#------------------------------------------------------------------------------
#$Date: 2024-11-16 01:36:24 +0200 (Sat, 16 Nov 2024) $
#$Revision: 295953 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/87/1568723.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_1568723
loop_
_publ_author_name
'Choi, Hyoju'
'Wang, Ruibin'
'Kim, Suyeon'
'Kim, Dongwook'
'Baik, Mu-Hyun'
'Park, Sehoon'
_publ_section_title
;
 Rhodium-catalyzed double hydroboration of pyridine: the origin of the
 chemo- and regioselectivities
;
_journal_issue                   9
_journal_name_full               'Catalysis Science & Technology'
_journal_page_first              2735
_journal_page_last               2747
_journal_paper_doi               10.1039/D3CY00347G
_journal_volume                  13
_journal_year                    2023
_chemical_formula_moiety         'C18 H27 B N2 O4 S'
_chemical_formula_sum            'C18 H27 B N2 O4 S'
_chemical_formula_weight         378.28
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2019/2
_audit_update_record
;
2022-11-06 deposited with the CCDC.	2023-03-23 downloaded from the CCDC.
;
_cell_angle_alpha                80.205(7)
_cell_angle_beta                 85.649(7)
_cell_angle_gamma                82.844(7)
_cell_formula_units_Z            2
_cell_length_a                   6.4445(15)
_cell_length_b                   11.458(3)
_cell_length_c                   13.656(3)
_cell_measurement_reflns_used    7025
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.36
_cell_measurement_theta_min      2.55
_cell_volume                     984.4(4)
_computing_cell_refinement       'Bruker APEX4'
_computing_data_collection       'Bruker APEX4'
_computing_data_reduction        'Bruker APEX4'
_computing_molecular_graphics    ORTEP
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'PHOTON II 14'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0677
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            32379
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.020
_diffrn_reflns_theta_min         2.547
_diffrn_source                   'I\mS 3.0 Microfocus'
_exptl_absorpt_coefficient_mu    0.189
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6733
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_description       needle
_exptl_crystal_F_000             404
_exptl_crystal_size_max          0.323
_exptl_crystal_size_mid          0.048
_exptl_crystal_size_min          0.043
_refine_diff_density_max         0.775
_refine_diff_density_min         -0.325
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         3803
_refine_ls_number_restraints     217
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1182
_refine_ls_R_factor_gt           0.0892
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1842P)²+0.3647P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2382
_refine_ls_wR_factor_ref         0.2708
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2664
_reflns_number_total             3803
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cy00347g2.cif
_cod_data_source_block           SP003_002
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 1568723--1568724.cif.
;
_cod_database_code               1568723
_shelx_shelxl_version_number     2019/2
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.941
_shelx_estimated_absorpt_t_max   0.992
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N3 N 0.2295(5) 0.5648(3) 0.8592(2) 0.0642(9) Uani 1 1 d D . . . .
H3 H 0.143680 0.534765 0.905179 0.077 Uiso 1 1 calc R U . A 1
C1 C 0.2735(11) 0.7075(7) 0.7086(5) 0.0770(18) Uani 0.778(7) 1 d . . P B 1
H1A H 0.249432 0.792274 0.683906 0.092 Uiso 0.778(7) 1 calc R U P B 1
H1B H 0.212801 0.666392 0.663170 0.092 Uiso 0.778(7) 1 calc R U P B 1
C2 C 0.165(2) 0.6832(12) 0.8061(9) 0.080(5) Uani 0.778(7) 1 d . . P B 1
H2A H 0.192008 0.741965 0.845595 0.096 Uiso 0.778(7) 1 calc R U P B 1
H2B H 0.015390 0.691420 0.798024 0.096 Uiso 0.778(7) 1 calc R U P B 1
C4 C 0.400(2) 0.5020(9) 0.8438(9) 0.060(3) Uani 0.778(7) 1 d . . P B 1
C5 C 0.563(3) 0.5399(12) 0.7556(9) 0.061(4) Uani 0.778(7) 1 d . . P B 1
H5A H 0.702258 0.532309 0.780402 0.073 Uiso 0.778(7) 1 calc R U P B 1
H5B H 0.566669 0.488034 0.706076 0.073 Uiso 0.778(7) 1 calc R U P B 1
C6 C 0.4987(11) 0.6715(6) 0.7074(5) 0.0749(18) Uani 0.778(7) 1 d . . P B 1
H6 H 0.552998 0.720072 0.750042 0.090 Uiso 0.778(7) 1 calc R U P B 1
B18 B 0.6116(14) 0.7060(8) 0.6016(6) 0.062(3) Uani 0.778(7) 1 d D . P B 1
O19 O 0.7728(14) 0.6395(5) 0.5600(5) 0.095(3) Uani 0.778(7) 1 d D . P B 1
O20 O 0.5450(12) 0.8049(6) 0.5399(5) 0.085(2) Uani 0.778(7) 1 d D . P B 1
C21 C 0.8087(10) 0.6951(6) 0.4570(4) 0.0702(18) Uani 0.778(7) 1 d D . P B 1
C22 C 1.0484(10) 0.6918(8) 0.4343(5) 0.093(2) Uani 0.778(7) 1 d D . P B 1
H22A H 1.075926 0.728072 0.366575 0.139 Uiso 0.778(7) 1 calc R U P B 1
H22B H 1.106227 0.734777 0.478229 0.139 Uiso 0.778(7) 1 calc R U P B 1
H22C H 1.111596 0.610572 0.443951 0.139 Uiso 0.778(7) 1 calc R U P B 1
C23 C 0.7114(18) 0.6219(10) 0.3956(7) 0.145(4) Uani 0.778(7) 1 d D . P B 1
H23A H 0.730202 0.654471 0.326393 0.218 Uiso 0.778(7) 1 calc R U P B 1
H23B H 0.777117 0.541212 0.407149 0.218 Uiso 0.778(7) 1 calc R U P B 1
H23C H 0.564445 0.623097 0.414020 0.218 Uiso 0.778(7) 1 calc R U P B 1
C24 C 0.7006(11) 0.8197(6) 0.4576(5) 0.0769(19) Uani 0.778(7) 1 d D . P B 1
C25 C 0.5842(14) 0.8760(11) 0.3643(6) 0.126(3) Uani 0.778(7) 1 d D . P B 1
H25A H 0.682967 0.887127 0.308185 0.189 Uiso 0.778(7) 1 calc R U P B 1
H25B H 0.485665 0.824496 0.352195 0.189 Uiso 0.778(7) 1 calc R U P B 1
H25C H 0.510942 0.951792 0.374041 0.189 Uiso 0.778(7) 1 calc R U P B 1
C26 C 0.8357(14) 0.9084(7) 0.4821(7) 0.119(3) Uani 0.778(7) 1 d D . P B 1
H26A H 0.942766 0.922123 0.429939 0.179 Uiso 0.778(7) 1 calc R U P B 1
H26B H 0.750633 0.982120 0.487947 0.179 Uiso 0.778(7) 1 calc R U P B 1
H26C H 0.899628 0.877353 0.543824 0.179 Uiso 0.778(7) 1 calc R U P B 1
C1B C 0.351(3) 0.7432(14) 0.7424(12) 0.046(4) Uani 0.222(7) 1 d . . P B 2
H1BA H 0.462478 0.755364 0.782215 0.055 Uiso 0.222(7) 1 calc R U P B 2
H1BB H 0.302375 0.818409 0.702068 0.055 Uiso 0.222(7) 1 calc R U P B 2
C2B C 0.158(6) 0.686(4) 0.813(2) 0.052(11) Uani 0.222(7) 1 d . . P B 2
H2BA H 0.111017 0.734279 0.863501 0.062 Uiso 0.222(7) 1 calc R U P B 2
H2BB H 0.040780 0.684614 0.772306 0.062 Uiso 0.222(7) 1 calc R U P B 2
C4B C 0.418(4) 0.494(2) 0.838(3) 0.034(7) Uani 0.222(7) 1 d D . P B 2
C5B C 0.532(8) 0.551(4) 0.761(3) 0.045(7) Uani 0.222(7) 1 d D . P B 2
H5BA H 0.624102 0.490061 0.732879 0.054 Uiso 0.222(7) 1 calc R U P B 2
H5BB H 0.621169 0.596960 0.789627 0.054 Uiso 0.222(7) 1 calc R U P B 2
C6B C 0.431(3) 0.6369(15) 0.6708(11) 0.045(4) Uani 0.222(7) 1 d D . P B 2
H6B H 0.312329 0.605102 0.648115 0.054 Uiso 0.222(7) 1 calc R U P B 2
B18B B 0.585(4) 0.683(3) 0.581(2) 0.066(9) Uani 0.222(7) 1 d D . P B 2
O19B O 0.795(4) 0.652(3) 0.5662(17) 0.107(9) Uani 0.222(7) 1 d D . P B 2
O20B O 0.524(4) 0.789(3) 0.5261(19) 0.106(8) Uani 0.222(7) 1 d D . P B 2
C21B C 0.856(3) 0.723(2) 0.4717(16) 0.109(10) Uani 0.222(7) 1 d D . P B 2
C22B C 0.994(5) 0.810(3) 0.505(3) 0.175(12) Uani 0.222(7) 1 d D . P B 2
H22D H 1.043182 0.862190 0.448146 0.263 Uiso 0.222(7) 1 calc R U P B 2
H22E H 0.911723 0.856087 0.549930 0.263 Uiso 0.222(7) 1 calc R U P B 2
H22F H 1.110986 0.764752 0.538711 0.263 Uiso 0.222(7) 1 calc R U P B 2
C23B C 0.967(5) 0.645(3) 0.401(2) 0.145(11) Uani 0.222(7) 1 d D . P B 2
H23D H 1.006378 0.693021 0.339788 0.217 Uiso 0.222(7) 1 calc R U P B 2
H23E H 1.090822 0.601351 0.430716 0.217 Uiso 0.222(7) 1 calc R U P B 2
H23F H 0.875746 0.589537 0.388958 0.217 Uiso 0.222(7) 1 calc R U P B 2
C24B C 0.655(3) 0.793(2) 0.4359(16) 0.108(10) Uani 0.222(7) 1 d D . P B 2
C25B C 0.547(4) 0.745(3) 0.357(2) 0.133(9) Uani 0.222(7) 1 d D . P B 2
H25D H 0.635829 0.748018 0.296721 0.199 Uiso 0.222(7) 1 calc R U P B 2
H25E H 0.521096 0.664280 0.380756 0.199 Uiso 0.222(7) 1 calc R U P B 2
H25F H 0.416603 0.793507 0.342844 0.199 Uiso 0.222(7) 1 calc R U P B 2
C26B C 0.681(5) 0.922(2) 0.393(2) 0.118(9) Uani 0.222(7) 1 d D . P B 2
H26D H 0.769216 0.925543 0.333141 0.176 Uiso 0.222(7) 1 calc R U P B 2
H26E H 0.546726 0.965324 0.379228 0.176 Uiso 0.222(7) 1 calc R U P B 2
H26F H 0.744895 0.957310 0.440949 0.176 Uiso 0.222(7) 1 calc R U P B 2
N7 N 0.4720(5) 0.3920(3) 0.8926(2) 0.0603(8) Uani 1 1 d D . . . .
S8 S 0.34106(14) 0.32491(8) 0.98528(6) 0.0576(4) Uani 1 1 d . . . . .
O9 O 0.4885(4) 0.2496(2) 1.0483(2) 0.0726(8) Uani 1 1 d . . . . .
O10 O 0.1884(4) 0.4041(2) 1.03346(19) 0.0682(8) Uani 1 1 d . . . . .
C11 C 0.2008(6) 0.2296(3) 0.9338(2) 0.0549(9) Uani 1 1 d . . . . .
C12 C 0.2949(6) 0.1158(3) 0.9241(3) 0.0613(10) Uani 1 1 d . . . . .
H12 H 0.430965 0.091720 0.943427 0.074 Uiso 1 1 calc R U . . .
C13 C 0.1871(7) 0.0388(3) 0.8861(3) 0.0664(10) Uani 1 1 d . . . . .
H13 H 0.250344 -0.037654 0.881410 0.080 Uiso 1 1 calc R U . . .
C14 C -0.0177(6) 0.0739(3) 0.8542(3) 0.0622(10) Uani 1 1 d . . . . .
C15 C -0.1061(6) 0.1879(3) 0.8642(3) 0.0647(10) Uani 1 1 d . . . . .
H15 H -0.240855 0.213211 0.843451 0.078 Uiso 1 1 calc R U . . .
C16 C -0.0022(6) 0.2650(3) 0.9037(3) 0.0611(9) Uani 1 1 d . . . . .
H16 H -0.067227 0.340646 0.910317 0.073 Uiso 1 1 calc R U . . .
C17 C -0.1331(8) -0.0092(4) 0.8122(3) 0.0800(12) Uani 1 1 d . . . . .
H17A H -0.046353 -0.083530 0.811282 0.120 Uiso 1 1 calc R U . . .
H17B H -0.259007 -0.022871 0.852554 0.120 Uiso 1 1 calc R U . . .
H17C H -0.168264 0.025183 0.745538 0.120 Uiso 1 1 calc R U . . .
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'
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
C4 N3 C2 125.8(7) . . ?
C4B N3 C2B 128.2(19) . . ?
C4 N3 H3 117.1 . . ?
C2 N3 H3 117.1 . . ?
C2 C1 C6 114.5(7) . . ?
C2 C1 H1A 108.6 . . ?
C6 C1 H1A 108.6 . . ?
C2 C1 H1B 108.6 . . ?
C6 C1 H1B 108.6 . . ?
H1A C1 H1B 107.6 . . ?
N3 C2 C1 112.7(9) . . ?
N3 C2 H2A 109.0 . . ?
C1 C2 H2A 109.0 . . ?
N3 C2 H2B 109.0 . . ?
C1 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
N3 C4 N7 128.5(8) . . ?
N3 C4 C5 122.8(8) . . ?
N7 C4 C5 108.7(8) . . ?
C6 C5 C4 109.3(11) . . ?
C6 C5 H5A 109.8 . . ?
C4 C5 H5A 109.8 . . ?
C6 C5 H5B 109.8 . . ?
C4 C5 H5B 109.8 . . ?
H5A C5 H5B 108.3 . . ?
C1 C6 C5 114.7(9) . . ?
C1 C6 B18 112.8(6) . . ?
C5 C6 B18 112.8(8) . . ?
C1 C6 H6 105.1 . . ?
C5 C6 H6 105.1 . . ?
B18 C6 H6 105.1 . . ?
O20 B18 O19 112.4(5) . . ?
O20 B18 C6 121.4(6) . . ?
O19 B18 C6 126.1(6) . . ?
B18 O19 C21 108.1(5) . . ?
B18 O20 C24 107.2(5) . . ?
O19 C21 C23 105.6(6) . . ?
O19 C21 C24 102.0(4) . . ?
C23 C21 C24 115.3(7) . . ?
O19 C21 C22 108.0(6) . . ?
C23 C21 C22 112.0(6) . . ?
C24 C21 C22 112.9(6) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O20 C24 C21 103.6(5) . . ?
O20 C24 C26 105.4(6) . . ?
C21 C24 C26 115.4(6) . . ?
O20 C24 C25 107.3(6) . . ?
C21 C24 C25 115.7(7) . . ?
C26 C24 C25 108.5(7) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C2B C1B C6B 102.2(17) . . ?
C2B C1B H1BA 111.3 . . ?
C6B C1B H1BA 111.3 . . ?
C2B C1B H1BB 111.3 . . ?
C6B C1B H1BB 111.3 . . ?
H1BA C1B H1BB 109.2 . . ?
N3 C2B C1B 110(3) . . ?
N3 C2B H2BA 109.8 . . ?
C1B C2B H2BA 109.8 . . ?
N3 C2B H2BB 109.8 . . ?
C1B C2B H2BB 109.8 . . ?
H2BA C2B H2BB 108.2 . . ?
N7 C4B C5B 128(2) . . ?
N7 C4B N3 121(2) . . ?
C5B C4B N3 111(2) . . ?
C4B C5B C6B 123(4) . . ?
C4B C5B H5BA 106.5 . . ?
C6B C5B H5BA 106.5 . . ?
C4B C5B H5BB 106.5 . . ?
C6B C5B H5BB 106.5 . . ?
H5BA C5B H5BB 106.5 . . ?
C5B C6B B18B 117(3) . . ?
C5B C6B C1B 92(2) . . ?
B18B C6B C1B 111.8(16) . . ?
C5B C6B H6B 111.7 . . ?
B18B C6B H6B 111.7 . . ?
C1B C6B H6B 111.7 . . ?
O20B B18B O19B 111.1(18) . . ?
O20B B18B C6B 116.8(19) . . ?
O19B B18B C6B 129(2) . . ?
B18B O19B C21B 105.5(15) . . ?
B18B O20B C24B 105.0(17) . . ?
O19B C21B C24B 104.5(13) . . ?
O19B C21B C23B 110.5(18) . . ?
C24B C21B C23B 114.6(19) . . ?
O19B C21B C22B 102.3(19) . . ?
C24B C21B C22B 109.0(18) . . ?
C23B C21B C22B 115(2) . . ?
C21B C22B H22D 109.5 . . ?
C21B C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
C21B C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
C21B C23B H23D 109.5 . . ?
C21B C23B H23E 109.5 . . ?
H23D C23B H23E 109.5 . . ?
C21B C23B H23F 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
O20B C24B C21B 102.4(14) . . ?
O20B C24B C26B 109.0(19) . . ?
C21B C24B C26B 112.3(18) . . ?
O20B C24B C25B 110.0(19) . . ?
C21B C24B C25B 117.1(18) . . ?
C26B C24B C25B 105.8(18) . . ?
C24B C25B H25D 109.5 . . ?
C24B C25B H25E 109.5 . . ?
H25D C25B H25E 109.5 . . ?
C24B C25B H25F 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?
C24B C26B H26D 109.5 . . ?
C24B C26B H26E 109.5 . . ?
H26D C26B H26E 109.5 . . ?
C24B C26B H26F 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
C4B N7 S8 127.9(11) . . ?
C4 N7 S8 121.9(5) . . ?
O9 S8 O10 116.22(17) . . ?
O9 S8 N7 107.41(17) . . ?
O10 S8 N7 113.70(16) . . ?
O9 S8 C11 106.55(17) . . ?
O10 S8 C11 107.21(17) . . ?
N7 S8 C11 104.94(16) . . ?
C12 C11 C16 119.3(4) . . ?
C12 C11 S8 119.0(3) . . ?
C16 C11 S8 121.6(3) . . ?
C13 C12 C11 120.2(4) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C12 C13 C14 121.1(3) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C15 C14 C13 117.2(4) . . ?
C15 C14 C17 121.8(4) . . ?
C13 C14 C17 121.0(4) . . ?
C16 C15 C14 122.4(4) . . ?
C16 C15 H15 118.8 . . ?
C14 C15 H15 118.8 . . ?
C15 C16 C11 119.8(3) . . ?
C15 C16 H16 120.1 . . ?
C11 C16 H16 120.1 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 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
N3 C4 1.263(10) . ?
N3 C4B 1.417(19) . ?
N3 C2 1.453(13) . ?
N3 C2B 1.46(5) . ?
N3 H3 0.8600 . ?
C1 C2 1.456(14) . ?
C1 C6 1.458(9) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C4 N7 1.364(9) . ?
C4 C5 1.577(18) . ?
C5 C6 1.558(12) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 B18 1.578(8) . ?
C6 H6 0.9800 . ?
B18 O20 1.336(7) . ?
B18 O19 1.357(8) . ?
O19 C21 1.456(7) . ?
O20 C24 1.450(6) . ?
C21 C23 1.500(8) . ?
C21 C24 1.510(9) . ?
C21 C22 1.549(8) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C26 1.511(9) . ?
C24 C25 1.533(9) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C1B C2B 1.65(4) . ?
C1B C6B 1.70(2) . ?
C1B H1BA 0.9700 . ?
C1B H1BB 0.9700 . ?
C2B H2BA 0.9700 . ?
C2B H2BB 0.9700 . ?
C4B N7 1.296(19) . ?
C4B C5B 1.36(6) . ?
C5B C6B 1.56(2) . ?
C5B H5BA 0.9700 . ?
C5B H5BB 0.9700 . ?
C6B B18B 1.58(3) . ?
C6B H6B 0.9800 . ?
B18B O20B 1.343(17) . ?
B18B O19B 1.368(18) . ?
O19B C21B 1.463(16) . ?
O20B C24B 1.440(16) . ?
C21B C24B 1.501(17) . ?
C21B C23B 1.509(12) . ?
C21B C22B 1.553(14) . ?
C22B H22D 0.9600 . ?
C22B H22E 0.9600 . ?
C22B H22F 0.9600 . ?
C23B H23D 0.9600 . ?
C23B H23E 0.9600 . ?
C23B H23F 0.9600 . ?
C24B C26B 1.524(14) . ?
C24B C25B 1.538(14) . ?
C25B H25D 0.9600 . ?
C25B H25E 0.9600 . ?
C25B H25F 0.9600 . ?
C26B H26D 0.9600 . ?
C26B H26E 0.9600 . ?
C26B H26F 0.9600 . ?
N7 S8 1.604(3) . ?
S8 O9 1.433(3) . ?
S8 O10 1.452(3) . ?
S8 C11 1.763(4) . ?
C11 C12 1.391(5) . ?
C11 C16 1.392(5) . ?
C12 C13 1.376(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.410(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.383(5) . ?
C14 C17 1.489(6) . ?
C15 C16 1.373(6) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 N3 C2 C1 22.5(17) . . . . ?
C6 C1 C2 N3 -45.1(14) . . . . ?
C2 N3 C4 N7 178.1(12) . . . . ?
C2 N3 C4 C5 -6(2) . . . . ?
N3 C4 C5 C6 10(2) . . . . ?
N7 C4 C5 C6 -172.9(10) . . . . ?
C2 C1 C6 C5 52.2(14) . . . . ?
C2 C1 C6 B18 -176.8(9) . . . . ?
C4 C5 C6 C1 -32.8(15) . . . . ?
C4 C5 C6 B18 -163.8(10) . . . . ?
C1 C6 B18 O20 33.6(13) . . . . ?
C5 C6 B18 O20 165.5(11) . . . . ?
C1 C6 B18 O19 -142.3(11) . . . . ?
C5 C6 B18 O19 -10.3(15) . . . . ?
O20 B18 O19 C21 -4.5(12) . . . . ?
C6 B18 O19 C21 171.7(9) . . . . ?
O19 B18 O20 C24 -12.7(12) . . . . ?
C6 B18 O20 C24 170.9(8) . . . . ?
B18 O19 C21 C23 -102.2(9) . . . . ?
B18 O19 C21 C24 18.6(9) . . . . ?
B18 O19 C21 C22 137.8(8) . . . . ?
B18 O20 C24 C21 23.7(10) . . . . ?
B18 O20 C24 C26 -98.0(9) . . . . ?
B18 O20 C24 C25 146.5(9) . . . . ?
O19 C21 C24 O20 -25.1(8) . . . . ?
C23 C21 C24 O20 88.8(7) . . . . ?
C22 C21 C24 O20 -140.7(7) . . . . ?
O19 C21 C24 C26 89.6(7) . . . . ?
C23 C21 C24 C26 -156.5(7) . . . . ?
C22 C21 C24 C26 -26.0(8) . . . . ?
O19 C21 C24 C25 -142.2(7) . . . . ?
C23 C21 C24 C25 -28.3(9) . . . . ?
C22 C21 C24 C25 102.2(8) . . . . ?
C4B N3 C2B C1B -11(3) . . . . ?
C6B C1B C2B N3 51.7(19) . . . . ?
C2B N3 C4B N7 172(2) . . . . ?
C2B N3 C4B C5B -3(5) . . . . ?
N7 C4B C5B C6B 151(4) . . . . ?
N3 C4B C5B C6B -34(6) . . . . ?
C4B C5B C6B B18B -172(4) . . . . ?
C4B C5B C6B C1B 72(4) . . . . ?
C2B C1B C6B C5B -72(3) . . . . ?
C2B C1B C6B B18B 168(2) . . . . ?
C5B C6B B18B O20B -153(3) . . . . ?
C1B C6B B18B O20B -49(4) . . . . ?
C5B C6B B18B O19B 6(5) . . . . ?
C1B C6B B18B O19B 110(4) . . . . ?
O20B B18B O19B C21B -20(4) . . . . ?
C6B B18B O19B C21B -179(3) . . . . ?
O19B B18B O20B C24B 34(4) . . . . ?
C6B B18B O20B C24B -164(2) . . . . ?
B18B O19B C21B C24B -2(3) . . . . ?
B18B O19B C21B C23B -126(3) . . . . ?
B18B O19B C21B C22B 111(3) . . . . ?
B18B O20B C24B C21B -33(3) . . . . ?
B18B O20B C24B C26B -152(3) . . . . ?
B18B O20B C24B C25B 93(3) . . . . ?
O19B C21B C24B O20B 21(2) . . . . ?
C23B C21B C24B O20B 142(2) . . . . ?
C22B C21B C24B O20B -88(2) . . . . ?
O19B C21B C24B C26B 138(2) . . . . ?
C23B C21B C24B C26B -101(2) . . . . ?
C22B C21B C24B C26B 29(3) . . . . ?
O19B C21B C24B C25B -100(2) . . . . ?
C23B C21B C24B C25B 21(3) . . . . ?
C22B C21B C24B C25B 152(2) . . . . ?
C5B C4B N7 S8 178(3) . . . . ?
N3 C4B N7 S8 4(5) . . . . ?
N3 C4 N7 S8 -2(2) . . . . ?
C5 C4 N7 S8 -178.5(8) . . . . ?
C4B N7 S8 O9 -154(2) . . . . ?
C4 N7 S8 O9 -151.1(9) . . . . ?
C4B N7 S8 O10 -24(2) . . . . ?
C4 N7 S8 O10 -21.1(9) . . . . ?
C4B N7 S8 C11 93(2) . . . . ?
C4 N7 S8 C11 95.8(9) . . . . ?
O9 S8 C11 C12 -25.9(3) . . . . ?
O10 S8 C11 C12 -151.0(3) . . . . ?
N7 S8 C11 C12 87.8(3) . . . . ?
O9 S8 C11 C16 153.3(3) . . . . ?
O10 S8 C11 C16 28.2(3) . . . . ?
N7 S8 C11 C16 -93.0(3) . . . . ?
C16 C11 C12 C13 -0.6(5) . . . . ?
S8 C11 C12 C13 178.6(3) . . . . ?
C11 C12 C13 C14 1.4(5) . . . . ?
C12 C13 C14 C15 -1.0(5) . . . . ?
C12 C13 C14 C17 179.3(3) . . . . ?
C13 C14 C15 C16 -0.3(6) . . . . ?
C17 C14 C15 C16 179.4(4) . . . . ?
C14 C15 C16 C11 1.0(6) . . . . ?
C12 C11 C16 C15 -0.6(5) . . . . ?
S8 C11 C16 C15 -179.8(3) . . . . ?
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1 'Vaitkus, Antanas' 2024-11-16T01:35:26+02:00
;
 Corrected the '_diffrn_source' data item value after consulting the original
 publication.
;
