#------------------------------------------------------------------------------
#$Date: 2016-03-21 18:55:18 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178829 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/83/4108361.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_4108361
loop_
_publ_author_name
'Yang Peng'
'Bobby D. Ellis'
'Xinping Wang'
'Philip P. Power'
_publ_section_title
;
 Diarylstannylene Activation of Hydrogen or Ammonia with Arene Elimination
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12268
_journal_page_last               12269
_journal_paper_doi               10.1021/ja805358u
_journal_volume                  130
_journal_year                    2008
_chemical_formula_moiety         'C60 H78 N2 Sn2, 4(C7 H8)'
_chemical_formula_sum            'C88 H110 N2 Sn2'
_chemical_formula_weight         1433.20
_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                110.5722(7)
_cell_angle_beta                 102.3158(7)
_cell_angle_gamma                103.5991(7)
_cell_formula_units_Z            1
_cell_length_a                   12.0051(6)
_cell_length_b                   13.3719(7)
_cell_length_c                   13.6933(7)
_cell_measurement_reflns_used    6829
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      2.57
_cell_volume                     1891.60(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0201
_diffrn_reflns_av_sigmaI/netI    0.0249
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21146
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    0.705
_exptl_absorpt_correction_T_max  0.785
_exptl_absorpt_correction_T_min  0.725
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2007/2
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_description       block
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.367
_exptl_crystal_size_min          0.343
_refine_diff_density_max         0.469
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         8667
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0268
_refine_ls_R_factor_gt           0.0220
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0270P)²+0.8983P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0552
_refine_ls_wR_factor_ref         0.0578
_reflns_number_gt                7861
_reflns_number_total             8667
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja805358u_si_001.cif
_cod_data_source_block           p-1
_cod_database_code               4108361
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
Sn1 Sn 0.116835(9) 0.128260(9) 0.062081(9) 0.01747(4) Uani 1 1 d .
N1 N 0.03233(12) -0.02632(11) -0.09239(11) 0.0198(3) Uani 1 1 d .
H1A H 0.0864 -0.0636 -0.1069 0.024 Uiso 1 1 calc R
H1B H 0.0037 -0.0098 -0.1507 0.024 Uiso 1 1 calc R
C1 C 0.01093(12) 0.22582(12) 0.00473(12) 0.0132(3) Uani 1 1 d .
C2 C -0.04741(12) 0.28672(12) 0.07070(12) 0.0135(3) Uani 1 1 d .
C3 C -0.10008(13) 0.35902(12) 0.04082(12) 0.0160(3) Uani 1 1 d .
H3 H -0.1396 0.3989 0.0859 0.019 Uiso 1 1 calc R
C4 C -0.09505(13) 0.37300(12) -0.05388(12) 0.0176(3) Uani 1 1 d .
H4 H -0.1327 0.4207 -0.0748 0.021 Uiso 1 1 calc R
C5 C -0.03457(13) 0.31674(13) -0.11803(12) 0.0171(3) Uani 1 1 d .
H5 H -0.0292 0.3277 -0.1820 0.020 Uiso 1 1 calc R
C6 C 0.01841(12) 0.24424(12) -0.08949(12) 0.0143(3) Uani 1 1 d .
C7 C -0.05247(13) 0.27876(12) 0.17659(12) 0.0140(3) Uani 1 1 d .
C8 C -0.16156(13) 0.21455(12) 0.18085(12) 0.0159(3) Uani 1 1 d .
C9 C -0.16551(14) 0.21152(13) 0.28090(13) 0.0204(3) Uani 1 1 d .
H9 H -0.2389 0.1696 0.2848 0.024 Uiso 1 1 calc R
C10 C -0.06420(15) 0.26863(14) 0.37455(13) 0.0229(3) Uani 1 1 d .
H10 H -0.0682 0.2653 0.4419 0.027 Uiso 1 1 calc R
C11 C 0.04321(14) 0.33071(14) 0.36996(13) 0.0215(3) Uani 1 1 d .
H11 H 0.1126 0.3690 0.4343 0.026 Uiso 1 1 calc R
C12 C 0.05071(13) 0.33767(13) 0.27225(12) 0.0164(3) Uani 1 1 d .
C13 C 0.08867(13) 0.18950(12) -0.15762(12) 0.0155(3) Uani 1 1 d .
C14 C 0.21685(14) 0.23401(13) -0.11679(13) 0.0181(3) Uani 1 1 d .
C15 C 0.28121(15) 0.17817(15) -0.17742(14) 0.0236(3) Uani 1 1 d .
H15 H 0.3673 0.2062 -0.1503 0.028 Uiso 1 1 calc R
C16 C 0.22189(16) 0.08288(15) -0.27606(15) 0.0270(4) Uani 1 1 d .
H16 H 0.2672 0.0456 -0.3156 0.032 Uiso 1 1 calc R
C17 C 0.09674(16) 0.04171(14) -0.31736(14) 0.0247(3) Uani 1 1 d .
H17 H 0.0569 -0.0229 -0.3861 0.030 Uiso 1 1 calc R
C18 C 0.02792(14) 0.09370(13) -0.25955(13) 0.0197(3) Uani 1 1 d .
C19 C -0.27354(13) 0.14768(13) 0.07827(13) 0.0186(3) Uani 1 1 d .
H19 H -0.2462 0.1377 0.0125 0.022 Uiso 1 1 calc R
C20 C -0.33843(14) 0.02923(14) 0.06770(14) 0.0236(3) Uani 1 1 d .
H20A H -0.2793 -0.0089 0.0776 0.035 Uiso 1 1 calc R
H20B H -0.3996 -0.0153 -0.0056 0.035 Uiso 1 1 calc R
H20C H -0.3779 0.0362 0.1243 0.035 Uiso 1 1 calc R
C21 C -0.36334(14) 0.21245(14) 0.07522(15) 0.0249(3) Uani 1 1 d .
H21A H -0.3950 0.2201 0.1368 0.037 Uiso 1 1 calc R
H21B H -0.4305 0.1706 0.0054 0.037 Uiso 1 1 calc R
H21C H -0.3218 0.2880 0.0815 0.037 Uiso 1 1 calc R
C22 C 0.16672(13) 0.41560(13) 0.27269(13) 0.0196(3) Uani 1 1 d .
H22 H 0.1677 0.3890 0.1950 0.024 Uiso 1 1 calc R
C23 C 0.28286(15) 0.41353(17) 0.34323(16) 0.0324(4) Uani 1 1 d .
H23A H 0.2900 0.4488 0.4213 0.049 Uiso 1 1 calc R
H23B H 0.3530 0.4557 0.3309 0.049 Uiso 1 1 calc R
H23C H 0.2800 0.3347 0.3227 0.049 Uiso 1 1 calc R
C24 C 0.16478(16) 0.53731(15) 0.30976(16) 0.0293(4) Uani 1 1 d .
H24A H 0.0936 0.5384 0.2598 0.044 Uiso 1 1 calc R
H24B H 0.2385 0.5864 0.3082 0.044 Uiso 1 1 calc R
H24C H 0.1609 0.5650 0.3850 0.044 Uiso 1 1 calc R
C25 C 0.28410(14) 0.34418(14) -0.01299(13) 0.0210(3) Uani 1 1 d .
H25 H 0.2305 0.3527 0.0339 0.025 Uiso 1 1 calc R
C26 C 0.40369(16) 0.34704(18) 0.05613(17) 0.0353(4) Uani 1 1 d .
H26A H 0.3896 0.2805 0.0728 0.053 Uiso 1 1 calc R
H26B H 0.4371 0.4163 0.1251 0.053 Uiso 1 1 calc R
H26C H 0.4611 0.3461 0.0149 0.053 Uiso 1 1 calc R
C27 C 0.30503(16) 0.44523(15) -0.04350(15) 0.0286(4) Uani 1 1 d .
H27A H 0.3559 0.4385 -0.0911 0.043 Uiso 1 1 calc R
H27B H 0.3456 0.5160 0.0238 0.043 Uiso 1 1 calc R
H27C H 0.2269 0.4459 -0.0827 0.043 Uiso 1 1 calc R
C28 C -0.11020(15) 0.04520(15) -0.30668(14) 0.0253(3) Uani 1 1 d .
H28 H -0.1424 0.0692 -0.2438 0.030 Uiso 1 1 calc R
C29 C -0.16099(19) -0.08480(17) -0.36553(17) 0.0393(5) Uani 1 1 d .
H29A H -0.1408 -0.1103 -0.4338 0.059 Uiso 1 1 calc R
H29B H -0.2492 -0.1107 -0.3831 0.059 Uiso 1 1 calc R
H29C H -0.1254 -0.1165 -0.3173 0.059 Uiso 1 1 calc R
C30 C -0.15822(18) 0.09388(19) -0.38661(16) 0.0371(4) Uani 1 1 d .
H30A H -0.1341 0.1765 -0.3472 0.056 Uiso 1 1 calc R
H30B H -0.2468 0.0609 -0.4165 0.056 Uiso 1 1 calc R
H30C H -0.1244 0.0753 -0.4472 0.056 Uiso 1 1 calc R
C31 C 0.4080(2) 0.3086(2) 0.64049(19) 0.0431(5) Uani 1 1 d .
H31A H 0.4728 0.3422 0.7116 0.065 Uiso 1 1 calc R
H31B H 0.4429 0.3141 0.5833 0.065 Uiso 1 1 calc R
H31C H 0.3662 0.2286 0.6216 0.065 Uiso 1 1 calc R
C32 C 0.31871(16) 0.37164(16) 0.64820(14) 0.0276(4) Uani 1 1 d .
C33 C 0.20443(16) 0.32261(15) 0.65109(14) 0.0260(3) Uani 1 1 d .
H33 H 0.1814 0.2478 0.6467 0.031 Uiso 1 1 calc R
C34 C 0.12356(15) 0.38184(15) 0.66034(13) 0.0240(3) Uani 1 1 d .
H34 H 0.0459 0.3474 0.6625 0.029 Uiso 1 1 calc R
C35 C 0.15541(16) 0.49050(15) 0.66638(14) 0.0262(4) Uani 1 1 d .
H35 H 0.1000 0.5309 0.6727 0.031 Uiso 1 1 calc R
C36 C 0.26893(17) 0.54004(15) 0.66309(15) 0.0290(4) Uani 1 1 d .
H36 H 0.2915 0.6147 0.6670 0.035 Uiso 1 1 calc R
C37 C 0.34954(16) 0.48105(16) 0.65416(15) 0.0293(4) Uani 1 1 d .
H37 H 0.4272 0.5159 0.6521 0.035 Uiso 1 1 calc R
C38 C 0.39141(19) 0.85992(18) 0.23606(18) 0.0403(5) Uani 1 1 d .
H38A H 0.4373 0.8288 0.1892 0.060 Uiso 1 1 calc R
H38B H 0.3072 0.8382 0.1906 0.060 Uiso 1 1 calc R
H38C H 0.3936 0.8298 0.2919 0.060 Uiso 1 1 calc R
C39 C 0.44687(15) 0.98709(16) 0.29193(15) 0.0282(4) Uani 1 1 d .
C40 C 0.54023(16) 1.04125(17) 0.39274(15) 0.0315(4) Uani 1 1 d .
H40 H 0.5692 0.9969 0.4262 0.038 Uiso 1 1 calc R
C41 C 0.59134(18) 1.15797(19) 0.44482(17) 0.0386(5) Uani 1 1 d .
H41 H 0.6549 1.1931 0.5135 0.046 Uiso 1 1 calc R
C42 C 0.55040(19) 1.22407(18) 0.39746(18) 0.0381(4) Uani 1 1 d .
H42 H 0.5853 1.3045 0.4335 0.046 Uiso 1 1 calc R
C43 C 0.45833(18) 1.17208(19) 0.29718(17) 0.0368(4) Uani 1 1 d .
H43 H 0.4302 1.2169 0.2638 0.044 Uiso 1 1 calc R
C44 C 0.40701(17) 1.05499(19) 0.24526(16) 0.0345(4) Uani 1 1 d .
H44 H 0.3435 1.0202 0.1766 0.041 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 '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
N1 Sn1 N1 76.38(5) . 2
N1 Sn1 C1 94.64(5) . .
N1 Sn1 C1 95.14(5) 2 .
Sn1 N1 Sn1 103.62(5) . 2
Sn1 N1 H1A 111.0 . .
Sn1 N1 H1A 111.0 2 .
Sn1 N1 H1B 111.0 . .
Sn1 N1 H1B 111.0 2 .
H1A N1 H1B 109.0 . .
C2 C1 C6 117.60(13) . .
C2 C1 Sn1 121.29(10) . .
C6 C1 Sn1 120.21(10) . .
C3 C2 C1 120.84(13) . .
C3 C2 C7 117.69(12) . .
C1 C2 C7 121.46(12) . .
C4 C3 C2 120.55(13) . .
C4 C3 H3 119.7 . .
C2 C3 H3 119.7 . .
C3 C4 C5 119.52(14) . .
C3 C4 H4 120.2 . .
C5 C4 H4 120.2 . .
C4 C5 C6 120.67(14) . .
C4 C5 H5 119.7 . .
C6 C5 H5 119.7 . .
C5 C6 C1 120.75(13) . .
C5 C6 C13 119.14(13) . .
C1 C6 C13 120.06(13) . .
C12 C7 C8 120.09(13) . .
C12 C7 C2 120.07(13) . .
C8 C7 C2 119.82(13) . .
C9 C8 C7 118.90(14) . .
C9 C8 C19 119.82(13) . .
C7 C8 C19 121.28(13) . .
C10 C9 C8 121.06(14) . .
C10 C9 H9 119.5 . .
C8 C9 H9 119.5 . .
C9 C10 C11 119.97(15) . .
C9 C10 H10 120.0 . .
C11 C10 H10 120.0 . .
C10 C11 C12 120.92(15) . .
C10 C11 H11 119.5 . .
C12 C11 H11 119.5 . .
C11 C12 C7 119.05(14) . .
C11 C12 C22 119.51(13) . .
C7 C12 C22 121.28(13) . .
C18 C13 C14 120.41(14) . .
C18 C13 C6 120.59(13) . .
C14 C13 C6 118.99(13) . .
C15 C14 C13 118.48(14) . .
C15 C14 C25 120.19(14) . .
C13 C14 C25 121.23(13) . .
C16 C15 C14 121.17(15) . .
C16 C15 H15 119.4 . .
C14 C15 H15 119.4 . .
C15 C16 C17 120.18(15) . .
C15 C16 H16 119.9 . .
C17 C16 H16 119.9 . .
C16 C17 C18 120.99(15) . .
C16 C17 H17 119.5 . .
C18 C17 H17 119.5 . .
C17 C18 C13 118.72(15) . .
C17 C18 C28 119.71(14) . .
C13 C18 C28 121.56(14) . .
C8 C19 C20 112.66(13) . .
C8 C19 C21 111.54(13) . .
C20 C19 C21 109.57(12) . .
C8 C19 H19 107.6 . .
C20 C19 H19 107.6 . .
C21 C19 H19 107.6 . .
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 . .
C12 C22 C23 113.81(14) . .
C12 C22 C24 109.95(13) . .
C23 C22 C24 110.33(14) . .
C12 C22 H22 107.5 . .
C23 C22 H22 107.5 . .
C24 C22 H22 107.5 . .
C22 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C22 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C22 C24 H24A 109.5 . .
C22 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C22 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C14 C25 C26 114.09(14) . .
C14 C25 C27 109.88(13) . .
C26 C25 C27 110.23(14) . .
C14 C25 H25 107.5 . .
C26 C25 H25 107.5 . .
C27 C25 H25 107.5 . .
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 . .
C18 C28 C29 113.70(15) . .
C18 C28 C30 110.92(15) . .
C29 C28 C30 108.97(15) . .
C18 C28 H28 107.7 . .
C29 C28 H28 107.7 . .
C30 C28 H28 107.7 . .
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 . .
C32 C31 H31A 109.5 . .
C32 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C32 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C33 C32 C37 118.28(16) . .
C33 C32 C31 121.01(18) . .
C37 C32 C31 120.71(17) . .
C34 C33 C32 120.74(17) . .
C34 C33 H33 119.6 . .
C32 C33 H33 119.6 . .
C35 C34 C33 120.38(16) . .
C35 C34 H34 119.8 . .
C33 C34 H34 119.8 . .
C34 C35 C36 119.37(16) . .
C34 C35 H35 120.3 . .
C36 C35 H35 120.3 . .
C37 C36 C35 120.19(17) . .
C37 C36 H36 119.9 . .
C35 C36 H36 119.9 . .
C36 C37 C32 121.03(17) . .
C36 C37 H37 119.5 . .
C32 C37 H37 119.5 . .
C39 C38 H38A 109.5 . .
C39 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C39 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C40 C39 C44 117.70(18) . .
C40 C39 C38 120.86(18) . .
C44 C39 C38 121.44(17) . .
C41 C40 C39 121.24(18) . .
C41 C40 H40 119.4 . .
C39 C40 H40 119.4 . .
C40 C41 C42 120.28(19) . .
C40 C41 H41 119.9 . .
C42 C41 H41 119.9 . .
C43 C42 C41 119.4(2) . .
C43 C42 H42 120.3 . .
C41 C42 H42 120.3 . .
C42 C43 C44 120.17(19) . .
C42 C43 H43 119.9 . .
C44 C43 H43 119.9 . .
C43 C44 C39 121.18(18) . .
C43 C44 H44 119.4 . .
C39 C44 H44 119.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sn1 N1 2.1913(13) .
Sn1 N1 2.1918(13) 2
Sn1 C1 2.2381(14) .
N1 Sn1 2.1918(13) 2
N1 H1A 0.9200 .
N1 H1B 0.9200 .
C1 C2 1.4109(19) .
C1 C6 1.413(2) .
C2 C3 1.399(2) .
C2 C7 1.504(2) .
C3 C4 1.385(2) .
C3 H3 0.9500 .
C4 C5 1.389(2) .
C4 H4 0.9500 .
C5 C6 1.395(2) .
C5 H5 0.9500 .
C6 C13 1.5045(19) .
C7 C12 1.412(2) .
C7 C8 1.412(2) .
C8 C9 1.395(2) .
C8 C19 1.525(2) .
C9 C10 1.384(2) .
C9 H9 0.9500 .
C10 C11 1.387(2) .
C10 H10 0.9500 .
C11 C12 1.393(2) .
C11 H11 0.9500 .
C12 C22 1.528(2) .
C13 C18 1.411(2) .
C13 C14 1.415(2) .
C14 C15 1.398(2) .
C14 C25 1.524(2) .
C15 C16 1.381(3) .
C15 H15 0.9500 .
C16 C17 1.382(2) .
C16 H16 0.9500 .
C17 C18 1.398(2) .
C17 H17 0.9500 .
C18 C28 1.526(2) .
C19 C20 1.532(2) .
C19 C21 1.536(2) .
C19 H19 1.0000 .
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 C23 1.530(2) .
C22 C24 1.533(2) .
C22 H22 1.0000 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 C26 1.526(2) .
C25 C27 1.531(2) .
C25 H25 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 1.533(3) .
C28 C30 1.537(3) .
C28 H28 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 C32 1.510(2) .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 C33 1.390(3) .
C32 C37 1.390(3) .
C33 C34 1.389(2) .
C33 H33 0.9500 .
C34 C35 1.380(3) .
C34 H34 0.9500 .
C35 C36 1.386(3) .
C35 H35 0.9500 .
C36 C37 1.384(3) .
C36 H36 0.9500 .
C37 H37 0.9500 .
C38 C39 1.502(3) .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 C40 1.394(3) .
C39 C44 1.394(3) .
C40 C41 1.379(3) .
C40 H40 0.9500 .
C41 C42 1.384(3) .
C41 H41 0.9500 .
C42 C43 1.382(3) .
C42 H42 0.9500 .
C43 C44 1.383(3) .
C43 H43 0.9500 .
C44 H44 0.9500 .
