#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/32/8103259.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_8103259
loop_
_publ_author_name
'Chun-Ling Liu'
'Dong-Sheng Zhu'
_publ_section_title
;
 Crystal structure of
 bis[?2-benzofuran-2-carboxylato-O,O']-bis[?2-benzofuran-2-carboxylato-O]-octakis(n-butyl)-bis(?3-oxo)tetratin(IV),
 Sn4O2(C4H9)8(C9H5O3)4
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              642
_journal_volume                  226
_journal_year                    2011
_chemical_formula_moiety         'C34 H46 O7 Sn2'
_chemical_formula_sum            'C34 H46 O7 Sn2'
_chemical_formula_weight         804.09
_chemical_name_systematic
;Crystal structure of
bis(μ₃-Oxo)-Bis[μ₂-benzofuran-2-carboxylato-O,\
O']
-Bis[μ₂-benzofuran-2-carboxylato-O,O']-\
Octakis(n-butyl)-tetratin(IV)
;
_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                100.4140(10)
_cell_angle_beta                 94.2480(10)
_cell_angle_gamma                90.3220(10)
_cell_formula_units_Z            2
_cell_length_a                   10.5518(4)
_cell_length_b                   12.2122(5)
_cell_length_c                   13.6872(5)
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.10
_cell_measurement_theta_min      1.94
_cell_volume                     1729.60(12)
_computing_cell_refinement       'Bruker SMART'
_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, 1997)[4]'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)[3]'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0129
_diffrn_reflns_av_sigmaI/netI    0.0227
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11429
_diffrn_reflns_theta_full        26.10
_diffrn_reflns_theta_max         26.10
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    1.488
_exptl_absorpt_correction_T_max  0.659
_exptl_absorpt_correction_T_min  0.591
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Higashi
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             812
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.28
_refine_diff_density_max         1.349
_refine_diff_density_min         -0.493
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     387
_refine_ls_number_reflns         6768
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0264
_refine_ls_R_factor_gt           0.0232
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0332P)²+1.4114P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0617
_refine_ls_wR_factor_ref         0.0639
_reflns_number_gt                6073
_reflns_number_total             6768
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-3624.cff
_cod_data_source_block           lcl
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8103259
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 0.299793(15) 0.987538(14) 1.172533(12) 0.02596(6) Uani 1 1 d .
Sn2 Sn 0.412217(15) 0.896828(13) 0.930923(12) 0.02462(6) Uani 1 1 d .
O1 O 0.18262(17) 0.70068(15) 0.88365(13) 0.0319(4) Uani 1 1 d .
O2 O 0.23581(17) 0.86110(15) 1.04273(13) 0.0334(4) Uani 1 1 d .
O3 O 0.0786(2) 0.80546(19) 1.12319(16) 0.0522(6) Uani 1 1 d .
O4 O 0.42874(15) 1.00565(14) 1.07439(12) 0.0262(4) Uani 1 1 d .
O5 O 0.39380(19) 1.12133(18) 1.28375(14) 0.0456(5) Uani 1 1 d .
O6 O 0.43521(19) 0.80414(16) 0.76765(14) 0.0386(4) Uani 1 1 d .
O7 O 0.38016(19) 0.68343(16) 0.58177(14) 0.0392(4) Uani 1 1 d .
C1 C 0.1381(2) 0.6086(2) 0.8169(2) 0.0311(5) Uani 1 1 d .
C2 C 0.1856(3) 0.5705(2) 0.7261(2) 0.0415(7) Uani 1 1 d .
H2 H 0.2540 0.6073 0.7031 0.050 Uiso 1 1 calc R
C3 C 0.1273(3) 0.4757(3) 0.6708(2) 0.0497(8) Uani 1 1 d .
H3 H 0.1559 0.4462 0.6073 0.060 Uiso 1 1 calc R
C4 C 0.0282(3) 0.4222(3) 0.7053(3) 0.0527(8) Uani 1 1 d .
H4 H -0.0096 0.3573 0.6645 0.063 Uiso 1 1 calc R
C5 C -0.0172(3) 0.4602(2) 0.7965(2) 0.0467(7) Uani 1 1 d .
H5 H -0.0846 0.4222 0.8195 0.056 Uiso 1 1 calc R
C6 C 0.0395(3) 0.5570(2) 0.8546(2) 0.0341(6) Uani 1 1 d .
C7 C 0.0236(3) 0.6225(2) 0.9508(2) 0.0353(6) Uani 1 1 d .
H7 H -0.0365 0.6094 0.9959 0.042 Uiso 1 1 calc R
C8 C 0.1103(2) 0.7061(2) 0.96470(19) 0.0303(5) Uani 1 1 d .
C9 C 0.1405(2) 0.7964(2) 1.0501(2) 0.0334(6) Uani 1 1 d .
C10 C 0.3886(3) 0.6253(2) 0.4867(2) 0.0372(6) Uani 1 1 d .
C11 C 0.2970(3) 0.5533(3) 0.4331(3) 0.0562(9) Uani 1 1 d .
H11 H 0.2187 0.5396 0.4593 0.067 Uiso 1 1 calc R
C12 C 0.3256(4) 0.5021(3) 0.3391(3) 0.0612(10) Uani 1 1 d .
H12 H 0.2657 0.4512 0.2994 0.073 Uiso 1 1 calc R
C13 C 0.4393(4) 0.5231(3) 0.3013(2) 0.0579(9) Uani 1 1 d .
H13 H 0.4562 0.4854 0.2367 0.070 Uiso 1 1 calc R
C14 C 0.5278(3) 0.5963(3) 0.3541(2) 0.0548(9) Uani 1 1 d .
H14 H 0.6050 0.6108 0.3267 0.066 Uiso 1 1 calc R
C15 C 0.5022(3) 0.6500(2) 0.4501(2) 0.0368(6) Uani 1 1 d .
C16 C 0.5655(3) 0.7302(3) 0.5278(2) 0.0386(6) Uani 1 1 d .
H16 H 0.6454 0.7656 0.5259 0.046 Uiso 1 1 calc R
C17 C 0.4908(2) 0.7459(2) 0.60382(19) 0.0310(5) Uani 1 1 d .
C18 C 0.5110(2) 0.8145(2) 0.70433(19) 0.0294(5) Uani 1 1 d .
C19 C 0.1356(3) 1.0845(2) 1.1535(2) 0.0374(6) Uani 1 1 d .
H19A H 0.1346 1.1044 1.0865 0.045 Uiso 1 1 calc R
H19B H 0.0600 1.0361 1.1535 0.045 Uiso 1 1 calc R
C20 C 0.1193(3) 1.1908(2) 1.2279(2) 0.0415(7) Uani 1 1 d .
H20A H 0.1976 1.2373 1.2332 0.043(8) Uiso 1 1 calc R
H20B H 0.0485 1.2329 1.2018 0.056(10) Uiso 1 1 calc R
C21 C 0.0925(3) 1.1729(3) 1.3308(2) 0.0427(7) Uani 1 1 d .
H21A H 0.1628 1.1306 1.3573 0.051 Uiso 1 1 calc R
H21B H 0.0134 1.1278 1.3263 0.051 Uiso 1 1 calc R
C22 C 0.0784(4) 1.2826(3) 1.4032(3) 0.0583(9) Uani 1 1 d .
H22A H 0.0629 1.2669 1.4691 0.087 Uiso 1 1 calc R
H22B H 0.0068 1.3235 1.3788 0.087 Uiso 1 1 calc R
H22C H 0.1566 1.3276 1.4081 0.087 Uiso 1 1 calc R
C23 C 0.3637(3) 0.8703(3) 1.2616(2) 0.0497(8) Uani 1 1 d .
H23A H 0.3304 0.7955 1.2293 0.060 Uiso 1 1 calc R
H23B H 0.4576 0.8681 1.2639 0.060 Uiso 1 1 calc R
C24 C 0.3225(5) 0.8956(4) 1.3714(4) 0.0907(15) Uani 1 1 d .
H24A H 0.3742 0.8512 1.4127 0.109 Uiso 1 1 calc R
H24B H 0.3391 0.9754 1.3996 0.109 Uiso 1 1 calc R
C25 C 0.1873(5) 0.8694(4) 1.3756(3) 0.0812(13) Uani 1 1 d .
H25A H 0.1695 0.7908 1.3439 0.097 Uiso 1 1 calc R
H25B H 0.1353 0.9171 1.3377 0.097 Uiso 1 1 calc R
C26 C 0.1504(2) 0.8873(2) 1.48055(17) 0.1049(18) Uani 1 1 d .
H26A H 0.0602 0.8679 1.4809 0.157 Uiso 1 1 calc R
H26B H 0.1652 0.9656 1.5114 0.157 Uiso 1 1 calc R
H26C H 0.2017 0.8400 1.5182 0.157 Uiso 1 1 calc R
C27 C 0.2578(2) 0.9719(2) 0.86135(17) 0.0321(6) Uani 1 1 d R
H27A H 0.1995 0.9125 0.8241 0.039 Uiso 1 1 calc R
H27B H 0.2103 1.0169 0.9136 0.039 Uiso 1 1 calc R
C28 C 0.2968(3) 1.0459(2) 0.7903(2) 0.0364(6) Uani 1 1 d .
H28A H 0.3483 1.0020 0.7401 0.044 Uiso 1 1 calc R
H28B H 0.3513 1.1077 0.8283 0.044 Uiso 1 1 calc R
C29 C 0.1856(3) 1.0943(3) 0.7367(2) 0.0450(7) Uani 1 1 d .
H29A H 0.1351 1.1404 0.7863 0.054 Uiso 1 1 calc R
H29B H 0.1299 1.0330 0.6994 0.054 Uiso 1 1 calc R
C30 C 0.2299(4) 1.1653(3) 0.6649(3) 0.0644(10) Uani 1 1 d .
H30A H 0.1560 1.1956 0.6320 0.097 Uiso 1 1 calc R
H30B H 0.2781 1.1195 0.6147 0.097 Uiso 1 1 calc R
H30C H 0.2843 1.2267 0.7017 0.097 Uiso 1 1 calc R
C31 C 0.4827(2) 0.7490(2) 0.9743(2) 0.0320(6) Uani 1 1 d .
H31A H 0.4811 0.7573 1.0475 0.038 Uiso 1 1 calc R
H31B H 0.4240 0.6866 0.9439 0.038 Uiso 1 1 calc R
C32 C 0.6159(3) 0.7176(3) 0.9467(2) 0.0431(7) Uani 1 1 d .
H32A H 0.6765 0.7768 0.9813 0.052 Uiso 1 1 calc R
H32B H 0.6200 0.7134 0.8741 0.052 Uiso 1 1 calc R
C33 C 0.6565(3) 0.6066(3) 0.9740(3) 0.0514(8) Uani 1 1 d .
H33A H 0.5901 0.5494 0.9466 0.062 Uiso 1 1 calc R
H33B H 0.7359 0.5835 0.9424 0.062 Uiso 1 1 calc R
C34 C 0.6778(5) 0.6111(4) 1.0839(3) 0.0808(13) Uani 1 1 d .
H34A H 0.7028 0.5377 1.0969 0.121 Uiso 1 1 calc R
H34B H 0.5992 0.6329 1.1155 0.121 Uiso 1 1 calc R
H34C H 0.7454 0.6659 1.1112 0.121 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'
O O 0.0106 0.0060 '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
O4 Sn1 C23 110.17(10) . .
O4 Sn1 C19 111.83(9) . .
C23 Sn1 C19 137.92(12) . .
O4 Sn1 O2 77.66(6) . .
C23 Sn1 O2 94.67(12) . .
C19 Sn1 O2 91.70(9) . .
O4 Sn1 O5 90.86(7) . .
C23 Sn1 O5 89.32(12) . .
C19 Sn1 O5 92.53(10) . .
O2 Sn1 O5 168.52(7) . .
O4 Sn2 C31 105.27(8) 2_677 .
O4 Sn2 C27 106.49(8) 2_677 .
C31 Sn2 C27 146.10(10) . .
O4 Sn2 O4 76.11(7) 2_677 .
C31 Sn2 O4 99.10(9) . .
C27 Sn2 O4 99.70(8) . .
O4 Sn2 O6 90.28(6) 2_677 .
C31 Sn2 O6 85.30(9) . .
C27 Sn2 O6 83.00(8) . .
O4 Sn2 O6 166.35(6) . .
C1 O1 C8 105.61(19) . .
C9 O2 Sn1 118.45(16) . .
Sn1 O4 Sn2 137.98(8) . 2_677
Sn1 O4 Sn2 118.11(8) . .
Sn2 O4 Sn2 103.89(7) 2_677 .
C18 O5 Sn1 140.41(18) 2_677 .
C18 O6 Sn2 133.64(17) . .
C10 O7 C17 105.3(2) . .
O1 C1 C2 125.1(2) . .
O1 C1 C6 110.4(2) . .
C2 C1 C6 124.4(2) . .
C1 C2 C3 115.6(3) . .
C1 C2 H2 122.2 . .
C3 C2 H2 122.2 . .
C2 C3 C4 121.8(3) . .
C2 C3 H3 119.1 . .
C4 C3 H3 119.1 . .
C5 C4 C3 122.1(3) . .
C5 C4 H4 119.0 . .
C3 C4 H4 119.0 . .
C4 C5 C6 117.7(3) . .
C4 C5 H5 121.2 . .
C6 C5 H5 121.2 . .
C1 C6 C5 118.4(3) . .
C1 C6 C7 105.6(2) . .
C5 C6 C7 135.9(3) . .
C8 C7 C6 106.7(2) . .
C8 C7 H7 126.7 . .
C6 C7 H7 126.7 . .
C7 C8 O1 111.6(2) . .
C7 C8 C9 131.0(2) . .
O1 C8 C9 117.4(2) . .
O3 C9 O2 124.1(3) . .
O3 C9 C8 119.9(2) . .
O2 C9 C8 116.0(2) . .
O7 C10 C11 125.5(3) . .
O7 C10 C15 110.8(2) . .
C11 C10 C15 123.7(3) . .
C10 C11 C12 116.1(3) . .
C10 C11 H11 121.9 . .
C12 C11 H11 121.9 . .
C11 C12 C13 121.5(3) . .
C11 C12 H12 119.2 . .
C13 C12 H12 119.2 . .
C14 C13 C12 121.8(3) . .
C14 C13 H13 119.1 . .
C12 C13 H13 119.1 . .
C13 C14 C15 118.3(3) . .
C13 C14 H14 120.9 . .
C15 C14 H14 120.9 . .
C10 C15 C14 118.5(3) . .
C10 C15 C16 105.1(2) . .
C14 C15 C16 136.4(3) . .
C17 C16 C15 107.0(3) . .
C17 C16 H16 126.5 . .
C15 C16 H16 126.5 . .
C16 C17 O7 111.8(2) . .
C16 C17 C18 130.6(2) . .
O7 C17 C18 117.5(2) . .
O6 C18 O5 126.7(2) . 2_677
O6 C18 C17 118.9(2) . .
O5 C18 C17 114.4(2) 2_677 .
C20 C19 Sn1 118.74(19) . .
C20 C19 H19A 107.6 . .
Sn1 C19 H19A 107.6 . .
C20 C19 H19B 107.6 . .
Sn1 C19 H19B 107.6 . .
H19A C19 H19B 107.1 . .
C21 C20 C19 114.5(3) . .
C21 C20 H20A 108.6 . .
C19 C20 H20A 108.6 . .
C21 C20 H20B 108.6 . .
C19 C20 H20B 108.6 . .
H20A C20 H20B 107.6 . .
C20 C21 C22 112.4(3) . .
C20 C21 H21A 109.1 . .
C22 C21 H21A 109.1 . .
C20 C21 H21B 109.1 . .
C22 C21 H21B 109.1 . .
H21A C21 H21B 107.9 . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C24 C23 Sn1 114.3(2) . .
C24 C23 H23A 108.7 . .
Sn1 C23 H23A 108.7 . .
C24 C23 H23B 108.7 . .
Sn1 C23 H23B 108.7 . .
H23A C23 H23B 107.6 . .
C25 C24 C23 111.7(4) . .
C25 C24 H24A 109.3 . .
C23 C24 H24A 109.3 . .
C25 C24 H24B 109.3 . .
C23 C24 H24B 109.3 . .
H24A C24 H24B 107.9 . .
C24 C25 C26 111.5(4) . .
C24 C25 H25A 109.3 . .
C26 C25 H25A 109.3 . .
C24 C25 H25B 109.3 . .
C26 C25 H25B 109.3 . .
H25A C25 H25B 108.0 . .
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 . .
C28 C27 Sn2 114.15(16) . .
C28 C27 H27A 108.7 . .
Sn2 C27 H27A 108.7 . .
C28 C27 H27B 108.7 . .
Sn2 C27 H27B 108.7 . .
H27A C27 H27B 107.6 . .
C27 C28 C29 113.9(2) . .
C27 C28 H28A 108.8 . .
C29 C28 H28A 108.8 . .
C27 C28 H28B 108.8 . .
C29 C28 H28B 108.8 . .
H28A C28 H28B 107.7 . .
C28 C29 C30 111.6(3) . .
C28 C29 H29A 109.3 . .
C30 C29 H29A 109.3 . .
C28 C29 H29B 109.3 . .
C30 C29 H29B 109.3 . .
H29A C29 H29B 108.0 . .
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 . .
C32 C31 Sn2 115.90(18) . .
C32 C31 H31A 108.3 . .
Sn2 C31 H31A 108.3 . .
C32 C31 H31B 108.3 . .
Sn2 C31 H31B 108.3 . .
H31A C31 H31B 107.4 . .
C31 C32 C33 112.9(3) . .
C31 C32 H32A 109.0 . .
C33 C32 H32A 109.0 . .
C31 C32 H32B 109.0 . .
C33 C32 H32B 109.0 . .
H32A C32 H32B 107.8 . .
C34 C33 C32 113.1(3) . .
C34 C33 H33A 109.0 . .
C32 C33 H33A 109.0 . .
C34 C33 H33B 109.0 . .
C32 C33 H33B 109.0 . .
H33A C33 H33B 107.8 . .
C33 C34 H34A 109.5 . .
C33 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C33 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sn1 O4 2.0197(16) .
Sn1 C23 2.125(3) .
Sn1 C19 2.130(3) .
Sn1 O2 2.1944(17) .
Sn1 O5 2.1977(19) .
Sn2 O4 2.0657(16) 2_677
Sn2 C31 2.122(2) .
Sn2 C27 2.122(2) .
Sn2 O4 2.1577(16) .
Sn2 O6 2.3459(18) .
O1 C1 1.371(3) .
O1 C8 1.385(3) .
O2 C9 1.297(3) .
O3 C9 1.224(3) .
O4 Sn2 2.0657(16) 2_677
O5 C18 1.253(3) 2_677
O6 C18 1.244(3) .
O7 C10 1.374(3) .
O7 C17 1.375(3) .
C1 C2 1.377(4) .
C1 C6 1.391(4) .
C2 C3 1.378(4) .
C2 H2 0.9500 .
C3 C4 1.386(5) .
C3 H3 0.9500 .
C4 C5 1.373(5) .
C4 H4 0.9500 .
C5 C6 1.403(4) .
C5 H5 0.9500 .
C6 C7 1.434(4) .
C7 C8 1.345(4) .
C7 H7 0.9500 .
C8 C9 1.469(4) .
C10 C11 1.378(4) .
C10 C15 1.385(4) .
C11 C12 1.381(5) .
C11 H11 0.9500 .
C12 C13 1.382(5) .
C12 H12 0.9500 .
C13 C14 1.360(5) .
C13 H13 0.9500 .
C14 C15 1.405(4) .
C14 H14 0.9500 .
C15 C16 1.431(4) .
C16 C17 1.338(4) .
C16 H16 0.9500 .
C17 C18 1.476(3) .
C18 O5 1.253(3) 2_677
C19 C20 1.518(4) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 C21 1.511(4) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 C22 1.530(4) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 C24 1.573(6) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 C25 1.468(6) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 C26 1.494(5) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 C28 1.517(3) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 C29 1.518(4) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 C30 1.519(5) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 C32 1.516(4) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 C33 1.525(4) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 C34 1.495(5) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
