#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/20/4312000.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_4312000
loop_
_publ_author_name
'Shirley Hino'
'Marilyn Olmstead'
'Andrew D. Phillips'
'Robert J. Wright'
'Philip P. Power'
_publ_section_title
;
 Terphenyl Ligand Stabilized Lead(II) Derivatives: Steric Effects and
 Lead-Lead Bonding in Diplumbenes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7346
_journal_page_last               7352
_journal_paper_doi               10.1021/ic049174y
_journal_volume                  43
_journal_year                    2004
_chemical_formula_moiety         'C40 H50 Pb, 0.25(C6 H14)'
_chemical_formula_sum            'C41.5 H53.5 Pb'
_chemical_formula_weight         759.53
_chemical_name_common            Ar'*Pb(p-t-BuPhenyl)0.25n-hexane
_chemical_name_systematic
; 
 ? 
;
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                105.856(3)
_cell_angle_beta                 106.890(3)
_cell_angle_gamma                101.503(3)
_cell_formula_units_Z            4
_cell_length_a                   13.477(3)
_cell_length_b                   16.148(3)
_cell_length_c                   19.017(4)
_cell_measurement_reflns_used    7962
_cell_measurement_temperature    86(2)
_cell_measurement_theta_max      25.7
_cell_measurement_theta_min      2.2
_cell_volume                     3630.5(13)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'Bruker BIS (Bruke, 2004)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL 5.1 (Sheldrick,1994)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      86(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'SMART APEXII'
_diffrn_measurement_method       ω
_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  0.0559
_diffrn_reflns_av_sigmaI/netI    0.0752
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            33965
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.80
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.673
_exptl_absorpt_correction_T_max  0.912
_exptl_absorpt_correction_T_min  0.203
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.10 (Bruker, 2003)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.816
_refine_diff_density_min         -2.515
_refine_diff_density_rms         0.148
_refine_ls_extinction_coef       0.00119(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     768
_refine_ls_number_reflns         13279
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0385
_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)+(0.0476P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0901
_refine_ls_wR_factor_ref         0.0997
_reflns_number_gt                9825
_reflns_number_total             13279
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic049174ysi20040624_074118_4.cif
_cod_data_source_block           mn1625
_cod_original_cell_volume        3630.4(13)
_cod_original_formula_sum        'C41.50 H53.50 Pb'
_cod_database_code               4312000
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb 0.657098(16) 0.481720(14) 0.312156(13) 0.02055(8) Uani 1 1 d . . .
C1 C 0.7219(4) 0.5210(4) 0.2221(3) 0.0159(12) Uani 1 1 d . . .
C2 C 0.7857(4) 0.6119(4) 0.2477(3) 0.0166(12) Uani 1 1 d . . .
C3 C 0.8393(4) 0.6384(4) 0.2010(3) 0.0192(13) Uani 1 1 d . . .
H3A H 0.8824 0.6994 0.2175 0.023 Uiso 1 1 calc R . .
C4 C 0.8304(4) 0.5774(4) 0.1315(3) 0.0204(13) Uani 1 1 d . . .
H4A H 0.8667 0.5968 0.1002 0.024 Uiso 1 1 calc R . .
C5 C 0.7680(4) 0.4864(4) 0.1059(3) 0.0192(13) Uani 1 1 d . . .
H5A H 0.7632 0.4441 0.0582 0.023 Uiso 1 1 calc R . .
C6 C 0.7138(4) 0.4594(4) 0.1513(3) 0.0190(13) Uani 1 1 d . . .
C7 C 0.6505(4) 0.3633(4) 0.1316(3) 0.0180(12) Uani 1 1 d . . .
C8 C 0.6995(5) 0.3117(4) 0.1718(3) 0.0208(13) Uani 1 1 d . . .
C9 C 0.6362(5) 0.2259(4) 0.1616(4) 0.0235(13) Uani 1 1 d . . .
H9A H 0.6679 0.1909 0.1890 0.028 Uiso 1 1 calc R . .
C10 C 0.5287(5) 0.1919(4) 0.1123(3) 0.0228(14) Uani 1 1 d . . .
H10A H 0.4865 0.1345 0.1074 0.027 Uiso 1 1 calc R . .
C11 C 0.4807(5) 0.2406(4) 0.0691(4) 0.0230(13) Uani 1 1 d . . .
H11A H 0.4069 0.2157 0.0341 0.028 Uiso 1 1 calc R . .
C12 C 0.5413(4) 0.3257(4) 0.0776(3) 0.0191(13) Uani 1 1 d . . .
C13 C 0.8217(5) 0.3449(4) 0.2179(4) 0.0272(14) Uani 1 1 d . . .
H13A H 0.8450 0.4124 0.2370 0.033 Uiso 1 1 calc R . .
C14 C 0.8791(5) 0.3124(5) 0.1610(4) 0.0357(17) Uani 1 1 d . . .
H14A H 0.8568 0.3326 0.1163 0.054 Uiso 1 1 calc R . .
H14B H 0.8589 0.2463 0.1420 0.054 Uiso 1 1 calc R . .
H14C H 0.9581 0.3377 0.1885 0.054 Uiso 1 1 calc R . .
C15 C 0.8559(5) 0.3167(5) 0.2893(4) 0.0396(18) Uani 1 1 d . . .
H15A H 0.8192 0.3391 0.3247 0.059 Uiso 1 1 calc R . .
H15B H 0.9349 0.3422 0.3169 0.059 Uiso 1 1 calc R . .
H15C H 0.8357 0.2507 0.2722 0.059 Uiso 1 1 calc R . .
C16 C 0.4932(4) 0.3759(4) 0.0255(4) 0.0246(14) Uani 1 1 d . . .
H16A H 0.5302 0.4420 0.0547 0.030 Uiso 1 1 calc R . .
C17 C 0.3723(5) 0.3601(5) 0.0037(4) 0.0356(16) Uani 1 1 d . . .
H17A H 0.3558 0.3773 0.0516 0.053 Uiso 1 1 calc R . .
H17B H 0.3337 0.2961 -0.0271 0.053 Uiso 1 1 calc R . .
H17C H 0.3489 0.3968 -0.0275 0.053 Uiso 1 1 calc R . .
C18 C 0.5181(5) 0.3500(4) -0.0507(4) 0.0321(15) Uani 1 1 d . . .
H18A H 0.4875 0.3826 -0.0837 0.048 Uiso 1 1 calc R . .
H18B H 0.4856 0.2848 -0.0793 0.048 Uiso 1 1 calc R . .
H18C H 0.5971 0.3661 -0.0373 0.048 Uiso 1 1 calc R . .
C19 C 0.7983(4) 0.6737(4) 0.3272(3) 0.0189(13) Uani 1 1 d . . .
C20 C 0.7322(5) 0.7308(4) 0.3350(4) 0.0227(13) Uani 1 1 d . . .
C21 C 0.7407(5) 0.7802(4) 0.4098(4) 0.0275(15) Uani 1 1 d . . .
H21A H 0.6979 0.8199 0.4157 0.033 Uiso 1 1 calc R . .
C22 C 0.8098(5) 0.7732(5) 0.4757(4) 0.0345(16) Uani 1 1 d . . .
H22A H 0.8122 0.8059 0.5263 0.041 Uiso 1 1 calc R . .
C23 C 0.8752(5) 0.7186(5) 0.4681(4) 0.0341(16) Uani 1 1 d . . .
H23A H 0.9242 0.7155 0.5140 0.041 Uiso 1 1 calc R . .
C24 C 0.8714(5) 0.6671(4) 0.3937(4) 0.0243(14) Uani 1 1 d . . .
C25 C 0.6573(5) 0.7419(4) 0.2641(4) 0.0239(14) Uani 1 1 d . . .
H25A H 0.6366 0.6848 0.2185 0.029 Uiso 1 1 calc R . .
C26 C 0.5514(5) 0.7567(4) 0.2720(4) 0.0330(16) Uani 1 1 d . . .
H26A H 0.5139 0.7074 0.2846 0.049 Uiso 1 1 calc R . .
H26B H 0.5042 0.7578 0.2223 0.049 Uiso 1 1 calc R . .
H26C H 0.5683 0.8143 0.3140 0.049 Uiso 1 1 calc R . .
C27 C 0.7151(6) 0.8186(5) 0.2441(4) 0.0363(17) Uani 1 1 d . . .
H27A H 0.7823 0.8088 0.2384 0.054 Uiso 1 1 calc R . .
H27B H 0.7328 0.8762 0.2863 0.054 Uiso 1 1 calc R . .
H27C H 0.6674 0.8199 0.1947 0.054 Uiso 1 1 calc R . .
C28 C 0.9489(5) 0.6118(5) 0.3874(4) 0.0332(16) Uani 1 1 d . . .
H28A H 0.9119 0.5597 0.3366 0.040 Uiso 1 1 calc R . .
C29 C 0.9774(6) 0.5725(5) 0.4523(5) 0.051(2) Uani 1 1 d . . .
H29A H 0.9103 0.5368 0.4535 0.076 Uiso 1 1 calc R . .
H29B H 1.0172 0.6218 0.5030 0.076 Uiso 1 1 calc R . .
H29C H 1.0228 0.5337 0.4421 0.076 Uiso 1 1 calc R . .
C30 C 1.0523(5) 0.6664(5) 0.3837(5) 0.0433(19) Uani 1 1 d . . .
H30A H 1.0330 0.6906 0.3414 0.065 Uiso 1 1 calc R . .
H30B H 1.0975 0.6273 0.3736 0.065 Uiso 1 1 calc R . .
H30C H 1.0930 0.7164 0.4339 0.065 Uiso 1 1 calc R . .
C31 C 0.4970(5) 0.5112(4) 0.2672(4) 0.0224(13) Uani 1 1 d . . .
C32 C 0.4328(5) 0.5211(4) 0.3129(4) 0.0276(14) Uani 1 1 d . . .
H32A H 0.4562 0.5146 0.3628 0.033 Uiso 1 1 calc R . .
C33 C 0.3352(5) 0.5401(4) 0.2870(4) 0.0304(15) Uani 1 1 d . . .
H33A H 0.2936 0.5471 0.3197 0.036 Uiso 1 1 calc R . .
C34 C 0.2977(5) 0.5491(4) 0.2148(4) 0.0226(13) Uani 1 1 d . . .
C35 C 0.3594(5) 0.5382(4) 0.1684(4) 0.0264(14) Uani 1 1 d . . .
H35A H 0.3345 0.5428 0.1179 0.032 Uiso 1 1 calc R . .
C36 C 0.4584(5) 0.5205(4) 0.1951(4) 0.0246(14) Uani 1 1 d . . .
H36A H 0.5003 0.5146 0.1625 0.029 Uiso 1 1 calc R . .
C37 C 0.1910(5) 0.5730(4) 0.1899(4) 0.0306(15) Uani 1 1 d . . .
C38 C 0.0988(5) 0.5068(5) 0.1970(5) 0.0426(19) Uani 1 1 d . . .
H38A H 0.1192 0.5081 0.2512 0.064 Uiso 1 1 calc R . .
H38B H 0.0859 0.4457 0.1615 0.064 Uiso 1 1 calc R . .
H38C H 0.0323 0.5245 0.1828 0.064 Uiso 1 1 calc R . .
C39 C 0.1535(6) 0.5653(5) 0.1020(4) 0.046(2) Uani 1 1 d . . .
H39A H 0.1427 0.5035 0.0687 0.070 Uiso 1 1 calc R . .
H39B H 0.2093 0.6075 0.0945 0.070 Uiso 1 1 calc R . .
H39C H 0.0850 0.5799 0.0874 0.070 Uiso 1 1 calc R . .
C40 C 0.2081(6) 0.6704(5) 0.2395(5) 0.0422(19) Uani 1 1 d . . .
H40A H 0.2325 0.6774 0.2952 0.063 Uiso 1 1 calc R . .
H40B H 0.1395 0.6849 0.2245 0.063 Uiso 1 1 calc R . .
H40C H 0.2634 0.7114 0.2305 0.063 Uiso 1 1 calc R . .
Pb2 Pb 0.451902(16) 0.242123(14) 0.258013(13) 0.02008(8) Uani 1 1 d . . .
C41 C 0.3921(4) 0.1076(4) 0.2778(3) 0.0188(12) Uani 1 1 d . . .
C42 C 0.4195(4) 0.0276(4) 0.2580(3) 0.0198(13) Uani 1 1 d . . .
C43 C 0.3759(5) -0.0451(4) 0.2782(4) 0.0232(13) Uani 1 1 d . . .
H43A H 0.3932 -0.0999 0.2629 0.028 Uiso 1 1 calc R . .
C44 C 0.3084(5) -0.0374(4) 0.3199(4) 0.0303(15) Uani 1 1 d . . .
H44A H 0.2778 -0.0873 0.3323 0.036 Uiso 1 1 calc R . .
C45 C 0.2841(5) 0.0443(4) 0.3445(4) 0.0261(14) Uani 1 1 d . . .
H45A H 0.2406 0.0507 0.3758 0.031 Uiso 1 1 calc R . .
C46 C 0.3243(4) 0.1149(4) 0.3224(3) 0.0206(13) Uani 1 1 d . . .
C47 C 0.3021(5) 0.2047(4) 0.3504(4) 0.0230(13) Uani 1 1 d . . .
C48 C 0.1968(5) 0.2115(4) 0.3165(4) 0.0227(13) Uani 1 1 d . . .
C49 C 0.1801(5) 0.2956(4) 0.3412(4) 0.0312(15) Uani 1 1 d . . .
H49A H 0.1104 0.3018 0.3187 0.037 Uiso 1 1 calc R . .
C50 C 0.2631(6) 0.3702(5) 0.3979(4) 0.0375(17) Uani 1 1 d . . .
H50A H 0.2498 0.4268 0.4136 0.045 Uiso 1 1 calc R . .
C51 C 0.3651(5) 0.3630(4) 0.4318(4) 0.0322(15) Uani 1 1 d . . .
H51A H 0.4211 0.4147 0.4709 0.039 Uiso 1 1 calc R . .
C52 C 0.3871(5) 0.2803(4) 0.4091(4) 0.0254(14) Uani 1 1 d . . .
C53 C 0.1004(5) 0.1295(4) 0.2567(3) 0.0235(13) Uani 1 1 d . . .
H53A H 0.1303 0.0800 0.2364 0.028 Uiso 1 1 calc R . .
C54 C 0.0283(5) 0.0966(4) 0.2979(4) 0.0346(16) Uani 1 1 d . . .
H54A H 0.0720 0.0839 0.3425 0.052 Uiso 1 1 calc R . .
H54B H -0.0297 0.0414 0.2610 0.052 Uiso 1 1 calc R . .
H54C H -0.0039 0.1433 0.3169 0.052 Uiso 1 1 calc R . .
C55 C 0.0341(5) 0.1488(5) 0.1870(4) 0.0336(16) Uani 1 1 d . . .
H55A H 0.0813 0.1692 0.1605 0.050 Uiso 1 1 calc R . .
H55B H 0.0022 0.1960 0.2053 0.050 Uiso 1 1 calc R . .
H55C H -0.0241 0.0936 0.1502 0.050 Uiso 1 1 calc R . .
C56 C 0.4959(5) 0.2712(4) 0.4538(4) 0.0265(14) Uani 1 1 d . . .
H56A H 0.5115 0.2229 0.4169 0.032 Uiso 1 1 calc R . .
C57 C 0.4869(5) 0.2403(5) 0.5218(4) 0.0371(17) Uani 1 1 d . . .
H57A H 0.4260 0.1848 0.5014 0.056 Uiso 1 1 calc R . .
H57B H 0.4745 0.2876 0.5601 0.056 Uiso 1 1 calc R . .
H57C H 0.5546 0.2289 0.5473 0.056 Uiso 1 1 calc R . .
C58 C 0.5920(5) 0.3581(4) 0.4845(4) 0.0329(16) Uani 1 1 d . . .
H58A H 0.5971 0.3767 0.4404 0.049 Uiso 1 1 calc R . .
H58B H 0.6596 0.3466 0.5099 0.049 Uiso 1 1 calc R . .
H58C H 0.5802 0.4062 0.5225 0.049 Uiso 1 1 calc R . .
C59 C 0.5037(4) 0.0179(4) 0.2205(3) 0.0182(12) Uani 1 1 d . . .
C60 C 0.4774(4) -0.0287(4) 0.1429(4) 0.0200(13) Uani 1 1 d . . .
C61 C 0.5585(5) -0.0391(4) 0.1125(4) 0.0229(13) Uani 1 1 d . . .
H61A H 0.5391 -0.0717 0.0582 0.027 Uiso 1 1 calc R . .
C62 C 0.6670(5) -0.0021(4) 0.1610(4) 0.0253(14) Uani 1 1 d . . .
H62A H 0.7220 -0.0084 0.1398 0.030 Uiso 1 1 calc R . .
C63 C 0.6954(5) 0.0442(4) 0.2403(4) 0.0234(14) Uani 1 1 d . . .
H63A H 0.7700 0.0688 0.2735 0.028 Uiso 1 1 calc R . .
C64 C 0.6150(5) 0.0552(4) 0.2720(4) 0.0239(14) Uani 1 1 d . . .
C65 C 0.3580(4) -0.0764(4) 0.0876(3) 0.0212(13) Uani 1 1 d . . .
H65A H 0.3111 -0.0534 0.1155 0.025 Uiso 1 1 calc R . .
C66 C 0.3290(5) -0.0586(4) 0.0104(4) 0.0260(14) Uani 1 1 d . . .
H66A H 0.3470 0.0067 0.0215 0.039 Uiso 1 1 calc R . .
H66B H 0.2510 -0.0870 -0.0200 0.039 Uiso 1 1 calc R . .
H66C H 0.3704 -0.0840 -0.0199 0.039 Uiso 1 1 calc R . .
C67 C 0.3304(5) -0.1795(4) 0.0699(4) 0.0309(15) Uani 1 1 d . . .
H67A H 0.3483 -0.1910 0.1194 0.046 Uiso 1 1 calc R . .
H67B H 0.3727 -0.2044 0.0402 0.046 Uiso 1 1 calc R . .
H67C H 0.2525 -0.2084 0.0389 0.046 Uiso 1 1 calc R . .
C68 C 0.6487(5) 0.1012(4) 0.3605(4) 0.0283(15) Uani 1 1 d . . .
H68A H 0.5832 0.1149 0.3694 0.034 Uiso 1 1 calc R . .
C69 C 0.7386(6) 0.1902(5) 0.3963(5) 0.054(2) Uani 1 1 d . . .
H69A H 0.7547 0.2150 0.4529 0.081 Uiso 1 1 calc R . .
H69B H 0.7153 0.2327 0.3719 0.081 Uiso 1 1 calc R . .
H69C H 0.8040 0.1805 0.3872 0.081 Uiso 1 1 calc R . .
C70 C 0.6763(7) 0.0368(5) 0.4029(4) 0.051(2) Uani 1 1 d . . .
H70A H 0.6974 0.0674 0.4595 0.076 Uiso 1 1 calc R . .
H70B H 0.7368 0.0177 0.3924 0.076 Uiso 1 1 calc R . .
H70C H 0.6126 -0.0163 0.3841 0.076 Uiso 1 1 calc R . .
C71 C 0.2955(4) 0.2167(4) 0.1594(3) 0.0195(13) Uani 1 1 d . . .
C72 C 0.2397(4) 0.1309(4) 0.1006(3) 0.0216(13) Uani 1 1 d . . .
H72A H 0.2612 0.0802 0.1073 0.026 Uiso 1 1 calc R . .
C73 C 0.1538(5) 0.1187(4) 0.0329(4) 0.0246(14) Uani 1 1 d . . .
H73A H 0.1192 0.0601 -0.0061 0.030 Uiso 1 1 calc R . .
C74 C 0.1177(4) 0.1908(4) 0.0211(4) 0.0220(13) Uani 1 1 d . . .
C75 C 0.1713(5) 0.2749(4) 0.0804(4) 0.0250(14) Uani 1 1 d . . .
H75A H 0.1475 0.3252 0.0752 0.030 Uiso 1 1 calc R . .
C76 C 0.2580(5) 0.2873(4) 0.1465(4) 0.0228(13) Uani 1 1 d . . .
H76A H 0.2934 0.3464 0.1847 0.027 Uiso 1 1 calc R . .
C77 C 0.0263(5) 0.1760(4) -0.0548(4) 0.0281(14) Uani 1 1 d . . .
C78 C -0.0712(5) 0.0940(4) -0.0741(4) 0.0320(16) Uani 1 1 d . . .
H78A H -0.0998 0.1045 -0.0317 0.048 Uiso 1 1 calc R . .
H78B H -0.0476 0.0397 -0.0795 0.048 Uiso 1 1 calc R . .
H78C H -0.1283 0.0855 -0.1235 0.048 Uiso 1 1 calc R . .
C79 C -0.0158(5) 0.2573(5) -0.0515(4) 0.0395(18) Uani 1 1 d . . .
H79A H 0.0446 0.3109 -0.0390 0.059 Uiso 1 1 calc R . .
H79B H -0.0476 0.2677 -0.0108 0.059 Uiso 1 1 calc R . .
H79C H -0.0714 0.2457 -0.1025 0.059 Uiso 1 1 calc R . .
C80 C 0.0688(6) 0.1574(5) -0.1229(4) 0.0427(19) Uani 1 1 d . . .
H80A H 0.1309 0.2088 -0.1119 0.064 Uiso 1 1 calc R . .
H80B H 0.0108 0.1487 -0.1719 0.064 Uiso 1 1 calc R . .
H80C H 0.0917 0.1028 -0.1282 0.064 Uiso 1 1 calc R . .
C81 C 1.0413(7) 0.8812(5) 0.3516(5) 0.052(2) Uani 1 1 d . . .
H81A H 1.0991 0.8545 0.3461 0.078 Uiso 1 1 calc R . .
H81B H 1.0360 0.9227 0.3225 0.078 Uiso 1 1 calc R . .
H81C H 0.9718 0.8332 0.3305 0.078 Uiso 1 1 calc R . .
C82 C 1.0672(6) 0.9322(6) 0.4372(5) 0.052(2) Uani 1 1 d . . .
H82A H 1.0721 0.8888 0.4651 0.062 Uiso 1 1 calc R . .
H82B H 1.1403 0.9768 0.4581 0.062 Uiso 1 1 calc R . .
C83 C 0.9909(6) 0.9808(5) 0.4577(4) 0.0445(19) Uani 1 1 d . . .
H83A H 0.9946 1.0307 0.4368 0.053 Uiso 1 1 calc R . .
H83C H 0.9161 0.9386 0.4303 0.053 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'
Pb Pb -3.3944 10.1111 '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
C31 Pb1 C1 94.53(19) . . ?
C6 C1 C2 120.0(5) . . ?
C6 C1 Pb1 124.3(4) . . ?
C2 C1 Pb1 115.1(4) . . ?
C3 C2 C1 118.8(5) . . ?
C3 C2 C19 123.4(5) . . ?
C1 C2 C19 117.7(5) . . ?
C4 C3 C2 120.7(5) . . ?
C4 C3 H3A 119.6 . . ?
C2 C3 H3A 119.6 . . ?
C3 C4 C5 120.9(5) . . ?
C3 C4 H4A 119.6 . . ?
C5 C4 H4A 119.6 . . ?
C6 C5 C4 119.0(5) . . ?
C6 C5 H5A 120.5 . . ?
C4 C5 H5A 120.5 . . ?
C5 C6 C1 120.7(5) . . ?
C5 C6 C7 123.1(5) . . ?
C1 C6 C7 116.1(5) . . ?
C8 C7 C12 119.9(5) . . ?
C8 C7 C6 118.4(5) . . ?
C12 C7 C6 121.5(5) . . ?
C9 C8 C7 118.8(5) . . ?
C9 C8 C13 121.0(5) . . ?
C7 C8 C13 119.8(5) . . ?
C10 C9 C8 120.8(6) . . ?
C10 C9 H9A 119.6 . . ?
C8 C9 H9A 119.6 . . ?
C9 C10 C11 120.9(5) . . ?
C9 C10 H10A 119.6 . . ?
C11 C10 H10A 119.6 . . ?
C12 C11 C10 119.8(6) . . ?
C12 C11 H11A 120.1 . . ?
C10 C11 H11A 120.1 . . ?
C11 C12 C7 119.6(5) . . ?
C11 C12 C16 120.3(5) . . ?
C7 C12 C16 120.0(5) . . ?
C8 C13 C15 114.1(5) . . ?
C8 C13 C14 108.3(5) . . ?
C15 C13 C14 111.3(5) . . ?
C8 C13 H13A 107.6 . . ?
C15 C13 H13A 107.6 . . ?
C14 C13 H13A 107.6 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C12 114.7(5) . . ?
C17 C16 C18 108.8(5) . . ?
C12 C16 C18 109.9(5) . . ?
C17 C16 H16A 107.7 . . ?
C12 C16 H16A 107.7 . . ?
C18 C16 H16A 107.7 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C24 C19 C20 120.9(5) . . ?
C24 C19 C2 117.7(5) . . ?
C20 C19 C2 121.2(5) . . ?
C21 C20 C19 118.6(6) . . ?
C21 C20 C25 120.1(5) . . ?
C19 C20 C25 121.3(5) . . ?
C22 C21 C20 121.6(6) . . ?
C22 C21 H21A 119.2 . . ?
C20 C21 H21A 119.2 . . ?
C23 C22 C21 119.8(6) . . ?
C23 C22 H22A 120.1 . . ?
C21 C22 H22A 120.1 . . ?
C22 C23 C24 121.6(6) . . ?
C22 C23 H23A 119.2 . . ?
C24 C23 H23A 119.2 . . ?
C19 C24 C23 117.6(6) . . ?
C19 C24 C28 122.0(5) . . ?
C23 C24 C28 120.3(6) . . ?
C20 C25 C27 111.3(5) . . ?
C20 C25 C26 114.1(5) . . ?
C27 C25 C26 109.3(5) . . ?
C20 C25 H25A 107.3 . . ?
C27 C25 H25A 107.3 . . ?
C26 C25 H25A 107.3 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 C29 114.0(6) . . ?
C24 C28 C30 110.9(5) . . ?
C29 C28 C30 110.3(6) . . ?
C24 C28 H28A 107.1 . . ?
C29 C28 H28A 107.1 . . ?
C30 C28 H28A 107.1 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C36 C31 C32 116.8(5) . . ?
C36 C31 Pb1 122.9(4) . . ?
C32 C31 Pb1 120.4(4) . . ?
C33 C32 C31 121.3(6) . . ?
C33 C32 H32A 119.3 . . ?
C31 C32 H32A 119.3 . . ?
C34 C33 C32 121.3(6) . . ?
C34 C33 H33A 119.4 . . ?
C32 C33 H33A 119.4 . . ?
C33 C34 C35 118.1(5) . . ?
C33 C34 C37 119.3(5) . . ?
C35 C34 C37 122.6(6) . . ?
C34 C35 C36 120.6(6) . . ?
C34 C35 H35A 119.7 . . ?
C36 C35 H35A 119.7 . . ?
C31 C36 C35 121.9(6) . . ?
C31 C36 H36A 119.0 . . ?
C35 C36 H36A 119.0 . . ?
C40 C37 C38 111.3(6) . . ?
C40 C37 C34 109.6(5) . . ?
C38 C37 C34 110.7(5) . . ?
C40 C37 C39 107.7(6) . . ?
C38 C37 C39 106.3(6) . . ?
C34 C37 C39 111.2(5) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C71 Pb2 C41 94.09(19) . . ?
C42 C41 C46 118.2(5) . . ?
C42 C41 Pb2 130.1(4) . . ?
C46 C41 Pb2 111.5(4) . . ?
C41 C42 C43 120.6(5) . . ?
C41 C42 C59 122.1(5) . . ?
C43 C42 C59 117.1(5) . . ?
C44 C43 C42 120.3(6) . . ?
C44 C43 H43A 119.9 . . ?
C42 C43 H43A 119.9 . . ?
C43 C44 C45 120.3(6) . . ?
C43 C44 H44A 119.8 . . ?
C45 C44 H44A 119.8 . . ?
C46 C45 C44 119.3(5) . . ?
C46 C45 H45A 120.4 . . ?
C44 C45 H45A 120.4 . . ?
C45 C46 C41 121.2(5) . . ?
C45 C46 C47 120.2(5) . . ?
C41 C46 C47 118.5(5) . . ?
C52 C47 C48 121.0(5) . . ?
C52 C47 C46 119.5(5) . . ?
C48 C47 C46 119.5(5) . . ?
C49 C48 C47 118.0(6) . . ?
C49 C48 C53 119.4(5) . . ?
C47 C48 C53 122.5(5) . . ?
C50 C49 C48 121.4(6) . . ?
C50 C49 H49A 119.3 . . ?
C48 C49 H49A 119.3 . . ?
C51 C50 C49 120.5(6) . . ?
C51 C50 H50A 119.8 . . ?
C49 C50 H50A 119.8 . . ?
C50 C51 C52 120.8(6) . . ?
C50 C51 H51A 119.6 . . ?
C52 C51 H51A 119.6 . . ?
C51 C52 C47 118.3(6) . . ?
C51 C52 C56 119.8(6) . . ?
C47 C52 C56 121.5(5) . . ?
C55 C53 C54 110.3(5) . . ?
C55 C53 C48 113.3(5) . . ?
C54 C53 C48 109.3(5) . . ?
C55 C53 H53A 107.9 . . ?
C54 C53 H53A 107.9 . . ?
C48 C53 H53A 107.9 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C52 C56 C57 109.6(5) . . ?
C52 C56 C58 113.7(5) . . ?
C57 C56 C58 110.4(5) . . ?
C52 C56 H56A 107.6 . . ?
C57 C56 H56A 107.6 . . ?
C58 C56 H56A 107.6 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C60 C59 C64 120.1(5) . . ?
C60 C59 C42 123.2(5) . . ?
C64 C59 C42 116.6(5) . . ?
C59 C60 C61 120.6(5) . . ?
C59 C60 C65 121.1(5) . . ?
C61 C60 C65 118.2(5) . . ?
C62 C61 C60 120.4(6) . . ?
C62 C61 H61A 119.8 . . ?
C60 C61 H61A 119.8 . . ?
C63 C62 C61 119.9(5) . . ?
C63 C62 H62A 120.0 . . ?
C61 C62 H62A 120.0 . . ?
C62 C63 C64 120.6(5) . . ?
C62 C63 H63A 119.7 . . ?
C64 C63 H63A 119.7 . . ?
C63 C64 C59 118.4(5) . . ?
C63 C64 C68 119.3(5) . . ?
C59 C64 C68 122.2(5) . . ?
C66 C65 C60 113.9(5) . . ?
C66 C65 C67 109.4(5) . . ?
C60 C65 C67 110.2(5) . . ?
C66 C65 H65A 107.7 . . ?
C60 C65 H65A 107.7 . . ?
C67 C65 H65A 107.7 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C69 C68 C70 111.2(6) . . ?
C69 C68 C64 114.9(6) . . ?
C70 C68 C64 110.6(5) . . ?
C69 C68 H68A 106.5 . . ?
C70 C68 H68A 106.5 . . ?
C64 C68 H68A 106.5 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C76 C71 C72 116.0(5) . . ?
C76 C71 Pb2 121.4(4) . . ?
C72 C71 Pb2 121.9(4) . . ?
C73 C72 C71 121.6(5) . . ?
C73 C72 H72A 119.2 . . ?
C71 C72 H72A 119.2 . . ?
C72 C73 C74 121.4(6) . . ?
C72 C73 H73A 119.3 . . ?
C74 C73 H73A 119.3 . . ?
C75 C74 C73 116.6(6) . . ?
C75 C74 C77 123.2(5) . . ?
C73 C74 C77 120.1(5) . . ?
C76 C75 C74 121.9(6) . . ?
C76 C75 H75A 119.0 . . ?
C74 C75 H75A 119.0 . . ?
C75 C76 C71 122.4(6) . . ?
C75 C76 H76A 118.8 . . ?
C71 C76 H76A 118.8 . . ?
C74 C77 C79 112.7(5) . . ?
C74 C77 C78 111.2(5) . . ?
C79 C77 C78 107.4(5) . . ?
C74 C77 C80 109.0(5) . . ?
C79 C77 C80 108.3(5) . . ?
C78 C77 C80 108.1(5) . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C77 C80 H80A 109.5 . . ?
C77 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C77 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C82 C81 H81A 109.5 . . ?
C82 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C82 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C83 C82 C81 117.8(7) . . ?
C83 C82 H82A 107.8 . . ?
C81 C82 H82A 107.8 . . ?
C83 C82 H82B 107.8 . . ?
C81 C82 H82B 107.8 . . ?
H82A C82 H82B 107.2 . . ?
C83 C83 C82 116.8(9) 2_776 . ?
C83 C83 H83A 108.1 2_776 . ?
C82 C83 H83A 108.1 . . ?
C83 C83 H83C 108.1 2_776 . ?
C82 C83 H83C 108.1 . . ?
H83A C83 H83C 107.3 . . ?
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
Pb1 C31 2.275(6) . ?
Pb1 C1 2.311(5) . ?
C1 C6 1.396(8) . ?
C1 C2 1.412(7) . ?
C2 C3 1.398(7) . ?
C2 C19 1.506(8) . ?
C3 C4 1.371(8) . ?
C3 H3A 0.9500 . ?
C4 C5 1.408(8) . ?
C4 H4A 0.9500 . ?
C5 C6 1.384(7) . ?
C5 H5A 0.9500 . ?
C6 C7 1.498(8) . ?
C7 C8 1.410(8) . ?
C7 C12 1.420(8) . ?
C8 C9 1.405(8) . ?
C8 C13 1.523(8) . ?
C9 C10 1.375(8) . ?
C9 H9A 0.9500 . ?
C10 C11 1.400(8) . ?
C10 H10A 0.9500 . ?
C11 C12 1.391(8) . ?
C11 H11A 0.9500 . ?
C12 C16 1.528(8) . ?
C13 C15 1.524(8) . ?
C13 C14 1.544(9) . ?
C13 H13A 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.509(8) . ?
C16 C18 1.547(8) . ?
C16 H16A 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C24 1.405(8) . ?
C19 C20 1.412(8) . ?
C20 C21 1.386(8) . ?
C20 C25 1.511(8) . ?
C21 C22 1.376(9) . ?
C21 H21A 0.9500 . ?
C22 C23 1.375(9) . ?
C22 H22A 0.9500 . ?
C23 C24 1.412(9) . ?
C23 H23A 0.9500 . ?
C24 C28 1.513(8) . ?
C25 C27 1.527(8) . ?
C25 C26 1.536(8) . ?
C25 H25A 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.523(9) . ?
C28 C30 1.525(9) . ?
C28 H28A 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C36 1.380(8) . ?
C31 C32 1.394(8) . ?
C32 C33 1.392(8) . ?
C32 H32A 0.9500 . ?
C33 C34 1.376(9) . ?
C33 H33A 0.9500 . ?
C34 C35 1.379(8) . ?
C34 C37 1.539(8) . ?
C35 C36 1.399(8) . ?
C35 H35A 0.9500 . ?
C36 H36A 0.9500 . ?
C37 C40 1.528(9) . ?
C37 C38 1.533(8) . ?
C37 C39 1.560(10) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
Pb2 C71 2.251(6) . ?
Pb2 C41 2.332(5) . ?
C41 C42 1.397(8) . ?
C41 C46 1.417(8) . ?
C42 C43 1.405(8) . ?
C42 C59 1.516(7) . ?
C43 C44 1.373(8) . ?
C43 H43A 0.9500 . ?
C44 C45 1.410(8) . ?
C44 H44A 0.9500 . ?
C45 C46 1.385(8) . ?
C45 H45A 0.9500 . ?
C46 C47 1.523(8) . ?
C47 C52 1.416(9) . ?
C47 C48 1.418(8) . ?
C48 C49 1.397(8) . ?
C48 C53 1.538(8) . ?
C49 C50 1.384(9) . ?
C49 H49A 0.9500 . ?
C50 C51 1.382(9) . ?
C50 H50A 0.9500 . ?
C51 C52 1.405(8) . ?
C51 H51A 0.9500 . ?
C52 C56 1.525(8) . ?
C53 C55 1.516(8) . ?
C53 C54 1.519(8) . ?
C53 H53A 1.0000 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C57 1.534(9) . ?
C56 C58 1.541(8) . ?
C56 H56A 1.0000 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C60 1.362(8) . ?
C59 C64 1.427(8) . ?
C60 C61 1.394(8) . ?
C60 C65 1.539(8) . ?
C61 C62 1.383(8) . ?
C61 H61A 0.9500 . ?
C62 C63 1.383(9) . ?
C62 H62A 0.9500 . ?
C63 C64 1.402(8) . ?
C63 H63A 0.9500 . ?
C64 C68 1.526(9) . ?
C65 C66 1.527(8) . ?
C65 C67 1.549(8) . ?
C65 H65A 1.0000 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 C69 1.513(9) . ?
C68 C70 1.521(9) . ?
C68 H68A 1.0000 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 C76 1.387(8) . ?
C71 C72 1.408(8) . ?
C72 C73 1.393(8) . ?
C72 H72A 0.9500 . ?
C73 C74 1.396(8) . ?
C73 H73A 0.9500 . ?
C74 C75 1.391(8) . ?
C74 C77 1.522(8) . ?
C75 C76 1.379(8) . ?
C75 H75A 0.9500 . ?
C76 H76A 0.9500 . ?
C77 C79 1.524(9) . ?
C77 C78 1.542(8) . ?
C77 C80 1.543(9) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 C82 1.507(10) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 C83 1.489(10) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 C83 1.481(13) 2_776 ?
C83 H83A 0.9900 . ?
C83 H83C 0.9900 . ?
