#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:28:56 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179062 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/24/4302469.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_4302469
loop_
_publ_author_name
'Erwan Galardon'
'Alain Tomas'
'Mohamed Selkti'
'Pascal Roussel'
'Isabelle Artaud'
_publ_section_title
;
Synthesis, Characterization, and Reactivity of Alkyldisulfanido Zinc
Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5921
_journal_page_last               5927
_journal_paper_doi               10.1021/ic900238v
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C34 H37 B N6 S2 Zn'
_chemical_formula_weight         670.00
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90.00
_cell_angle_beta                 99.06(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.216(2)
_cell_length_b                   12.657(2)
_cell_length_c                   24.353(3)
_cell_measurement_temperature    293(2)
_cell_volume                     3414.0(10)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep III (Farrugia, 1997)'
_computing_publication_material  'WinGX - version 1.63.02 (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0944
_diffrn_reflns_av_sigmaI/netI    0.1130
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            19875
_diffrn_reflns_theta_full        30.06
_diffrn_reflns_theta_max         30.06
_diffrn_reflns_theta_min         1.69
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.874
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.890
_refine_diff_density_min         -0.559
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.939
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         9969
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.957
_refine_ls_R_factor_all          0.1538
_refine_ls_R_factor_gt           0.0591
_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)+(0.1070P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1513
_refine_ls_wR_factor_ref         0.1971
_reflns_number_gt                4626
_reflns_number_total             9969
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900238v_si_002_1.cif
_cod_data_source_block           erwc187
_cod_original_cell_volume        3414.2(9)
_cod_database_code               4302469
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Zn1 Zn 0.15572(3) 0.24814(3) 0.403333(17) 0.04338(14) Uani 1 1 d D A .
S1 S 0.33265(10) 0.21477(9) 0.37573(5) 0.0620(3) Uani 1 1 d D . .
N1 N 0.0903(2) 0.3988(2) 0.40966(12) 0.0423(6) Uani 1 1 d . . .
N2 N 0.1078(3) 0.2169(2) 0.48031(13) 0.0442(6) Uani 1 1 d . . .
N3 N -0.0046(3) 0.1763(2) 0.36741(14) 0.0499(7) Uani 1 1 d . . .
N4 N -0.0239(2) 0.4013(2) 0.42246(13) 0.0449(7) Uani 1 1 d . A .
N5 N -0.0133(3) 0.2343(2) 0.48039(13) 0.0462(7) Uani 1 1 d . A .
N6 N -0.1035(3) 0.2283(2) 0.38031(14) 0.0509(8) Uani 1 1 d . A .
C5 C 0.1215(3) 0.5000(3) 0.40249(15) 0.0449(8) Uani 1 1 d . A .
C6 C 0.2444(3) 0.5314(3) 0.39368(16) 0.0462(8) Uani 1 1 d . . .
C7 C 0.2596(4) 0.6129(3) 0.35743(18) 0.0571(10) Uani 1 1 d . A .
H7 H 0.1927 0.6458 0.3370 0.068 Uiso 1 1 calc R . .
C8 C 0.3753(4) 0.6452(4) 0.3518(2) 0.0772(14) Uani 1 1 d . . .
H8 H 0.3859 0.7001 0.3276 0.093 Uiso 1 1 calc R A .
C9 C 0.4737(4) 0.5969(4) 0.3814(2) 0.0801(15) Uani 1 1 d . A .
H9 H 0.5510 0.6185 0.3771 0.096 Uiso 1 1 calc R . .
C10 C 0.4588(4) 0.5167(4) 0.4172(2) 0.0714(13) Uani 1 1 d . . .
H10 H 0.5261 0.4840 0.4373 0.086 Uiso 1 1 calc R A .
C11 C 0.3446(3) 0.4839(3) 0.42395(19) 0.0568(10) Uani 1 1 d . A .
H11 H 0.3352 0.4300 0.4488 0.068 Uiso 1 1 calc R . .
C12 C 0.0257(3) 0.5658(3) 0.40867(18) 0.0528(9) Uani 1 1 d . . .
H12 H 0.0234 0.6389 0.4047 0.063 Uiso 1 1 calc R A .
C13 C -0.0647(3) 0.5025(3) 0.42168(17) 0.0499(9) Uani 1 1 d . A .
C14 C -0.1870(4) 0.5326(4) 0.4342(2) 0.0734(13) Uani 1 1 d . . .
H14A H -0.2481 0.5050 0.4057 0.110 Uiso 1 1 calc R A .
H14B H -0.1935 0.6081 0.4353 0.110 Uiso 1 1 calc R . .
H14C H -0.1978 0.5037 0.4695 0.110 Uiso 1 1 calc R . .
C15 C 0.1465(3) 0.1563(3) 0.52493(15) 0.0473(8) Uani 1 1 d . A .
C16 C 0.0500(4) 0.1348(3) 0.55329(18) 0.0584(10) Uani 1 1 d . . .
H16 H 0.0522 0.0949 0.5855 0.070 Uiso 1 1 calc R A .
C17 C -0.0500(3) 0.1853(3) 0.52358(17) 0.0516(9) Uani 1 1 d . A .
C18 C -0.1766(4) 0.1882(4) 0.5347(2) 0.0681(12) Uani 1 1 d . . .
H18A H -0.2074 0.2589 0.5296 0.102 Uiso 1 1 calc R A .
H18B H -0.1786 0.1661 0.5723 0.102 Uiso 1 1 calc R . .
H18C H -0.2254 0.1415 0.5095 0.102 Uiso 1 1 calc R . .
C19 C 0.2731(3) 0.1254(3) 0.53861(15) 0.0480(8) Uani 1 1 d . . .
C20 C 0.3651(4) 0.1863(3) 0.5230(2) 0.0651(12) Uani 1 1 d . A .
H20 H 0.3457 0.2488 0.5036 0.078 Uiso 1 1 calc R . .
C21 C 0.4835(4) 0.1567(4) 0.5355(2) 0.0777(14) Uani 1 1 d . . .
H21 H 0.5434 0.1987 0.5243 0.093 Uiso 1 1 calc R A .
C22 C 0.5140(5) 0.0646(5) 0.5647(2) 0.0851(16) Uani 1 1 d . A .
H22 H 0.5944 0.0439 0.5731 0.102 Uiso 1 1 calc R . .
C23 C 0.4255(5) 0.0043(4) 0.5810(3) 0.0899(17) Uani 1 1 d . . .
H23 H 0.4463 -0.0573 0.6010 0.108 Uiso 1 1 calc R A .
C24 C 0.3058(4) 0.0324(4) 0.5685(2) 0.0707(12) Uani 1 1 d . A .
H24 H 0.2467 -0.0102 0.5798 0.085 Uiso 1 1 calc R . .
C25 C -0.2046(4) 0.1954(3) 0.34699(19) 0.0604(11) Uani 1 1 d . . .
C26 C -0.3262(4) 0.2400(4) 0.3501(3) 0.0887(17) Uani 1 1 d . A .
H26A H -0.3426 0.2341 0.3875 0.133 Uiso 1 1 calc R . .
H26B H -0.3861 0.2015 0.3255 0.133 Uiso 1 1 calc R . .
H26C H -0.3282 0.3130 0.3393 0.133 Uiso 1 1 calc R . .
C27 C -0.1707(4) 0.1195(4) 0.3123(2) 0.0691(12) Uani 1 1 d . A .
H27 H -0.2211 0.0829 0.2848 0.083 Uiso 1 1 calc R . .
C28 C -0.0463(4) 0.1079(3) 0.32636(16) 0.0549(9) Uani 1 1 d . A .
C29 C 0.0333(4) 0.0311(3) 0.30510(17) 0.0630(11) Uani 1 1 d . . .
C30 C 0.1348(4) -0.0087(3) 0.33868(18) 0.0632(11) Uani 1 1 d . A .
H30 H 0.1542 0.0146 0.3752 0.076 Uiso 1 1 calc R . .
C31 C 0.2074(5) -0.0828(4) 0.3184(2) 0.0786(14) Uani 1 1 d . . .
H31 H 0.2765 -0.1072 0.3410 0.094 Uiso 1 1 calc R A .
C32 C 0.1784(6) -0.1204(4) 0.2654(2) 0.0938(17) Uani 1 1 d . A .
H32 H 0.2266 -0.1711 0.2521 0.113 Uiso 1 1 calc R . .
C33 C 0.0791(7) -0.0832(5) 0.2324(3) 0.114(2) Uani 1 1 d . . .
H33 H 0.0596 -0.1079 0.1961 0.137 Uiso 1 1 calc R A .
C34 C 0.0067(6) -0.0093(4) 0.2521(2) 0.101(2) Uani 1 1 d . A .
H34 H -0.0622 0.0142 0.2290 0.121 Uiso 1 1 calc R . .
B35 B -0.0887(4) 0.2975(3) 0.4331(2) 0.0494(10) Uani 1 1 d . . .
H35 H -0.1682 0.3134 0.4429 0.059 Uiso 1 1 calc R A .
S21 S 0.34079(15) 0.31982(12) 0.31137(7) 0.0739(4) Uani 0.85 1 d PD A 1
C1A C 0.3019(6) 0.2511(5) 0.2455(2) 0.0716(14) Uani 0.85 1 d P A 1
C2A C 0.3465(9) 0.3205(7) 0.2034(3) 0.135(3) Uani 0.85 1 d P A 1
H2A1 H 0.4323 0.3292 0.2129 0.203 Uiso 0.85 1 calc PR A 1
H2A2 H 0.3079 0.3882 0.2029 0.203 Uiso 0.85 1 calc PR A 1
H2A3 H 0.3280 0.2885 0.1673 0.203 Uiso 0.85 1 calc PR A 1
C3A C 0.1703(8) 0.2358(8) 0.2329(4) 0.144(4) Uani 0.85 1 d P A 1
H3A1 H 0.1444 0.1917 0.2608 0.217 Uiso 0.85 1 calc PR A 1
H3A2 H 0.1501 0.2027 0.1972 0.217 Uiso 0.85 1 calc PR A 1
H3A3 H 0.1307 0.3031 0.2324 0.217 Uiso 0.85 1 calc PR A 1
C4A C 0.3669(8) 0.1456(6) 0.2467(3) 0.116(3) Uani 0.85 1 d P A 1
H4A1 H 0.4525 0.1571 0.2543 0.174 Uiso 0.85 1 calc PR A 1
H4A2 H 0.3464 0.1114 0.2113 0.174 Uiso 0.85 1 calc PR A 1
H4A3 H 0.3429 0.1018 0.2752 0.174 Uiso 0.85 1 calc PR A 1
S22 S 0.3287(9) 0.1681(8) 0.3008(4) 0.089(3) Uani 0.15 1 d PD A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0013 0.0007 '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'
C C 0.0033 0.0016 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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
N1 Zn1 N2 87.88(12) . . ?
N1 Zn1 N3 98.16(12) . . ?
N2 Zn1 N3 88.09(13) . . ?
N1 Zn1 S1 122.82(8) . . ?
N2 Zn1 S1 127.35(10) . . ?
N3 Zn1 S1 122.73(10) . . ?
S22 S1 S21 58.2(3) . . ?
S22 S1 Zn1 117.2(3) . . ?
S21 S1 Zn1 104.71(7) . . ?
C5 N1 N4 106.3(3) . . ?
C5 N1 Zn1 140.3(2) . . ?
N4 N1 Zn1 113.4(2) . . ?
C15 N2 N5 106.4(3) . . ?
C15 N2 Zn1 138.2(2) . . ?
N5 N2 Zn1 111.6(2) . . ?
C28 N3 N6 106.3(3) . . ?
C28 N3 Zn1 140.1(3) . . ?
N6 N3 Zn1 111.8(2) . . ?
C13 N4 N1 110.1(3) . . ?
C13 N4 B35 129.7(3) . . ?
N1 N4 B35 120.2(3) . . ?
C17 N5 N2 110.6(3) . . ?
C17 N5 B35 128.8(3) . . ?
N2 N5 B35 120.5(3) . . ?
C25 N6 N3 110.3(3) . . ?
C25 N6 B35 130.2(3) . . ?
N3 N6 B35 118.7(3) . . ?
N1 C5 C12 109.6(3) . . ?
N1 C5 C6 122.7(3) . . ?
C12 C5 C6 127.5(3) . . ?
C7 C6 C11 119.5(3) . . ?
C7 C6 C5 120.1(3) . . ?
C11 C6 C5 120.3(3) . . ?
C6 C7 C8 119.6(4) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 H7 120.2 . . ?
C9 C8 C7 120.4(5) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C8 C9 C10 120.0(4) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C9 C10 C11 120.6(4) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C10 C11 C6 119.9(4) . . ?
C10 C11 H11 120.0 . . ?
C6 C11 H11 120.0 . . ?
C13 C12 C5 106.8(3) . . ?
C13 C12 H12 126.6 . . ?
C5 C12 H12 126.6 . . ?
N4 C13 C12 107.2(3) . . ?
N4 C13 C14 123.5(4) . . ?
C12 C13 C14 129.3(3) . . ?
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 . . ?
N2 C15 C16 109.5(3) . . ?
N2 C15 C19 121.0(3) . . ?
C16 C15 C19 129.5(3) . . ?
C17 C16 C15 106.1(3) . . ?
C17 C16 H16 127.0 . . ?
C15 C16 H16 127.0 . . ?
N5 C17 C16 107.4(3) . . ?
N5 C17 C18 123.5(4) . . ?
C16 C17 C18 129.1(4) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C24 117.6(4) . . ?
C20 C19 C15 121.8(3) . . ?
C24 C19 C15 120.6(4) . . ?
C21 C20 C19 121.7(4) . . ?
C21 C20 H20 119.1 . . ?
C19 C20 H20 119.1 . . ?
C20 C21 C22 119.9(5) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C23 C22 C21 119.4(5) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C22 C23 C24 121.5(5) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 H23 119.3 . . ?
C23 C24 C19 119.9(5) . . ?
C23 C24 H24 120.1 . . ?
C19 C24 H24 120.1 . . ?
N6 C25 C27 107.4(4) . . ?
N6 C25 C26 122.8(4) . . ?
C27 C25 C26 129.9(4) . . ?
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 C28 106.6(4) . . ?
C25 C27 H27 126.7 . . ?
C28 C27 H27 126.7 . . ?
N3 C28 C27 109.4(4) . . ?
N3 C28 C29 121.8(4) . . ?
C27 C28 C29 128.7(4) . . ?
C34 C29 C30 117.0(4) . . ?
C34 C29 C28 121.5(4) . . ?
C30 C29 C28 121.4(4) . . ?
C31 C30 C29 120.7(4) . . ?
C31 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C32 C31 C30 120.5(5) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C33 C32 C31 119.5(5) . . ?
C33 C32 H32 120.3 . . ?
C31 C32 H32 120.3 . . ?
C32 C33 C34 120.4(5) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C33 C34 C29 121.9(5) . . ?
C33 C34 H34 119.1 . . ?
C29 C34 H34 119.1 . . ?
N4 B35 N5 110.5(3) . . ?
N4 B35 N6 109.6(3) . . ?
N5 B35 N6 107.6(3) . . ?
N4 B35 H35 109.7 . . ?
N5 B35 H35 109.7 . . ?
N6 B35 H35 109.7 . . ?
C1A S21 S1 109.15(19) . . ?
C3A C1A C2A 111.5(7) . . ?
C3A C1A C4A 110.5(7) . . ?
C2A C1A C4A 108.5(6) . . ?
C3A C1A S21 109.9(5) . . ?
C2A C1A S21 105.4(5) . . ?
C4A C1A S21 110.9(4) . . ?
C1A C2A H2A1 109.5 . . ?
C1A C2A H2A2 109.5 . . ?
H2A1 C2A H2A2 109.5 . . ?
C1A C2A H2A3 109.5 . . ?
H2A1 C2A H2A3 109.5 . . ?
H2A2 C2A H2A3 109.5 . . ?
C1A C3A H3A1 109.5 . . ?
C1A C3A H3A2 109.5 . . ?
H3A1 C3A H3A2 109.5 . . ?
C1A C3A H3A3 109.5 . . ?
H3A1 C3A H3A3 109.5 . . ?
H3A2 C3A H3A3 109.5 . . ?
C1A C4A H4A1 109.5 . . ?
C1A C4A H4A2 109.5 . . ?
H4A1 C4A H4A2 109.5 . . ?
C1A C4A H4A3 109.5 . . ?
H4A1 C4A H4A3 109.5 . . ?
H4A2 C4A H4A3 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
Zn1 N1 2.058(3) . ?
Zn1 N2 2.068(3) . ?
Zn1 N3 2.081(3) . ?
Zn1 S1 2.2336(12) . ?
S1 S22 1.911(9) . ?
S1 S21 2.0681(19) . ?
N1 C5 1.347(4) . ?
N1 N4 1.366(4) . ?
N2 C15 1.344(5) . ?
N2 N5 1.376(4) . ?
N3 C28 1.349(5) . ?
N3 N6 1.369(4) . ?
N4 C13 1.360(4) . ?
N4 B35 1.542(5) . ?
N5 C17 1.341(5) . ?
N5 B35 1.541(5) . ?
N6 C25 1.351(5) . ?
N6 B35 1.542(6) . ?
C5 C12 1.385(5) . ?
C5 C6 1.482(5) . ?
C6 C7 1.385(5) . ?
C6 C11 1.381(5) . ?
C7 C8 1.389(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.364(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.366(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.379(5) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 C13 1.368(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.501(5) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.399(5) . ?
C15 C19 1.461(5) . ?
C16 C17 1.390(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.487(5) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.388(6) . ?
C19 C24 1.401(5) . ?
C20 C21 1.366(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.381(7) . ?
C21 H21 0.9300 . ?
C22 C23 1.360(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.376(6) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C27 1.372(7) . ?
C25 C26 1.489(6) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.392(6) . ?
C27 H27 0.9300 . ?
C28 C29 1.468(6) . ?
C29 C34 1.376(7) . ?
C29 C30 1.387(6) . ?
C30 C31 1.383(6) . ?
C30 H30 0.9300 . ?
C31 C32 1.367(7) . ?
C31 H31 0.9300 . ?
C32 C33 1.350(8) . ?
C32 H32 0.9300 . ?
C33 C34 1.375(8) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
B35 H35 0.9800 . ?
S21 C1A 1.816(6) . ?
C1A C3A 1.472(10) . ?
C1A C2A 1.496(9) . ?
C1A C4A 1.519(9) . ?
C2A H2A1 0.9600 . ?
C2A H2A2 0.9600 . ?
C2A H2A3 0.9600 . ?
C3A H3A1 0.9600 . ?
C3A H3A2 0.9600 . ?
C3A H3A3 0.9600 . ?
C4A H4A1 0.9600 . ?
C4A H4A2 0.9600 . ?
C4A H4A3 0.9600 . ?
