#------------------------------------------------------------------------------
#$Date: 2025-10-04 16:53:37 +0300 (Sat, 04 Oct 2025) $
#$Revision: 302371 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/25/09/7250955.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_7250955
loop_
_publ_author_name
'Lee, Byoung Gwan'
'Kim, Dongwook'
'Bae, Jin Young'
'Jeong, Ji Woo'
'Lim, Dae-Woon'
_publ_section_title
;
 Coordinated water modulation for proton conductivity via post-synthetic
 transmetalation in yttrium-based coordination polymers
;
_journal_issue                   36
_journal_name_full               CrystEngComm
_journal_page_first              5952
_journal_page_last               5958
_journal_paper_doi               10.1039/D5CE00639B
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         'C12 H13 O14 S2 Y, H2 O'
_chemical_formula_sum            'C12 H15 O15 S2 Y'
_chemical_formula_weight         552.27
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-06-10 deposited with the CCDC.	2025-08-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.9398(13)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.8473(4)
_cell_length_b                   6.7443(3)
_cell_length_c                   11.8655(5)
_cell_measurement_reflns_used    8726
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      28.02
_cell_measurement_theta_min      2.69
_cell_volume                     863.39(6)
_computing_cell_refinement       'Bruker APEX5 software'
_computing_data_collection       'Bruker APEX5 software'
_computing_data_reduction        'Bruker APEX5 software'
_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      203(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'PHOTON II CPAD detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0623
_diffrn_reflns_av_unetI/netI     0.0386
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15906
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.037
_diffrn_reflns_theta_min         2.686
_diffrn_source                   'Ius 3.0 microfocus source'
_exptl_absorpt_coefficient_mu    3.706
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4387
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.124
_exptl_crystal_description       rod
_exptl_crystal_F_000             556
_exptl_crystal_size_max          0.228
_exptl_crystal_size_mid          0.059
_exptl_crystal_size_min          0.049
_refine_diff_density_max         0.739
_refine_diff_density_min         -0.654
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     195
_refine_ls_number_reflns         2229
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.158
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0337
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0162P)²+2.2260P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0707
_refine_ls_wR_factor_ref         0.0837
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1881
_reflns_number_total             2229
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ce00639b2.cif
_cod_data_source_block           24008_011
_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/current/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 8170 2020-07-09 18:12:32Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               7250955
_shelx_shelxl_version_number     2019/3
_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   0.485
_shelx_estimated_absorpt_t_max   0.839
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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
Y1 Y 0.18220(4) 0.250000 0.27757(3) 0.01343(12) Uani 1 2 d S T P . .
C2 C 0.2999(4) 0.250000 0.7564(3) 0.0140(8) Uani 1 2 d S T P . .
C3 C 0.3131(4) 0.250000 0.6432(3) 0.0175(9) Uani 1 2 d S T P . .
H3 H 0.241686 0.250000 0.589573 0.021 Uiso 1 2 calc R U P . .
C4 C 0.4319(4) 0.250000 0.6055(3) 0.0188(9) Uani 1 2 d S T P . .
C5 C 0.5366(4) 0.250000 0.6821(3) 0.0196(9) Uani 1 2 d S T P . .
H5 H 0.616276 0.250000 0.655656 0.024 Uiso 1 2 calc R U P . .
C6 C 0.5257(4) 0.250000 0.8012(3) 0.0134(8) Uani 1 2 d S T P . .
C7 C 0.4051(4) 0.250000 0.8392(3) 0.0124(8) Uani 1 2 d S T P . .
C8 C 0.3941(4) 0.250000 0.9570(3) 0.0122(8) Uani 1 2 d S T P . .
H8 H 0.313791 0.250000 0.982268 0.015 Uiso 1 2 calc R U P . .
C9 C 0.4956(4) 0.250000 1.0353(3) 0.0111(8) Uani 1 2 d S T P . .
C10 C 0.6159(4) 0.250000 1.0000(3) 0.0121(8) Uani 1 2 d S T P . .
H10 H 0.686628 0.250000 1.054454 0.014 Uiso 1 2 calc R U P . .
C11 C 0.6298(4) 0.250000 0.8863(3) 0.0112(8) Uani 1 2 d S T P . .
S12 S 0.14689(9) 0.250000 0.79632(8) 0.0120(2) Uani 1 2 d S T P . .
O13 O 0.1354(2) 0.4283(3) 0.86298(18) 0.0223(5) Uani 1 1 d . . . . .
O14 O 0.0655(3) 0.250000 0.6904(2) 0.0184(6) Uani 1 2 d S T P . .
S15 S 0.78392(9) 0.250000 0.84824(8) 0.0115(2) Uani 1 2 d S T P . .
O16 O 0.7938(2) 0.0745(4) 0.7790(2) 0.0353(7) Uani 1 1 d . . . . .
O17 O 0.8659(3) 0.250000 0.9497(3) 0.0272(8) Uani 1 2 d S T P . .
C18 C 0.4376(4) 0.250000 0.4792(4) 0.0213(10) Uani 1 2 d S T P . .
O19 O 0.3359(3) 0.250000 0.4186(3) 0.0294(8) Uani 1 2 d S T P . .
O20 O 0.5425(3) 0.250000 0.4411(3) 0.0284(8) Uani 1 2 d S T P . .
C21 C 0.4716(4) 0.250000 1.1578(3) 0.0113(8) Uani 1 2 d S T P . .
O22 O 0.5706(3) 0.250000 1.2302(3) 0.0231(7) Uani 1 2 d S T P . .
H22 H 0.549(5) 0.250000 1.298(5) 0.035 Uiso 1 2 d S U P . .
O23 O 0.3663(3) 0.250000 1.1839(2) 0.0202(7) Uani 1 2 d S T P . .
O24 O -0.0437(3) 0.250000 0.2479(3) 0.0205(7) Uani 1 2 d S T P . .
H24 H -0.065(4) 0.146(6) 0.210(3) 0.031 Uiso 1 1 d . U . . .
O25 O 0.1142(4) 0.2031(6) 0.0819(3) 0.0184(13) Uani 0.5 1 d D . P . .
H25A H 0.122(7) 0.101(12) 0.043(7) 0.028 Uiso 0.5 1 d . U P . .
H25B H 0.043(3) 0.250000 0.039(4) 0.028 Uiso 1 2 d DS U P . .
O26 O 0.1004(2) 0.4631(4) 0.4108(2) 0.0232(5) Uani 1 1 d . . . . .
H26A H 0.044(4) 0.534(7) 0.380(4) 0.035 Uiso 1 1 d . U . . .
H26B H 0.140(4) 0.531(7) 0.459(4) 0.035 Uiso 1 1 d . U . . .
O31 O 0.1966(4) 0.750000 0.5604(3) 0.0287(8) Uani 1 2 d S T P . .
H31A H 0.156(6) 0.750000 0.626(6) 0.043 Uiso 1 2 d S U P . .
H31B H 0.262(6) 0.750000 0.581(6) 0.043 Uiso 1 2 d S U P . .
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'
Y Y -2.7962 3.5667 '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
O19 Y1 O16 96.86(7) . 3_656 ?
O19 Y1 O16 96.86(7) . 2_656 ?
O16 Y1 O16 142.43(14) 3_656 2_656 ?
O19 Y1 O26 78.62(9) . 4_565 ?
O16 Y1 O26 71.43(9) 3_656 4_565 ?
O16 Y1 O26 145.80(9) 2_656 4_565 ?
O19 Y1 O26 78.62(9) . . ?
O16 Y1 O26 145.80(9) 3_656 . ?
O16 Y1 O26 71.42(9) 2_656 . ?
O26 Y1 O26 74.46(12) 4_565 . ?
O19 Y1 O25 149.37(13) . 4_565 ?
O16 Y1 O25 82.87(12) 3_656 4_565 ?
O16 Y1 O25 67.94(12) 2_656 4_565 ?
O26 Y1 O25 129.02(12) 4_565 4_565 ?
O26 Y1 O25 117.96(12) . 4_565 ?
O19 Y1 O25 149.37(13) . . ?
O16 Y1 O25 67.94(12) 3_656 . ?
O16 Y1 O25 82.87(12) 2_656 . ?
O26 Y1 O25 117.96(12) 4_565 . ?
O26 Y1 O25 129.02(12) . . ?
O25 Y1 O25 15.26(19) 4_565 . ?
O19 Y1 O23 75.72(11) . 1_554 ?
O16 Y1 O23 74.91(6) 3_656 1_554 ?
O16 Y1 O23 74.91(6) 2_656 1_554 ?
O26 Y1 O23 134.34(7) 4_565 1_554 ?
O26 Y1 O23 134.34(7) . 1_554 ?
O25 Y1 O23 74.66(13) 4_565 1_554 ?
O25 Y1 O23 74.66(13) . 1_554 ?
O19 Y1 O24 140.17(11) . . ?
O16 Y1 O24 95.73(6) 3_656 . ?
O16 Y1 O24 95.73(6) 2_656 . ?
O26 Y1 O24 69.97(9) 4_565 . ?
O26 Y1 O24 69.97(9) . . ?
O25 Y1 O24 69.77(13) 4_565 . ?
O25 Y1 O24 69.77(13) . . ?
O23 Y1 O24 144.10(11) 1_554 . ?
C3 C2 C7 121.3(4) . . ?
C3 C2 S12 117.3(3) . . ?
C7 C2 S12 121.4(3) . . ?
C2 C3 C4 120.3(4) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C5 C4 C3 120.6(4) . . ?
C5 C4 C18 122.7(4) . . ?
C3 C4 C18 116.7(4) . . ?
C4 C5 C6 120.4(4) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C7 C6 C5 118.9(4) . . ?
C7 C6 C11 117.3(3) . . ?
C5 C6 C11 123.8(4) . . ?
C8 C7 C2 122.4(4) . . ?
C8 C7 C6 119.1(4) . . ?
C2 C7 C6 118.5(3) . . ?
C9 C8 C7 121.8(4) . . ?
C9 C8 H8 119.1 . . ?
C7 C8 H8 119.1 . . ?
C8 C9 C10 120.2(3) . . ?
C8 C9 C21 116.7(4) . . ?
C10 C9 C21 123.0(3) . . ?
C11 C10 C9 119.4(4) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C10 C11 C6 122.2(4) . . ?
C10 C11 S15 116.9(3) . . ?
C6 C11 S15 120.9(3) . . ?
O13 S12 O13 111.85(19) 4_565 . ?
O13 S12 O14 112.99(11) 4_565 . ?
O13 S12 O14 112.99(11) . . ?
O13 S12 C2 106.34(12) 4_565 . ?
O13 S12 C2 106.34(12) . . ?
O14 S12 C2 105.65(18) . . ?
O17 S15 O16 113.81(14) . . ?
O17 S15 O16 113.81(14) . 4_565 ?
O16 S15 O16 109.3(2) . 4_565 ?
O17 S15 C11 107.92(18) . . ?
O16 S15 C11 105.69(12) . . ?
O16 S15 C11 105.69(12) 4_565 . ?
S15 O16 Y1 162.47(19) . 3_656 ?
O19 C18 O20 124.4(4) . . ?
O19 C18 C4 116.5(4) . . ?
O20 C18 C4 119.1(4) . . ?
C18 O19 Y1 166.7(3) . . ?
O23 C21 O22 124.3(4) . . ?
O23 C21 C9 120.6(4) . . ?
O22 C21 C9 115.1(3) . . ?
C21 O22 H22 109(4) . . ?
C21 O23 Y1 167.1(3) . 1_556 ?
Y1 O24 H24 107(3) . . ?
Y1 O24 H24 107(3) . 4_565 ?
H24 O24 H24 111(5) . 4_565 ?
O25 O25 Y1 82.37(10) 4_565 . ?
O25 O25 H25A 145(5) 4_565 . ?
Y1 O25 H25A 127(5) . . ?
O25 O25 H25B 70.1(5) 4_565 . ?
Y1 O25 H25B 130(3) . . ?
H25A O25 H25B 96(5) . . ?
Y1 O26 H26A 111(3) . . ?
Y1 O26 H26B 127(3) . . ?
H26A O26 H26B 107(4) . . ?
H31A O31 H31B 105(6) . . ?
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
Y1 O19 2.236(3) . ?
Y1 O16 2.312(2) 3_656 ?
Y1 O16 2.312(2) 2_656 ?
Y1 O26 2.375(2) 4_565 ?
Y1 O26 2.375(2) . ?
Y1 O25 2.383(4) 4_565 ?
Y1 O25 2.383(4) . ?
Y1 O23 2.384(3) 1_554 ?
Y1 O24 2.439(3) . ?
C2 C3 1.366(5) . ?
C2 C7 1.426(6) . ?
C2 S12 1.773(4) . ?
C3 C4 1.407(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.379(6) . ?
C4 C18 1.506(6) . ?
C5 C6 1.430(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.427(5) . ?
C6 C11 1.435(5) . ?
C7 C8 1.415(5) . ?
C8 C9 1.366(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.411(5) . ?
C9 C21 1.502(5) . ?
C10 C11 1.373(5) . ?
C10 H10 0.9500 . ?
C11 S15 1.776(4) . ?
S12 O13 1.452(2) 4_565 ?
S12 O13 1.452(2) . ?
S12 O14 1.460(3) . ?
S15 O17 1.421(3) . ?
S15 O16 1.451(2) . ?
S15 O16 1.451(2) 4_565 ?
C18 O19 1.254(5) . ?
C18 O20 1.266(5) . ?
C21 O23 1.214(5) . ?
C21 O22 1.304(5) . ?
O22 H22 0.86(6) . ?
O24 H24 0.85(4) . ?
O24 H24 0.85(4) 4_565 ?
O25 O25 0.633(8) 4_565 ?
O25 H25A 0.84(8) . ?
O25 H25B 0.93(2) . ?
O26 H26A 0.83(4) . ?
O26 H26B 0.82(4) . ?
O31 H31A 0.93(7) . ?
O31 H31B 0.73(7) . ?
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
_geom_hbond_publ_flag
O22 H22 O20 0.86(6) 1.71(6) 2.552(4) 167(6) 1_556 yes
O24 H24 O13 0.85(4) 1.83(4) 2.675(3) 171(4) 2_546 yes
O25 H25A O13 0.84(8) 2.17(8) 2.777(5) 129(7) 4_564 yes
O25 H25A O17 0.84(8) 2.37(8) 3.089(4) 144(7) 3_656 yes
O25 H25B O17 0.93(2) 2.10(2) 2.990(5) 159.6(12) 1_454 yes
O26 H26A O14 0.83(4) 2.00(5) 2.824(3) 168(4) 3_566 yes
O26 H26B O31 0.82(4) 1.96(5) 2.757(3) 163(4) . yes
O31 H31A O24 0.93(7) 2.03(7) 2.951(5) 171(6) 3_566 yes
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
C7 C2 C3 C4 0.000(1) . . . . ?
S12 C2 C3 C4 180.000(1) . . . . ?
C2 C3 C4 C5 0.000(1) . . . . ?
C2 C3 C4 C18 180.000(1) . . . . ?
C3 C4 C5 C6 0.000(1) . . . . ?
C18 C4 C5 C6 180.000(1) . . . . ?
C4 C5 C6 C7 0.000(1) . . . . ?
C4 C5 C6 C11 180.000(1) . . . . ?
C3 C2 C7 C8 180.000(1) . . . . ?
S12 C2 C7 C8 0.000(1) . . . . ?
C3 C2 C7 C6 0.000(1) . . . . ?
S12 C2 C7 C6 180.000(1) . . . . ?
C5 C6 C7 C8 180.000(1) . . . . ?
C11 C6 C7 C8 0.000(2) . . . . ?
C5 C6 C7 C2 0.000(1) . . . . ?
C11 C6 C7 C2 180.000(1) . . . . ?
C2 C7 C8 C9 180.000(1) . . . . ?
C6 C7 C8 C9 0.000(2) . . . . ?
C7 C8 C9 C10 0.000(2) . . . . ?
C7 C8 C9 C21 180.000(1) . . . . ?
C8 C9 C10 C11 0.000(2) . . . . ?
C21 C9 C10 C11 180.000(1) . . . . ?
C9 C10 C11 C6 0.000(2) . . . . ?
C9 C10 C11 S15 180.000(1) . . . . ?
C7 C6 C11 C10 0.000(2) . . . . ?
C5 C6 C11 C10 180.000(1) . . . . ?
C7 C6 C11 S15 180.000(1) . . . . ?
C5 C6 C11 S15 0.000(1) . . . . ?
C3 C2 S12 O13 120.32(11) . . . 4_565 ?
C7 C2 S12 O13 -59.68(11) . . . 4_565 ?
C3 C2 S12 O13 -120.32(11) . . . . ?
C7 C2 S12 O13 59.68(11) . . . . ?
C3 C2 S12 O14 0.000(1) . . . . ?
C7 C2 S12 O14 180.000(1) . . . . ?
C10 C11 S15 O17 0.000(1) . . . . ?
C6 C11 S15 O17 180.000(1) . . . . ?
C10 C11 S15 O16 122.10(14) . . . . ?
C6 C11 S15 O16 -57.90(14) . . . . ?
C10 C11 S15 O16 -122.10(14) . . . 4_565 ?
C6 C11 S15 O16 57.90(14) . . . 4_565 ?
O17 S15 O16 Y1 37.5(6) . . . 3_656 ?
O16 S15 O16 Y1 165.9(4) 4_565 . . 3_656 ?
C11 S15 O16 Y1 -80.8(5) . . . 3_656 ?
C5 C4 C18 O19 180.000(1) . . . . ?
C3 C4 C18 O19 0.000(1) . . . . ?
C5 C4 C18 O20 0.000(1) . . . . ?
C3 C4 C18 O20 180.000(1) . . . . ?
O20 C18 O19 Y1 0.000(2) . . . . ?
C4 C18 O19 Y1 180.000(2) . . . . ?
C8 C9 C21 O23 0.000(2) . . . . ?
C10 C9 C21 O23 180.000(2) . . . . ?
C8 C9 C21 O22 180.000(2) . . . . ?
C10 C9 C21 O22 0.000(2) . . . . ?
O22 C21 O23 Y1 0.000(5) . . . 1_556 ?
C9 C21 O23 Y1 180.000(4) . . . 1_556 ?
