#------------------------------------------------------------------------------
#$Date: 2024-11-15 14:46:36 +0200 (Fri, 15 Nov 2024) $
#$Revision: 295934 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/99/4309958.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_4309958
loop_
_publ_author_name
'Mohamed M. Ibrahim'
'Jan Seebacher'
'Gunther Steinfeld'
'Heinrich Vahrenkamp'
_publ_section_title
;
Tris(thioimidazolyl)borate-Zinc-Thiolate Complexes for the Modeling of
Biological Thiolate Alkylations
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8531
_journal_page_last               8538
_journal_paper_doi               10.1021/ic0508270
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C44 H47 B N8 O2 S4 Zn'
_chemical_formula_weight         924.32
_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     PATT
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                107.608(2)
_cell_angle_beta                 104.358(2)
_cell_angle_gamma                109.185(2)
_cell_formula_units_Z            2
_cell_length_a                   12.5231(11)
_cell_length_b                   14.2467(13)
_cell_length_c                   15.5339(14)
_cell_measurement_temperature    206(2)
_cell_volume                     2301.6(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      206(2)
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.949
_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  0.0777
_diffrn_reflns_av_sigmaI/netI    0.1687
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21422
_diffrn_reflns_theta_full        28.37
_diffrn_reflns_theta_max         28.37
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    0.760
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            YelloW
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       isometric
_exptl_crystal_F_000             964
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.768
_refine_diff_density_min         -1.251
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.940
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         10935
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.940
_refine_ls_R_factor_all          0.1924
_refine_ls_R_factor_gt           0.0709
_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)+(0.1102P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1681
_refine_ls_wR_factor_ref         0.2425
_reflns_number_gt                4183
_reflns_number_total             10935
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0508270si20050523_114753_06.cif
_cod_data_source_block           seebpm
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_angle_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (99
times).

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (67 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value 'Y' was changed to '?' - the value is
undefined or not given.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4309958
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.94272(7) 0.76994(6) 0.67651(5) 0.0369(2) Uani 1 1 d . . .
S1 S 0.77161(14) 0.67984(13) 0.52538(11) 0.0348(4) Uani 1 1 d . . .
S2 S 1.03957(14) 0.95144(13) 0.69573(12) 0.0367(4) Uani 1 1 d . . .
S3 S 0.85051(15) 0.77102(14) 0.79245(12) 0.0405(4) Uani 1 1 d . . .
S4 S 1.08219(15) 0.70018(14) 0.69643(13) 0.0436(4) Uani 1 1 d . . .
B1 B 0.7387(6) 0.9050(6) 0.6669(5) 0.0364(17) Uani 1 1 d . . .
H1 H 0.6859 0.9435 0.6643 0.044 Uiso 1 1 calc R . .
N1 N 0.7596(4) 0.8790(4) 0.5682(4) 0.0348(12) Uani 1 1 d . . .
N2 N 0.7938(5) 0.8182(4) 0.4361(4) 0.0369(12) Uani 1 1 d . . .
N3 N 0.8599(4) 0.9850(4) 0.7576(4) 0.0323(12) Uani 1 1 d . . .
N4 N 1.0463(4) 1.0810(4) 0.8677(4) 0.0352(12) Uani 1 1 d . . .
N5 N 0.6675(4) 0.7998(4) 0.6757(4) 0.0341(12) Uani 1 1 d . . .
N6 N 0.6048(5) 0.6479(4) 0.6944(4) 0.0379(13) Uani 1 1 d . . .
N7 N 0.7943(7) 0.2141(5) 0.4906(5) 0.0600(17) Uani 1 1 d . . .
N8 N 1.5535(6) 0.9717(6) 0.8019(5) 0.072(2) Uani 1 1 d . . .
O2 O 0.8493(5) 0.1600(4) 0.4667(4) 0.0626(15) Uani 1 1 d . . .
O1 O 0.6849(6) 0.1739(5) 0.4723(5) 0.093(2) Uani 1 1 d . . .
C1 C 0.7743(5) 0.7953(5) 0.5104(4) 0.0309(13) Uani 1 1 d . . .
C2 C 0.7718(6) 0.9552(5) 0.5283(5) 0.0428(16) Uani 1 1 d . . .
H2A H 0.7655 1.0212 0.5535 0.051 Uiso 1 1 calc R . .
C3 C 0.7939(6) 0.9185(5) 0.4479(5) 0.0443(17) Uani 1 1 d . . .
H3A H 0.8072 0.9541 0.4069 0.053 Uiso 1 1 calc R . .
C4 C 0.8139(6) 0.7529(5) 0.3574(4) 0.0373(15) Uani 1 1 d . . .
C5 C 0.9247(6) 0.7934(6) 0.3486(5) 0.0440(17) Uani 1 1 d . . .
H5A H 0.9877 0.8622 0.3948 0.053 Uiso 1 1 calc R . .
C6 C 0.9420(7) 0.7305(7) 0.2697(6) 0.055(2) Uani 1 1 d . . .
H6A H 1.0169 0.7577 0.2624 0.066 Uiso 1 1 calc R . .
C7 C 0.8498(8) 0.6277(6) 0.2015(5) 0.0532(19) Uani 1 1 d . . .
C8 C 0.7406(8) 0.5918(6) 0.2115(6) 0.059(2) Uani 1 1 d . . .
H8A H 0.6763 0.5243 0.1641 0.071 Uiso 1 1 calc R . .
C9 C 0.7223(7) 0.6515(6) 0.2888(5) 0.0521(19) Uani 1 1 d . . .
H9A H 0.6470 0.6236 0.2954 0.062 Uiso 1 1 calc R . .
C10 C 0.8649(9) 0.5560(7) 0.1128(6) 0.070(3) Uani 1 1 d . . .
H10A H 0.7815 0.5007 0.0655 0.084 Uiso 1 1 calc R . .
C11 C 0.9322(10) 0.4940(8) 0.1456(7) 0.086(3) Uani 1 1 d . . .
H11A H 0.9413 0.4479 0.0902 0.129 Uiso 1 1 calc R . .
H11B H 0.8859 0.4488 0.1715 0.129 Uiso 1 1 calc R . .
H11C H 1.0126 0.5456 0.1960 0.129 Uiso 1 1 calc R . .
C12 C 0.9200(9) 0.6157(7) 0.0614(6) 0.077(3) Uani 1 1 d . . .
H12A H 0.8722 0.6522 0.0411 0.116 Uiso 1 1 calc R . .
H12B H 0.9214 0.5647 0.0042 0.116 Uiso 1 1 calc R . .
H12C H 1.0032 0.6696 0.1047 0.116 Uiso 1 1 calc R . .
C13 C 0.9784(5) 1.0063(5) 0.7731(4) 0.0321(14) Uani 1 1 d . . .
C14 C 0.8557(6) 1.0466(5) 0.8440(5) 0.0395(16) Uani 1 1 d . . .
H14A H 0.7846 1.0476 0.8531 0.047 Uiso 1 1 calc R . .
C15 C 0.9690(6) 1.1040(5) 0.9117(5) 0.0411(16) Uani 1 1 d . . .
H15A H 0.9922 1.1513 0.9773 0.049 Uiso 1 1 calc R . .
C16 C 1.1772(6) 1.1257(5) 0.9173(4) 0.0384(15) Uani 1 1 d . . .
C17 C 1.2224(6) 1.0975(6) 0.9899(5) 0.054(2) Uani 1 1 d . . .
H17A H 1.1688 1.0478 1.0056 0.064 Uiso 1 1 calc R . .
C18 C 1.3487(7) 1.1430(7) 1.0406(5) 0.060(2) Uani 1 1 d . . .
H18A H 1.3800 1.1249 1.0916 0.072 Uiso 1 1 calc R . .
C19 C 1.4290(6) 1.2148(6) 1.0166(5) 0.0462(17) Uani 1 1 d . . .
C20 C 1.3802(6) 1.2422(6) 0.9440(5) 0.0473(18) Uani 1 1 d . . .
H20A H 1.4331 1.2919 0.9280 0.057 Uiso 1 1 calc R . .
C21 C 1.2547(6) 1.1983(5) 0.8935(5) 0.0456(17) Uani 1 1 d . . .
H21A H 1.2229 1.2178 0.8437 0.055 Uiso 1 1 calc R . .
C22 C 1.5676(6) 1.2637(6) 1.0718(5) 0.055(2) Uani 1 1 d . . .
H22A H 1.6064 1.3240 1.0543 0.066 Uiso 1 1 calc R . .
C23 C 1.6050(6) 1.3115(6) 1.1812(5) 0.059(2) Uani 1 1 d . . .
H23A H 1.5749 1.3659 1.2004 0.088 Uiso 1 1 calc R . .
H23B H 1.6937 1.3456 1.2129 0.088 Uiso 1 1 calc R . .
H23C H 1.5705 1.2537 1.2009 0.088 Uiso 1 1 calc R . .
C24 C 1.6160(8) 1.1786(8) 1.0399(7) 0.091(3) Uani 1 1 d . . .
H24A H 1.5926 1.1496 0.9695 0.136 Uiso 1 1 calc R . .
H24B H 1.5813 1.1195 1.0580 0.136 Uiso 1 1 calc R . .
H24C H 1.7046 1.2129 1.0720 0.136 Uiso 1 1 calc R . .
C25 C 0.7052(6) 0.7409(5) 0.7201(4) 0.0358(15) Uani 1 1 d . . .
C26 C 0.5413(5) 0.7416(5) 0.6234(4) 0.0389(16) Uani 1 1 d . . .
H26A H 0.4919 0.7647 0.5869 0.047 Uiso 1 1 calc R . .
C27 C 0.5015(5) 0.6478(5) 0.6333(4) 0.0392(16) Uani 1 1 d . . .
H27A H 0.4205 0.5927 0.6050 0.047 Uiso 1 1 calc R . .
C28 C 0.6021(6) 0.5556(6) 0.7145(5) 0.0429(16) Uani 1 1 d . . .
C29 C 0.5573(6) 0.4560(6) 0.6377(5) 0.0454(17) Uani 1 1 d . . .
H29A H 0.5277 0.4494 0.5733 0.055 Uiso 1 1 calc R . .
C30 C 0.5548(6) 0.3649(6) 0.6533(6) 0.0524(19) Uani 1 1 d . . .
H30A H 0.5214 0.2969 0.5995 0.063 Uiso 1 1 calc R . .
C31 C 0.6006(7) 0.3724(7) 0.7466(7) 0.060(2) Uani 1 1 d . . .
C32 C 0.6425(8) 0.4730(8) 0.8237(6) 0.069(2) Uani 1 1 d . . .
H32A H 0.6702 0.4793 0.8881 0.083 Uiso 1 1 calc R . .
C33 C 0.6446(7) 0.5644(7) 0.8087(6) 0.063(2) Uani 1 1 d . . .
H33A H 0.6749 0.6320 0.8623 0.075 Uiso 1 1 calc R . .
C34 C 0.6056(10) 0.2772(8) 0.7672(9) 0.095(3) Uani 1 1 d . . .
H34A H 0.5627 0.2705 0.8123 0.114 Uiso 1 1 calc R . .
C35 C 0.549(3) 0.1844(16) 0.6921(19) 0.51(3) Uani 1 1 d . . .
H35A H 0.5553 0.1275 0.7120 0.764 Uiso 1 1 calc R . .
H35B H 0.5859 0.1874 0.6443 0.764 Uiso 1 1 calc R . .
H35C H 0.4635 0.1684 0.6632 0.764 Uiso 1 1 calc R . .
C36 C 0.7200(14) 0.2900(13) 0.814(2) 0.36(2) Uani 1 1 d . . .
H36A H 0.7144 0.2259 0.8258 0.543 Uiso 1 1 calc R . .
H36B H 0.7602 0.3543 0.8758 0.543 Uiso 1 1 calc R . .
H36C H 0.7670 0.2991 0.7734 0.543 Uiso 1 1 calc R . .
C37 C 0.9961(6) 0.5594(5) 0.6383(5) 0.0385(15) Uani 1 1 d . . .
C38 C 1.0511(6) 0.4919(5) 0.6054(5) 0.0412(16) Uani 1 1 d . . .
H38A H 1.1343 0.5245 0.6156 0.049 Uiso 1 1 calc R . .
C39 C 0.9876(6) 0.3805(5) 0.5591(5) 0.0397(16) Uani 1 1 d . . .
H39A H 1.0267 0.3369 0.5388 0.048 Uiso 1 1 calc R . .
C40 C 0.8638(6) 0.3328(5) 0.5426(5) 0.0425(16) Uani 1 1 d . . .
C41 C 0.8047(6) 0.3950(6) 0.5733(5) 0.0515(19) Uani 1 1 d . . .
H41A H 0.7211 0.3616 0.5618 0.062 Uiso 1 1 calc R . .
C42 C 0.8716(6) 0.5074(5) 0.6213(5) 0.0441(17) Uani 1 1 d . . .
H42A H 0.8325 0.5503 0.6434 0.053 Uiso 1 1 calc R . .
C43 C 1.4595(7) 0.9677(6) 0.7875(5) 0.054(2) Uani 1 1 d . . .
C44 C 1.3382(7) 0.9637(7) 0.7727(7) 0.079(3) Uani 1 1 d . . .
H44A H 1.2815 0.8917 0.7617 0.119 Uiso 1 1 calc R . .
H44B H 1.3100 0.9782 0.7162 0.119 Uiso 1 1 calc R . .
H44C H 1.3424 1.0185 0.8303 0.119 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'
B B 0.0013 0.0007 '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'
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'
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
S4 Zn1 S2 109.86(7) . . y
S4 Zn1 S3 111.90(7) . . y
S2 Zn1 S3 107.92(6) . . y
S4 Zn1 S1 118.28(7) . . y
S2 Zn1 S1 105.27(6) . . y
S3 Zn1 S1 102.91(6) . . y
C1 S1 Zn1 97.2(2) . . y
C13 S2 Zn1 96.8(2) . . y
C25 S3 Zn1 99.2(2) . . y
C37 S4 Zn1 105.0(2) . . y
N5 B1 N3 113.0(5) . . y
N5 B1 N1 111.7(5) . . y
N3 B1 N1 112.2(5) . . y
C1 N1 C2 108.0(5) . . y
C1 N1 B1 133.4(5) . . y
C2 N1 B1 118.5(5) . . y
C1 N2 C3 109.1(5) . . y
C1 N2 C4 127.0(5) . . y
C3 N2 C4 123.8(5) . . y
C13 N3 C14 108.2(5) . . y
C13 N3 B1 132.0(5) . . y
C14 N3 B1 119.7(5) . . y
C13 N4 C15 109.2(5) . . y
C13 N4 C16 126.3(5) . . y
C15 N4 C16 124.4(5) . . y
C25 N5 C26 108.0(5) . . y
C25 N5 B1 132.0(5) . . y
C26 N5 B1 119.6(5) . . y
C25 N6 C27 109.7(5) . . y
C25 N6 C28 126.9(5) . . y
C27 N6 C28 123.0(5) . . y
O1 N7 O2 123.4(7) . . y
O1 N7 C40 118.5(6) . . y
O2 N7 C40 118.2(7) . . y
N2 C1 N1 107.4(5) . . y
N2 C1 S1 124.1(5) . . y
N1 C1 S1 128.5(5) . . y
C3 C2 N1 108.1(6) . . y
C2 C3 N2 107.3(6) . . y
C5 C4 C9 119.9(6) . . y
C5 C4 N2 119.3(6) . . y
C9 C4 N2 120.8(6) . . y
C4 C5 C6 118.8(7) . . y
C7 C6 C5 121.0(7) . . y
C8 C7 C6 118.4(7) . . y
C8 C7 C10 119.0(8) . . y
C6 C7 C10 122.5(8) . . y
C7 C8 C9 121.5(8) . . y
C8 C9 C4 120.3(7) . . y
C12 C10 C11 113.3(7) . . y
C12 C10 C7 114.2(7) . . y
C11 C10 C7 108.7(6) . . y
N3 C13 N4 106.8(5) . . y
N3 C13 S2 129.7(5) . . y
N4 C13 S2 123.5(4) . . y
C15 C14 N3 108.7(6) . . y
C14 C15 N4 107.1(6) . . y
C17 C16 C21 120.9(6) . . y
C17 C16 N4 118.9(6) . . y
C21 C16 N4 120.2(6) . . y
C16 C17 C18 119.4(7) . . y
C19 C18 C17 120.8(7) . . y
C20 C19 C18 118.1(6) . . y
C20 C19 C22 121.2(7) . . y
C18 C19 C22 120.6(7) . . y
C19 C20 C21 121.7(7) . . y
C16 C21 C20 119.1(6) . . y
C23 C22 C19 112.6(6) . . y
C23 C22 C24 110.4(7) . . y
C19 C22 C24 111.0(6) . . y
N6 C25 N5 107.0(5) . . y
N6 C25 S3 124.2(5) . . y
N5 C25 S3 128.8(5) . . y
C27 C26 N5 109.2(6) . . y
C26 C27 N6 106.1(5) . . y
C29 C28 C33 119.0(7) . . y
C29 C28 N6 118.9(6) . . y
C33 C28 N6 122.1(7) . . y
C28 C29 C30 121.1(7) . . y
C31 C30 C29 120.9(8) . . y
C30 C31 C32 117.3(7) . . y
C30 C31 C34 123.0(9) . . y
C32 C31 C34 119.7(9) . . y
C33 C32 C31 122.0(8) . . y
C28 C33 C32 119.6(8) . . y
C35 C34 C36 108.0(19) . . y
C35 C34 C31 114.8(11) . . y
C36 C34 C31 115.1(10) . . y
C42 C37 C38 117.0(6) . . y
C42 C37 S4 123.3(5) . . y
C38 C37 S4 119.7(5) . . y
C39 C38 C37 122.2(6) . . y
C38 C39 C40 118.6(6) . . y
C41 C40 C39 121.8(6) . . y
C41 C40 N7 119.1(6) . . y
C39 C40 N7 119.1(6) . . y
C42 C41 C40 118.3(6) . . y
C41 C42 C37 122.0(6) . . y
N8 C43 C44 177.9(9) . . y
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 S4 2.2787(18) . y
Zn1 S2 2.3534(18) . y
Zn1 S3 2.3673(19) . y
Zn1 S1 2.3717(17) . y
S1 C1 1.721(6) . y
S2 C13 1.710(6) . y
S3 C25 1.715(6) . y
S4 C37 1.732(7) . y
B1 N5 1.538(9) . y
B1 N3 1.554(8) . y
B1 N1 1.574(9) . y
N1 C1 1.356(7) . y
N1 C2 1.390(8) . y
N2 C1 1.346(7) . y
N2 C3 1.384(8) . y
N2 C4 1.429(8) . y
N3 C13 1.354(7) . y
N3 C14 1.389(7) . y
N4 C13 1.363(7) . y
N4 C15 1.383(8) . y
N4 C16 1.440(7) . y
N5 C25 1.360(8) . y
N5 C26 1.393(7) . y
N6 C25 1.353(8) . y
N6 C27 1.401(7) . y
N6 C28 1.432(8) . y
N7 O1 1.215(8) . y
N7 O2 1.228(7) . y
N7 C40 1.459(9) . y
N8 C43 1.121(9) . y
C2 C3 1.335(9) . y
C4 C5 1.377(9) . y
C4 C9 1.382(9) . y
C5 C6 1.395(9) . y
C6 C7 1.394(10) . y
C7 C8 1.359(10) . y
C7 C10 1.544(10) . y
C8 C9 1.367(10) . y
C10 C12 1.461(10) . y
C10 C11 1.516(11) . y
C14 C15 1.328(9) . y
C16 C17 1.364(9) . y
C16 C21 1.377(9) . y
C17 C18 1.393(9) . y
C18 C19 1.392(10) . y
C19 C20 1.370(9) . y
C19 C22 1.529(9) . y
C20 C21 1.387(9) . y
C22 C23 1.506(9) . y
C22 C24 1.533(10) . y
C26 C27 1.335(9) . y
C28 C29 1.368(9) . y
C28 C33 1.378(9) . y
C29 C30 1.383(9) . y
C30 C31 1.376(10) . y
C31 C32 1.385(11) . y
C31 C34 1.501(11) . y
C32 C33 1.383(11) . y
C34 C35 1.29(2) . y
C34 C36 1.358(15) . y
C37 C42 1.403(9) . y
C37 C38 1.404(8) . y
C38 C39 1.366(9) . y
C39 C40 1.390(9) . y
C40 C41 1.382(9) . y
C41 C42 1.381(9) . y
C43 C44 1.457(10) . y
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1 'Vaitkus, Antanas' 2024-11-15T14:40:08+02:00
;
 Removed multiple data items that had the 'Y' placeholder value.
;
