#------------------------------------------------------------------------------
#$Date: 2023-10-06 03:30:40 +0300 (Fri, 06 Oct 2023) $
#$Revision: 286767 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/26/7062640.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_7062640
loop_
_publ_author_name
'Moon, Josh'
'Guo, Zhifang'
'Beaumont, Owen A.'
'Hamilton, Sophie'
'Bousrez, Guillaume'
'Mottram, Eleanor'
'Wang, Jun'
'Somers, Anthony E.'
'Deacon, Glen B.'
'Junk, Peter C.'
_publ_section_title
;
 4-Hydroxybenzoato-rare earth(iii) complexes -- syntheses, a structural
 goldmine from coordination diversity and improved corrosion inhibition
 behaviour
;
_journal_issue                   36
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              16843
_journal_page_last               16854
_journal_paper_doi               10.1039/D3NJ02735J
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C42 H42 O24 Y2, 10(H2 O)'
_chemical_formula_sum            'C42 H62 O34 Y2'
_chemical_formula_weight         1288.73
_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_date             2023-04-03
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-06-12 deposited with the CCDC.	2023-08-01 downloaded from the CCDC.
;
_cell_angle_alpha                90.629(2)
_cell_angle_beta                 100.564(2)
_cell_angle_gamma                105.4750(10)
_cell_formula_units_Z            1
_cell_length_a                   10.7986(9)
_cell_length_b                   11.4256(9)
_cell_length_c                   11.6045(9)
_cell_measurement_reflns_used    4950
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      2.49
_cell_volume                     1353.76(19)
_computing_cell_refinement       'SAINT v6.28A (Bruker, 2002)'
_computing_data_collection       'SMART v5.625 (Bruker, 2001)'
_computing_data_reduction        'SAINT v6.28A (Bruker, 2002)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0153
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9360
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.316
_diffrn_reflns_theta_min         1.789
_exptl_absorpt_coefficient_mu    2.233
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.858918
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS v.2.03 (Bruker,200?) was used for absorption correction.
R(int) was 0.0489 before and 0.0150 after correction.
The Ratio of minimum to maximum transmission is 0.8589.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_description       block
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.952
_refine_diff_density_min         -0.908
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     375
_refine_ls_number_reflns         6426
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0351
_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)+(0.0562P)²+0.4317P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0940
_refine_ls_wR_factor_ref         0.0969
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5693
_reflns_number_total             6426
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3nj02735j2.cif
_cod_data_source_block           pcj037
_cod_depositor_comments
'Adding full bibliography for 7062632--7062650.cif.'
_cod_database_code               7062640
_shelx_shelxl_version_number     2018/3
_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_max   0.808
_shelx_estimated_absorpt_t_min   0.716
_olex2_refinement_description
;
1. Restrained distances
 H17B-O15_$1
 1.9 with sigma of 0.02
 H17A-O16_$1
 1.9 with sigma of 0.02
 Y1-H12A \\sim Y1-H12B
 with sigma of 0.02
2.a Free rotating group:
 O12(H12A,H12B), O13(H13A,H13B), O14(H14A,H14B), O15(H15A,H15B), O16(H16A,
 H16B), O17(H17A,H17B)
2.b Rotating group:
 O10(H10A,H10B), O11(H11A,H11B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3A), C4(H4), C6(H6A), C7(H7), C10(H10), C11(H11), C13(H13), C14(H14),
 C17(H17), C18(H18), C20(H20), C21(H21)
2.d Idealised tetrahedral OH refined as rotating group:
 O3(H3), O6(H6), O9(H9)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
Y1 Y 0.47682(2) 0.60775(2) 0.68224(2) 0.02665(7) Uani 1 1 d D . . . .
O1 O 0.28047(16) 0.64724(14) 0.72050(15) 0.0346(4) Uani 1 1 d . . . . .
O2 O 0.31782(18) 0.47643(16) 0.78047(17) 0.0422(4) Uani 1 1 d . . . . .
O3 O -0.26036(18) 0.39649(17) 0.87028(19) 0.0468(5) Uani 1 1 d . . . . .
H3 H -0.273388 0.329145 0.897127 0.070 Uiso 1 1 calc R U . . .
O4 O 0.33801(16) 0.48828(15) 0.52496(15) 0.0372(4) Uani 1 1 d . . . . .
O5 O 0.34406(16) 0.33708(14) 0.40619(16) 0.0357(4) Uani 1 1 d . . . . .
O6 O -0.23542(17) 0.14365(16) 0.50010(18) 0.0422(4) Uani 1 1 d . . . . .
H6 H -0.256259 0.072379 0.474866 0.063 Uiso 1 1 calc R U . . .
O7 O 0.55403(17) 0.79282(15) 0.77911(18) 0.0436(4) Uani 1 1 d . . . . .
O8 O 0.55510(17) 0.98646(16) 0.78661(18) 0.0451(4) Uani 1 1 d . . . . .
O9 O 1.16319(19) 1.03604(17) 0.8337(2) 0.0532(5) Uani 1 1 d . . . . .
H9 H 1.190978 0.975773 0.838615 0.080 Uiso 1 1 calc R U . . .
O10 O 0.43336(18) 0.74128(16) 0.52732(17) 0.0418(4) Uani 1 1 d . . . . .
H10A H 0.371294 0.770242 0.538629 0.063 Uiso 1 1 d R U . . .
H10B H 0.499203 0.803339 0.532746 0.063 Uiso 1 1 d R U . . .
O11 O 0.54543(18) 0.42369(15) 0.67795(16) 0.0388(4) Uani 1 1 d . . . . .
H11A H 0.606860 0.426502 0.736452 0.058 Uiso 1 1 d R U . . .
H11B H 0.580160 0.420826 0.618282 0.058 Uiso 1 1 d R U . . .
O12 O 0.5959(2) 0.58379(17) 0.87040(16) 0.0470(4) Uani 1 1 d G . . . .
H12A H 0.597267 0.621809 0.934202 0.070 Uiso 1 1 d DG U . . .
H12B H 0.617742 0.520022 0.891921 0.070 Uiso 1 1 d DG U . . .
C1 C 0.2451(2) 0.5473(2) 0.7691(2) 0.0303(4) Uani 1 1 d . . . . .
C2 C 0.1170(2) 0.51353(19) 0.80699(19) 0.0288(4) Uani 1 1 d . . . . .
C3 C 0.0260(2) 0.5796(2) 0.7735(2) 0.0317(5) Uani 1 1 d . . . . .
H3A H 0.049968 0.650755 0.734956 0.038 Uiso 1 1 calc R U . . .
C4 C -0.0987(2) 0.5410(2) 0.7966(2) 0.0339(5) Uani 1 1 d . . . . .
H4 H -0.158400 0.585996 0.774434 0.041 Uiso 1 1 calc R U . . .
C5 C -0.1343(2) 0.4341(2) 0.8535(2) 0.0323(5) Uani 1 1 d . . . . .
C6 C -0.0433(2) 0.3697(2) 0.8916(2) 0.0346(5) Uani 1 1 d . . . . .
H6A H -0.066265 0.300554 0.933044 0.041 Uiso 1 1 calc R U . . .
C7 C 0.0810(2) 0.4091(2) 0.8676(2) 0.0338(5) Uani 1 1 d . . . . .
H7 H 0.141526 0.365411 0.892152 0.041 Uiso 1 1 calc R U . . .
C8 C 0.2866(2) 0.38527(19) 0.47095(19) 0.0274(4) Uani 1 1 d . . . . .
C9 C 0.1501(2) 0.31812(19) 0.48022(18) 0.0269(4) Uani 1 1 d . . . . .
C10 C 0.0735(2) 0.3767(2) 0.5312(2) 0.0303(4) Uani 1 1 d . . . . .
H10 H 0.108835 0.457001 0.560974 0.036 Uiso 1 1 calc R U . . .
C11 C -0.0547(2) 0.3167(2) 0.5381(2) 0.0336(5) Uani 1 1 d . . . . .
H11 H -0.104755 0.356307 0.572725 0.040 Uiso 1 1 calc R U . . .
C12 C -0.1076(2) 0.1971(2) 0.4929(2) 0.0310(4) Uani 1 1 d . . . . .
C13 C -0.0329(2) 0.1366(2) 0.4423(2) 0.0331(5) Uani 1 1 d . . . . .
H13 H -0.068564 0.056296 0.412550 0.040 Uiso 1 1 calc R U . . .
C14 C 0.0956(2) 0.1973(2) 0.4364(2) 0.0315(5) Uani 1 1 d . . . . .
H14 H 0.145967 0.157022 0.402974 0.038 Uiso 1 1 calc R U . . .
C15 C 0.6135(2) 0.9041(2) 0.7893(2) 0.0342(5) Uani 1 1 d . . . . .
C16 C 0.7594(2) 0.9390(2) 0.8059(2) 0.0323(5) Uani 1 1 d . . . . .
C17 C 0.8268(3) 1.0517(2) 0.7739(2) 0.0387(5) Uani 1 1 d . . . . .
H17 H 0.780953 1.107298 0.746308 0.046 Uiso 1 1 calc R U . . .
C18 C 0.9610(3) 1.0821(2) 0.7826(3) 0.0427(6) Uani 1 1 d . . . . .
H18 H 1.004641 1.156644 0.758680 0.051 Uiso 1 1 calc R U . . .
C19 C 1.0304(2) 1.0013(2) 0.8271(2) 0.0379(5) Uani 1 1 d . . . . .
C20 C 0.9653(3) 0.8895(2) 0.8622(2) 0.0403(6) Uani 1 1 d . . . . .
H20 H 1.012091 0.835913 0.893667 0.048 Uiso 1 1 calc R U . . .
C21 C 0.8306(3) 0.8583(2) 0.8501(2) 0.0378(5) Uani 1 1 d . . . . .
H21 H 0.786766 0.782581 0.871672 0.045 Uiso 1 1 calc R U . . .
O13 O 0.30248(19) 0.87562(17) 0.81931(19) 0.0452(4) Uani 1 1 d G . . . .
H13A H 0.279389 0.810829 0.774776 0.068 Uiso 1 1 d G U . . .
H13B H 0.378264 0.912156 0.807397 0.068 Uiso 1 1 d G U . . .
O14 O 0.3967(2) 0.0820(2) 0.5926(2) 0.0573(5) Uani 1 1 d G . . . .
H14A H 0.373436 0.137356 0.625336 0.086 Uiso 1 1 d G U . . .
H14B H 0.460823 0.071613 0.641918 0.086 Uiso 1 1 d G U . . .
O15 O 0.3078(3) 0.2252(2) 0.7309(3) 0.0734(7) Uani 1 1 d G . . . .
H15A H 0.253536 0.174414 0.763241 0.110 Uiso 1 1 d G U . . .
H15B H 0.281777 0.289226 0.729555 0.110 Uiso 1 1 d G U . . .
O16 O 0.6502(3) 0.18224(17) 0.9490(2) 0.0601(6) Uani 1 1 d G . . . .
H16A H 0.678270 0.161228 1.016723 0.090 Uiso 1 1 d G U . . .
H16B H 0.624656 0.116524 0.905852 0.090 Uiso 1 1 d G U . . .
O17 O 0.5255(3) 0.6704(3) 0.0532(3) 0.0902(9) Uani 1 1 d G . . . .
H17A H 0.481706 0.721497 0.034181 0.135 Uiso 1 1 d DG U . . .
H17B H 0.596617 0.705643 0.099673 0.135 Uiso 1 1 d DG 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'
O O 0.0106 0.0060 '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
O1 Y1 O2 54.05(6) . . ?
O1 Y1 O10 78.67(6) . . ?
O1 Y1 O11 132.28(6) . . ?
O2 Y1 O10 126.87(6) . . ?
O4 Y1 O1 83.88(6) . . ?
O4 Y1 O2 79.23(7) . . ?
O4 Y1 O10 72.37(6) . . ?
O4 Y1 O11 74.62(6) . . ?
O4 Y1 O12 138.83(6) . . ?
O5 Y1 O1 148.59(6) 2_666 . ?
O5 Y1 O2 156.88(6) 2_666 . ?
O5 Y1 O4 96.17(6) 2_666 . ?
O5 Y1 O10 71.55(6) 2_666 . ?
O5 Y1 O11 76.94(6) 2_666 . ?
O5 Y1 O12 95.78(7) 2_666 . ?
O7 Y1 O1 77.90(6) . . ?
O7 Y1 O2 109.74(7) . . ?
O7 Y1 O4 147.77(7) . . ?
O7 Y1 O5 86.30(6) . 2_666 ?
O7 Y1 O10 78.08(7) . . ?
O7 Y1 O11 136.58(7) . . ?
O7 Y1 O12 72.26(7) . . ?
O11 Y1 O2 80.01(6) . . ?
O11 Y1 O10 130.81(6) . . ?
O12 Y1 O1 104.78(7) . . ?
O12 Y1 O2 74.54(7) . . ?
O12 Y1 O10 148.48(7) . . ?
O12 Y1 O11 70.03(6) . . ?
C1 O1 Y1 93.71(13) . . ?
C1 O2 Y1 92.79(14) . . ?
C5 O3 H3 109.5 . . ?
C8 O4 Y1 150.15(16) . . ?
C8 O5 Y1 138.82(14) . 2_666 ?
C12 O6 H6 109.5 . . ?
C15 O7 Y1 153.86(18) . . ?
C19 O9 H9 109.5 . . ?
Y1 O10 H10A 109.5 . . ?
Y1 O10 H10B 109.4 . . ?
H10A O10 H10B 104.4 . . ?
Y1 O11 H11A 109.5 . . ?
Y1 O11 H11B 109.4 . . ?
H11A O11 H11B 104.5 . . ?
Y1 O12 H12A 125.7 . . ?
Y1 O12 H12B 125.7 . . ?
H12A O12 H12B 104.5 . . ?
O1 C1 C2 119.7(2) . . ?
O2 C1 O1 119.4(2) . . ?
O2 C1 C2 120.8(2) . . ?
C3 C2 C1 120.5(2) . . ?
C7 C2 C1 120.4(2) . . ?
C7 C2 C3 118.9(2) . . ?
C2 C3 H3A 119.5 . . ?
C4 C3 C2 121.0(2) . . ?
C4 C3 H3A 119.5 . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.3(2) . . ?
C5 C4 H4 120.3 . . ?
O3 C5 C4 117.4(2) . . ?
O3 C5 C6 122.2(2) . . ?
C6 C5 C4 120.4(2) . . ?
C5 C6 H6A 120.2 . . ?
C7 C6 C5 119.7(2) . . ?
C7 C6 H6A 120.2 . . ?
C2 C7 H7 119.7 . . ?
C6 C7 C2 120.7(2) . . ?
C6 C7 H7 119.7 . . ?
O4 C8 O5 123.0(2) . . ?
O4 C8 C9 119.03(19) . . ?
O5 C8 C9 117.92(19) . . ?
C10 C9 C8 120.05(19) . . ?
C10 C9 C14 118.8(2) . . ?
C14 C9 C8 121.15(19) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 C9 120.9(2) . . ?
C11 C10 H10 119.6 . . ?
C10 C11 H11 120.3 . . ?
C12 C11 C10 119.5(2) . . ?
C12 C11 H11 120.3 . . ?
O6 C12 C11 116.7(2) . . ?
O6 C12 C13 122.6(2) . . ?
C11 C12 C13 120.6(2) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 C12 119.4(2) . . ?
C14 C13 H13 120.3 . . ?
C9 C14 H14 119.6 . . ?
C13 C14 C9 120.8(2) . . ?
C13 C14 H14 119.6 . . ?
O7 C15 O8 122.8(2) . . ?
O7 C15 C16 117.9(2) . . ?
O8 C15 C16 119.3(2) . . ?
C17 C16 C15 120.4(2) . . ?
C17 C16 C21 118.6(2) . . ?
C21 C16 C15 121.0(2) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 C16 120.8(2) . . ?
C18 C17 H17 119.6 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 119.9(2) . . ?
C19 C18 H18 120.0 . . ?
O9 C19 C18 117.5(2) . . ?
O9 C19 C20 122.4(2) . . ?
C18 C19 C20 120.2(2) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 C19 119.5(2) . . ?
C21 C20 H20 120.2 . . ?
C16 C21 H21 119.6 . . ?
C20 C21 C16 120.9(2) . . ?
C20 C21 H21 119.6 . . ?
H13A O13 H13B 104.4 . . ?
H14A O14 H14B 104.5 . . ?
H15A O15 H15B 104.4 . . ?
H16A O16 H16B 104.5 . . ?
H17A O17 H17B 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
Y1 O1 2.3975(16) . ?
Y1 O2 2.4247(17) . ?
Y1 O4 2.3004(16) . ?
Y1 O5 2.2984(16) 2_666 ?
Y1 O7 2.2568(16) . ?
Y1 O10 2.4316(17) . ?
Y1 O11 2.4118(17) . ?
Y1 O12 2.3808(19) . ?
O1 C1 1.276(3) . ?
O2 C1 1.262(3) . ?
O3 H3 0.8200 . ?
O3 C5 1.364(3) . ?
O4 C8 1.262(3) . ?
O5 C8 1.264(3) . ?
O6 H6 0.8200 . ?
O6 C12 1.371(3) . ?
O7 C15 1.256(3) . ?
O8 C15 1.262(3) . ?
O9 H9 0.8200 . ?
O9 C19 1.369(3) . ?
O10 H10A 0.8518 . ?
O10 H10B 0.8519 . ?
O11 H11A 0.8514 . ?
O11 H11B 0.8500 . ?
O12 H12A 0.8501 . ?
O12 H12B 0.8502 . ?
C1 C2 1.482(3) . ?
C2 C3 1.396(3) . ?
C2 C7 1.394(3) . ?
C3 H3A 0.9300 . ?
C3 C4 1.378(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.392(3) . ?
C5 C6 1.391(3) . ?
C6 H6A 0.9300 . ?
C6 C7 1.379(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.494(3) . ?
C9 C10 1.395(3) . ?
C9 C14 1.397(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.389(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.388(3) . ?
C12 C13 1.391(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.390(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.493(3) . ?
C16 C17 1.392(3) . ?
C16 C21 1.395(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.381(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.384(4) . ?
C19 C20 1.389(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.383(4) . ?
C21 H21 0.9300 . ?
O13 H13A 0.8503 . ?
O13 H13B 0.8506 . ?
O14 H14A 0.8502 . ?
O14 H14B 0.8493 . ?
O15 H15A 0.8518 . ?
O15 H15B 0.8497 . ?
O16 H16A 0.8498 . ?
O16 H16B 0.8495 . ?
O17 H17A 0.8508 . ?
O17 H17B 0.8497 . ?
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
O3 H3 O16 0.82 1.82 2.621(3) 163.8 1_455 yes
O6 H6 O14 0.82 2.03 2.773(3) 150.1 2_556 yes
O9 H9 O13 0.82 1.91 2.684(3) 157.8 1_655 yes
O10 H10A O6 0.85 1.96 2.767(2) 156.6 2_566 yes
O10 H10B O14 0.85 2.22 2.898(3) 136.0 2_666 yes
O11 H11A O3 0.85 2.01 2.850(3) 168.5 1_655 yes
O11 H11B O4 0.85 2.17 2.933(2) 149.3 2_666 yes
O12 H12A O17 0.85 1.85 2.647(3) 155.4 1_556 yes
O12 H12B O3 0.85 2.21 2.960(3) 146.8 1_655 yes
O13 H13A O1 0.85 1.97 2.772(2) 156.9 . yes
O13 H13B O8 0.85 1.93 2.781(3) 175.9 . yes
O14 H14A O15 0.85 1.92 2.743(4) 162.9 . yes
O14 H14B O8 0.85 2.18 2.971(3) 155.5 1_545 yes
O15 H15A O9 0.85 1.90 2.733(3) 165.0 1_445 yes
O15 H15B O2 0.85 2.13 2.890(3) 149.5 . yes
O16 H16A O13 0.85 1.94 2.764(3) 163.3 2_667 yes
O16 H16B O8 0.85 1.91 2.754(3) 169.3 1_545 yes
O17 H17A O16 0.85 2.05 2.849(4) 155.9 2_666 yes
O17 H17B O15 0.85 2.08 2.842(4) 148.3 2_666 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
Y1 O1 C1 O2 1.7(2) . . . . ?
Y1 O1 C1 C2 -175.72(18) . . . . ?
Y1 O2 C1 O1 -1.7(2) . . . . ?
Y1 O2 C1 C2 175.71(18) . . . . ?
Y1 O4 C8 O5 -80.7(4) . . . . ?
Y1 O4 C8 C9 101.3(3) . . . . ?
Y1 O5 C8 O4 -14.3(4) 2_666 . . . ?
Y1 O5 C8 C9 163.72(16) 2_666 . . . ?
Y1 O7 C15 O8 107.3(4) . . . . ?
Y1 O7 C15 C16 -72.9(5) . . . . ?
O1 C1 C2 C3 10.3(3) . . . . ?
O1 C1 C2 C7 -175.4(2) . . . . ?
O2 C1 C2 C3 -167.1(2) . . . . ?
O2 C1 C2 C7 7.1(3) . . . . ?
O3 C5 C6 C7 177.1(2) . . . . ?
O4 C8 C9 C10 10.5(3) . . . . ?
O4 C8 C9 C14 -170.7(2) . . . . ?
O5 C8 C9 C10 -167.5(2) . . . . ?
O5 C8 C9 C14 11.2(3) . . . . ?
O6 C12 C13 C14 179.0(2) . . . . ?
O7 C15 C16 C17 155.4(2) . . . . ?
O7 C15 C16 C21 -22.6(3) . . . . ?
O8 C15 C16 C17 -24.8(3) . . . . ?
O8 C15 C16 C21 157.2(2) . . . . ?
O9 C19 C20 C21 -178.0(2) . . . . ?
C1 C2 C3 C4 172.5(2) . . . . ?
C1 C2 C7 C6 -172.7(2) . . . . ?
C2 C3 C4 C5 -0.5(4) . . . . ?
C3 C2 C7 C6 1.6(3) . . . . ?
C3 C4 C5 O3 -177.3(2) . . . . ?
C3 C4 C5 C6 3.0(4) . . . . ?
C4 C5 C6 C7 -3.2(4) . . . . ?
C5 C6 C7 C2 0.9(4) . . . . ?
C7 C2 C3 C4 -1.8(3) . . . . ?
C8 C9 C10 C11 178.5(2) . . . . ?
C8 C9 C14 C13 -178.1(2) . . . . ?
C9 C10 C11 C12 -0.4(4) . . . . ?
C10 C9 C14 C13 0.7(3) . . . . ?
C10 C11 C12 O6 -178.6(2) . . . . ?
C10 C11 C12 C13 0.8(4) . . . . ?
C11 C12 C13 C14 -0.4(4) . . . . ?
C12 C13 C14 C9 -0.3(4) . . . . ?
C14 C9 C10 C11 -0.3(3) . . . . ?
C15 C16 C17 C18 -176.3(2) . . . . ?
C15 C16 C21 C20 178.2(2) . . . . ?
C16 C17 C18 C19 -2.0(4) . . . . ?
C17 C16 C21 C20 0.1(4) . . . . ?
C17 C18 C19 O9 179.9(3) . . . . ?
C17 C18 C19 C20 0.5(4) . . . . ?
C18 C19 C20 C21 1.4(4) . . . . ?
C19 C20 C21 C16 -1.7(4) . . . . ?
C21 C16 C17 C18 1.7(4) . . . . ?
