#------------------------------------------------------------------------------
#$Date: 2017-04-05 12:52:12 +0300 (Wed, 05 Apr 2017) $
#$Revision: 195101 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/23/7042323.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_7042323
loop_
_publ_author_name
'Zhang, Lei'
'Hou, Guohua'
'Zi, Guofu'
'Ding, Wanjian'
'Walter, Marc D.'
_publ_section_title
;
 Preparation of a uranium metallacyclocumulene and its reactivity towards
 unsaturated organic molecules.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3716
_journal_page_last               3728
_journal_paper_doi               10.1039/c7dt00396j
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         'C72 H101 S2 U2'
_chemical_formula_sum            'C72 H101 S2 U2'
_chemical_formula_weight         1506.70
_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   geom
_audit_block_doi                 10.5517/ccdc.csd.cc1nbcq2
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-01-24 deposited with the CCDC.
2017-02-28 downloaded from the CCDC.
;
_cell_angle_alpha                104.941(16)
_cell_angle_beta                 96.003(18)
_cell_angle_gamma                94.395(18)
_cell_formula_units_Z            2
_cell_length_a                   11.959(13)
_cell_length_b                   14.189(15)
_cell_length_c                   20.45(2)
_cell_measurement_reflns_used    5463
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.67
_cell_measurement_theta_min      2.31
_cell_volume                     3315(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0529
_diffrn_reflns_av_unetI/netI     0.1157
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            22161
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.863
_diffrn_reflns_theta_min         1.575
_exptl_absorpt_coefficient_mu    4.980
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.48
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_description       block
_exptl_crystal_F_000             1498
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         2.811
_refine_diff_density_min         -2.459
_refine_diff_density_rms         0.225
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     710
_refine_ls_number_reflns         15308
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.956
_refine_ls_R_factor_all          0.0873
_refine_ls_R_factor_gt           0.0515
_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)+(0.0519P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1198
_refine_ls_wR_factor_ref         0.1340
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10213
_reflns_number_total             15308
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt00396j2.cif
_cod_data_source_block           compound10
_cod_depositor_comments
'Adding full bibliography for 7042322--7042330.cif.'
_cod_database_code               7042323
_shelx_shelxl_version_number     2014/7
_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. 
;
_shelx_estimated_absorpt_t_min   0.436
_shelx_estimated_absorpt_t_max   0.522
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
C1 C 0.1167(6) 0.3034(5) 0.5931(4) 0.0187(16) Uani 1 1 d . .
C2 C 0.0977(6) 0.4033(5) 0.6039(4) 0.0199(16) Uani 1 1 d . .
H2 H 0.1370 0.4487 0.5851 0.024 Uiso 1 1 calc R U
C3 C 0.0120(7) 0.4262(5) 0.6466(4) 0.0208(17) Uani 1 1 d . .
C4 C -0.0156(7) 0.3392(5) 0.6669(4) 0.0238(18) Uani 1 1 d . .
H4 H -0.0683 0.3321 0.6974 0.029 Uiso 1 1 calc R U
C5 C 0.0485(6) 0.2648(5) 0.6341(4) 0.0204(17) Uani 1 1 d . .
H5 H 0.0457 0.1999 0.6389 0.024 Uiso 1 1 calc R U
C6 C 0.1731(8) 0.2453(6) 0.5351(4) 0.029(2) Uani 1 1 d . .
C7 C 0.0923(8) 0.2397(7) 0.4698(4) 0.042(2) Uani 1 1 d . .
H7A H 0.0192 0.2049 0.4715 0.063 Uiso 1 1 calc R U
H7B H 0.1251 0.2045 0.4297 0.063 Uiso 1 1 calc R U
H7C H 0.0815 0.3062 0.4666 0.063 Uiso 1 1 calc R U
C8 C 0.1862(9) 0.1396(6) 0.5359(4) 0.039(2) Uani 1 1 d . .
H8A H 0.2250 0.1386 0.5803 0.058 Uiso 1 1 calc R U
H8B H 0.2307 0.1099 0.4999 0.058 Uiso 1 1 calc R U
H8C H 0.1114 0.1023 0.5280 0.058 Uiso 1 1 calc R U
C9 C 0.2875(8) 0.2968(7) 0.5300(5) 0.037(2) Uani 1 1 d . .
H9A H 0.2772 0.3614 0.5229 0.056 Uiso 1 1 calc R U
H9B H 0.3204 0.2573 0.4916 0.056 Uiso 1 1 calc R U
H9C H 0.3382 0.3047 0.5724 0.056 Uiso 1 1 calc R U
C10 C -0.0587(7) 0.5106(6) 0.6507(4) 0.0253(18) Uani 1 1 d . .
C11 C 0.0116(8) 0.6060(6) 0.6506(5) 0.036(2) Uani 1 1 d . .
H11A H 0.0715 0.6236 0.6896 0.054 Uiso 1 1 calc R U
H11B H -0.0375 0.6588 0.6541 0.054 Uiso 1 1 calc R U
H11C H 0.0456 0.5962 0.6081 0.054 Uiso 1 1 calc R U
C12 C -0.1466(8) 0.4794(7) 0.5847(4) 0.039(2) Uani 1 1 d . .
H12A H -0.1065 0.4674 0.5444 0.058 Uiso 1 1 calc R U
H12B H -0.1950 0.5319 0.5841 0.058 Uiso 1 1 calc R U
H12C H -0.1932 0.4193 0.5843 0.058 Uiso 1 1 calc R U
C13 C -0.1248(8) 0.5306(7) 0.7118(5) 0.039(2) Uani 1 1 d . .
H13A H -0.1728 0.4710 0.7109 0.058 Uiso 1 1 calc R U
H13B H -0.1723 0.5834 0.7097 0.058 Uiso 1 1 calc R U
H13C H -0.0719 0.5504 0.7541 0.058 Uiso 1 1 calc R U
C14 C 0.2308(7) 0.5326(6) 0.8523(4) 0.0253(18) Uani 1 1 d . .
C15 C 0.1148(7) 0.4974(5) 0.8432(4) 0.0237(18) Uani 1 1 d . .
H15 H 0.0535 0.5336 0.8353 0.028 Uiso 1 1 calc R U
C16 C 0.1049(7) 0.3989(6) 0.8480(4) 0.0247(18) Uani 1 1 d . .
C17 C 0.2155(7) 0.3737(6) 0.8573(3) 0.0203(16) Uani 1 1 d . .
H17 H 0.2353 0.3115 0.8608 0.024 Uiso 1 1 calc R U
C18 C 0.2929(7) 0.4561(6) 0.8606(4) 0.0273(19) Uani 1 1 d . .
H18 H 0.3730 0.4588 0.8673 0.033 Uiso 1 1 calc R U
C19 C 0.2779(7) 0.6416(5) 0.8666(4) 0.0240(17) Uani 1 1 d . .
C20 C 0.4050(8) 0.6530(7) 0.8643(5) 0.045(3) Uani 1 1 d . .
H20A H 0.4435 0.6263 0.8991 0.068 Uiso 1 1 calc R U
H20B H 0.4318 0.7227 0.8732 0.068 Uiso 1 1 calc R U
H20C H 0.4215 0.6175 0.8191 0.068 Uiso 1 1 calc R U
C21 C 0.2169(8) 0.6873(6) 0.8137(5) 0.037(2) Uani 1 1 d . .
H21A H 0.2371 0.7585 0.8274 0.056 Uiso 1 1 calc R U
H21B H 0.1349 0.6729 0.8115 0.056 Uiso 1 1 calc R U
H21C H 0.2400 0.6594 0.7687 0.056 Uiso 1 1 calc R U
C22 C 0.2520(8) 0.6949(6) 0.9381(4) 0.039(2) Uani 1 1 d . .
H22A H 0.2980 0.6726 0.9726 0.058 Uiso 1 1 calc R U
H22B H 0.1716 0.6802 0.9414 0.058 Uiso 1 1 calc R U
H22C H 0.2698 0.7658 0.9460 0.058 Uiso 1 1 calc R U
C23 C -0.0003(8) 0.3408(6) 0.8590(4) 0.030(2) Uani 1 1 d . .
C24 C -0.1075(7) 0.3884(6) 0.8447(5) 0.033(2) Uani 1 1 d . .
H24A H -0.0983 0.4570 0.8719 0.050 Uiso 1 1 calc R U
H24B H -0.1722 0.3531 0.8570 0.050 Uiso 1 1 calc R U
H24C H -0.1205 0.3856 0.7961 0.050 Uiso 1 1 calc R U
C25 C 0.0134(9) 0.3430(7) 0.9346(4) 0.045(3) Uani 1 1 d . .
H25A H 0.0800 0.3107 0.9451 0.068 Uiso 1 1 calc R U
H25B H -0.0541 0.3085 0.9447 0.068 Uiso 1 1 calc R U
H25C H 0.0232 0.4113 0.9625 0.068 Uiso 1 1 calc R U
C26 C -0.0146(7) 0.2338(6) 0.8158(4) 0.032(2) Uani 1 1 d . .
H26A H -0.0277 0.2318 0.7674 0.048 Uiso 1 1 calc R U
H26B H -0.0794 0.1981 0.8279 0.048 Uiso 1 1 calc R U
H26C H 0.0540 0.2031 0.8247 0.048 Uiso 1 1 calc R U
C27 C 0.2616(7) -0.0185(5) 0.7565(4) 0.0242(18) Uani 1 1 d . .
C28 C 0.3464(7) -0.0768(6) 0.7697(4) 0.0265(19) Uani 1 1 d . .
H28 H 0.3595 -0.1374 0.7401 0.032 Uiso 1 1 calc R U
C29 C 0.4089(7) -0.0315(6) 0.8336(4) 0.0245(18) Uani 1 1 d . .
H29 H 0.4716 -0.0559 0.8538 0.029 Uiso 1 1 calc R U
C30 C 0.3636(7) 0.0561(6) 0.8631(4) 0.0233(17) Uani 1 1 d . .
C31 C 0.2756(7) 0.0653(6) 0.8146(4) 0.0263(19) Uani 1 1 d . .
H31 H 0.2319 0.1192 0.8196 0.032 Uiso 1 1 calc R U
C32 C 0.1666(7) -0.0481(6) 0.6975(4) 0.0249(18) Uani 1 1 d . .
C33 C 0.0872(9) 0.0324(7) 0.7017(5) 0.052(3) Uani 1 1 d . .
H33A H 0.0226 0.0096 0.6658 0.078 Uiso 1 1 calc R U
H33B H 0.1281 0.0915 0.6956 0.078 Uiso 1 1 calc R U
H33C H 0.0600 0.0478 0.7465 0.078 Uiso 1 1 calc R U
C34 C 0.1032(10) -0.1427(8) 0.6987(6) 0.066(4) Uani 1 1 d . .
H34A H 0.1510 -0.1961 0.6865 0.099 Uiso 1 1 calc R U
H34B H 0.0344 -0.1563 0.6659 0.099 Uiso 1 1 calc R U
H34C H 0.0829 -0.1376 0.7446 0.099 Uiso 1 1 calc R U
C35 C 0.2130(9) -0.0625(8) 0.6285(5) 0.052(3) Uani 1 1 d . .
H35A H 0.2606 -0.1165 0.6221 0.078 Uiso 1 1 calc R U
H35B H 0.2579 -0.0021 0.6279 0.078 Uiso 1 1 calc R U
H35C H 0.1498 -0.0781 0.5915 0.078 Uiso 1 1 calc R U
C36 C 0.3875(7) 0.1150(6) 0.9375(4) 0.0272(19) Uani 1 1 d . .
C37 C 0.5059(8) 0.1080(6) 0.9693(4) 0.035(2) Uani 1 1 d . .
H37A H 0.5215 0.0393 0.9578 0.053 Uiso 1 1 calc R U
H37B H 0.5116 0.1335 1.0190 0.053 Uiso 1 1 calc R U
H37C H 0.5609 0.1468 0.9518 0.053 Uiso 1 1 calc R U
C38 C 0.2997(8) 0.0694(8) 0.9743(5) 0.045(3) Uani 1 1 d . .
H38A H 0.2234 0.0800 0.9571 0.068 Uiso 1 1 calc R U
H38B H 0.3147 0.1006 1.0235 0.068 Uiso 1 1 calc R U
H38C H 0.3055 -0.0011 0.9658 0.068 Uiso 1 1 calc R U
C39 C 0.3704(9) 0.2237(6) 0.9480(4) 0.040(2) Uani 1 1 d . .
H39A H 0.4216 0.2532 0.9226 0.060 Uiso 1 1 calc R U
H39B H 0.3866 0.2579 0.9967 0.060 Uiso 1 1 calc R U
H39C H 0.2920 0.2294 0.9314 0.060 Uiso 1 1 calc R U
C40 C 0.6015(8) 0.0720(5) 0.6484(4) 0.0280(19) Uani 1 1 d . .
C41 C 0.6671(7) 0.0436(6) 0.6992(4) 0.0288(19) Uani 1 1 d . .
H41 H 0.7331 0.0801 0.7266 0.035 Uiso 1 1 calc R U
C42 C 0.6181(8) -0.0499(6) 0.7030(4) 0.028(2) Uani 1 1 d . .
C43 C 0.5189(7) -0.0759(6) 0.6557(4) 0.0253(18) Uani 1 1 d . .
H43 H 0.4682 -0.1338 0.6477 0.030 Uiso 1 1 calc R U
C44 C 0.5082(8) -0.0012(6) 0.6224(4) 0.030(2) Uani 1 1 d . .
H44 H 0.4486 0.0001 0.5882 0.035 Uiso 1 1 calc R U
C45 C 0.6369(8) 0.1535(6) 0.6171(4) 0.031(2) Uani 1 1 d . .
C46 C 0.7257(9) 0.1153(7) 0.5705(5) 0.044(3) Uani 1 1 d . .
H46A H 0.7933 0.1053 0.5983 0.067 Uiso 1 1 calc R U
H46B H 0.7459 0.1634 0.5457 0.067 Uiso 1 1 calc R U
H46C H 0.6945 0.0529 0.5379 0.067 Uiso 1 1 calc R U
C47 C 0.5369(9) 0.1792(7) 0.5739(5) 0.048(3) Uani 1 1 d . .
H47A H 0.5066 0.1214 0.5366 0.072 Uiso 1 1 calc R U
H47B H 0.5624 0.2327 0.5551 0.072 Uiso 1 1 calc R U
H47C H 0.4777 0.1997 0.6026 0.072 Uiso 1 1 calc R U
C48 C 0.6879(9) 0.2468(6) 0.6714(5) 0.040(2) Uani 1 1 d . .
H48A H 0.6294 0.2738 0.6988 0.060 Uiso 1 1 calc R U
H48B H 0.7175 0.2953 0.6492 0.060 Uiso 1 1 calc R U
H48C H 0.7495 0.2313 0.7011 0.060 Uiso 1 1 calc R U
C49 C 0.6756(9) -0.1127(6) 0.7423(5) 0.038(2) Uani 1 1 d . .
C50 C 0.7712(10) -0.1535(9) 0.7031(6) 0.068(4) Uani 1 1 d . .
H50A H 0.7402 -0.1887 0.6561 0.102 Uiso 1 1 calc R U
H50B H 0.8079 -0.1986 0.7253 0.102 Uiso 1 1 calc R U
H50C H 0.8269 -0.0993 0.7026 0.102 Uiso 1 1 calc R U
C51 C 0.5972(8) -0.2009(6) 0.7477(5) 0.040(2) Uani 1 1 d . .
H51A H 0.5427 -0.1779 0.7793 0.061 Uiso 1 1 calc R U
H51B H 0.6425 -0.2463 0.7648 0.061 Uiso 1 1 calc R U
H51C H 0.5567 -0.2348 0.7026 0.061 Uiso 1 1 calc R U
C52 C 0.7294(9) -0.0516(8) 0.8133(5) 0.049(3) Uani 1 1 d . .
H52A H 0.7821 0.0021 0.8089 0.073 Uiso 1 1 calc R U
H52B H 0.7704 -0.0934 0.8366 0.073 Uiso 1 1 calc R U
H52C H 0.6702 -0.0245 0.8399 0.073 Uiso 1 1 calc R U
C53 C 0.5258(6) 0.2525(5) 0.8051(4) 0.0197(16) Uani 1 1 d . .
C54 C 0.5119(6) 0.3430(5) 0.7995(3) 0.0157(15) Uani 1 1 d . .
C55 C 0.4227(6) 0.3430(5) 0.7428(3) 0.0158(15) Uani 1 1 d . .
C56 C 0.4062(7) 0.4167(5) 0.7137(4) 0.0209(17) Uani 1 1 d . .
C57 C 0.3524(7) 0.4812(6) 0.6926(4) 0.0227(17) Uani 1 1 d . .
C58 C 0.5855(6) 0.4348(5) 0.8375(4) 0.0187(16) Uani 1 1 d . .
C59 C 0.6299(6) 0.5022(5) 0.8076(4) 0.0218(17) Uani 1 1 d . .
H59 H 0.6122 0.4920 0.7597 0.026 Uiso 1 1 calc R U
C60 C 0.6996(7) 0.5847(6) 0.8447(4) 0.030(2) Uani 1 1 d . .
H60 H 0.7282 0.6307 0.8225 0.036 Uiso 1 1 calc R U
C61 C 0.7278(8) 0.6005(6) 0.9144(4) 0.033(2) Uani 1 1 d . .
H61 H 0.7770 0.6566 0.9400 0.039 Uiso 1 1 calc R U
C62 C 0.6843(7) 0.5347(6) 0.9462(4) 0.031(2) Uani 1 1 d . .
H62 H 0.7010 0.5458 0.9942 0.038 Uiso 1 1 calc R U
C63 C 0.6162(7) 0.4522(6) 0.9078(4) 0.0269(18) Uani 1 1 d . .
H63 H 0.5890 0.4055 0.9299 0.032 Uiso 1 1 calc R U
C64 C 0.3890(7) 0.5378(5) 0.6457(4) 0.0218(17) Uani 1 1 d . .
C65 C 0.3203(7) 0.6051(6) 0.6281(4) 0.030(2) Uani 1 1 d . .
H65 H 0.2515 0.6152 0.6470 0.036 Uiso 1 1 calc R U
C66 C 0.3523(9) 0.6571(6) 0.5833(5) 0.039(2) Uani 1 1 d . .
H66 H 0.3044 0.7013 0.5702 0.046 Uiso 1 1 calc R U
C67 C 0.4545(9) 0.6447(7) 0.5576(5) 0.042(3) Uani 1 1 d . .
H67 H 0.4761 0.6789 0.5258 0.051 Uiso 1 1 calc R U
C68 C 0.5250(9) 0.5818(6) 0.5787(5) 0.040(2) Uani 1 1 d . .
H68 H 0.5972 0.5763 0.5635 0.048 Uiso 1 1 calc R U
C69 C 0.4916(7) 0.5280(6) 0.6211(4) 0.0258(18) Uani 1 1 d . .
H69 H 0.5395 0.4834 0.6337 0.031 Uiso 1 1 calc R U
C70 C 0.0508(14) 0.2093(10) 0.1051(8) 0.102(5) Uani 1 1 d . .
H70A H 0.0117 0.1925 0.1410 0.152 Uiso 1 1 calc R U
H70B H 0.0395 0.2766 0.1041 0.152 Uiso 1 1 calc R U
H70C H 0.1318 0.2040 0.1144 0.152 Uiso 1 1 calc R U
C71 C 0.0030(13) 0.1386(10) 0.0360(8) 0.092(5) Uani 1 1 d . .
H71A H -0.0786 0.1447 0.0262 0.110 Uiso 1 1 calc R U
H71B H 0.0418 0.1560 -0.0004 0.110 Uiso 1 1 calc R U
C72 C 0.0189(10) 0.0331(9) 0.0360(7) 0.077(4) Uani 1 1 d . .
H72A H -0.0267 0.0128 0.0688 0.092 Uiso 1 1 calc R U
H72B H 0.0994 0.0277 0.0501 0.092 Uiso 1 1 calc R U
S1 S 0.33343(17) 0.23129(13) 0.70689(10) 0.0216(4) Uani 1 1 d . .
S2 S 0.62483(18) 0.20181(14) 0.84837(10) 0.0240(4) Uani 1 1 d . .
U1 U 0.20162(2) 0.38976(2) 0.72932(2) 0.01750(8) Uani 1 1 d . .
U2 U 0.46687(2) 0.08563(2) 0.75319(2) 0.01949(9) Uani 1 1 d . .
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'
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
C5 C1 C2 106.4(7) . .
C5 C1 C6 126.5(7) . .
C2 C1 C6 125.2(7) . .
C5 C1 U1 71.7(4) . .
C2 C1 U1 75.5(4) . .
C6 C1 U1 130.4(5) . .
C1 C2 C3 110.7(6) . .
C1 C2 U1 75.1(4) . .
C3 C2 U1 77.6(4) . .
C1 C2 H2 124.7 . .
C3 C2 H2 124.7 . .
U1 C2 H2 114.5 . .
C2 C3 C4 105.1(7) . .
C2 C3 C10 125.9(7) . .
C4 C3 C10 126.4(7) . .
C2 C3 U1 73.2(4) . .
C4 C3 U1 70.6(4) . .
C10 C3 U1 134.7(5) . .
C5 C4 C3 109.0(7) . .
C5 C4 U1 73.6(4) . .
C3 C4 U1 79.8(4) . .
C5 C4 H4 125.5 . .
C3 C4 H4 125.5 . .
U1 C4 H4 113.3 . .
C1 C5 C4 108.5(6) . .
C1 C5 U1 78.7(4) . .
C4 C5 U1 76.1(4) . .
C1 C5 H5 125.7 . .
C4 C5 H5 125.7 . .
U1 C5 H5 112.0 . .
C1 C6 C8 115.0(7) . .
C1 C6 C9 112.2(7) . .
C8 C6 C9 109.5(8) . .
C1 C6 C7 105.1(7) . .
C8 C6 C7 106.2(7) . .
C9 C6 C7 108.4(7) . .
C6 C7 H7A 109.5 . .
C6 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C6 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C6 C8 H8A 109.5 . .
C6 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C6 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C6 C9 H9A 109.5 . .
C6 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C6 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C3 C10 C13 113.8(6) . .
C3 C10 C11 112.4(7) . .
C13 C10 C11 109.0(7) . .
C3 C10 C12 105.5(7) . .
C13 C10 C12 107.5(7) . .
C11 C10 C12 108.3(7) . .
C10 C11 H11A 109.5 . .
C10 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C10 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C10 C12 H12A 109.5 . .
C10 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C10 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C10 C13 H13A 109.5 . .
C10 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C10 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C18 C14 C15 107.7(7) . .
C18 C14 C19 126.0(7) . .
C15 C14 C19 125.0(7) . .
C18 C14 U1 72.1(4) . .
C15 C14 U1 76.1(4) . .
C19 C14 U1 127.9(5) . .
C14 C15 C16 108.7(7) . .
C14 C15 U1 74.4(5) . .
C16 C15 U1 74.7(5) . .
C14 C15 H15 125.6 . .
C16 C15 H15 125.6 . .
U1 C15 H15 117.2 . .
C17 C16 C15 106.5(7) . .
C17 C16 C23 125.0(7) . .
C15 C16 C23 126.9(7) . .
C17 C16 U1 71.2(4) . .
C15 C16 U1 75.6(4) . .
C23 C16 U1 129.7(5) . .
C16 C17 C18 109.0(7) . .
C16 C17 U1 79.0(4) . .
C18 C17 U1 75.1(4) . .
C16 C17 H17 125.5 . .
C18 C17 H17 125.5 . .
U1 C17 H17 112.6 . .
C14 C18 C17 108.0(7) . .
C14 C18 U1 78.2(4) . .
C17 C18 U1 74.2(4) . .
C14 C18 H18 126.0 . .
C17 C18 H18 126.0 . .
U1 C18 H18 113.9 . .
C20 C19 C22 109.6(7) . .
C20 C19 C14 111.7(7) . .
C22 C19 C14 107.4(7) . .
C20 C19 C21 109.8(7) . .
C22 C19 C21 108.7(7) . .
C14 C19 C21 109.6(6) . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C19 C21 H21A 109.5 . .
C19 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C19 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C19 C22 H22A 109.5 . .
C19 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C19 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C16 C23 C25 106.4(7) . .
C16 C23 C24 111.8(6) . .
C25 C23 C24 107.4(8) . .
C16 C23 C26 112.7(7) . .
C25 C23 C26 109.1(7) . .
C24 C23 C26 109.2(7) . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C23 C25 H25A 109.5 . .
C23 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C23 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C23 C26 H26A 109.5 . .
C23 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C23 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C28 C27 C31 105.4(7) . .
C28 C27 C32 125.5(7) . .
C31 C27 C32 128.6(7) . .
C28 C27 U2 73.5(5) . .
C31 C27 U2 73.8(4) . .
C32 C27 U2 124.0(5) . .
C29 C28 C27 109.3(7) . .
C29 C28 U2 74.6(4) . .
C27 C28 U2 77.0(4) . .
C29 C28 H28 125.4 . .
C27 C28 H28 125.4 . .
U2 C28 H28 115.0 . .
C28 C29 C30 109.1(7) . .
C28 C29 U2 75.7(4) . .
C30 C29 U2 77.5(4) . .
C28 C29 H29 125.5 . .
C30 C29 H29 125.5 . .
U2 C29 H29 113.6 . .
C31 C30 C29 106.0(7) . .
C31 C30 C36 126.7(7) . .
C29 C30 C36 126.0(7) . .
C31 C30 U2 74.1(4) . .
C29 C30 U2 72.9(5) . .
C36 C30 U2 128.1(5) . .
C30 C31 C27 110.1(7) . .
C30 C31 U2 76.5(5) . .
C27 C31 U2 76.2(5) . .
C30 C31 H31 124.9 . .
C27 C31 H31 124.9 . .
U2 C31 H31 114.4 . .
C34 C32 C27 109.2(7) . .
C34 C32 C33 110.7(8) . .
C27 C32 C33 110.6(7) . .
C34 C32 C35 108.6(8) . .
C27 C32 C35 111.2(7) . .
C33 C32 C35 106.5(7) . .
C32 C33 H33A 109.5 . .
C32 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C32 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C32 C34 H34A 109.5 . .
C32 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C32 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C32 C35 H35A 109.5 . .
C32 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C32 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C37 C36 C30 112.4(7) . .
C37 C36 C39 108.6(7) . .
C30 C36 C39 113.0(6) . .
C37 C36 C38 109.4(7) . .
C30 C36 C38 105.3(7) . .
C39 C36 C38 107.9(7) . .
C36 C37 H37A 109.5 . .
C36 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C36 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C36 C38 H38A 109.5 . .
C36 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C36 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C36 C39 H39A 109.5 . .
C36 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C36 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C41 C40 C44 107.5(7) . .
C41 C40 C45 125.4(8) . .
C44 C40 C45 126.0(7) . .
C41 C40 U2 75.2(5) . .
C44 C40 U2 73.9(5) . .
C45 C40 U2 126.4(5) . .
C40 C41 C42 108.6(7) . .
C40 C41 U2 75.7(5) . .
C42 C41 U2 76.5(5) . .
C40 C41 H41 125.7 . .
C42 C41 H41 125.7 . .
U2 C41 H41 114.3 . .
C43 C42 C41 107.2(7) . .
C43 C42 C49 127.9(8) . .
C41 C42 C49 124.1(8) . .
C43 C42 U2 74.1(5) . .
C41 C42 U2 73.9(5) . .
C49 C42 U2 125.2(5) . .
C44 C43 C42 108.1(7) . .
C44 C43 U2 74.2(5) . .
C42 C43 U2 76.7(5) . .
C44 C43 H43 126.0 . .
C42 C43 H43 126.0 . .
U2 C43 H43 115.3 . .
C43 C44 C40 108.6(7) . .
C43 C44 U2 76.3(5) . .
C40 C44 U2 76.4(5) . .
C43 C44 H44 125.7 . .
C40 C44 H44 125.7 . .
U2 C44 H44 113.8 . .
C40 C45 C48 111.8(7) . .
C40 C45 C47 111.6(7) . .
C48 C45 C47 108.2(7) . .
C40 C45 C46 106.6(7) . .
C48 C45 C46 109.7(8) . .
C47 C45 C46 108.8(7) . .
C45 C46 H46A 109.5 . .
C45 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C45 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
C45 C47 H47A 109.5 . .
C45 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
C45 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
C45 C48 H48A 109.5 . .
C45 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C45 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C42 C49 C52 111.2(7) . .
C42 C49 C50 106.7(8) . .
C52 C49 C50 107.4(9) . .
C42 C49 C51 113.4(8) . .
C52 C49 C51 110.5(8) . .
C50 C49 C51 107.3(8) . .
C49 C50 H50A 109.5 . .
C49 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
C49 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
C49 C51 H51A 109.5 . .
C49 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
C49 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
C49 C52 H52A 109.5 . .
C49 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
C49 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
C54 C53 S2 135.3(6) . .
C54 C53 U2 142.8(5) . .
S2 C53 U2 80.8(3) . .
C53 C54 C55 112.5(6) . .
C53 C54 C58 125.8(6) . .
C55 C54 C58 121.2(6) . .
C56 C55 C54 126.9(6) . .
C56 C55 S1 116.7(6) . .
C54 C55 S1 116.3(5) . .
C56 C55 U1 64.5(4) . .
C54 C55 U1 137.2(5) . .
S1 C55 U1 72.5(3) . .
C57 C56 C55 157.9(8) . .
C57 C56 U1 71.5(5) . .
C55 C56 U1 86.5(5) . .
C56 C57 C64 126.9(8) . .
C56 C57 U1 78.2(5) . .
C64 C57 U1 149.0(5) . .
C59 C58 C63 116.7(7) . .
C59 C58 C54 124.2(7) . .
C63 C58 C54 119.0(7) . .
C58 C59 C60 122.0(7) . .
C58 C59 H59 119.0 . .
C60 C59 H59 119.0 . .
C59 C60 C61 120.1(8) . .
C59 C60 H60 120.0 . .
C61 C60 H60 120.0 . .
C62 C61 C60 119.5(8) . .
C62 C61 H61 120.2 . .
C60 C61 H61 120.2 . .
C61 C62 C63 119.2(8) . .
C61 C62 H62 120.4 . .
C63 C62 H62 120.4 . .
C62 C63 C58 122.4(8) . .
C62 C63 H63 118.8 . .
C58 C63 H63 118.8 . .
C69 C64 C65 119.4(7) . .
C69 C64 C57 121.1(7) . .
C65 C64 C57 119.5(8) . .
C66 C65 C64 120.1(9) . .
C66 C65 H65 120.0 . .
C64 C65 H65 120.0 . .
C65 C66 C67 119.9(9) . .
C65 C66 H66 120.1 . .
C67 C66 H66 120.1 . .
C66 C67 C68 119.4(8) . .
C66 C67 H67 120.3 . .
C68 C67 H67 120.3 . .
C69 C68 C67 120.7(9) . .
C69 C68 H68 119.7 . .
C67 C68 H68 119.7 . .
C68 C69 C64 120.4(8) . .
C68 C69 H69 119.8 . .
C64 C69 H69 119.8 . .
C71 C70 H70A 109.5 . .
C71 C70 H70B 109.5 . .
H70A C70 H70B 109.5 . .
C71 C70 H70C 109.5 . .
H70A C70 H70C 109.5 . .
H70B C70 H70C 109.5 . .
C72 C71 C70 110.7(11) . .
C72 C71 H71A 109.5 . .
C70 C71 H71A 109.5 . .
C72 C71 H71B 109.5 . .
C70 C71 H71B 109.5 . .
H71A C71 H71B 108.1 . .
C71 C72 C72 108.6(13) . 2
C71 C72 H72A 110.0 . .
C72 C72 H72A 110.0 2 .
C71 C72 H72B 110.0 . .
C72 C72 H72B 110.0 2 .
H72A C72 H72B 108.4 . .
C55 S1 U1 70.4(3) . .
C55 S1 U2 102.2(3) . .
U1 S1 U2 152.92(8) . .
C53 S2 U2 60.0(3) . .
C57 U1 C56 30.3(2) . .
C57 U1 C17 120.9(2) . .
C56 U1 C17 102.2(2) . .
C57 U1 C18 91.8(3) . .
C56 U1 C18 80.4(2) . .
C17 U1 C18 30.7(2) . .
C57 U1 C5 119.0(3) . .
C56 U1 C5 122.8(2) . .
C17 U1 C5 118.1(2) . .
C18 U1 C5 148.6(2) . .
C57 U1 C4 126.7(2) . .
C56 U1 C4 146.3(2) . .
C17 U1 C4 110.1(2) . .
C18 U1 C4 133.2(3) . .
C5 U1 C4 30.4(2) . .
C57 U1 C14 88.6(3) . .
C56 U1 C14 92.3(2) . .
C17 U1 C14 49.5(2) . .
C18 U1 C14 29.7(2) . .
C5 U1 C14 144.7(2) . .
C4 U1 C14 115.9(2) . .
C57 U1 C16 137.5(2) . .
C56 U1 C16 129.5(2) . .
C17 U1 C16 29.8(2) . .
C18 U1 C16 49.7(2) . .
C5 U1 C16 102.2(2) . .
C4 U1 C16 84.2(2) . .
C14 U1 C16 49.3(2) . .
C57 U1 C55 59.2(2) . .
C56 U1 C55 28.9(2) . .
C17 U1 C55 81.5(2) . .
C18 U1 C55 70.5(2) . .
C5 U1 C55 118.3(2) . .
C4 U1 C55 148.6(2) . .
C14 U1 C55 94.0(2) . .
C16 U1 C55 111.2(2) . .
C57 U1 C15 114.0(3) . .
C56 U1 C15 121.8(2) . .
C17 U1 C15 49.0(2) . .
C18 U1 C15 49.0(3) . .
C5 U1 C15 115.3(3) . .
C4 U1 C15 87.7(3) . .
C14 U1 C15 29.6(2) . .
C16 U1 C15 29.7(2) . .
C55 U1 C15 119.5(2) . .
C57 U1 C1 89.3(2) . .
C56 U1 C1 97.8(2) . .
C17 U1 C1 146.3(2) . .
C18 U1 C1 174.2(2) . .
C5 U1 C1 29.7(2) . .
C4 U1 C1 49.2(2) . .
C14 U1 C1 156.1(2) . .
C16 U1 C1 131.0(2) . .
C55 U1 C1 105.2(2) . .
C15 U1 C1 135.3(2) . .
C57 U1 C2 78.8(2) . .
C56 U1 C2 100.4(2) . .
C17 U1 C2 157.3(2) . .
C18 U1 C2 156.2(2) . .
C5 U1 C2 48.6(2) . .
C4 U1 C2 48.3(2) . .
C14 U1 C2 127.3(2) . .
C16 U1 C2 128.0(2) . .
C55 U1 C2 120.5(2) . .
C15 U1 C2 115.2(2) . .
C1 U1 C2 29.4(2) . .
C53 U2 S2 39.23(17) . .
C53 U2 C29 118.5(3) . .
S2 U2 C29 94.47(19) . .
C53 U2 C28 143.5(3) . .
S2 U2 C28 124.05(18) . .
C29 U2 C28 29.8(2) . .
C53 U2 C31 99.4(3) . .
S2 U2 C31 107.31(19) . .
C29 U2 C31 48.5(2) . .
C28 U2 C31 48.5(2) . .
C53 U2 C44 120.8(2) . .
S2 U2 C44 122.9(2) . .
C29 U2 C44 118.7(2) . .
C28 U2 C44 95.5(2) . .
C31 U2 C44 129.7(2) . .
C53 U2 C43 142.3(3) . .
S2 U2 C43 122.15(19) . .
C29 U2 C43 90.6(2) . .
C28 U2 C43 72.7(3) . .
C31 U2 C43 118.2(2) . .
C44 U2 C43 29.4(2) . .
C53 U2 C41 95.7(3) . .
S2 U2 C41 77.0(2) . .
C29 U2 C41 112.7(2) . .
C28 U2 C41 112.7(2) . .
C31 U2 C41 160.3(2) . .
C44 U2 C41 48.4(3) . .
C43 U2 C41 48.6(2) . .
C53 U2 C30 94.5(2) . .
S2 U2 C30 85.16(18) . .
C29 U2 C30 29.6(2) . .
C28 U2 C30 49.0(2) . .
C31 U2 C30 29.4(2) . .
C44 U2 C30 144.6(2) . .
C43 U2 C30 119.2(2) . .
C41 U2 C30 136.9(2) . .
C53 U2 C27 127.7(3) . .
S2 U2 C27 134.41(18) . .
C29 U2 C27 49.1(2) . .
C28 U2 C27 29.5(2) . .
C31 U2 C27 30.0(2) . .
C44 U2 C27 100.8(2) . .
C43 U2 C27 89.1(2) . .
C41 U2 C27 136.6(2) . .
C30 U2 C27 49.4(2) . .
C53 U2 C40 94.7(2) . .
S2 U2 C40 94.0(2) . .
C29 U2 C40 135.2(2) . .
C28 U2 C40 121.3(2) . .
C31 U2 C40 158.4(3) . .
C44 U2 C40 29.7(2) . .
C43 U2 C40 48.7(2) . .
C41 U2 C40 29.0(2) . .
C30 U2 C40 164.2(2) . .
C27 U2 C40 130.5(2) . .
C53 U2 C42 122.6(3) . .
S2 U2 C42 93.5(2) . .
C29 U2 C42 87.2(2) . .
C28 U2 C42 83.1(3) . .
C31 U2 C42 131.2(2) . .
C44 U2 C42 48.3(2) . .
C43 U2 C42 29.2(2) . .
C41 U2 C42 29.6(2) . .
C30 U2 C42 115.8(2) . .
C27 U2 C42 108.3(3) . .
C40 U2 C42 48.4(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C5 1.407(10) .
C1 C2 1.416(10) .
C1 C6 1.512(11) .
C1 U1 2.785(7) .
C2 C3 1.418(11) .
C2 U1 2.790(7) .
C2 H2 0.9500 .
C3 C4 1.426(10) .
C3 C10 1.509(11) .
C3 U1 2.846(8) .
C4 C5 1.420(11) .
C4 U1 2.728(8) .
C4 H4 0.9500 .
C5 U1 2.696(7) .
C5 H5 0.9500 .
C6 C8 1.525(11) .
C6 C9 1.527(12) .
C6 C7 1.546(11) .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 C13 1.526(12) .
C10 C11 1.537(11) .
C10 C12 1.563(11) .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 C18 1.396(11) .
C14 C15 1.415(11) .
C14 C19 1.547(11) .
C14 U1 2.763(8) .
C15 C16 1.423(10) .
C15 U1 2.784(8) .
C15 H15 0.9500 .
C16 C17 1.403(11) .
C16 C23 1.520(11) .
C16 U1 2.773(8) .
C17 C18 1.417(11) .
C17 U1 2.674(7) .
C17 H17 0.9500 .
C18 U1 2.686(8) .
C18 H18 0.9500 .
C19 C20 1.523(12) .
C19 C22 1.539(11) .
C19 C21 1.548(11) .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 C25 1.529(11) .
C23 C24 1.530(12) .
C23 C26 1.534(11) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 C28 1.405(11) .
C27 C31 1.431(11) .
C27 C32 1.517(11) .
C27 U2 2.783(8) .
C28 C29 1.402(11) .
C28 U2 2.738(8) .
C28 H28 0.9500 .
C29 C30 1.409(11) .
C29 U2 2.724(8) .
C29 H29 0.9500 .
C30 C31 1.406(10) .
C30 C36 1.521(11) .
C30 U2 2.782(8) .
C31 U2 2.752(9) .
C31 H31 0.9500 .
C32 C34 1.497(12) .
C32 C33 1.533(12) .
C32 C35 1.541(13) .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 C37 1.517(12) .
C36 C39 1.534(11) .
C36 C38 1.550(11) .
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 C41 1.396(11) .
C40 C44 1.421(12) .
C40 C45 1.515(11) .
C40 U2 2.788(9) .
C41 C42 1.432(11) .
C41 U2 2.782(9) .
C41 H41 0.9500 .
C42 C43 1.410(11) .
C42 C49 1.503(11) .
C42 U2 2.815(8) .
C43 C44 1.407(10) .
C43 U2 2.782(8) .
C43 H43 0.9500 .
C44 U2 2.755(9) .
C44 H44 0.9500 .
C45 C48 1.528(12) .
C45 C47 1.535(12) .
C45 C46 1.536(12) .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C49 C52 1.530(13) .
C49 C50 1.531(14) .
C49 C51 1.540(12) .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
C53 C54 1.340(10) .
C53 S2 1.716(7) .
C53 U2 2.350(8) .
C54 C55 1.490(9) .
C54 C58 1.495(10) .
C55 C56 1.347(10) .
C55 S1 1.779(7) .
C55 U1 2.778(8) .
C56 C57 1.293(10) .
C56 U1 2.513(8) .
C57 C64 1.479(10) .
C57 U1 2.435(8) .
C58 C59 1.364(10) .
C58 C63 1.400(10) .
C59 C60 1.379(11) .
C59 H59 0.9500 .
C60 C61 1.385(11) .
C60 H60 0.9500 .
C61 C62 1.370(11) .
C61 H61 0.9500 .
C62 C63 1.377(11) .
C62 H62 0.9500 .
C63 H63 0.9500 .
C64 C69 1.378(11) .
C64 C65 1.397(11) .
C65 C66 1.381(11) .
C65 H65 0.9500 .
C66 C67 1.386(14) .
C66 H66 0.9500 .
C67 C68 1.390(13) .
C67 H67 0.9500 .
C68 C69 1.364(11) .
C68 H68 0.9500 .
C69 H69 0.9500 .
C70 C71 1.530(18) .
C70 H70A 0.9800 .
C70 H70B 0.9800 .
C70 H70C 0.9800 .
C71 C72 1.523(16) .
C71 H71A 0.9900 .
C71 H71B 0.9900 .
C72 C72 1.53(2) 2
C72 H72A 0.9900 .
C72 H72B 0.9900 .
S1 U1 2.813(3) .
S1 U2 2.985(3) .
S2 U2 2.678(3) .
