data_2010334
_journal_name_full  'Acta Crystallographica'
_journal_year  1994
_journal_volume  C50
_journal_page_first  2098
_journal_page_last  2100
_publ_section_title
;
Stereochemistry of Rings. XVIII.*
8-tert-Butyl-1,4-dithiaspiro[4,5]decane
[Part XVII. Bocelli, 1990.]
;
loop_
_publ_author_name
  'Gabriele Bocelli'
  'Andrea Cantoni'
  'Pietro Cozzini'
_chemical_formula_sum  'C12 H22 S2'
_chemical_formula_weight  230.43
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P c a 21'
_cell_length_a  10.041(2)
_cell_length_b  17.962(2)
_cell_length_c  7.259(3)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  1309.2(6)
_cell_formula_units_Z  4.00
_cell_measurement_temperature  room
_exptl_crystal_density_diffrn  1.169
_diffrn_ambient_temperature  room
_refine_ls_R_factor_obs  0.066
_refine_ls_wR_factor_obs  0.068
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_type_symbol
  S1 -0.1225(2) 0.16430(10)
  0.55790 0.0849(12) aniso . . S
  S2 0.1252(2) 0.07940(10)
  0.5172(7) 0.0687(9) aniso . . S
  C1 -0.1014(12) 0.0865(8) 0.706(2)  0.087(4) aniso . . C
  C2 0.0458(11) 0.0744(6) 0.7423(19) 0.084(5) aniso . . C
  C3 0.0387(7) 0.1628(4) 0.4426(17) 0.053(3)  aniso . . C
  C4 0.1178(8) 0.2328(4) 0.4909(19) 0.059(4)  aniso . . C
  C5 0.0587(9) 0.3034(4) 0.4139(17) 0.067(4)  aniso . . C
  C6 0.0465(8) 0.3004(4) 0.2045(16) 0.052(3)  aniso . . C
  C7 -0.0360(13) 0.2312(5) 0.1531(19) 0.069(5) aniso . . C
  C8 0.0216(12) 0.1608(4) 0.2319(18) 0.062(4)  aniso . . C
  C9 0.0001(9) 0.3730(4) 0.113(2)  0.068(3)  aniso . . C
  C10 -0.1400(13) 0.3952(9) 0.166(2)  0.096(6) aniso . . C
  C11 0.0968(18) 0.4361(6) 0.156(2)  0.097(6) aniso . . C
  C12 0.0033(18) 0.3633(7) -0.0954(18) 0.095(5) aniso . . C
  H1A -0.148(13) 0.038(7) 0.73(2)  0.12(4)  iso . C1 H
  H1B -0.129(12) 0.094(7) 0.85(3)  0.09(4)  iso . C1 H
  H2A 0.05(3)  0.094(17) 0.84(6)  0.30(9)  iso . C1 H
  H2B 0.058(7) 0.024(4) 0.821(13) 0.052(19) iso . C2 H
  H4A 0.202(11) 0.212(6) 0.399(19) 0.10(4)  iso . C4 H
  H4B 0.148(17) 0.233(10) 0.61(3)  0.12(6)  iso . C4 H
  H5A -0.043(8) 0.306(4) 0.464(14) 0.05(2)  iso . C5 H
  H5B 0.093(8) 0.352(5) 0.509(14) 0.11(2)  iso . C5 H
  H6 0.137(9) 0.294(5) 0.138(17) 0.06(3)  iso . C6 H
  H7A -0.045(16) 0.228(8) 0.01(3)  0.08(6)  iso . C7 H
  H7B -0.121(9) 0.238(4) 0.221(14) 0.05(2)  iso . C7 H
  H8A 0.103(9) 0.145(4) 0.193(13) 0.051(18) iso . C8 H
  H8B -0.05(3)  0.121(14) 0.24(4)  0.21(9)  iso . C8 H
  H10A -0.142(10) 0.402(5) 0.29(2)  0.02(3)  iso . C10 H
  H10B -0.184(9) 0.357(4) 0.076(16) 0.06(3)  iso . C10 H
  H10C -0.174(13) 0.453(6) 0.11(2)  0.10(4)  iso . C10 H
  H11A 0.111(15) 0.439(9) 0.27(4)  0.09(7)  iso . C11 H
  H11B 0.084(14) 0.484(8) 0.09(3)  0.11(4)  iso . C11 H
  H11C 0.163(15) 0.417(8) 0.07(3)  0.11(5)  iso . C11 H
  H12A 0.11(2)  0.346(13) -0.14(4)  0.22(8)  iso . C12 H
  H12B -0.02(2)  0.313(12) -0.19(4)  0.14(7)  iso . C12 H
  H12C -0.013(18) 0.396(11) -0.17(4)  0.19(7)  iso . C12 H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  S1 0.0457(14) 0.0932(15) 0.116(3)  0.0230(18) 0.0196(14) 0.0072(9)
  S2 0.0587(13) 0.0553(10) 0.092(2)  0.0003(12) 0.0010(12) 0.0066(7)
  C1 0.073(6)  0.109(8)  0.079(10)  0.003(7)  0.016(7)  -0.015(5)
  C2 0.078(7)  0.079(5)  0.095(10)  0.021(6)  0.007(8)  -0.000(4)
  C3 0.038(4)  0.048(3)  0.074(8)  -0.010(4)  -0.005(5)  0.002(2)
  C4 0.057(5)  0.052(3)  0.069(9)  -0.007(4)  -0.012(5)  -0.006(3)
  C5 0.061(5)  0.052(4)  0.087(8)  -0.014(5)  -0.008(5)  -0.002(3)
  C6 0.046(4)  0.049(4)  0.061(7)  -0.009(3)  -0.006(5)  0.002(3)
  C7 0.064(7)  0.058(5)  0.084(11)  -0.006(4)  -0.014(8)  -0.012(3)
  C8 0.070(6)  0.050(4)  0.066(7)  -0.012(4)  -0.005(6)  -0.011(4)
  C9 0.064(5)  0.052(4)  0.087(9)  -0.003(4)  0.010(6)  0.004(4)
  C10 0.082(8)  0.119(9)  0.087(14)  0.000(9)  0.017(8)  0.053(7)
  C11 0.128(12)  0.051(4)  0.111(14)  -0.003(6)  -0.020(11)  -0.004(6)
  C12 0.133(10)  0.076(5)  0.075(9)  0.012(6)  -0.004(8)  0.024(7)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
  S1 C1 1.777(15) yes
  S1 C3 1.822(8) yes
  S2 C2 1.820(14) yes
  S2 C3 1.814(8) yes
  C1 C2 1.517(17) yes
  C1 H1A 1.00(12) no
  C1 H1B 1.08(19) no
  C2 H2B 1.07(7) no
  C3 C4 1.528(11) yes
  C3 C8 1.539(18) yes
  C4 C5 1.508(12) yes
  C4 H4A 1.14(12) no
  C4 H4B 0.9(2)  no
  C5 C6 1.526(17) yes
  C5 H5A 1.09(8) no
  C5 H5B 1.17(9) no
  C6 C7 1.540(13) yes
  C6 C9 1.536(12) yes
  C6 H6 1.03(10) no
  C7 C8 1.504(14) yes
  C7 H7A 1.1(2)  no
  C7 H7B 1.00(9) no
  C8 H8A 0.91(9) no
  C8 H8B 1.0(3)  no
  C9 C10 1.511(16) yes
  C9 C11 1.525(17) yes
  C9 C12 1.52(2)  yes
  C10 H10A 0.91(14) no
  C10 H10B 1.04(10) no
  C10 H10C 1.18(12) no
  C11 H11A 0.8(3)  no
  C11 H11B 0.97(15) no
  C11 H11C 0.99(17) no
  C12 H12A 1.1(3)  no
  C12 H12B 1.2(2)  no
  C12 H12C 0.8(2)  no