#------------------------------------------------------------------------------
#$Date: 2024-11-17 23:40:04 +0200 (Sun, 17 Nov 2024) $
#$Revision: 295979 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/32/26/4322613.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_4322613
loop_
_publ_author_name
'Ulrich Englich'
'Scott Chadwick'
'Karin Ruhlandt-Senge'
_publ_section_title
;
 Sodium and Potassium Triisopropylbenzenethiolates: Influence on
 Solid-State Structure by Metal and Donor
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              283
_journal_page_last               293
_journal_paper_doi               10.1021/ic970769l
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'C19 H31 K O S'
_chemical_formula_weight         346.61
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 98.2200(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.9079(2)
_cell_length_b                   14.7672(2)
_cell_length_c                   24.04480(10)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    150(1)
_cell_volume                     4184.75(9)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(1)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       ω
_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  0.0476
_diffrn_reflns_av_sigmaI/netI    0.0715
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            24686
_diffrn_reflns_theta_max         28.21
_diffrn_reflns_theta_min         1.62
_diffrn_standards_decay_%        no
_exptl_absorpt_coefficient_mu    0.354
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.100
_exptl_crystal_description       plate
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.447
_refine_diff_density_min         -0.311
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       0.00043(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.122
_refine_ls_goodness_of_fit_obs   1.271
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         9693
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.122
_refine_ls_restrained_S_obs      1.271
_refine_ls_R_factor_all          0.1324
_refine_ls_R_factor_obs          0.0786
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0154P)²+6.4465P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1485
_refine_ls_wR_factor_obs         0.1328
_reflns_number_observed          6151
_reflns_number_total             9693
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic970769l_4.cif
_cod_data_source_block           ube018
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0154P)^2^+6.4465P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0154P)^2^+6.4465P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4322613
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
K1 K 0.62449(7) 0.09725(6) 0.03539(4) 0.0455(2) Uani 1 d . .
K2 K 0.89313(7) -0.10648(6) 0.02903(4) 0.0437(2) Uani 1 d . .
S1 S 0.86236(7) 0.10792(6) -0.00008(4) 0.0335(2) Uani 1 d . .
C1 C 0.9183(3) 0.1978(2) 0.04524(13) 0.0283(7) Uani 1 d . .
C2 C 0.9968(3) 0.1815(2) 0.09462(14) 0.0326(8) Uani 1 d . .
C3 C 1.0373(3) 0.2537(2) 0.12916(14) 0.0381(9) Uani 1 d . .
H3A H 1.0889(3) 0.2418(2) 0.16112(14) 0.046 Uiso 1 calc R .
C4 C 1.0035(3) 0.3432(2) 0.11773(14) 0.0375(9) Uani 1 d . .
C5 C 0.9281(3) 0.3585(2) 0.06923(14) 0.0367(8) Uani 1 d . .
H5A H 0.9053(3) 0.4176(2) 0.06048(14) 0.044 Uiso 1 calc R .
C6 C 0.8849(3) 0.2891(2) 0.03284(14) 0.0311(7) Uani 1 d . .
C7 C 1.0318(3) 0.0846(2) 0.1121(2) 0.0416(9) Uani 1 d . .
H7A H 1.0260(3) 0.0480(2) 0.0778(2) 0.050 Uiso 1 calc R .
C8 C 0.9462(4) 0.0463(3) 0.1482(2) 0.0609(13) Uani 1 d . .
H8A H 0.9673(4) -0.0145(3) 0.1594(2) 0.091 Uiso 1 calc R .
H8B H 0.8717(4) 0.0461(3) 0.1268(2) 0.091 Uiso 1 calc R .
H8C H 0.9461(4) 0.0833(3) 0.1810(2) 0.091 Uiso 1 calc R .
C9 C 1.1540(4) 0.0758(3) 0.1423(2) 0.078(2) Uani 1 d . .
H9A H 1.1698(4) 0.0135(3) 0.1519(2) 0.116 Uiso 1 calc R .
H9B H 1.1627(4) 0.1117(3) 0.1760(2) 0.116 Uiso 1 calc R .
H9C H 1.2059(4) 0.0967(3) 0.1180(2) 0.116 Uiso 1 calc R .
C10 C 1.0425(4) 0.4217(3) 0.1570(2) 0.0525(11) Uani 1 d . .
H10A H 1.0353(4) 0.4770(3) 0.1341(2) 0.063 Uiso 1 calc R .
C11 C 1.1664(4) 0.4150(4) 0.1836(2) 0.081(2) Uani 1 d . .
H11A H 1.2136(4) 0.4083(4) 0.1547(2) 0.121 Uiso 1 calc R .
H11B H 1.1760(4) 0.3635(4) 0.2082(2) 0.121 Uiso 1 calc R .
H11C H 1.1876(4) 0.4690(4) 0.2048(2) 0.121 Uiso 1 calc R .
C12 C 0.9643(5) 0.4325(3) 0.2012(2) 0.0715(15) Uani 1 d . .
H12A H 0.9899(5) 0.4821(3) 0.2255(2) 0.107 Uiso 1 calc R .
H12B H 0.9650(5) 0.3779(3) 0.2228(2) 0.107 Uiso 1 calc R .
H12C H 0.8885(5) 0.4443(3) 0.1831(2) 0.107 Uiso 1 calc R .
C13 C 0.8020(3) 0.3150(2) -0.01889(15) 0.0386(9) Uani 1 d . .
H13A H 0.7879(3) 0.2606(2) -0.04224(15) 0.046 Uiso 1 calc R .
C14 C 0.6878(3) 0.3451(3) -0.0022(2) 0.0554(11) Uani 1 d . .
H14A H 0.6367(3) 0.3611(3) -0.0353(2) 0.083 Uiso 1 calc R .
H14B H 0.6995(3) 0.3966(3) 0.0223(2) 0.083 Uiso 1 calc R .
H14C H 0.6558(3) 0.2964(3) 0.0169(2) 0.083 Uiso 1 calc R .
C15 C 0.8503(4) 0.3875(3) -0.0543(2) 0.0517(10) Uani 1 d . .
H15A H 0.7954(4) 0.4017(3) -0.0864(2) 0.078 Uiso 1 calc R .
H15B H 0.9183(4) 0.3651(3) -0.0667(2) 0.078 Uiso 1 calc R .
H15C H 0.8675(4) 0.4410(3) -0.0321(2) 0.078 Uiso 1 calc R .
S2 S 0.63194(8) -0.11582(6) 0.00723(4) 0.0344(2) Uani 1 d . .
C16 C 0.6033(3) -0.2066(2) 0.05243(13) 0.0270(7) Uani 1 d . .
C17 C 0.5522(3) -0.1904(2) 0.10143(14) 0.0308(7) Uani 1 d . .
C18 C 0.5354(3) -0.2621(2) 0.13685(14) 0.0361(8) Uani 1 d . .
H18A H 0.5022(3) -0.2502(2) 0.16880(14) 0.043 Uiso 1 calc R .
C19 C 0.5661(3) -0.3510(2) 0.12670(14) 0.0356(8) Uani 1 d . .
C20 C 0.6141(3) -0.3665(2) 0.07811(14) 0.0351(8) Uani 1 d . .
H20A H 0.6346(3) -0.4253(2) 0.07011(14) 0.042 Uiso 1 calc R .
C21 C 0.6329(3) -0.2973(2) 0.04079(14) 0.0305(7) Uani 1 d . .
C22 C 0.5209(3) -0.0949(2) 0.1181(2) 0.0406(9) Uani 1 d . .
H22A H 0.5131(3) -0.0576(2) 0.0841(2) 0.049 Uiso 1 calc R .
C23 C 0.6175(4) -0.0549(3) 0.1593(2) 0.0648(13) Uani 1 d . .
H23A H 0.5974(4) 0.0051(3) 0.1697(2) 0.097 Uiso 1 calc R .
H23B H 0.6851(4) -0.0524(3) 0.1419(2) 0.097 Uiso 1 calc R .
H23C H 0.6308(4) -0.0922(3) 0.1923(2) 0.097 Uiso 1 calc R .
C24 C 0.4078(4) -0.0890(3) 0.1420(2) 0.0622(13) Uani 1 d . .
H24A H 0.3481(4) -0.1145(3) 0.1156(2) 0.093 Uiso 1 calc R .
H24B H 0.3908(4) -0.0267(3) 0.1488(2) 0.093 Uiso 1 calc R .
H24C H 0.4139(4) -0.1221(3) 0.1767(2) 0.093 Uiso 1 calc R .
C25 C 0.5515(4) -0.4290(3) 0.1672(2) 0.0446(10) Uani 1 d . .
H25A H 0.5627(4) -0.4857(3) 0.1475(2) 0.053 Uiso 1 calc R .
C26 C 0.4331(4) -0.4321(3) 0.1842(2) 0.0616(13) Uani 1 d . .
H26A H 0.3775(4) -0.4346(3) 0.1511(2) 0.092 Uiso 1 calc R .
H26B H 0.4210(4) -0.3788(3) 0.2054(2) 0.092 Uiso 1 calc R .
H26C H 0.4263(4) -0.4849(3) 0.2068(2) 0.092 Uiso 1 calc R .
C27 C 0.6410(4) -0.4250(3) 0.2189(2) 0.0645(13) Uani 1 d . .
H27A H 0.7151(4) -0.4231(3) 0.2076(2) 0.097 Uiso 1 calc R .
H27B H 0.6349(4) -0.4777(3) 0.2417(2) 0.097 Uiso 1 calc R .
H27C H 0.6297(4) -0.3717(3) 0.2403(2) 0.097 Uiso 1 calc R .
C28 C 0.6866(3) -0.3225(2) -0.01110(15) 0.0380(9) Uani 1 d . .
H28A H 0.6888(3) -0.2676(2) -0.03380(15) 0.046 Uiso 1 calc R .
C29 C 0.8095(3) -0.3553(3) 0.0052(2) 0.0516(11) Uani 1 d . .
H29A H 0.8410(3) -0.3706(3) -0.0282(2) 0.077 Uiso 1 calc R .
H29B H 0.8103(3) -0.4077(3) 0.0289(2) 0.077 Uiso 1 calc R .
H29C H 0.8538(3) -0.3080(3) 0.0250(2) 0.077 Uiso 1 calc R .
C30 C 0.6160(4) -0.3930(3) -0.0474(2) 0.0511(10) Uani 1 d . .
H30A H 0.6523(4) -0.4071(3) -0.0795(2) 0.077 Uiso 1 calc R .
H30B H 0.5416(4) -0.3691(3) -0.0597(2) 0.077 Uiso 1 calc R .
H30C H 0.6099(4) -0.4469(3) -0.0258(2) 0.077 Uiso 1 calc R .
O1 O 0.6189(3) 0.1954(2) 0.12856(12) 0.0612(8) Uani 1 d . .
C31 C 0.7088(5) 0.2388(5) 0.1627(2) 0.096(2) Uani 1 d . .
H31A H 0.7562(5) 0.2706(5) 0.1394(2) 0.115 Uiso 1 calc R .
H31B H 0.7553(5) 0.1943(5) 0.1850(2) 0.115 Uiso 1 calc R .
C32 C 0.6623(5) 0.3018(5) 0.1988(3) 0.129(3) Uani 1 d . .
H32A H 0.6834(5) 0.3631(5) 0.1902(3) 0.154 Uiso 1 calc R .
H32B H 0.6918(5) 0.2892(5) 0.2377(3) 0.154 Uiso 1 calc R .
C33 C 0.5375(4) 0.2925(3) 0.1898(2) 0.0635(13) Uani 1 d . .
H33A H 0.5016(4) 0.3459(3) 0.1716(2) 0.076 Uiso 1 calc R .
H33B H 0.5087(4) 0.2830(3) 0.2251(2) 0.076 Uiso 1 calc R .
C34 C 0.5168(4) 0.2098(3) 0.1519(2) 0.0539(11) Uani 1 d . .
H34A H 0.4995(4) 0.1573(3) 0.1735(2) 0.065 Uiso 1 calc R .
H34B H 0.4537(4) 0.2204(3) 0.1224(2) 0.065 Uiso 1 calc R .
O2 O 0.9530(3) -0.1960(2) 0.12605(12) 0.0573(8) Uani 1 d . .
C35 C 0.8745(4) -0.2329(3) 0.1597(2) 0.0593(12) Uani 1 d . .
H35A H 0.8028(4) -0.2473(3) 0.1369(2) 0.071 Uiso 1 calc R .
H35B H 0.8606(4) -0.1907(3) 0.1889(2) 0.071 Uiso 1 calc R .
C36 C 0.9308(4) -0.3164(4) 0.1847(2) 0.076(2) Uani 1 d . .
H36A H 0.9139(4) -0.3677(4) 0.1596(2) 0.091 Uiso 1 calc R .
H36B H 0.9061(4) -0.3303(4) 0.2204(2) 0.091 Uiso 1 calc R .
C37 C 1.0558(4) -0.2947(3) 0.1924(2) 0.0578(12) Uani 1 d . .
H37A H 1.0990(4) -0.3450(3) 0.1804(2) 0.069 Uiso 1 calc R .
H37B H 1.0835(4) -0.2810(3) 0.2314(2) 0.069 Uiso 1 calc R .
C38 C 1.0645(4) -0.2119(3) 0.1552(2) 0.0504(10) Uani 1 d . .
H38A H 1.0908(4) -0.1597(3) 0.1780(2) 0.060 Uiso 1 calc R .
H38B H 1.1172(4) -0.2232(3) 0.1288(2) 0.060 Uiso 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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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
O1 K1 S1 109.77(7) . . ?
O1 K1 S2 95.04(7) . 3_655 ?
S1 K1 S2 143.95(4) . 3_655 ?
O1 K1 S2 135.19(8) . . ?
S1 K1 S2 86.43(3) . . ?
S2 K1 S2 94.16(3) 3_655 . ?
O1 K1 K1 126.49(7) . 3_655 ?
S1 K1 K1 122.30(4) . 3_655 ?
S2 K1 K1 48.36(2) 3_655 3_655 ?
S2 K1 K1 45.80(2) . 3_655 ?
O1 K1 K2 120.23(7) . . ?
S1 K1 K2 47.48(2) . . ?
S2 K1 K2 137.40(3) 3_655 . ?
S2 K1 K2 44.33(2) . . ?
K1 K1 K2 89.60(3) 3_655 . ?
O2 K2 S2 105.17(7) . . ?
O2 K2 S1 92.90(7) . 3_755 ?
S2 K2 S1 157.22(4) . 3_755 ?
O2 K2 S1 132.34(7) . . ?
S2 K2 S1 85.81(3) . . ?
S1 K2 S1 92.23(3) 3_755 . ?
O2 K2 C1 98.63(9) . 3_755 ?
S2 K2 C1 128.99(7) . 3_755 ?
S1 K2 C1 31.87(6) 3_755 3_755 ?
S1 K2 C1 109.93(6) . 3_755 ?
O2 K2 K2 122.25(7) . 3_755 ?
S2 K2 K2 126.42(3) . 3_755 ?
S1 K2 K2 47.65(2) 3_755 3_755 ?
S1 K2 K2 44.59(2) . 3_755 ?
C1 K2 K2 69.85(6) 3_755 3_755 ?
O2 K2 K1 114.15(7) . . ?
S2 K2 K1 46.93(2) . . ?
S1 K2 K1 136.41(3) 3_755 . ?
S1 K2 K1 44.22(2) . . ?
C1 K2 K1 147.02(6) 3_755 . ?
K2 K2 K1 88.78(3) 3_755 . ?
C1 S1 K1 98.43(11) . . ?
C1 S1 K2 82.03(11) . 3_755 ?
K1 S1 K2 175.48(4) . 3_755 ?
C1 S1 K2 124.88(11) . . ?
K1 S1 K2 88.30(3) . . ?
K2 S1 K2 87.77(3) 3_755 . ?
C2 C1 C6 117.7(3) . . ?
C2 C1 S1 121.8(2) . . ?
C6 C1 S1 120.5(2) . . ?
C2 C1 K2 88.1(2) . 3_755 ?
C6 C1 K2 117.3(2) . 3_755 ?
S1 C1 K2 66.09(10) . 3_755 ?
C3 C2 C1 119.9(3) . . ?
C3 C2 C7 119.6(3) . . ?
C1 C2 C7 120.4(3) . . ?
C2 C3 C4 122.7(3) . . ?
C5 C4 C3 117.0(3) . . ?
C5 C4 C10 120.0(3) . . ?
C3 C4 C10 122.9(3) . . ?
C4 C5 C6 123.0(3) . . ?
C5 C6 C1 119.8(3) . . ?
C5 C6 C13 117.7(3) . . ?
C1 C6 C13 122.5(3) . . ?
C2 C7 C9 114.2(3) . . ?
C2 C7 C8 108.7(3) . . ?
C9 C7 C8 111.1(4) . . ?
C12 C10 C4 110.5(3) . . ?
C12 C10 C11 111.5(4) . . ?
C4 C10 C11 113.7(4) . . ?
C6 C13 C15 112.3(3) . . ?
C6 C13 C14 110.7(3) . . ?
C15 C13 C14 111.1(3) . . ?
C16 S2 K2 101.85(11) . . ?
C16 S2 K1 90.18(11) . 3_655 ?
K2 S2 K1 167.78(4) . 3_655 ?
C16 S2 K1 126.20(11) . . ?
K2 S2 K1 88.74(3) . . ?
K1 S2 K1 85.84(3) 3_655 . ?
C17 C16 C21 118.0(3) . . ?
C17 C16 S2 121.2(2) . . ?
C21 C16 S2 120.8(2) . . ?
C18 C17 C16 119.7(3) . . ?
C18 C17 C22 118.7(3) . . ?
C16 C17 C22 121.5(3) . . ?
C17 C18 C19 123.1(3) . . ?
C20 C19 C18 116.9(3) . . ?
C20 C19 C25 120.5(3) . . ?
C18 C19 C25 122.7(3) . . ?
C19 C20 C21 122.8(3) . . ?
C20 C21 C16 119.6(3) . . ?
C20 C21 C28 118.1(3) . . ?
C16 C21 C28 122.3(3) . . ?
C23 C22 C17 109.8(3) . . ?
C23 C22 C24 110.7(3) . . ?
C17 C22 C24 114.2(3) . . ?
C27 C25 C26 110.4(3) . . ?
C27 C25 C19 111.1(3) . . ?
C26 C25 C19 112.8(3) . . ?
C21 C28 C30 111.9(3) . . ?
C21 C28 C29 111.3(3) . . ?
C30 C28 C29 110.9(3) . . ?
C31 O1 C34 108.9(3) . . ?
C31 O1 K1 128.8(3) . . ?
C34 O1 K1 122.3(2) . . ?
O1 C31 C32 108.6(5) . . ?
C31 C32 C33 108.6(5) . . ?
C32 C33 C34 103.6(4) . . ?
O1 C34 C33 106.3(4) . . ?
C38 O2 C35 107.2(3) . . ?
C38 O2 K2 128.2(2) . . ?
C35 O2 K2 124.4(2) . . ?
O2 C35 C36 104.5(4) . . ?
C35 C36 C37 104.7(4) . . ?
C36 C37 C38 104.3(4) . . ?
O2 C38 C37 106.4(3) . . ?
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
K1 O1 2.677(3) . ?
K1 S1 3.0767(12) . ?
K1 S2 3.0912(13) 3_655 ?
K1 S2 3.2223(12) . ?
K1 K1 4.300(2) 3_655 ?
K1 K2 4.4100(11) . ?
K2 O2 2.687(3) . ?
K2 S2 3.0824(12) . ?
K2 S1 3.0891(12) 3_755 ?
K2 S1 3.2520(11) . ?
K2 C1 3.346(3) 3_755 ?
K2 K2 4.397(2) 3_755 ?
S1 C1 1.784(3) . ?
S1 K2 3.0890(12) 3_755 ?
C1 C2 1.423(5) . ?
C1 C6 1.425(4) . ?
C1 K2 3.346(3) 3_755 ?
C2 C3 1.394(5) . ?
C2 C7 1.533(5) . ?
C3 C4 1.397(5) . ?
C4 C5 1.384(5) . ?
C4 C10 1.525(5) . ?
C5 C6 1.398(5) . ?
C6 C13 1.522(5) . ?
C7 C9 1.537(5) . ?
C7 C8 1.539(6) . ?
C10 C12 1.518(6) . ?
C10 C11 1.526(6) . ?
C13 C15 1.531(5) . ?
C13 C14 1.538(5) . ?
S2 C16 1.789(3) . ?
S2 K1 3.0911(13) 3_655 ?
C16 C17 1.422(4) . ?
C16 C21 1.424(4) . ?
C17 C18 1.391(5) . ?
C17 C22 1.527(4) . ?
C18 C19 1.393(5) . ?
C19 C20 1.391(5) . ?
C19 C25 1.534(5) . ?
C20 C21 1.398(4) . ?
C21 C28 1.527(4) . ?
C22 C23 1.527(5) . ?
C22 C24 1.541(5) . ?
C25 C27 1.520(6) . ?
C25 C26 1.523(6) . ?
C28 C30 1.530(5) . ?
C28 C29 1.537(5) . ?
O1 C31 1.407(5) . ?
O1 C34 1.427(5) . ?
C31 C32 1.436(7) . ?
C32 C33 1.477(7) . ?
C33 C34 1.523(6) . ?
O2 C38 1.430(5) . ?
O2 C35 1.430(5) . ?
C35 C36 1.488(6) . ?
C36 C37 1.508(6) . ?
C37 C38 1.527(5) . ?
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1 'Vaitkus, Antanas' 2024-11-17T23:38:10+02:00
;
 Replaced the '&G' character sequence with the backslash character ('\')
 in the '_diffrn_measurement_method' data value.
;
