7) .
C23A C24A 1.378(7) .
C24A C25A 1.389(7) .
S1B P1B 2.0605(16) .
S2B P2B 2.0586(16) .
P1B C1B 1.675(5) .
P1B C2B 1.823(4) .
P1B C8B 1.824(4) .
P2B C1B 1.691(4) .
P2B C14B 1.813(4) .
P2B C20B 1.834(4) .
C2B C3B 1.387(6) .
C2B C7B 1.397(6) .
C3B C4B 1.386(6) .
C4B C5B 1.357(6) .
C5B C6B 1.368(6) .
C6B C7B 1.385(6) .
C8B C13B 1.390(6) .
C8B C9B 1.390(6) .
C9B C10B 1.398(6) .
C10B C11B 1.384(7) .
C11B C12B 1.384(6) .
C12B C13B 1.391(6) .
C14B C15B 1.390(6) .
C14B C19B 1.395(6) .
C15B C16B 1.396(6) .
C16B C17B 1.367(6) .
C17B C18B 1.384(6) .
C18B C19B 1.400(6) .
C20B C21B 1.387(6) .
C20B C25B 1.399(6) .
C21B C22B 1.384(6) .
C22B C23B 1.377(7) .
C23B C24B 1.381(7) .
C24B C25B 1.384(6) .
S1C P1C 2.0662(15) .
S2C P2C 2.0621(16) .
P1C C1C 1.674(4) .
P1C C8C 1.816(5) .
P1C C2C 1.819(5) .
P2C C1C 1.675(4) .
P2C C14C 1.815(4) .
P2C C20C 1.824(4) .
C2C C7C 1.397(6) .
C2C C3C 1.401(6) .
C3C C4C 1.371(6) .
C4C C5C 1.385(7) .
C5C C6C 1.371(7) .
C6C C7C 1.382(6) .
C8C C13C 1.391(6) .
C8C C9C 1.396(6) .
C9C C10C 1.386(6) .
C10C C11C 1.376(7) .
C11C C12C 1.387(7) .
C12C C13C 1.368(7) .
C14C C15C 1.370(6) .
C14C C19C 1.392(6) .
C15C C16C 1.386(6) .
C16C C17C 1.373(7) .
C17C C18C 1.382(7) .
C18C C19C 1.387(7) .
C20C C21C 1.398(6) .
C20C C25C 1.404(6) .
C21C C22C 1.374(6) .
C22C C23C 1.383(7) .
C23C C24C 1.378(7) .
C24C C25C 1.385(6) .
C1 C6 1.300(10) .
C1 C2 1.435(9) .
C1 C7 1.466(7) .
C2 C3 1.302(10) .
C3 C4 1.386(10) .
C4 C5 1.344(11) .
C5 C6 1.453(11) .
C8 C9 1.390(8) .
C8 C13 1.397(9) .
C8 C14 1.416(8) .
C9 C10 1.355(8) .
C10 C11 1.393(9) .
C11 C12 1.374(9) .
C12 C13 1.368(9) .
C15 C20 1.365(9) .
C15 C16 1.375(9) .
C15 C21 1.527(9) .
C16 C17 1.447(11) .
C17 C18 1.369(11) .
C18 C19 1.353(10) .
C19 C20 1.346(9) .
C22 C25 1.184(13) .
C22 C23 1.433(11) .
C22 C24 1.441(11) .
C23 C24 1.364(12) 2_666
C24 C23 1.364(12) 2_666
