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#$Date: 2024-01-06 10:04:15 +0200 (Sat, 06 Jan 2024) $
#$Revision: 288806 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/75/7247559.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_7247559
loop_
_publ_author_name
'Durka, Krzysztof'
'Zuba, Adam'
'Marek-Urban, Paulina H.'
'Nowicki, Krzysztof'
'Drapała, Jakub'
'Woźniak, Krzysztof'
'Luliński, Sergiusz'
_publ_section_title
;
 Exploring the effect of substitution patterns on the symmetry of
 hydrogen-bonded supramolecular motifs in functionalized
 benzosiloxaboroles
;
_journal_issue                   45
_journal_name_full               CrystEngComm
_journal_page_first              6329
_journal_page_last               6342
_journal_paper_doi               10.1039/D3CE00880K
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C11 H19 B O2 Si2'
_chemical_formula_sum            'C11 H19 B O2 Si2'
_chemical_formula_weight         250.25
_chemical_name_systematic
;
1,1-dimethyl-7-(trimethylsilyl)-3-hydroxybenzo[c][1,2,3]siloxaborole
;
_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   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2023-10-01 deposited with the CCDC.	2023-10-20 downloaded from the CCDC.
;
_cell_angle_alpha                103.181(2)
_cell_angle_beta                 93.671(2)
_cell_angle_gamma                100.986(2)
_cell_formula_units_Z            4
_cell_length_a                   8.6160(2)
_cell_length_b                   9.8164(3)
_cell_length_c                   17.2931(4)
_cell_measurement_reflns_used    17995
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.6010
_cell_measurement_theta_min      2.1780
_cell_volume                     1389.12(6)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0013
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            30560
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.815
_diffrn_reflns_theta_min         2.180
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.239
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83757
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_description       plate
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.441
_refine_diff_density_min         -0.388
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         9030
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0378
_refine_ls_shift/su_max          0.030
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0514P)²+0.4858P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0997
_refine_ls_wR_factor_ref         0.1059
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7780
_reflns_number_total             9030
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ce00880k2.cif
_cod_data_source_block           7-TMS
_cod_depositor_comments
'Adding full bibliography for 7247541--7247563.cif.'
_cod_database_code               7247559
_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.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.728
_oxdiff_exptl_absorpt_empirical_full_max 1.533
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_shelxl_version_number           2013-4
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
Si1 Si 0.18908(4) 0.07900(3) 0.16117(2) 0.01415(7) Uani 1 1 d . . . . .
Si2 Si 0.38478(4) 0.18617(4) 0.37906(2) 0.01429(7) Uani 1 1 d . . . . .
O1 O 0.54388(10) 0.17783(10) 0.43884(5) 0.01810(17) Uani 1 1 d . . . . .
O2 O 0.80514(11) 0.12680(10) 0.43140(5) 0.01916(18) Uani 1 1 d D . . . .
C6 C 0.45781(13) 0.10418(12) 0.28242(7) 0.01305(19) Uani 1 1 d . . . . .
C1 C 0.39275(14) 0.06647(12) 0.20137(7) 0.0139(2) Uani 1 1 d . . . . .
C5 C 0.60980(14) 0.07962(12) 0.30388(7) 0.0144(2) Uani 1 1 d . . . . .
C4 C 0.69775(15) 0.01964(13) 0.24523(7) 0.0180(2) Uani 1 1 d . . . . .
H4 H 0.8000 0.0042 0.2598 0.022 Uiso 1 1 calc R U . . .
C9 C 0.10446(16) 0.21925(13) 0.22625(8) 0.0205(2) Uani 1 1 d . . . . .
H9A H 0.1750 0.3130 0.2327 0.031 Uiso 1 1 calc R U . . .
H9B H 0.0947 0.1983 0.2787 0.031 Uiso 1 1 calc R U . . .
H9C H -0.0008 0.2202 0.2015 0.031 Uiso 1 1 calc R U . . .
C3 C 0.63526(15) -0.01732(14) 0.16555(7) 0.0197(2) Uani 1 1 d . . . . .
H3 H 0.6947 -0.0581 0.1254 0.024 Uiso 1 1 calc R U . . .
C8 C 0.37783(17) 0.37906(14) 0.39839(8) 0.0235(3) Uani 1 1 d . . . . .
H8A H 0.4752 0.4322 0.3838 0.035 Uiso 1 1 calc R U . . .
H8B H 0.3694 0.4162 0.4552 0.035 Uiso 1 1 calc R U . . .
H8C H 0.2853 0.3904 0.3663 0.035 Uiso 1 1 calc R U . . .
C2 C 0.48535(15) 0.00542(13) 0.14451(7) 0.0174(2) Uani 1 1 d . . . . .
H2 H 0.4441 -0.0213 0.0897 0.021 Uiso 1 1 calc R U . . .
B1 B 0.66109(16) 0.12797(14) 0.39621(8) 0.0160(2) Uani 1 1 d . . . . .
C10 C 0.05648(15) -0.10038(13) 0.14842(8) 0.0217(2) Uani 1 1 d . . . . .
H10A H 0.1039 -0.1738 0.1159 0.033 Uiso 1 1 calc R U . . .
H10B H -0.0477 -0.1014 0.1218 0.033 Uiso 1 1 calc R U . . .
H10C H 0.0436 -0.1202 0.2009 0.033 Uiso 1 1 calc R U . . .
C7 C 0.20384(16) 0.07735(16) 0.40471(8) 0.0233(3) Uani 1 1 d . . . . .
H7A H 0.1804 -0.0184 0.3684 0.035 Uiso 1 1 calc R U . . .
H7B H 0.1138 0.1236 0.3994 0.035 Uiso 1 1 calc R U . . .
H7C H 0.2217 0.0694 0.4599 0.035 Uiso 1 1 calc R U . . .
C11 C 0.20200(17) 0.12399(16) 0.06174(8) 0.0249(3) Uani 1 1 d . . . . .
H11A H 0.2806 0.2132 0.0678 0.037 Uiso 1 1 calc R U . . .
H11B H 0.0978 0.1358 0.0414 0.037 Uiso 1 1 calc R U . . .
H11C H 0.2343 0.0465 0.0240 0.037 Uiso 1 1 calc R U . . .
H2A H 0.821(2) 0.1666(19) 0.4798(6) 0.037 Uiso 1 1 d D U . . .
Si3 Si 1.23218(4) 0.54316(3) 0.86404(2) 0.01437(7) Uani 1 1 d . . . . .
Si4 Si 1.03350(4) 0.37277(4) 0.64649(2) 0.01429(7) Uani 1 1 d . . . . .
O3 O 0.85795(10) 0.29093(10) 0.59065(5) 0.01746(17) Uani 1 1 d . . . . .
O4 O 0.57803(11) 0.23460(11) 0.60380(5) 0.02275(19) Uani 1 1 d D . . . .
C17 C 0.78261(14) 0.35529(13) 0.72711(7) 0.0162(2) Uani 1 1 d . . . . .
C12 C 0.94869(14) 0.41004(12) 0.74512(7) 0.0136(2) Uani 1 1 d . . . . .
C13 C 1.01493(14) 0.47638(12) 0.82481(7) 0.0144(2) Uani 1 1 d . . . . .
C20 C 1.36440(15) 0.58423(14) 0.78747(7) 0.0209(2) Uani 1 1 d . . . . .
H20A H 1.3347 0.6619 0.7668 0.031 Uiso 1 1 calc R U . . .
H20B H 1.3528 0.4987 0.7435 0.031 Uiso 1 1 calc R U . . .
H20C H 1.4752 0.6137 0.8118 0.031 Uiso 1 1 calc R U . . .
C14 C 0.90866(15) 0.48696(14) 0.88323(7) 0.0191(2) Uani 1 1 d . . . . .
H14 H 0.9499 0.5332 0.9371 0.023 Uiso 1 1 calc R U . . .
C16 C 0.68198(15) 0.36498(15) 0.78738(8) 0.0210(2) Uani 1 1 d . . . . .
H16 H 0.5711 0.3257 0.7750 0.025 Uiso 1 1 calc R U . . .
B2 B 0.73025(16) 0.28810(15) 0.63564(8) 0.0167(2) Uani 1 1 d . . . . .
C18 C 1.29782(15) 0.40248(14) 0.90737(8) 0.0204(2) Uani 1 1 d . . . . .
H18A H 1.4051 0.4402 0.9358 0.031 Uiso 1 1 calc R U . . .
H18B H 1.2988 0.3183 0.8643 0.031 Uiso 1 1 calc R U . . .
H18C H 1.2240 0.3753 0.9448 0.031 Uiso 1 1 calc R U . . .
C15 C 0.74571(16) 0.43258(16) 0.86555(8) 0.0234(3) Uani 1 1 d . . . . .
H15 H 0.6781 0.4417 0.9069 0.028 Uiso 1 1 calc R U . . .
C22 C 1.16745(16) 0.24365(15) 0.63620(9) 0.0253(3) Uani 1 1 d . . . . .
H22A H 1.1116 0.1517 0.6013 0.038 Uiso 1 1 calc R U . . .
H22B H 1.1990 0.2302 0.6890 0.038 Uiso 1 1 calc R U . . .
H22C H 1.2624 0.2809 0.6129 0.038 Uiso 1 1 calc R U . . .
C21 C 1.11175(17) 0.53105(15) 0.60796(8) 0.0241(3) Uani 1 1 d . . . . .
H21A H 1.0364 0.5950 0.6140 0.036 Uiso 1 1 calc R U . . .
H21B H 1.1257 0.4996 0.5513 0.036 Uiso 1 1 calc R U . . .
H21C H 1.2145 0.5821 0.6382 0.036 Uiso 1 1 calc R U . . .
C19 C 1.25559(18) 0.71200(14) 0.94464(8) 0.0254(3) Uani 1 1 d . . . . .
H19A H 1.2180 0.7849 0.9225 0.038 Uiso 1 1 calc R U . . .
H19B H 1.3680 0.7467 0.9658 0.038 Uiso 1 1 calc R U . . .
H19C H 1.1930 0.6928 0.9878 0.038 Uiso 1 1 calc R U . . .
H4A H 0.564(2) 0.214(2) 0.5540(6) 0.038 Uiso 1 1 d D 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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
C9 Si1 C10 110.04(6) . . ?
C9 Si1 C11 107.27(6) . . ?
C10 Si1 C11 109.80(6) . . ?
C9 Si1 C1 113.96(5) . . ?
C10 Si1 C1 107.08(6) . . ?
C11 Si1 C1 108.66(6) . . ?
O1 Si2 C7 108.85(6) . . ?
O1 Si2 C8 105.75(5) . . ?
C7 Si2 C8 112.25(7) . . ?
O1 Si2 C6 95.69(5) . . ?
C7 Si2 C6 115.13(6) . . ?
C8 Si2 C6 117.05(6) . . ?
B1 O1 Si2 112.74(8) . . ?
B1 O2 H2A 114.3(13) . . ?
C1 C6 C5 120.37(10) . . ?
C1 C6 Si2 133.80(9) . . ?
C5 C6 Si2 105.83(8) . . ?
C2 C1 C6 117.14(10) . . ?
C2 C1 Si1 115.80(9) . . ?
C6 C1 Si1 126.96(9) . . ?
C4 C5 C6 120.40(10) . . ?
C4 C5 B1 126.76(11) . . ?
C6 C5 B1 112.84(10) . . ?
C3 C4 C5 119.69(11) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
Si1 C9 H9A 109.5 . . ?
Si1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C4 C3 C2 119.94(11) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
Si2 C8 H8A 109.5 . . ?
Si2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C3 C2 C1 122.46(11) . . ?
C3 C2 H2 118.8 . . ?
C1 C2 H2 118.8 . . ?
O2 B1 O1 122.79(11) . . ?
O2 B1 C5 124.49(11) . . ?
O1 B1 C5 112.69(10) . . ?
Si1 C10 H10A 109.5 . . ?
Si1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si2 C7 H7A 109.5 . . ?
Si2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si1 C11 H11A 109.5 . . ?
Si1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C20 Si3 C18 109.08(6) . . ?
C20 Si3 C19 107.23(6) . . ?
C18 Si3 C19 109.31(6) . . ?
C20 Si3 C13 114.47(5) . . ?
C18 Si3 C13 107.65(6) . . ?
C19 Si3 C13 109.02(6) . . ?
O3 Si4 C21 106.21(5) . . ?
O3 Si4 C22 108.59(6) . . ?
C21 Si4 C22 112.59(7) . . ?
O3 Si4 C12 95.93(5) . . ?
C21 Si4 C12 116.20(6) . . ?
C22 Si4 C12 115.25(6) . . ?
B2 O3 Si4 112.61(8) . . ?
B2 O4 H4A 114.8(13) . . ?
C16 C17 C12 120.87(11) . . ?
C16 C17 B2 126.02(11) . . ?
C12 C17 B2 113.10(10) . . ?
C13 C12 C17 120.20(10) . . ?
C13 C12 Si4 134.17(9) . . ?
C17 C12 Si4 105.63(8) . . ?
C14 C13 C12 116.96(11) . . ?
C14 C13 Si3 115.24(9) . . ?
C12 C13 Si3 127.68(9) . . ?
Si3 C20 H20A 109.5 . . ?
Si3 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si3 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C15 C14 C13 122.78(11) . . ?
C15 C14 H14 118.6 . . ?
C13 C14 H14 118.6 . . ?
C15 C16 C17 119.26(12) . . ?
C15 C16 H16 120.4 . . ?
C17 C16 H16 120.4 . . ?
O4 B2 O3 123.42(11) . . ?
O4 B2 C17 123.91(11) . . ?
O3 B2 C17 112.67(10) . . ?
Si3 C18 H18A 109.5 . . ?
Si3 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si3 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C15 C14 119.89(12) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
Si4 C22 H22A 109.5 . . ?
Si4 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si4 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si4 C21 H21A 109.5 . . ?
Si4 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si4 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si3 C19 H19A 109.5 . . ?
Si3 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si3 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 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
Si1 C9 1.8640(13) . ?
Si1 C10 1.8651(13) . ?
Si1 C11 1.8751(13) . ?
Si1 C1 1.8822(12) . ?
Si2 O1 1.6895(9) . ?
Si2 C7 1.8542(14) . ?
Si2 C8 1.8596(13) . ?
Si2 C6 1.8844(11) . ?
O1 B1 1.3863(16) . ?
O2 B1 1.3501(15) . ?
O2 H2A 0.830(9) . ?
C6 C1 1.4140(15) . ?
C6 C5 1.4176(15) . ?
C1 C2 1.4059(16) . ?
C5 C4 1.3950(16) . ?
C5 B1 1.5665(17) . ?
C4 C3 1.3865(17) . ?
C4 H4 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C3 C2 1.3918(17) . ?
C3 H3 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C2 H2 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
Si3 C20 1.8642(13) . ?
Si3 C18 1.8719(13) . ?
Si3 C19 1.8745(13) . ?
Si3 C13 1.8869(12) . ?
Si4 O3 1.6917(9) . ?
Si4 C21 1.8555(14) . ?
Si4 C22 1.8577(14) . ?
Si4 C12 1.8851(12) . ?
O3 B2 1.3872(16) . ?
O4 B2 1.3462(16) . ?
O4 H4A 0.834(9) . ?
C17 C16 1.3960(17) . ?
C17 C12 1.4167(16) . ?
C17 B2 1.5685(18) . ?
C12 C13 1.4132(15) . ?
C13 C14 1.4060(16) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C14 C15 1.3909(18) . ?
C14 H14 0.9500 . ?
C16 C15 1.3879(18) . ?
C16 H16 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C15 H15 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O2 H2A O3 0.830(9) 1.992(10) 2.8149(12) 170.8(19) .
O4 H4A O1 0.834(9) 1.932(9) 2.7641(12) 176(2) .]
