#------------------------------------------------------------------------------
#$Date: 2014-07-12 01:16:09 +0300 (Sat, 12 Jul 2014) $
#$Revision: 120081 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/01/4300128.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_4300128
loop_
_publ_author_name
'Booyong S. Lim'
'James P. Donahue'
'R. H. Holm'
_publ_contact_author             R.H.Holm
_publ_contact_author_address
;
   R.H.Holm
   Dept. of Chemistry and Chemical Biology 
   Harvard University 
   Cambridge, MA 02138
   USA
;
_publ_contact_author_email       holm@chemistry.harvard.edu
_publ_section_title
;
Synthesis and Structures of Bis(dithiolene)molybdenum Complexes Related to
the Active Sites of the DMSO Reductase Enzyme Family
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              263
_journal_page_last               273
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C51 H63 Mo N S5'
_chemical_formula_weight         946.26
_chemical_name_systematic
; 
 [Mo(SC6H2-2,4,6-Pri3)(S2C2Ph2)2](Et4N)
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.314(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.4054(18)
_cell_length_b                   15.2554(12)
_cell_length_c                   19.4653(16)
_cell_measurement_temperature    213(2)
_cell_volume                     5019.2(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_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  0.0469
_diffrn_reflns_av_sigmaI/netI    0.0694
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            32413
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.20
_exptl_absorpt_coefficient_mu    0.502
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bar
_exptl_crystal_F_000             1992
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.404
_refine_diff_density_min         -0.445
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         12072
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0795
_refine_ls_R_factor_gt           0.0381
_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)+(0.0300P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0724
_refine_ls_wR_factor_ref         0.0811
_reflns_number_gt                7892
_reflns_number_total             12072
_reflns_threshold_expression     >2sigma(I)
_cod_database_code               4300128
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
Mo1 Mo 0.367898(11) 0.302452(13) 0.334585(11) 0.02559(6) Uani 1 1 d . . .
S1 S 0.44876(3) 0.20499(4) 0.42201(3) 0.03065(14) Uani 1 1 d . . .
S2 S 0.48820(3) 0.35781(4) 0.34195(3) 0.02894(14) Uani 1 1 d . . .
S3 S 0.32135(4) 0.44501(4) 0.31692(3) 0.03071(14) Uani 1 1 d . . .
S4 S 0.28384(3) 0.28873(4) 0.39635(3) 0.03191(14) Uani 1 1 d . . .
S5 S 0.31084(3) 0.22879(4) 0.22148(3) 0.03162(14) Uani 1 1 d . . .
N1 N 0.51802(12) 0.32714(13) 0.65042(11) 0.0343(5) Uani 1 1 d . . .
C1 C 0.54809(13) 0.21854(15) 0.43190(12) 0.0289(5) Uani 1 1 d . . .
C2 C 0.56564(13) 0.28548(15) 0.39594(12) 0.0281(5) Uani 1 1 d . . .
C3 C 0.23965(14) 0.45168(16) 0.34284(13) 0.0312(6) Uani 1 1 d . . .
C4 C 0.22280(14) 0.38285(16) 0.37728(13) 0.0315(6) Uani 1 1 d . . .
C5 C 0.60500(14) 0.15498(16) 0.48432(13) 0.0312(6) Uani 1 1 d . . .
C6 C 0.58243(16) 0.06820(17) 0.48625(14) 0.0389(6) Uani 1 1 d . . .
H6A H 0.5330 0.0495 0.4528 0.047 Uiso 1 1 calc R . .
C7 C 0.63258(17) 0.00951(18) 0.53715(16) 0.0476(7) Uani 1 1 d . . .
H7A H 0.6165 -0.0482 0.5378 0.057 Uiso 1 1 calc R . .
C8 C 0.70620(18) 0.0359(2) 0.58688(17) 0.0549(8) Uani 1 1 d . . .
H8A H 0.7399 -0.0037 0.6211 0.066 Uiso 1 1 calc R . .
C9 C 0.72933(17) 0.1212(2) 0.58547(15) 0.0517(8) Uani 1 1 d . . .
H9A H 0.7791 0.1394 0.6188 0.062 Uiso 1 1 calc R . .
C10 C 0.67915(15) 0.18056(17) 0.53480(13) 0.0390(6) Uani 1 1 d . . .
H10A H 0.6955 0.2382 0.5347 0.047 Uiso 1 1 calc R . .
C11 C 0.64361(14) 0.30516(17) 0.39369(13) 0.0357(6) Uani 1 1 d . . .
C12 C 0.68888(15) 0.2394(2) 0.38075(14) 0.0462(7) Uani 1 1 d . . .
H12A H 0.6712 0.1817 0.3757 0.055 Uiso 1 1 calc R . .
C13 C 0.75960(18) 0.2586(3) 0.37528(17) 0.0707(10) Uani 1 1 d . . .
H13A H 0.7885 0.2139 0.3656 0.085 Uiso 1 1 calc R . .
C14 C 0.7874(2) 0.3418(3) 0.3839(2) 0.0850(13) Uani 1 1 d . . .
H14A H 0.8353 0.3538 0.3803 0.102 Uiso 1 1 calc R . .
C15 C 0.7448(2) 0.4086(3) 0.3980(2) 0.0807(12) Uani 1 1 d . . .
H15A H 0.7642 0.4656 0.4047 0.097 Uiso 1 1 calc R . .
C16 C 0.67242(17) 0.3903(2) 0.40213(17) 0.0554(8) Uani 1 1 d . . .
H16A H 0.6432 0.4356 0.4106 0.066 Uiso 1 1 calc R . .
C17 C 0.19589(14) 0.53556(16) 0.32669(14) 0.0337(6) Uani 1 1 d . . .
C18 C 0.15932(15) 0.56681(17) 0.25359(15) 0.0415(7) Uani 1 1 d . . .
H18A H 0.1623 0.5342 0.2144 0.050 Uiso 1 1 calc R . .
C19 C 0.11885(16) 0.64536(19) 0.23861(18) 0.0511(8) Uani 1 1 d . . .
H19A H 0.0944 0.6650 0.1895 0.061 Uiso 1 1 calc R . .
C20 C 0.11449(17) 0.69465(19) 0.2958(2) 0.0571(8) Uani 1 1 d . . .
H20A H 0.0876 0.7478 0.2856 0.069 Uiso 1 1 calc R . .
C21 C 0.14972(17) 0.66546(19) 0.3676(2) 0.0547(8) Uani 1 1 d . . .
H21A H 0.1464 0.6988 0.4062 0.066 Uiso 1 1 calc R . .
C22 C 0.19034(16) 0.58700(18) 0.38381(16) 0.0444(7) Uani 1 1 d . . .
H22A H 0.2142 0.5682 0.4332 0.053 Uiso 1 1 calc R . .
C23 C 0.15423(15) 0.37746(16) 0.39908(14) 0.0356(6) Uani 1 1 d . . .
C24 C 0.16319(17) 0.3537(2) 0.47009(16) 0.0541(8) Uani 1 1 d . . .
H24A H 0.2136 0.3420 0.5058 0.065 Uiso 1 1 calc R . .
C25 C 0.0991(2) 0.3468(2) 0.4897(2) 0.0760(11) Uani 1 1 d . . .
H25A H 0.1064 0.3303 0.5380 0.091 Uiso 1 1 calc R . .
C26 C 0.0243(2) 0.3645(2) 0.4375(2) 0.0778(11) Uani 1 1 d . . .
H26A H -0.0190 0.3609 0.4506 0.093 Uiso 1 1 calc R . .
C27 C 0.01385(18) 0.3873(2) 0.3663(2) 0.0645(9) Uani 1 1 d . . .
H27A H -0.0368 0.3982 0.3308 0.077 Uiso 1 1 calc R . .
C28 C 0.07817(15) 0.39425(19) 0.34672(16) 0.0483(7) Uani 1 1 d . . .
H28A H 0.0705 0.4103 0.2982 0.058 Uiso 1 1 calc R . .
C29 C 0.21327(13) 0.27574(16) 0.18129(12) 0.0306(6) Uani 1 1 d . . .
C30 C 0.20000(15) 0.35001(17) 0.13545(13) 0.0375(6) Uani 1 1 d . . .
C31 C 0.12328(18) 0.38293(19) 0.10381(15) 0.0501(8) Uani 1 1 d . . .
H31A H 0.1133 0.4319 0.0729 0.060 Uiso 1 1 calc R . .
C32 C 0.06151(17) 0.3456(2) 0.11659(16) 0.0559(8) Uani 1 1 d . . .
C33 C 0.07676(16) 0.2727(2) 0.16153(15) 0.0497(8) Uani 1 1 d . . .
H33A H 0.0352 0.2471 0.1701 0.060 Uiso 1 1 calc R . .
C35 C 0.15166(14) 0.23534(17) 0.19484(13) 0.0351(6) Uani 1 1 d . . .
C36 C 0.26620(18) 0.39216(17) 0.11832(15) 0.0466(7) Uani 1 1 d . . .
H36A H 0.3157 0.3815 0.1617 0.056 Uiso 1 1 calc R . .
C37 C 0.2589(2) 0.49066(19) 0.10630(19) 0.0731(10) Uani 1 1 d . . .
H37A H 0.3024 0.5117 0.0955 0.110 Uiso 1 1 calc R . .
H37B H 0.2596 0.5187 0.1507 0.110 Uiso 1 1 calc R . .
H37C H 0.2100 0.5039 0.0651 0.110 Uiso 1 1 calc R . .
C38 C 0.2734(2) 0.3469(2) 0.05206(18) 0.0730(10) Uani 1 1 d . . .
H38A H 0.2788 0.2848 0.0609 0.109 Uiso 1 1 calc R . .
H38B H 0.3192 0.3687 0.0454 0.109 Uiso 1 1 calc R . .
H38C H 0.2270 0.3584 0.0078 0.109 Uiso 1 1 calc R . .
C39 C -0.0214(2) 0.3854(3) 0.0791(2) 0.0972(14) Uani 1 1 d . . .
H39A H -0.0435 0.3422 0.1029 0.117 Uiso 1 1 calc R . .
C40 C -0.0653(2) 0.3499(3) 0.0071(2) 0.1126(18) Uani 1 1 d . . .
H40A H -0.1170 0.3759 -0.0133 0.169 Uiso 1 1 calc R . .
H40B H -0.0702 0.2876 0.0110 0.169 Uiso 1 1 calc R . .
H40C H -0.0384 0.3621 -0.0252 0.169 Uiso 1 1 calc R . .
C41 C -0.0411(2) 0.4516(3) 0.1133(3) 0.154(3) Uani 1 1 d . . .
H41A H -0.0949 0.4685 0.0847 0.230 Uiso 1 1 calc R . .
H41B H -0.0068 0.5006 0.1176 0.230 Uiso 1 1 calc R . .
H41C H -0.0356 0.4334 0.1623 0.230 Uiso 1 1 calc R . .
C42 C 0.16387(16) 0.15203(17) 0.24152(15) 0.0431(7) Uani 1 1 d . . .
H42A H 0.2178 0.1541 0.2801 0.052 Uiso 1 1 calc R . .
C43 C 0.10782(19) 0.1428(2) 0.2817(2) 0.0745(10) Uani 1 1 d . . .
H43A H 0.1113 0.1942 0.3113 0.112 Uiso 1 1 calc R . .
H43B H 0.1224 0.0922 0.3137 0.112 Uiso 1 1 calc R . .
H43C H 0.0546 0.1361 0.2455 0.112 Uiso 1 1 calc R . .
C44 C 0.1588(2) 0.0715(2) 0.19286(19) 0.0768(11) Uani 1 1 d . . .
H44A H 0.1935 0.0792 0.1672 0.115 Uiso 1 1 calc R . .
H44B H 0.1055 0.0645 0.1569 0.115 Uiso 1 1 calc R . .
H44C H 0.1744 0.0203 0.2240 0.115 Uiso 1 1 calc R . .
C45 C 0.50953(16) 0.24105(17) 0.68563(14) 0.0429(7) Uani 1 1 d . . .
H45A H 0.4613 0.2433 0.6946 0.051 Uiso 1 1 calc R . .
H45B H 0.5534 0.2357 0.7339 0.051 Uiso 1 1 calc R . .
C46 C 0.5072(2) 0.15934(18) 0.64025(17) 0.0602(9) Uani 1 1 d . . .
H46A H 0.5011 0.1086 0.6667 0.090 Uiso 1 1 calc R . .
H46B H 0.5555 0.1547 0.6328 0.090 Uiso 1 1 calc R . .
H46C H 0.4633 0.1630 0.5926 0.090 Uiso 1 1 calc R . .
C47 C 0.44103(16) 0.34488(18) 0.58358(14) 0.0435(7) Uani 1 1 d . . .
H47A H 0.4287 0.2943 0.5508 0.052 Uiso 1 1 calc R . .
H47B H 0.3990 0.3510 0.6014 0.052 Uiso 1 1 calc R . .
C48 C 0.44131(19) 0.42528(19) 0.53838(16) 0.0585(9) Uani 1 1 d . . .
H48A H 0.3912 0.4303 0.4967 0.088 Uiso 1 1 calc R . .
H48B H 0.4827 0.4202 0.5203 0.088 Uiso 1 1 calc R . .
H48C H 0.4502 0.4764 0.5694 0.088 Uiso 1 1 calc R . .
C51 C 0.53576(16) 0.39957(17) 0.70826(14) 0.0401(6) Uani 1 1 d . . .
H51A H 0.5869 0.3876 0.7480 0.048 Uiso 1 1 calc R . .
H51B H 0.5405 0.4542 0.6849 0.048 Uiso 1 1 calc R . .
C49 C 0.58570(16) 0.32379(19) 0.62409(15) 0.0460(7) Uani 1 1 d . . .
H49A H 0.5716 0.2832 0.5824 0.055 Uiso 1 1 calc R . .
H49B H 0.5916 0.3814 0.6058 0.055 Uiso 1 1 calc R . .
C50 C 0.66425(17) 0.2963(2) 0.68323(17) 0.0615(8) Uani 1 1 d . . .
H50A H 0.7035 0.2955 0.6622 0.092 Uiso 1 1 calc R . .
H50B H 0.6595 0.2387 0.7010 0.092 Uiso 1 1 calc R . .
H50C H 0.6798 0.3370 0.7241 0.092 Uiso 1 1 calc R . .
C52 C 0.47679(18) 0.41289(19) 0.74311(16) 0.0554(8) Uani 1 1 d . . .
H52A H 0.4933 0.4611 0.7775 0.083 Uiso 1 1 calc R . .
H52B H 0.4737 0.3607 0.7694 0.083 Uiso 1 1 calc R . .
H52C H 0.4258 0.4254 0.7047 0.083 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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 '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
S1 Mo1 S3 144.00(2) . . ?
S1 Mo1 S4 85.83(2) . . ?
S3 Mo1 S4 82.98(2) . . ?
S1 Mo1 S5 107.79(2) . . ?
S3 Mo1 S5 108.21(2) . . ?
S4 Mo1 S5 107.73(2) . . ?
S1 Mo1 S2 82.40(2) . . ?
S3 Mo1 S2 87.43(2) . . ?
S4 Mo1 S2 144.94(2) . . ?
S5 Mo1 S2 107.30(2) . . ?
C1 S1 Mo1 109.97(8) . . ?
C2 S2 Mo1 109.41(8) . . ?
C3 S3 Mo1 108.57(8) . . ?
C4 S4 Mo1 108.49(8) . . ?
C29 S5 Mo1 102.64(8) . . ?
C45 N1 C51 108.98(18) . . ?
C45 N1 C47 108.22(19) . . ?
C51 N1 C47 111.0(2) . . ?
C45 N1 C49 111.5(2) . . ?
C51 N1 C49 108.02(18) . . ?
C47 N1 C49 109.09(19) . . ?
C2 C1 C5 126.8(2) . . ?
C2 C1 S1 118.73(17) . . ?
C5 C1 S1 114.36(17) . . ?
C1 C2 C11 127.0(2) . . ?
C1 C2 S2 118.43(18) . . ?
C11 C2 S2 114.51(17) . . ?
C4 C3 C17 124.6(2) . . ?
C4 C3 S3 119.13(18) . . ?
C17 C3 S3 116.26(18) . . ?
C3 C4 C23 125.1(2) . . ?
C3 C4 S4 119.01(18) . . ?
C23 C4 S4 115.85(18) . . ?
C10 C5 C6 118.0(2) . . ?
C10 C5 C1 121.9(2) . . ?
C6 C5 C1 120.0(2) . . ?
C7 C6 C5 120.9(3) . . ?
C8 C7 C6 120.4(3) . . ?
C9 C8 C7 119.3(3) . . ?
C8 C9 C10 120.6(3) . . ?
C5 C10 C9 120.8(3) . . ?
C16 C11 C12 118.0(3) . . ?
C16 C11 C2 121.0(2) . . ?
C12 C11 C2 121.0(2) . . ?
C13 C12 C11 120.9(3) . . ?
C14 C13 C12 120.8(3) . . ?
C13 C14 C15 120.0(3) . . ?
C14 C15 C16 119.7(4) . . ?
C11 C16 C15 120.7(3) . . ?
C18 C17 C22 117.5(2) . . ?
C18 C17 C3 121.0(2) . . ?
C22 C17 C3 121.5(2) . . ?
C19 C18 C17 121.0(3) . . ?
C20 C19 C18 120.3(3) . . ?
C21 C20 C19 119.8(3) . . ?
C20 C21 C22 120.9(3) . . ?
C21 C22 C17 120.6(3) . . ?
C24 C23 C28 118.1(2) . . ?
C24 C23 C4 121.7(2) . . ?
C28 C23 C4 120.2(2) . . ?
C23 C24 C25 121.5(3) . . ?
C26 C25 C24 119.8(3) . . ?
C27 C26 C25 119.8(3) . . ?
C26 C27 C28 120.4(3) . . ?
C27 C28 C23 120.4(3) . . ?
C30 C29 C35 121.6(2) . . ?
C30 C29 S5 119.39(19) . . ?
C35 C29 S5 119.00(19) . . ?
C31 C30 C29 117.6(3) . . ?
C31 C30 C36 120.6(3) . . ?
C29 C30 C36 121.7(2) . . ?
C32 C31 C30 122.4(3) . . ?
C33 C32 C31 118.3(3) . . ?
C33 C32 C39 122.5(3) . . ?
C31 C32 C39 119.2(3) . . ?
C32 C33 C35 122.9(3) . . ?
C33 C35 C29 117.2(2) . . ?
C33 C35 C42 120.2(2) . . ?
C29 C35 C42 122.5(2) . . ?
C38 C36 C37 110.6(2) . . ?
C38 C36 C30 109.9(2) . . ?
C37 C36 C30 114.9(2) . . ?
C41 C39 C40 128.4(3) . . ?
C41 C39 C32 118.5(3) . . ?
C40 C39 C32 112.9(3) . . ?
C35 C42 C43 114.3(2) . . ?
C35 C42 C44 110.0(2) . . ?
C43 C42 C44 110.8(2) . . ?
N1 C45 C46 115.6(2) . . ?
C48 C47 N1 115.2(2) . . ?
C52 C51 N1 116.8(2) . . ?
C50 C49 N1 114.6(2) . . ?
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
Mo1 S1 2.3059(6) . ?
Mo1 S3 2.3127(6) . ?
Mo1 S4 2.3141(6) . ?
Mo1 S5 2.3200(6) . ?
Mo1 S2 2.3206(6) . ?
S1 C1 1.773(2) . ?
S2 C2 1.780(2) . ?
S3 C3 1.768(2) . ?
S4 C4 1.770(2) . ?
S5 C29 1.799(2) . ?
N1 C45 1.518(3) . ?
N1 C51 1.518(3) . ?
N1 C47 1.521(3) . ?
N1 C49 1.524(3) . ?
C1 C2 1.347(3) . ?
C1 C5 1.494(3) . ?
C2 C11 1.484(3) . ?
C3 C4 1.346(3) . ?
C3 C17 1.478(3) . ?
C4 C23 1.484(3) . ?
C5 C10 1.385(3) . ?
C5 C6 1.392(3) . ?
C6 C7 1.382(3) . ?
C7 C8 1.377(4) . ?
C8 C9 1.374(4) . ?
C9 C10 1.387(3) . ?
C11 C16 1.388(4) . ?
C11 C12 1.389(4) . ?
C12 C13 1.379(4) . ?
C13 C14 1.354(5) . ?
C14 C15 1.379(5) . ?
C15 C16 1.394(4) . ?
C17 C18 1.395(3) . ?
C17 C22 1.397(3) . ?
C18 C19 1.380(4) . ?
C19 C20 1.372(4) . ?
C20 C21 1.361(4) . ?
C21 C22 1.380(4) . ?
C23 C24 1.374(4) . ?
C23 C28 1.391(3) . ?
C24 C25 1.380(4) . ?
C25 C26 1.375(4) . ?
C26 C27 1.366(4) . ?
C27 C28 1.384(4) . ?
C29 C30 1.403(3) . ?
C29 C35 1.404(3) . ?
C30 C31 1.392(4) . ?
C30 C36 1.527(4) . ?
C31 C32 1.379(4) . ?
C32 C33 1.374(4) . ?
C32 C39 1.533(4) . ?
C33 C35 1.392(3) . ?
C35 C42 1.526(4) . ?
C36 C38 1.515(4) . ?
C36 C37 1.518(4) . ?
C39 C41 1.335(5) . ?
C39 C40 1.420(5) . ?
C42 C43 1.528(4) . ?
C42 C44 1.532(4) . ?
C45 C46 1.518(4) . ?
C47 C48 1.511(4) . ?
C51 C52 1.504(4) . ?
C49 C50 1.508(4) . ?
_journal_paper_doi 10.1021/ic9908672
