#------------------------------------------------------------------------------
#$Date: 2025-08-18 17:33:07 +0200 (Mon 18 de Aug de 2025) $
#$Revision: 301779 $
#$URL: svn://www.crystallography.net/cod/cif/1/54/34/1543469.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_1543469
loop_
_publ_author_name
'Ito, Suguru'
'Ono, Kosuke'
'Johmoto, Kohei'
'Uekusa, Hidehiro'
'Iwasawa, Nobuharu'
_publ_section_title
;
 Switching of the solid-state guest selectivity: solvent-dependent
 selective guest inclusion in a crystalline macrocyclic boronic ester
;
_journal_issue                   9
_journal_name_full               'Chem. Sci.'
_journal_page_first              5765
_journal_paper_doi               10.1039/C5SC04766H
_journal_volume                  7
_journal_year                    2016
_chemical_formula_moiety         'C44 H40 B4 N4 O8 S2, C8 H6 O, 4(C H Cl3)'
_chemical_formula_sum            'C56 H50 B4 Cl12 N4 O9 S2'
_chemical_formula_weight         1455.76
_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
_audit_update_record
;
2014-05-27 deposited with the CCDC.
2016-06-16 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 122.711(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.6823(12)
_cell_length_b                   14.0543(13)
_cell_length_c                   20.5851(14)
_cell_measurement_reflns_used    26490
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.42
_cell_measurement_theta_min      3.01
_cell_volume                     3330.6(5)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'PROCESS-AUTO (Rigaku, 1998)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 2008)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID II IP Area Detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_av_sigmaI/netI    0.0308
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            51293
_diffrn_reflns_theta_full        27.42
_diffrn_reflns_theta_max         27.42
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    0.617
_exptl_absorpt_correction_T_max  0.9483
_exptl_absorpt_correction_T_min  0.7825
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Absorption was corrected by ABSCOR'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1484
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.990
_refine_diff_density_min         -0.783
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     405
_refine_ls_number_reflns         7581
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0502
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0830P)²+1.5851P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1366
_refine_ls_wR_factor_ref         0.1455
_reflns_number_gt                6101
_reflns_number_total             7581
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5sc04766h2.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
'Adding full bibliography for 1543464--1543470.cif.'
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               1543469
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
C1 C 0.79553(17) 0.71319(14) 0.37991(11) 0.0280(4) Uani 1 1 d . . .
C2 C 0.86083(17) 0.75107(14) 0.45628(11) 0.0276(4) Uani 1 1 d . . .
C3 C 0.83664(18) 0.71286(16) 0.50754(12) 0.0319(4) Uani 1 1 d . . .
H3 H 0.8771 0.7369 0.5588 0.038 Uiso 1 1 calc R . .
C4 C 0.75430(18) 0.63945(16) 0.48762(12) 0.0317(4) Uani 1 1 d . . .
H4 H 0.7422 0.6166 0.5262 0.038 Uiso 1 1 calc R . .
C5 C 0.69112(17) 0.59965(14) 0.41531(12) 0.0274(4) Uani 1 1 d . . .
C6 C 0.71154(17) 0.63845(14) 0.35966(11) 0.0274(4) Uani 1 1 d . . .
C7 C 0.51525(16) 0.37279(14) 0.36010(11) 0.0261(4) Uani 1 1 d . . .
H7 H 0.4350 0.3549 0.3172 0.031 Uiso 1 1 calc R . .
C8 C 0.52037(17) 0.40415(13) 0.43453(11) 0.0261(4) Uani 1 1 d . . .
H8 H 0.4410 0.4184 0.4233 0.031 Uiso 1 1 calc R . .
C9 C 0.57862(17) 0.32226(14) 0.49397(11) 0.0279(4) Uani 1 1 d . . .
C10 C 0.64365(16) 0.26902(13) 0.46407(11) 0.0238(4) Uani 1 1 d . . .
C11 C 0.73415(16) 0.20436(13) 0.50341(11) 0.0250(4) Uani 1 1 d . . .
H11 H 0.7666 0.1905 0.5564 0.030 Uiso 1 1 calc R . .
C12 C 0.77551(15) 0.16065(13) 0.46210(10) 0.0226(4) Uani 1 1 d . . .
C13 C 0.87923(16) 0.09588(13) 0.49304(11) 0.0239(4) Uani 1 1 d . . .
H13 H 0.8689 0.0347 0.5135 0.029 Uiso 1 1 calc R . .
C14 C 0.89218(16) 0.08054(13) 0.42320(11) 0.0249(4) Uani 1 1 d . . .
H14 H 0.9085 0.0123 0.4188 0.030 Uiso 1 1 calc R . .
C15 C 0.77794(17) 0.11361(14) 0.35022(11) 0.0269(4) Uani 1 1 d . . .
C16 C 0.72547(16) 0.17703(13) 0.38341(11) 0.0239(4) Uani 1 1 d . . .
C17 C 0.63687(16) 0.24326(14) 0.34471(11) 0.0255(4) Uani 1 1 d . . .
H17 H 0.6032 0.2560 0.2914 0.031 Uiso 1 1 calc R . .
C18 C 0.59916(16) 0.29020(13) 0.38670(11) 0.0235(4) Uani 1 1 d . . .
C19 C 0.4821(2) 0.25705(16) 0.48565(14) 0.0380(5) Uani 1 1 d . . .
H19A H 0.4282 0.2411 0.4311 0.057 Uiso 1 1 calc R . .
H19B H 0.4399 0.2900 0.5052 0.057 Uiso 1 1 calc R . .
H19C H 0.5167 0.1986 0.5153 0.057 Uiso 1 1 calc R . .
C20 C 0.6557(2) 0.35727(18) 0.57686(13) 0.0407(5) Uani 1 1 d . . .
H20A H 0.6913 0.3026 0.6115 0.061 Uiso 1 1 calc R . .
H20B H 0.6087 0.3932 0.5912 0.061 Uiso 1 1 calc R . .
H20C H 0.7168 0.3985 0.5812 0.061 Uiso 1 1 calc R . .
C21 C 0.7004(2) 0.02566(18) 0.31338(15) 0.0440(6) Uani 1 1 d . . .
H21A H 0.6959 -0.0095 0.3528 0.066 Uiso 1 1 calc R . .
H21B H 0.7335 -0.0154 0.2916 0.066 Uiso 1 1 calc R . .
H21C H 0.6223 0.0458 0.2723 0.066 Uiso 1 1 calc R . .
C22 C 0.7964(2) 0.16455(19) 0.29234(14) 0.0427(5) Uani 1 1 d . . .
H22A H 0.7210 0.1818 0.2466 0.064 Uiso 1 1 calc R . .
H22B H 0.8377 0.1223 0.2771 0.064 Uiso 1 1 calc R . .
H22C H 0.8425 0.2222 0.3160 0.064 Uiso 1 1 calc R . .
B1 B 0.61183(18) 0.51261(15) 0.40251(13) 0.0257(4) Uani 1 1 d . . .
B2 B 1.03693(19) 0.17679(16) 0.51300(13) 0.0262(4) Uani 1 1 d . . .
N1 N 0.80304(17) 0.74136(14) 0.32004(10) 0.0356(4) Uani 1 1 d . . .
N2 N 0.65777(17) 0.61130(13) 0.28514(11) 0.0361(4) Uani 1 1 d . . .
O1 O 0.56164(12) 0.45290(10) 0.34013(8) 0.0273(3) Uani 1 1 d . . .
O2 O 0.59147(13) 0.48833(10) 0.45861(8) 0.0302(3) Uani 1 1 d . . .
O3 O 0.98892(12) 0.14012(11) 0.44042(8) 0.0315(3) Uani 1 1 d . . .
O4 O 0.98471(11) 0.14675(9) 0.55041(7) 0.0255(3) Uani 1 1 d . . .
S1 S 0.71225(6) 0.67614(4) 0.24738(3) 0.04330(17) Uani 1 1 d . . .
C201 C 1.0264(7) 0.4772(5) 0.6163(3) 0.0812(8) Uani 0.50 1 d PG A -1
H201 H 1.0486 0.4778 0.6687 0.097 Uiso 0.50 1 calc PR A -1
C202 C 0.9424(6) 0.4136(5) 0.5645(4) 0.0812(8) Uani 0.50 1 d PG A -1
H202 H 0.9072 0.3707 0.5816 0.097 Uiso 0.50 1 calc PR A -1
C203 C 0.9098(5) 0.4128(4) 0.4878(4) 0.0812(8) Uani 0.50 1 d PG A -1
H203 H 0.8524 0.3693 0.4525 0.097 Uiso 0.50 1 calc PR A -1
C204 C 0.9613(7) 0.4756(5) 0.4628(3) 0.0812(8) Uani 0.50 1 d PG A -1
C205 C 1.0453(6) 0.5393(5) 0.5146(4) 0.0812(8) Uani 0.50 1 d PG A -1
C206 C 1.0779(5) 0.5401(4) 0.5913(3) 0.0812(8) Uani 0.50 1 d PG A -1
H206 H 1.1353 0.5836 0.6266 0.097 Uiso 0.50 1 calc PR A -1
C207 C 0.9485(8) 0.4846(7) 0.3921(6) 0.0812(8) Uani 0.50 1 d P A -1
H207 H 0.8991 0.4504 0.3457 0.097 Uiso 0.50 1 calc PR A -1
C208 C 1.0215(9) 0.5521(7) 0.4052(6) 0.0812(8) Uani 0.50 1 d P A -1
H208 H 1.0307 0.5749 0.3653 0.097 Uiso 0.50 1 calc PR A -1
O201 O 1.0873(5) 0.5910(4) 0.4806(4) 0.0812(8) Uani 0.50 1 d P A -1
C23 C 0.0460(2) 0.3698(2) 0.22405(14) 0.0450(6) Uani 1 1 d . . .
H23 H 0.0612 0.3451 0.1848 0.054 Uiso 1 1 calc R B 1
Cl1A Cl 0.1781(7) 0.4021(6) 0.3072(4) 0.0602(13) Uani 0.66(3) 1 d P C 1
Cl2A Cl -0.0381(4) 0.4758(2) 0.1881(2) 0.0618(9) Uani 0.66(3) 1 d P C 1
Cl3A Cl -0.0318(4) 0.2847(4) 0.2396(3) 0.0692(11) Uani 0.66(3) 1 d P C 1
Cl1B Cl 0.1835(15) 0.3815(17) 0.3129(9) 0.067(3) Uani 0.34(3) 1 d P C 2
Cl2B Cl -0.0498(11) 0.4594(15) 0.1965(8) 0.100(3) Uani 0.34(3) 1 d P C 2
Cl3B Cl -0.005(2) 0.2641(16) 0.2440(9) 0.106(4) Uani 0.34(3) 1 d P C 2
C24 C 0.54373(19) 0.43647(16) 0.16782(13) 0.0350(5) Uani 1 1 d . . .
H24 H 0.5529 0.4654 0.2152 0.042 Uiso 1 1 calc R . .
Cl4A Cl 0.68137(6) 0.40160(5) 0.18914(5) 0.0607(2) Uani 1 1 d . . .
Cl5A Cl 0.48349(7) 0.52184(5) 0.09422(4) 0.05737(19) Uani 1 1 d . . .
Cl6A Cl 0.45191(6) 0.33661(4) 0.14152(4) 0.04592(16) Uani 1 1 d . . .
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'
Cl Cl 0.1484 0.1585 '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_3
N1 C1 C2 125.81(19) .
N1 C1 C6 113.05(18) .
C2 C1 C6 121.14(18) .
C3 C2 C1 115.66(18) .
C3 C2 B2 118.59(18) 3_766
C1 C2 B2 125.47(18) 3_766
C2 C3 C4 123.14(19) .
C2 C3 H3 118.4 .
C4 C3 H3 118.4 .
C5 C4 C3 123.20(19) .
C5 C4 H4 118.4 .
C3 C4 H4 118.4 .
C4 C5 C6 115.67(18) .
C4 C5 B1 118.40(18) .
C6 C5 B1 125.76(18) .
N2 C6 C5 125.59(18) .
N2 C6 C1 113.23(18) .
C5 C6 C1 121.17(18) .
O1 C7 C18 109.54(15) .
O1 C7 C8 105.30(15) .
C18 C7 C8 103.82(15) .
O1 C7 H7 112.5 .
C18 C7 H7 112.5 .
C8 C7 H7 112.5 .
O2 C8 C9 112.02(16) .
O2 C8 C7 103.52(15) .
C9 C8 C7 107.26(15) .
O2 C8 H8 111.2 .
C9 C8 H8 111.2 .
C7 C8 H8 111.2 .
C20 C9 C10 114.13(17) .
C20 C9 C19 110.50(18) .
C10 C9 C19 108.41(16) .
C20 C9 C8 113.19(17) .
C10 C9 C8 102.07(15) .
C19 C9 C8 108.06(17) .
C11 C10 C18 120.42(17) .
C11 C10 C9 128.06(17) .
C18 C10 C9 111.50(16) .
C10 C11 C12 117.43(17) .
C10 C11 H11 121.3 .
C12 C11 H11 121.3 .
C11 C12 C16 121.97(17) .
C11 C12 C13 127.50(17) .
C16 C12 C13 110.45(16) .
O4 C13 C12 109.77(14) .
O4 C13 C14 104.95(14) .
C12 C13 C14 104.17(15) .
O4 C13 H13 112.5 .
C12 C13 H13 112.5 .
C14 C13 H13 112.5 .
O3 C14 C15 112.19(16) .
O3 C14 C13 103.93(14) .
C15 C14 C13 107.26(15) .
O3 C14 H14 111.1 .
C15 C14 H14 111.1 .
C13 C14 H14 111.1 .
C16 C15 C22 113.24(17) .
C16 C15 C21 109.02(16) .
C22 C15 C21 110.76(19) .
C16 C15 C14 102.44(15) .
C22 C15 C14 113.21(17) .
C21 C15 C14 107.73(17) .
C17 C16 C12 120.36(17) .
C17 C16 C15 127.87(17) .
C12 C16 C15 111.76(16) .
C16 C17 C18 117.65(17) .
C16 C17 H17 121.2 .
C18 C17 H17 121.2 .
C17 C18 C10 121.94(17) .
C17 C18 C7 127.14(17) .
C10 C18 C7 110.78(16) .
C9 C19 H19A 109.5 .
C9 C19 H19B 109.5 .
H19A C19 H19B 109.5 .
C9 C19 H19C 109.5 .
H19A C19 H19C 109.5 .
H19B C19 H19C 109.5 .
C9 C20 H20A 109.5 .
C9 C20 H20B 109.5 .
H20A C20 H20B 109.5 .
C9 C20 H20C 109.5 .
H20A C20 H20C 109.5 .
H20B C20 H20C 109.5 .
C15 C21 H21A 109.5 .
C15 C21 H21B 109.5 .
H21A C21 H21B 109.5 .
C15 C21 H21C 109.5 .
H21A C21 H21C 109.5 .
H21B C21 H21C 109.5 .
C15 C22 H22A 109.5 .
C15 C22 H22B 109.5 .
H22A C22 H22B 109.5 .
C15 C22 H22C 109.5 .
H22A C22 H22C 109.5 .
H22B C22 H22C 109.5 .
O1 B1 O2 114.27(18) .
O1 B1 C5 126.15(18) .
O2 B1 C5 119.52(18) .
O3 B2 O4 114.18(17) .
O3 B2 C2 118.98(18) 3_766
O4 B2 C2 126.80(18) 3_766
C1 N1 S1 106.19(14) .
C6 N2 S1 106.10(14) .
B1 O1 C7 106.47(15) .
B1 O2 C8 108.79(15) .
B2 O3 C14 108.86(15) .
B2 O4 C13 106.45(15) .
N1 S1 N2 101.43(10) .
C202 C201 C206 120.0 .
C202 C201 H201 120.0 .
C206 C201 H201 120.0 .
C203 C202 C201 120.0 .
C203 C202 H202 120.0 .
C201 C202 H202 120.0 .
C202 C203 C204 120.0 .
C202 C203 H203 120.0 .
C204 C203 H203 120.0 .
C207 C204 C203 130.6(5) .
C207 C204 C205 109.3(5) .
C203 C204 C205 120.0 .
O201 C205 C206 128.8(5) .
O201 C205 C204 111.1(5) .
C206 C205 C204 120.0 .
C205 C206 C201 120.0 .
C205 C206 H206 120.0 .
C201 C206 H206 120.0 .
C208 C207 C204 101.8(8) .
C208 C207 H207 129.1 .
C204 C207 H207 129.1 .
C207 C208 O201 118.2(9) .
C207 C208 H208 120.9 .
O201 C208 H208 120.9 .
C205 O201 C208 99.5(6) .
Cl2B C23 Cl3A 97.7(8) .
Cl2B C23 Cl1A 109.9(6) .
Cl3A C23 Cl1A 114.2(3) .
Cl2B C23 Cl3B 111.9(4) .
Cl3A C23 Cl3B 14.3(8) .
Cl1A C23 Cl3B 108.4(7) .
Cl2B C23 Cl2A 11.9(9) .
Cl3A C23 Cl2A 109.2(2) .
Cl1A C23 Cl2A 106.5(4) .
Cl3B C23 Cl2A 123.3(9) .
Cl2B C23 Cl1B 118.3(9) .
Cl3A C23 Cl1B 106.6(7) .
Cl1A C23 Cl1B 9.8(9) .
Cl3B C23 Cl1B 99.6(13) .
Cl2A C23 Cl1B 115.8(8) .
Cl2B C23 H23 117.0 .
Cl3A C23 H23 109.0 .
Cl1A C23 H23 109.0 .
Cl3B C23 H23 100.0 .
Cl2A C23 H23 109.0 .
Cl1B C23 H23 107.2 .
Cl5A C24 Cl4A 110.31(13) .
Cl5A C24 Cl6A 110.85(12) .
Cl4A C24 Cl6A 110.16(12) .
Cl5A C24 H24 108.5 .
Cl4A C24 H24 108.5 .
Cl6A C24 H24 108.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.350(3) .
C1 C2 1.427(3) .
C1 C6 1.442(3) .
C2 C3 1.374(3) .
C2 B2 1.558(3) 3_766
C3 C4 1.415(3) .
C3 H3 0.9500 .
C4 C5 1.373(3) .
C4 H4 0.9500 .
C5 C6 1.426(3) .
C5 B1 1.560(3) .
C6 N2 1.349(3) .
C7 O1 1.456(2) .
C7 C18 1.512(3) .
C7 C8 1.559(3) .
C7 H7 1.0000 .
C8 O2 1.439(2) .
C8 C9 1.550(3) .
C8 H8 1.0000 .
C9 C20 1.523(3) .
C9 C10 1.524(3) .
C9 C19 1.539(3) .
C10 C11 1.390(3) .
C10 C18 1.395(3) .
C11 C12 1.393(3) .
C11 H11 0.9500 .
C12 C16 1.395(3) .
C12 C13 1.507(2) .
C13 O4 1.465(2) .
C13 C14 1.556(3) .
C13 H13 1.0000 .
C14 O3 1.439(2) .
C14 C15 1.542(3) .
C14 H14 1.0000 .
C15 C16 1.519(3) .
C15 C22 1.524(3) .
C15 C21 1.536(3) .
C16 C17 1.388(3) .
C17 C18 1.390(3) .
C17 H17 0.9500 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
B1 O1 1.368(3) .
B1 O2 1.369(3) .
B2 O3 1.367(3) .
B2 O4 1.370(3) .
B2 C2 1.558(3) 3_766
N1 S1 1.6164(19) .
N2 S1 1.6174(19) .
C201 C202 1.3900 .
C201 C206 1.3900 .
C201 H201 0.9500 .
C202 C203 1.3900 .
C202 H202 0.9500 .
C203 C204 1.3900 .
C203 H203 0.9500 .
C204 C207 1.376(10) .
C204 C205 1.3900 .
C205 O201 1.335(7) .
C205 C206 1.3900 .
C206 H206 0.9500 .
C207 C208 1.295(14) .
C207 H207 0.9500 .
C208 O201 1.417(12) .
C208 H208 0.9500 .
C23 Cl2B 1.680(12) .
C23 Cl3A 1.742(5) .
C23 Cl1A 1.748(8) .
C23 Cl3B 1.780(15) .
C23 Cl2A 1.781(5) .
C23 Cl1B 1.787(16) .
C23 H23 1.0000 .
C24 Cl5A 1.751(2) .
C24 Cl4A 1.757(2) .
C24 Cl6A 1.762(2) .
C24 H24 1.0000 .
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_4
N1 C1 C2 C3 178.5(2) . .
C6 C1 C2 C3 -1.0(3) . .
N1 C1 C2 B2 -7.8(3) . 3_766
C6 C1 C2 B2 172.67(18) . 3_766
C1 C2 C3 C4 1.1(3) . .
B2 C2 C3 C4 -173.03(19) 3_766 .
C2 C3 C4 C5 0.0(3) . .
C3 C4 C5 C6 -1.3(3) . .
C3 C4 C5 B1 174.17(19) . .
C4 C5 C6 N2 -178.8(2) . .
B1 C5 C6 N2 6.1(3) . .
C4 C5 C6 C1 1.3(3) . .
B1 C5 C6 C1 -173.74(18) . .
N1 C1 C6 N2 0.3(3) . .
C2 C1 C6 N2 179.92(19) . .
N1 C1 C6 C5 -179.78(18) . .
C2 C1 C6 C5 -0.2(3) . .
O1 C7 C8 O2 -12.20(17) . .
C18 C7 C8 O2 102.91(16) . .
O1 C7 C8 C9 -130.79(15) . .
C18 C7 C8 C9 -15.68(19) . .
O2 C8 C9 C20 31.2(2) . .
C7 C8 C9 C20 144.12(17) . .
O2 C8 C9 C10 -91.95(18) . .
C7 C8 C9 C10 21.00(19) . .
O2 C8 C9 C19 153.88(16) . .
C7 C8 C9 C19 -93.17(18) . .
C20 C9 C10 C11 39.6(3) . .
C19 C9 C10 C11 -84.0(2) . .
C8 C9 C10 C11 162.13(19) . .
C20 C9 C10 C18 -142.14(19) . .
C19 C9 C10 C18 94.2(2) . .
C8 C9 C10 C18 -19.7(2) . .
C18 C10 C11 C12 -1.6(3) . .
C9 C10 C11 C12 176.47(18) . .
C10 C11 C12 C16 -2.9(3) . .
C10 C11 C12 C13 173.65(18) . .
C11 C12 C13 O4 -60.7(2) . .
C16 C12 C13 O4 116.16(17) . .
C11 C12 C13 C14 -172.66(18) . .
C16 C12 C13 C14 4.2(2) . .
O4 C13 C14 O3 -11.58(18) . .
C12 C13 C14 O3 103.79(16) . .
O4 C13 C14 C15 -130.57(15) . .
C12 C13 C14 C15 -15.19(19) . .
O3 C14 C15 C16 -93.92(17) . .
C13 C14 C15 C16 19.60(18) . .
O3 C14 C15 C22 28.4(2) . .
C13 C14 C15 C22 141.88(17) . .
O3 C14 C15 C21 151.19(16) . .
C13 C14 C15 C21 -95.30(18) . .
C11 C12 C16 C17 4.5(3) . .
C13 C12 C16 C17 -172.62(17) . .
C11 C12 C16 C15 -174.13(17) . .
C13 C12 C16 C15 8.8(2) . .
C22 C15 C16 C17 41.5(3) . .
C21 C15 C16 C17 -82.3(2) . .
C14 C15 C16 C17 163.74(19) . .
C22 C15 C16 C12 -140.06(18) . .
C21 C15 C16 C12 96.2(2) . .
C14 C15 C16 C12 -17.8(2) . .
C12 C16 C17 C18 -1.4(3) . .
C15 C16 C17 C18 177.00(18) . .
C16 C17 C18 C10 -3.2(3) . .
C16 C17 C18 C7 171.98(18) . .
C11 C10 C18 C17 4.7(3) . .
C9 C10 C18 C17 -173.63(17) . .
C11 C10 C18 C7 -171.13(17) . .
C9 C10 C18 C7 10.5(2) . .
O1 C7 C18 C17 -60.0(2) . .
C8 C7 C18 C17 -172.09(18) . .
O1 C7 C18 C10 115.58(17) . .
C8 C7 C18 C10 3.5(2) . .
C4 C5 B1 O1 -166.12(19) . .
C6 C5 B1 O1 8.8(3) . .
C4 C5 B1 O2 11.1(3) . .
C6 C5 B1 O2 -173.95(18) . .
C2 C1 N1 S1 179.68(17) . .
C6 C1 N1 S1 -0.8(2) . .
C5 C6 N2 S1 -179.61(17) . .
C1 C6 N2 S1 0.3(2) . .
O2 B1 O1 C7 -8.2(2) . .
C5 B1 O1 C7 169.18(18) . .
C18 C7 O1 B1 -98.81(18) . .
C8 C7 O1 B1 12.29(18) . .
O1 B1 O2 C8 -0.2(2) . .
C5 B1 O2 C8 -177.68(16) . .
C9 C8 O2 B1 122.98(17) . .
C7 C8 O2 B1 7.74(19) . .
O4 B2 O3 C14 1.6(2) . .
C2 B2 O3 C14 -176.37(16) 3_766 .
C15 C14 O3 B2 122.01(17) . .
C13 C14 O3 B2 6.46(19) . .
O3 B2 O4 C13 -9.4(2) . .
C2 B2 O4 C13 168.34(18) 3_766 .
C12 C13 O4 B2 -98.83(17) . .
C14 C13 O4 B2 12.58(18) . .
C1 N1 S1 N2 0.84(17) . .
C6 N2 S1 N1 -0.65(18) . .
C206 C201 C202 C203 0.0 . .
C201 C202 C203 C204 0.0 . .
C202 C203 C204 C207 176.0(9) . .
C202 C203 C204 C205 0.0 . .
C207 C204 C205 O201 1.0(6) . .
C203 C204 C205 O201 177.7(6) . .
C207 C204 C205 C206 -176.8(7) . .
C203 C204 C205 C206 0.0 . .
O201 C205 C206 C201 -177.3(7) . .
C204 C205 C206 C201 0.0 . .
C202 C201 C206 C205 0.0 . .
C203 C204 C207 C208 -177.5(6) . .
C205 C204 C207 C208 -1.2(7) . .
C204 C207 C208 O201 1.1(9) . .
C206 C205 O201 C208 177.2(6) . .
C204 C205 O201 C208 -0.3(5) . .
C207 C208 O201 C205 -0.6(8) . .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139048738
