#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:51:24 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179158 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/19/4311998.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_4311998
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         'C76 H106 Br2 Pb2, 2(C7 H8)'
_chemical_formula_sum            'C90 H122 Br2 Pb2'
_chemical_formula_weight         1778.08
_chemical_name_common            '[Ar#PbBr]2.2toluene'
_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                100.245(7)
_cell_angle_beta                 94.306(6)
_cell_angle_gamma                97.848(7)
_cell_formula_units_Z            2
_cell_length_a                   14.230(2)
_cell_length_b                   14.791(3)
_cell_length_c                   20.433(4)
_cell_measurement_reflns_used    984
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      20.0
_cell_measurement_theta_min      2.6
_cell_volume                     4170.6(13)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART 5.054 (Bruker, 2003)'
_computing_data_reduction        'SAINT 6.45A (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART 1000'
_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  0.0411
_diffrn_reflns_av_sigmaI/netI    0.0536
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            47264
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.42
_diffrn_standards_decay_%        <0.1
_exptl_absorpt_coefficient_mu    5.031
_exptl_absorpt_correction_T_max  0.689
_exptl_absorpt_correction_T_min  0.323
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.10 (Sheldrick, 2004)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.064
_refine_diff_density_min         -0.989
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     'omitted 0,0,1'
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     877
_refine_ls_number_reflns         19091
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0343
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0375P)²+8.7966P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0747
_refine_ls_wR_factor_ref         0.0869
_reflns_number_gt                13702
_reflns_number_total             19091
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic049174ysi20040624_074118_2.cif
_cod_data_source_block           mn1608
_cod_original_cell_volume        4170.8(13)
_cod_database_code               4311998
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 0.652029(11) 0.070318(12) 0.784575(9) 0.01796(5) Uani 1 1 d . . .
Pb2 Pb 0.747514(11) -0.152573(12) 0.661106(9) 0.01578(5) Uani 1 1 d . . .
Br1 Br 0.73853(3) 0.04436(3) 0.65873(2) 0.01917(10) Uani 1 1 d . . .
Br2 Br 0.65817(3) -0.12650(3) 0.78308(2) 0.01978(10) Uani 1 1 d . . .
C1 C 0.7864(3) 0.1561(3) 0.8516(2) 0.0162(9) Uani 1 1 d . . .
C2 C 0.7706(3) 0.2488(3) 0.8697(2) 0.0157(9) Uani 1 1 d . . .
C3 C 0.8386(3) 0.3147(3) 0.9116(3) 0.0229(11) Uani 1 1 d . . .
H3A H 0.8274 0.3772 0.9225 0.027 Uiso 1 1 calc R . .
C4 C 0.9226(3) 0.2903(3) 0.9375(3) 0.0225(11) Uani 1 1 d . . .
H4A H 0.9690 0.3357 0.9656 0.027 Uiso 1 1 calc R . .
C5 C 0.9378(3) 0.1983(3) 0.9216(2) 0.0185(10) Uani 1 1 d . . .
H5A H 0.9938 0.1806 0.9406 0.022 Uiso 1 1 calc R . .
C6 C 0.8715(3) 0.1310(3) 0.8777(2) 0.0152(9) Uani 1 1 d . . .
C7 C 0.6763(3) 0.2743(3) 0.8476(2) 0.0170(10) Uani 1 1 d . . .
C8 C 0.6007(3) 0.2668(3) 0.8885(3) 0.0211(10) Uani 1 1 d . . .
C9 C 0.5115(3) 0.2867(3) 0.8663(3) 0.0220(11) Uani 1 1 d . . .
H9A H 0.4610 0.2817 0.8939 0.026 Uiso 1 1 calc R . .
C10 C 0.4944(3) 0.3137(3) 0.8050(3) 0.0183(10) Uani 1 1 d . . .
C11 C 0.5695(3) 0.3198(3) 0.7648(3) 0.0183(10) Uani 1 1 d . . .
H11A H 0.5586 0.3363 0.7223 0.022 Uiso 1 1 calc R . .
C12 C 0.6609(3) 0.3024(3) 0.7856(2) 0.0163(10) Uani 1 1 d . . .
C13 C 0.6120(4) 0.2364(4) 0.9555(3) 0.0279(12) Uani 1 1 d . . .
H13A H 0.6764 0.2173 0.9610 0.034 Uiso 1 1 calc R . .
C14 C 0.5365(5) 0.1531(4) 0.9594(3) 0.0425(15) Uani 1 1 d . . .
H14A H 0.5393 0.1021 0.9220 0.064 Uiso 1 1 calc R . .
H14B H 0.4730 0.1717 0.9569 0.064 Uiso 1 1 calc R . .
H14C H 0.5491 0.1323 1.0017 0.064 Uiso 1 1 calc R . .
C15 C 0.6059(5) 0.3167(4) 1.0131(3) 0.0435(16) Uani 1 1 d . . .
H15A H 0.6592 0.3667 1.0144 0.065 Uiso 1 1 calc R . .
H15B H 0.6091 0.2943 1.0555 0.065 Uiso 1 1 calc R . .
H15C H 0.5455 0.3403 1.0064 0.065 Uiso 1 1 calc R . .
C16 C 0.3942(3) 0.3326(3) 0.7832(3) 0.0233(11) Uani 1 1 d . . .
C17 C 0.3665(4) 0.4112(4) 0.8344(3) 0.0345(14) Uani 1 1 d . . .
H17A H 0.4083 0.4695 0.8338 0.052 Uiso 1 1 calc R . .
H17B H 0.3734 0.3960 0.8791 0.052 Uiso 1 1 calc R . .
H17C H 0.3002 0.4183 0.8230 0.052 Uiso 1 1 calc R . .
C18 C 0.3878(4) 0.3582(4) 0.7144(3) 0.0364(14) Uani 1 1 d . . .
H18A H 0.4335 0.4143 0.7147 0.055 Uiso 1 1 calc R . .
H18B H 0.3231 0.3700 0.7027 0.055 Uiso 1 1 calc R . .
H18C H 0.4027 0.3069 0.6813 0.055 Uiso 1 1 calc R . .
C19 C 0.3211(4) 0.2434(4) 0.7792(3) 0.0323(13) Uani 1 1 d . . .
H19A H 0.2568 0.2561 0.7673 0.048 Uiso 1 1 calc R . .
H19B H 0.3237 0.2240 0.8226 0.048 Uiso 1 1 calc R . .
H19C H 0.3365 0.1937 0.7450 0.048 Uiso 1 1 calc R . .
C20 C 0.7427(3) 0.3188(3) 0.7426(3) 0.0206(10) Uani 1 1 d . . .
H20A H 0.7895 0.2766 0.7514 0.025 Uiso 1 1 calc R . .
C21 C 0.7117(4) 0.2979(4) 0.6670(3) 0.0283(12) Uani 1 1 d . . .
H21A H 0.6732 0.2360 0.6545 0.042 Uiso 1 1 calc R . .
H21B H 0.7683 0.2996 0.6424 0.042 Uiso 1 1 calc R . .
H21C H 0.6738 0.3446 0.6558 0.042 Uiso 1 1 calc R . .
C22 C 0.7936(4) 0.4187(3) 0.7638(3) 0.0282(12) Uani 1 1 d . . .
H22A H 0.8185 0.4297 0.8110 0.042 Uiso 1 1 calc R . .
H22B H 0.7485 0.4616 0.7575 0.042 Uiso 1 1 calc R . .
H22C H 0.8464 0.4288 0.7365 0.042 Uiso 1 1 calc R . .
C23 C 0.8908(3) 0.0322(3) 0.8653(2) 0.0148(9) Uani 1 1 d . . .
C24 C 0.8608(3) -0.0269(3) 0.9094(2) 0.0176(10) Uani 1 1 d . . .
C25 C 0.8767(3) -0.1185(3) 0.8961(2) 0.0180(10) Uani 1 1 d . . .
H25A H 0.8558 -0.1582 0.9256 0.022 Uiso 1 1 calc R . .
C26 C 0.9222(3) -0.1552(3) 0.8410(2) 0.0153(9) Uani 1 1 d . . .
C27 C 0.9547(3) -0.0941(3) 0.8002(2) 0.0168(10) Uani 1 1 d . . .
H27A H 0.9881 -0.1166 0.7636 0.020 Uiso 1 1 calc R . .
C28 C 0.9404(3) -0.0018(3) 0.8105(2) 0.0154(9) Uani 1 1 d . . .
C29 C 0.8125(3) 0.0076(3) 0.9712(2) 0.0185(10) Uani 1 1 d . . .
H29A H 0.8129 0.0760 0.9747 0.022 Uiso 1 1 calc R . .
C30 C 0.7086(4) -0.0389(4) 0.9655(3) 0.0357(14) Uani 1 1 d . . .
H30A H 0.6724 -0.0214 0.9281 0.054 Uiso 1 1 calc R . .
H30B H 0.6809 -0.0184 1.0070 0.054 Uiso 1 1 calc R . .
H30C H 0.7059 -0.1065 0.9575 0.054 Uiso 1 1 calc R . .
C31 C 0.8678(4) -0.0072(4) 1.0347(3) 0.0345(13) Uani 1 1 d . . .
H31A H 0.9339 0.0235 1.0376 0.052 Uiso 1 1 calc R . .
H31B H 0.8669 -0.0740 1.0331 0.052 Uiso 1 1 calc R . .
H31C H 0.8381 0.0193 1.0739 0.052 Uiso 1 1 calc R . .
C32 C 0.9332(4) -0.2587(3) 0.8286(3) 0.0219(11) Uani 1 1 d . . .
C33 C 0.8354(4) -0.3176(4) 0.8244(3) 0.0409(16) Uani 1 1 d . . .
H33A H 0.8424 -0.3835 0.8170 0.061 Uiso 1 1 calc R . .
H33B H 0.7941 -0.3059 0.7872 0.061 Uiso 1 1 calc R . .
H33C H 0.8070 -0.3011 0.8662 0.061 Uiso 1 1 calc R . .
C34 C 0.9977(5) -0.2778(4) 0.8871(3) 0.0425(16) Uani 1 1 d . . .
H34A H 1.0050 -0.3437 0.8792 0.064 Uiso 1 1 calc R . .
H34B H 0.9686 -0.2624 0.9288 0.064 Uiso 1 1 calc R . .
H34C H 1.0604 -0.2395 0.8906 0.064 Uiso 1 1 calc R . .
C35 C 0.9768(4) -0.2891(3) 0.7633(3) 0.0243(11) Uani 1 1 d . . .
H35A H 0.9818 -0.3554 0.7575 0.036 Uiso 1 1 calc R . .
H35B H 1.0404 -0.2532 0.7651 0.036 Uiso 1 1 calc R . .
H35C H 0.9360 -0.2782 0.7256 0.036 Uiso 1 1 calc R . .
C36 C 0.9835(3) 0.0642(3) 0.7672(2) 0.0188(10) Uani 1 1 d . . .
H36A H 0.9397 0.1110 0.7635 0.023 Uiso 1 1 calc R . .
C37 C 0.9977(3) 0.0178(4) 0.6968(3) 0.0232(11) Uani 1 1 d . . .
H37A H 0.9393 -0.0239 0.6765 0.035 Uiso 1 1 calc R . .
H37B H 1.0507 -0.0180 0.6986 0.035 Uiso 1 1 calc R . .
H37C H 1.0124 0.0655 0.6698 0.035 Uiso 1 1 calc R . .
C38 C 1.0807(3) 0.1170(4) 0.8017(3) 0.0295(12) Uani 1 1 d . . .
H38A H 1.0721 0.1512 0.8460 0.044 Uiso 1 1 calc R . .
H38B H 1.1070 0.1608 0.7745 0.044 Uiso 1 1 calc R . .
H38C H 1.1247 0.0725 0.8065 0.044 Uiso 1 1 calc R . .
C39 C 0.6265(3) -0.2190(3) 0.5749(2) 0.0136(9) Uani 1 1 d . . .
C40 C 0.6684(3) -0.2640(3) 0.5214(2) 0.0145(9) Uani 1 1 d . . .
C41 C 0.6125(3) -0.3120(3) 0.4630(2) 0.0168(10) Uani 1 1 d . . .
H41A H 0.6422 -0.3426 0.4270 0.020 Uiso 1 1 calc R . .
C42 C 0.5146(3) -0.3151(3) 0.4572(2) 0.0181(10) Uani 1 1 d . . .
H42A H 0.4770 -0.3466 0.4172 0.022 Uiso 1 1 calc R . .
C43 C 0.4719(3) -0.2717(3) 0.5107(2) 0.0181(10) Uani 1 1 d . . .
H43A H 0.4046 -0.2744 0.5069 0.022 Uiso 1 1 calc R . .
C44 C 0.5260(3) -0.2236(3) 0.5702(2) 0.0145(9) Uani 1 1 d . . .
C45 C 0.4745(3) -0.1881(3) 0.6289(2) 0.0138(9) Uani 1 1 d . . .
C46 C 0.4521(3) -0.2475(3) 0.6741(2) 0.0161(9) Uani 1 1 d . . .
C47 C 0.4047(3) -0.2148(3) 0.7284(2) 0.0175(10) Uani 1 1 d . . .
H47A H 0.3878 -0.2553 0.7583 0.021 Uiso 1 1 calc R . .
C48 C 0.3810(3) -0.1253(3) 0.7412(2) 0.0173(10) Uani 1 1 d . . .
C49 C 0.4024(3) -0.0691(3) 0.6941(2) 0.0173(10) Uani 1 1 d . . .
H49A H 0.3859 -0.0083 0.7010 0.021 Uiso 1 1 calc R . .
C50 C 0.4465(3) -0.0989(3) 0.6381(2) 0.0140(9) Uani 1 1 d . . .
C51 C 0.4769(3) -0.3456(3) 0.6641(3) 0.0221(11) Uani 1 1 d . . .
H51A H 0.5299 -0.3476 0.6346 0.026 Uiso 1 1 calc R . .
C52 C 0.5122(4) -0.3737(3) 0.7296(3) 0.0265(12) Uani 1 1 d . . .
H52A H 0.5628 -0.3253 0.7542 0.040 Uiso 1 1 calc R . .
H52B H 0.5372 -0.4326 0.7192 0.040 Uiso 1 1 calc R . .
H52C H 0.4590 -0.3812 0.7570 0.040 Uiso 1 1 calc R . .
C53 C 0.3922(4) -0.4158(4) 0.6279(3) 0.0323(13) Uani 1 1 d . . .
H53A H 0.3736 -0.3996 0.5848 0.049 Uiso 1 1 calc R . .
H53B H 0.3385 -0.4146 0.6552 0.049 Uiso 1 1 calc R . .
H53C H 0.4101 -0.4782 0.6204 0.049 Uiso 1 1 calc R . .
C54 C 0.3353(4) -0.0907(3) 0.8048(2) 0.0227(11) Uani 1 1 d . . .
C55 C 0.3292(5) 0.0118(4) 0.8160(4) 0.0503(18) Uani 1 1 d . . .
H55A H 0.2873 0.0246 0.7796 0.076 Uiso 1 1 calc R . .
H55B H 0.3930 0.0470 0.8170 0.076 Uiso 1 1 calc R . .
H55C H 0.3034 0.0303 0.8587 0.076 Uiso 1 1 calc R . .
C56 C 0.4017(7) -0.1038(6) 0.8661(4) 0.076(3) Uani 1 1 d . . .
H56A H 0.3764 -0.0783 0.9076 0.114 Uiso 1 1 calc R . .
H56B H 0.4661 -0.0710 0.8649 0.114 Uiso 1 1 calc R . .
H56C H 0.4041 -0.1701 0.8639 0.114 Uiso 1 1 calc R . .
C57 C 0.2399(6) -0.1473(5) 0.8043(5) 0.083(3) Uani 1 1 d . . .
H57A H 0.1948 -0.1325 0.7706 0.125 Uiso 1 1 calc R . .
H57B H 0.2170 -0.1331 0.8485 0.125 Uiso 1 1 calc R . .
H57C H 0.2454 -0.2135 0.7936 0.125 Uiso 1 1 calc R . .
C58 C 0.4588(3) -0.0382(3) 0.5847(2) 0.0180(10) Uani 1 1 d . . .
H58A H 0.5147 -0.0541 0.5606 0.022 Uiso 1 1 calc R . .
C59 C 0.4760(3) 0.0671(3) 0.6128(3) 0.0220(11) Uani 1 1 d . . .
H59A H 0.5267 0.0813 0.6499 0.033 Uiso 1 1 calc R . .
H59B H 0.4172 0.0862 0.6288 0.033 Uiso 1 1 calc R . .
H59C H 0.4951 0.1007 0.5775 0.033 Uiso 1 1 calc R . .
C60 C 0.3700(3) -0.0616(4) 0.5341(3) 0.0241(11) Uani 1 1 d . . .
H60A H 0.3634 -0.1268 0.5117 0.036 Uiso 1 1 calc R . .
H60B H 0.3763 -0.0215 0.5008 0.036 Uiso 1 1 calc R . .
H60C H 0.3135 -0.0516 0.5574 0.036 Uiso 1 1 calc R . .
C61 C 0.7736(3) -0.2672(3) 0.5282(2) 0.0134(9) Uani 1 1 d . . .
C62 C 0.8390(3) -0.1938(3) 0.5134(2) 0.0172(10) Uani 1 1 d . . .
C63 C 0.9367(3) -0.1956(3) 0.5252(2) 0.0181(10) Uani 1 1 d . . .
H63A H 0.9805 -0.1468 0.5151 0.022 Uiso 1 1 calc R . .
C64 C 0.9720(3) -0.2671(3) 0.5513(2) 0.0170(10) Uani 1 1 d . . .
C65 C 0.9069(3) -0.3392(3) 0.5637(2) 0.0164(10) Uani 1 1 d . . .
H65A H 0.9300 -0.3892 0.5801 0.020 Uiso 1 1 calc R . .
C66 C 0.8080(3) -0.3409(3) 0.5529(2) 0.0171(10) Uani 1 1 d . . .
C67 C 0.8025(3) -0.1168(3) 0.4822(2) 0.0171(10) Uani 1 1 d . . .
H67A H 0.7386 -0.1090 0.4977 0.021 Uiso 1 1 calc R . .
C68 C 0.8676(3) -0.0226(3) 0.5030(3) 0.0256(12) Uani 1 1 d . . .
H68A H 0.8352 0.0261 0.4888 0.038 Uiso 1 1 calc R . .
H68B H 0.9270 -0.0253 0.4818 0.038 Uiso 1 1 calc R . .
H68C H 0.8823 -0.0086 0.5517 0.038 Uiso 1 1 calc R . .
C69 C 0.7894(4) -0.1461(4) 0.4063(3) 0.0272(12) Uani 1 1 d . . .
H69A H 0.7411 -0.2018 0.3935 0.041 Uiso 1 1 calc R . .
H69B H 0.8500 -0.1598 0.3902 0.041 Uiso 1 1 calc R . .
H69C H 0.7687 -0.0956 0.3864 0.041 Uiso 1 1 calc R . .
C70 C 1.0816(3) -0.2648(3) 0.5637(3) 0.0209(11) Uani 1 1 d . . .
C71 C 1.1240(3) -0.1769(4) 0.6139(3) 0.0261(11) Uani 1 1 d . . .
H71A H 1.1930 -0.1751 0.6222 0.039 Uiso 1 1 calc R . .
H71B H 1.0949 -0.1769 0.6559 0.039 Uiso 1 1 calc R . .
H71C H 1.1112 -0.1222 0.5958 0.039 Uiso 1 1 calc R . .
C72 C 1.1264(3) -0.2650(4) 0.4972(3) 0.0238(11) Uani 1 1 d . . .
H72A H 1.1957 -0.2615 0.5053 0.036 Uiso 1 1 calc R . .
H72B H 1.1120 -0.2112 0.4786 0.036 Uiso 1 1 calc R . .
H72C H 1.1001 -0.3223 0.4655 0.036 Uiso 1 1 calc R . .
C73 C 1.1054(4) -0.3498(4) 0.5924(3) 0.0309(13) Uani 1 1 d . . .
H73A H 1.1747 -0.3475 0.5981 0.046 Uiso 1 1 calc R . .
H73B H 1.0765 -0.4070 0.5615 0.046 Uiso 1 1 calc R . .
H73C H 1.0801 -0.3487 0.6358 0.046 Uiso 1 1 calc R . .
C74 C 0.7400(3) -0.4218(3) 0.5684(2) 0.0189(10) Uani 1 1 d . . .
H74A H 0.6751 -0.4200 0.5468 0.023 Uiso 1 1 calc R . .
C75 C 0.7337(4) -0.4132(4) 0.6435(3) 0.0269(12) Uani 1 1 d . . .
H75A H 0.7122 -0.3543 0.6611 0.040 Uiso 1 1 calc R . .
H75B H 0.7966 -0.4148 0.6659 0.040 Uiso 1 1 calc R . .
H75C H 0.6882 -0.4650 0.6516 0.040 Uiso 1 1 calc R . .
C76 C 0.7681(4) -0.5164(3) 0.5406(3) 0.0280(12) Uani 1 1 d . . .
H76A H 0.7765 -0.5206 0.4931 0.042 Uiso 1 1 calc R . .
H76B H 0.7178 -0.5660 0.5461 0.042 Uiso 1 1 calc R . .
H76C H 0.8280 -0.5231 0.5650 0.042 Uiso 1 1 calc R . .
C77 C 1.1278(4) -0.5224(4) 0.7476(3) 0.0353(14) Uani 1 1 d . . .
C78 C 1.1264(4) -0.5601(4) 0.6809(3) 0.0404(15) Uani 1 1 d . . .
H78A H 1.1630 -0.5268 0.6534 0.049 Uiso 1 1 calc R . .
C79 C 1.0730(5) -0.6454(4) 0.6530(3) 0.0451(16) Uani 1 1 d . . .
H79A H 1.0728 -0.6701 0.6068 0.054 Uiso 1 1 calc R . .
C80 C 1.0193(5) -0.6949(5) 0.6932(4) 0.0493(18) Uani 1 1 d . . .
H80A H 0.9825 -0.7536 0.6743 0.059 Uiso 1 1 calc R . .
C81 C 1.0198(4) -0.6590(5) 0.7596(4) 0.0449(16) Uani 1 1 d . . .
H81A H 0.9832 -0.6926 0.7870 0.054 Uiso 1 1 calc R . .
C82 C 1.0737(4) -0.5736(5) 0.7871(4) 0.0448(16) Uani 1 1 d . . .
H82A H 1.0740 -0.5492 0.8334 0.054 Uiso 1 1 calc R . .
C83 C 1.1878(5) -0.4298(4) 0.7779(4) 0.0540(19) Uani 1 1 d . . .
H83A H 1.1785 -0.3848 0.7491 0.081 Uiso 1 1 calc R . .
H83B H 1.2552 -0.4373 0.7821 0.081 Uiso 1 1 calc R . .
H83C H 1.1686 -0.4072 0.8222 0.081 Uiso 1 1 calc R . .
C84 C 1.3245(4) 0.3928(4) 1.0518(3) 0.0291(12) Uani 1 1 d . . .
C85 C 1.3101(4) 0.3033(4) 1.0142(3) 0.0330(13) Uani 1 1 d . . .
H85A H 1.3478 0.2593 1.0260 0.040 Uiso 1 1 calc R . .
C86 C 1.2418(4) 0.2773(4) 0.9599(3) 0.0370(14) Uani 1 1 d . . .
H86A H 1.2334 0.2157 0.9347 0.044 Uiso 1 1 calc R . .
C87 C 1.1861(4) 0.3392(5) 0.9421(3) 0.0418(15) Uani 1 1 d . . .
H87A H 1.1389 0.3209 0.9048 0.050 Uiso 1 1 calc R . .
C88 C 1.1995(4) 0.4289(4) 0.9790(3) 0.0429(16) Uani 1 1 d . . .
H88A H 1.1616 0.4728 0.9672 0.051 Uiso 1 1 calc R . .
C89 C 1.2679(4) 0.4543(4) 1.0331(3) 0.0361(14) Uani 1 1 d . . .
H89A H 1.2762 0.5159 1.0582 0.043 Uiso 1 1 calc R . .
C90 C 1.3974(5) 0.4223(5) 1.1119(4) 0.0562(19) Uani 1 1 d . . .
H90A H 1.4210 0.3674 1.1236 0.084 Uiso 1 1 calc R . .
H90B H 1.3680 0.4535 1.1497 0.084 Uiso 1 1 calc R . .
H90C H 1.4507 0.4650 1.1015 0.084 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'
Br Br -0.2901 2.4595 '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
C1 Pb1 Br2 108.02(11) . . ?
C1 Pb1 Br1 97.17(11) . . ?
Br2 Pb1 Br1 86.746(16) . . ?
C39 Pb2 Br2 106.82(11) . . ?
C39 Pb2 Br1 98.41(10) . . ?
Br2 Pb2 Br1 87.224(16) . . ?
Pb1 Br1 Pb2 92.259(16) . . ?
Pb2 Br2 Pb1 93.741(16) . . ?
C2 C1 C6 118.6(4) . . ?
C2 C1 Pb1 108.6(3) . . ?
C6 C1 Pb1 132.7(3) . . ?
C3 C2 C1 120.6(4) . . ?
C3 C2 C7 120.1(4) . . ?
C1 C2 C7 119.1(4) . . ?
C4 C3 C2 120.9(4) . . ?
C4 C3 H3A 119.6 . . ?
C2 C3 H3A 119.6 . . ?
C3 C4 C5 119.0(5) . . ?
C3 C4 H4A 120.5 . . ?
C5 C4 H4A 120.5 . . ?
C4 C5 C6 121.1(4) . . ?
C4 C5 H5A 119.4 . . ?
C6 C5 H5A 119.4 . . ?
C5 C6 C1 119.6(4) . . ?
C5 C6 C23 118.0(4) . . ?
C1 C6 C23 122.2(4) . . ?
C12 C7 C8 119.6(4) . . ?
C12 C7 C2 121.0(4) . . ?
C8 C7 C2 119.3(4) . . ?
C9 C8 C7 119.1(4) . . ?
C9 C8 C13 118.5(4) . . ?
C7 C8 C13 122.4(4) . . ?
C10 C9 C8 122.3(4) . . ?
C10 C9 H9A 118.9 . . ?
C8 C9 H9A 118.9 . . ?
C9 C10 C11 117.9(4) . . ?
C9 C10 C16 119.4(4) . . ?
C11 C10 C16 122.6(4) . . ?
C10 C11 C12 121.9(4) . . ?
C10 C11 H11A 119.0 . . ?
C12 C11 H11A 119.0 . . ?
C11 C12 C7 119.2(4) . . ?
C11 C12 C20 119.7(4) . . ?
C7 C12 C20 121.1(4) . . ?
C8 C13 C15 111.0(5) . . ?
C8 C13 C14 111.8(5) . . ?
C15 C13 C14 109.3(5) . . ?
C8 C13 H13A 108.2 . . ?
C15 C13 H13A 108.2 . . ?
C14 C13 H13A 108.2 . . ?
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 . . ?
C18 C16 C17 109.4(5) . . ?
C18 C16 C10 112.3(4) . . ?
C17 C16 C10 109.9(4) . . ?
C18 C16 C19 107.0(4) . . ?
C17 C16 C19 109.0(4) . . ?
C10 C16 C19 109.3(4) . . ?
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 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C22 C20 C12 109.6(4) . . ?
C22 C20 C21 109.9(4) . . ?
C12 C20 C21 114.0(4) . . ?
C22 C20 H20A 107.7 . . ?
C12 C20 H20A 107.7 . . ?
C21 C20 H20A 107.7 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C28 119.7(4) . . ?
C24 C23 C6 119.5(4) . . ?
C28 C23 C6 120.7(4) . . ?
C25 C24 C23 118.7(4) . . ?
C25 C24 C29 119.5(4) . . ?
C23 C24 C29 121.8(4) . . ?
C24 C25 C26 123.1(4) . . ?
C24 C25 H25A 118.5 . . ?
C26 C25 H25A 118.5 . . ?
C27 C26 C25 116.9(4) . . ?
C27 C26 C32 123.7(4) . . ?
C25 C26 C32 119.4(4) . . ?
C28 C27 C26 122.9(4) . . ?
C28 C27 H27A 118.5 . . ?
C26 C27 H27A 118.5 . . ?
C27 C28 C23 118.7(4) . . ?
C27 C28 C36 120.9(4) . . ?
C23 C28 C36 120.3(4) . . ?
C24 C29 C30 111.5(4) . . ?
C24 C29 C31 110.9(4) . . ?
C30 C29 C31 110.8(4) . . ?
C24 C29 H29A 107.8 . . ?
C30 C29 H29A 107.8 . . ?
C31 C29 H29A 107.8 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C35 107.8(4) . . ?
C33 C32 C26 109.3(4) . . ?
C35 C32 C26 112.7(4) . . ?
C33 C32 C34 109.0(5) . . ?
C35 C32 C34 108.6(4) . . ?
C26 C32 C34 109.4(4) . . ?
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 C28 114.9(4) . . ?
C37 C36 C38 108.3(4) . . ?
C28 C36 C38 109.8(4) . . ?
C37 C36 H36A 107.9 . . ?
C28 C36 H36A 107.9 . . ?
C38 C36 H36A 107.9 . . ?
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 . . ?
C40 C39 C44 119.3(4) . . ?
C40 C39 Pb2 108.1(3) . . ?
C44 C39 Pb2 132.6(3) . . ?
C39 C40 C41 120.8(4) . . ?
C39 C40 C61 119.7(4) . . ?
C41 C40 C61 119.4(4) . . ?
C42 C41 C40 120.5(4) . . ?
C42 C41 H41A 119.7 . . ?
C40 C41 H41A 119.7 . . ?
C41 C42 C43 119.2(4) . . ?
C41 C42 H42A 120.4 . . ?
C43 C42 H42A 120.4 . . ?
C42 C43 C44 121.6(4) . . ?
C42 C43 H43A 119.2 . . ?
C44 C43 H43A 119.2 . . ?
C43 C44 C39 118.6(4) . . ?
C43 C44 C45 118.7(4) . . ?
C39 C44 C45 122.4(4) . . ?
C46 C45 C50 120.3(4) . . ?
C46 C45 C44 118.1(4) . . ?
C50 C45 C44 121.7(4) . . ?
C47 C46 C45 118.2(4) . . ?
C47 C46 C51 120.1(4) . . ?
C45 C46 C51 121.8(4) . . ?
C46 C47 C48 123.1(4) . . ?
C46 C47 H47A 118.5 . . ?
C48 C47 H47A 118.5 . . ?
C47 C48 C49 116.9(4) . . ?
C47 C48 C54 120.7(4) . . ?
C49 C48 C54 122.4(4) . . ?
C50 C49 C48 122.5(4) . . ?
C50 C49 H49A 118.8 . . ?
C48 C49 H49A 118.8 . . ?
C49 C50 C45 118.9(4) . . ?
C49 C50 C58 120.1(4) . . ?
C45 C50 C58 120.9(4) . . ?
C46 C51 C53 110.5(4) . . ?
C46 C51 C52 113.4(4) . . ?
C53 C51 C52 110.4(4) . . ?
C46 C51 H51A 107.4 . . ?
C53 C51 H51A 107.4 . . ?
C52 C51 H51A 107.4 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C57 C54 C55 111.4(5) . . ?
C57 C54 C48 110.1(5) . . ?
C55 C54 C48 113.4(4) . . ?
C57 C54 C56 108.6(6) . . ?
C55 C54 C56 105.3(5) . . ?
C48 C54 C56 107.7(4) . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C54 C57 H57A 109.5 . . ?
C54 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C54 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C60 C58 C50 109.0(4) . . ?
C60 C58 C59 109.0(4) . . ?
C50 C58 C59 114.2(4) . . ?
C60 C58 H58A 108.1 . . ?
C50 C58 H58A 108.1 . . ?
C59 C58 H58A 108.1 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C66 C61 C62 119.7(4) . . ?
C66 C61 C40 119.7(4) . . ?
C62 C61 C40 120.4(4) . . ?
C63 C62 C61 118.8(4) . . ?
C63 C62 C67 120.9(4) . . ?
C61 C62 C67 120.2(4) . . ?
C62 C63 C64 122.1(4) . . ?
C62 C63 H63A 119.0 . . ?
C64 C63 H63A 119.0 . . ?
C65 C64 C63 118.1(4) . . ?
C65 C64 C70 122.2(4) . . ?
C63 C64 C70 119.7(4) . . ?
C64 C65 C66 122.1(4) . . ?
C64 C65 H65A 118.9 . . ?
C66 C65 H65A 118.9 . . ?
C65 C66 C61 119.1(4) . . ?
C65 C66 C74 119.5(4) . . ?
C61 C66 C74 121.4(4) . . ?
C69 C67 C62 109.7(4) . . ?
C69 C67 C68 110.4(4) . . ?
C62 C67 C68 113.1(4) . . ?
C69 C67 H67A 107.8 . . ?
C62 C67 H67A 107.8 . . ?
C68 C67 H67A 107.8 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C71 C70 C72 109.8(4) . . ?
C71 C70 C73 108.4(4) . . ?
C72 C70 C73 108.7(4) . . ?
C71 C70 C64 108.9(4) . . ?
C72 C70 C64 109.5(4) . . ?
C73 C70 C64 111.4(4) . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C70 C73 H73A 109.5 . . ?
C70 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C70 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C75 C74 C66 111.5(4) . . ?
C75 C74 C76 109.1(4) . . ?
C66 C74 C76 112.5(4) . . ?
C75 C74 H74A 107.8 . . ?
C66 C74 H74A 107.8 . . ?
C76 C74 H74A 107.8 . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C74 C76 H76A 109.5 . . ?
C74 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C74 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C78 C77 C82 118.0(6) . . ?
C78 C77 C83 121.1(6) . . ?
C82 C77 C83 120.9(6) . . ?
C77 C78 C79 121.5(6) . . ?
C77 C78 H78A 119.3 . . ?
C79 C78 H78A 119.3 . . ?
C78 C79 C80 119.6(6) . . ?
C78 C79 H79A 120.2 . . ?
C80 C79 H79A 120.2 . . ?
C81 C80 C79 119.9(6) . . ?
C81 C80 H80A 120.0 . . ?
C79 C80 H80A 120.0 . . ?
C80 C81 C82 120.0(6) . . ?
C80 C81 H81A 120.0 . . ?
C82 C81 H81A 120.0 . . ?
C81 C82 C77 121.0(7) . . ?
C81 C82 H82A 119.5 . . ?
C77 C82 H82A 119.5 . . ?
C77 C83 H83A 109.5 . . ?
C77 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C77 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C89 C84 C85 117.5(5) . . ?
C89 C84 C90 120.5(6) . . ?
C85 C84 C90 121.9(6) . . ?
C86 C85 C84 121.0(6) . . ?
C86 C85 H85A 119.5 . . ?
C84 C85 H85A 119.5 . . ?
C87 C86 C85 120.7(6) . . ?
C87 C86 H86A 119.6 . . ?
C85 C86 H86A 119.6 . . ?
C86 C87 C88 119.1(6) . . ?
C86 C87 H87A 120.5 . . ?
C88 C87 H87A 120.5 . . ?
C89 C88 C87 119.8(6) . . ?
C89 C88 H88A 120.1 . . ?
C87 C88 H88A 120.1 . . ?
C88 C89 C84 121.8(6) . . ?
C88 C89 H89A 119.1 . . ?
C84 C89 H89A 119.1 . . ?
C84 C90 H90A 109.5 . . ?
C84 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C84 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
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 C1 2.338(5) . ?
Pb1 Br2 2.9191(7) . ?
Pb1 Br1 2.9202(7) . ?
Pb2 C39 2.346(4) . ?
Pb2 Br2 2.8713(7) . ?
Pb2 Br1 2.9419(7) . ?
C1 C2 1.408(6) . ?
C1 C6 1.410(6) . ?
C2 C3 1.394(6) . ?
C2 C7 1.501(6) . ?
C3 C4 1.390(7) . ?
C3 H3A 0.9500 . ?
C4 C5 1.392(6) . ?
C4 H4A 0.9500 . ?
C5 C6 1.408(6) . ?
C5 H5A 0.9500 . ?
C6 C23 1.505(6) . ?
C7 C12 1.413(6) . ?
C7 C8 1.417(7) . ?
C8 C9 1.402(7) . ?
C8 C13 1.517(7) . ?
C9 C10 1.395(7) . ?
C9 H9A 0.9500 . ?
C10 C11 1.398(6) . ?
C10 C16 1.539(6) . ?
C11 C12 1.409(6) . ?
C11 H11A 0.9500 . ?
C12 C20 1.529(6) . ?
C13 C15 1.533(8) . ?
C13 C14 1.539(8) . ?
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 C18 1.520(7) . ?
C16 C17 1.535(8) . ?
C16 C19 1.551(7) . ?
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 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C22 1.525(7) . ?
C20 C21 1.539(7) . ?
C20 H20A 1.0000 . ?
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 C24 1.412(6) . ?
C23 C28 1.422(6) . ?
C24 C25 1.387(6) . ?
C24 C29 1.524(6) . ?
C25 C26 1.402(6) . ?
C25 H25A 0.9500 . ?
C26 C27 1.392(6) . ?
C26 C32 1.538(6) . ?
C27 C28 1.390(6) . ?
C27 H27A 0.9500 . ?
C28 C36 1.528(6) . ?
C29 C30 1.530(7) . ?
C29 C31 1.532(7) . ?
C29 H29A 1.0000 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.526(7) . ?
C32 C35 1.533(7) . ?
C32 C34 1.542(8) . ?
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 1.522(7) . ?
C36 C38 1.543(6) . ?
C36 H36A 1.0000 . ?
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 C40 1.393(6) . ?
C39 C44 1.417(6) . ?
C40 C41 1.401(6) . ?
C40 C61 1.501(6) . ?
C41 C42 1.384(6) . ?
C41 H41A 0.9500 . ?
C42 C43 1.390(6) . ?
C42 H42A 0.9500 . ?
C43 C44 1.408(6) . ?
C43 H43A 0.9500 . ?
C44 C45 1.505(6) . ?
C45 C46 1.407(6) . ?
C45 C50 1.416(6) . ?
C46 C47 1.390(6) . ?
C46 C51 1.523(6) . ?
C47 C48 1.396(6) . ?
C47 H47A 0.9500 . ?
C48 C49 1.403(6) . ?
C48 C54 1.534(6) . ?
C49 C50 1.378(6) . ?
C49 H49A 0.9500 . ?
C50 C58 1.537(6) . ?
C51 C53 1.526(7) . ?
C51 C52 1.540(7) . ?
C51 H51A 1.0000 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C57 1.493(8) . ?
C54 C55 1.508(8) . ?
C54 C56 1.567(9) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C60 1.530(6) . ?
C58 C59 1.540(6) . ?
C58 H58A 1.0000 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C66 1.409(6) . ?
C61 C62 1.420(6) . ?
C62 C63 1.397(6) . ?
C62 C67 1.531(6) . ?
C63 C64 1.401(6) . ?
C63 H63A 0.9500 . ?
C64 C65 1.386(6) . ?
C64 C70 1.557(6) . ?
C65 C66 1.404(6) . ?
C65 H65A 0.9500 . ?
C66 C74 1.528(6) . ?
C67 C69 1.525(7) . ?
C67 C68 1.535(6) . ?
C67 H67A 1.0000 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 C71 1.524(7) . ?
C70 C72 1.543(7) . ?
C70 C73 1.545(7) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 C75 1.527(7) . ?
C74 C76 1.530(7) . ?
C74 H74A 1.0000 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 C78 1.375(9) . ?
C77 C82 1.403(9) . ?
C77 C83 1.513(9) . ?
C78 C79 1.383(9) . ?
C78 H78A 0.9500 . ?
C79 C80 1.396(9) . ?
C79 H79A 0.9500 . ?
C80 C81 1.367(10) . ?
C80 H80A 0.9500 . ?
C81 C82 1.385(9) . ?
C81 H81A 0.9500 . ?
C82 H82A 0.9500 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 C89 1.378(8) . ?
C84 C85 1.387(8) . ?
C84 C90 1.507(8) . ?
C85 C86 1.380(8) . ?
C85 H85A 0.9500 . ?
C86 C87 1.369(9) . ?
C86 H86A 0.9500 . ?
C87 C88 1.385(9) . ?
C87 H87A 0.9500 . ?
C88 C89 1.378(8) . ?
C88 H88A 0.9500 . ?
C89 H89A 0.9500 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
