#------------------------------------------------------------------------------
#$Date: 2023-10-06 03:30:40 +0300 (Fri, 06 Oct 2023) $
#$Revision: 286767 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/26/7062643.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_7062643
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 H38 O22 Y2, 2(H2 O)'
_chemical_formula_sum            'C42 H42 O24 Y2'
_chemical_formula_weight         1108.57
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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
_cell_angle_beta                 105.8630(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.37330(10)
_cell_length_b                   14.88310(10)
_cell_length_c                   15.43080(10)
_cell_measurement_reflns_used    32049
_cell_measurement_temperature    122.97(10)
_cell_measurement_theta_max      76.5400
_cell_measurement_theta_min      4.2230
_cell_volume                     2291.59(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_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 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      122.97(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     28.00 120.00   0.50    0.05    --   47.64  69.00 -21.00  184
  2  ω     85.00 178.00   0.50    0.05    --  107.11  77.00  60.00  186
  3  ω     91.00 178.00   0.50    0.05    --  107.11  61.00  60.00  174
  4  ω     95.00 178.00   0.50    0.05    --  107.11  45.00  60.00  166
  5  ω     95.00 178.00   0.50    0.05    --  107.11  30.00 120.00  166
  6  ω     88.00 178.00   0.50    0.05    --  107.11  69.00 -21.00  180
  7  ω     94.00 178.00   0.50    0.05    --  107.11  15.00 -90.00  168
  8  ω    124.00 178.00   0.50    0.05    --  107.11  45.00-120.00  108
  9  ω     95.00 178.00   0.50    0.05    --  107.11  45.00 -90.00  166
 10  ω     94.00 178.00   0.50    0.05    --  107.11  15.00 -30.00  168
 11  ω     94.00 178.00   0.50    0.05    --  107.11  15.00  30.00  168
 12  ω     59.00  85.00   0.50    0.05    --  107.11 -94.00 -60.00   52
 13  ω     41.00  74.00   0.50    0.05    --  107.11 -94.00   0.00   66
 14  ω     35.00 106.00   0.50    0.05    --  107.11 -94.00 -90.00  142
 15  ω     35.00 106.00   0.50    0.05    --  107.11 -94.00-150.00  142
 16  ω     34.00  95.00   0.50    0.05    --   47.64-125.00 -30.00  122
 17  ω    -24.00  67.00   0.50    0.05    --   47.64 -69.00-153.00  182
 18  ω     32.00  66.00   0.50    0.05    --  107.11 -30.00 -30.00   68
 19  ω     36.00  70.00   0.50    0.05    --  107.11 -45.00  30.00   68
 20  ω     32.00  66.00   0.50    0.05    --  107.11 -30.00  30.00   68
 21  ω     32.00  66.00   0.50    0.05    --  107.11 -30.00   0.00   68
 22  ω     35.00 127.00   0.50    0.05    --  107.11 -69.00-153.00  184
 23  ω     32.00  66.00   0.50    0.05    --  107.11 -30.00-180.00   68
 24  ω    -27.00  60.00   0.50    0.05    --   47.64 -19.00-180.00  174
 25  ω     36.00  76.00   0.50    0.05    --  107.11 -45.00-120.00   80
 26  ω     32.00  66.00   0.50    0.05    --  107.11 -30.00 -90.00   68
 27  ω     32.00  66.00   0.50    0.05    --  107.11 -30.00 120.00   68
 28  ω     32.00  66.00   0.50    0.05    --  107.11 -30.00  90.00   68
 29  ω    -67.00  25.00   0.50    0.05    --  -47.64  69.00 -21.00  184
 30  ω   -106.00 -13.00   0.50    0.05    --  -86.25  69.00 -21.00  186
 31  ω    -68.00 -11.00   0.50    0.05    --  -86.25  30.00-180.00  114
 32  ω   -159.00 -67.00   0.50    0.05    --  -86.25 -69.00-153.00  184
 33  ω   -120.00 -28.00   0.50    0.05    --  -47.64 -69.00-153.00  184
 34  ω   -161.00 -73.00   0.50    0.05    --  -86.25 -30.00  90.00  176
 35  ω   -158.00 -73.00   0.50    0.05    --  -86.25 -45.00 150.00  170
 36  ω   -159.00 -70.00   0.50    0.05    --  -86.25 -61.00  90.00  178
 37  ω   -120.00 -73.00   0.50    0.05    --  -47.64-125.00  30.00   94
 38  ω   -120.00 -73.00   0.50    0.05    --  -47.64-125.00   0.00   94
 39  ω   -120.00 -73.00   0.50    0.05    --  -47.64-125.00-120.00   94
 40  ω   -120.00 -73.00   0.50    0.05    --  -47.64-125.00-180.00   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0790024000
_diffrn_orient_matrix_UB_12      -0.0034353000
_diffrn_orient_matrix_UB_13      -0.0712285000
_diffrn_orient_matrix_UB_21      -0.0814515000
_diffrn_orient_matrix_UB_22      0.0804191000
_diffrn_orient_matrix_UB_23      -0.0493259000
_diffrn_orient_matrix_UB_31      0.1047387000
_diffrn_orient_matrix_UB_32      0.0650531000
_diffrn_orient_matrix_UB_33      0.0571141000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_unetI/netI     0.0152
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            42965
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.897
_diffrn_reflns_theta_min         4.207
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.163
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70159
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_description       block
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.129
_refine_diff_density_max         0.449
_refine_diff_density_min         -0.606
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     315
_refine_ls_number_reflns         4773
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0255
_refine_ls_R_factor_gt           0.0253
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0402P)²+1.7667P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0700
_refine_ls_wR_factor_ref         0.0702
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4729
_reflns_number_total             4773
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3nj02735j2.cif
_cod_data_source_block           jo289_b2
_cod_depositor_comments
'Adding full bibliography for 7062632--7062650.cif.'
_cod_database_code               7062643
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'Y C H O'
_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   0.616
_shelx_estimated_absorpt_t_min   0.521
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1.a Free rotating group:
 O12(H12A,H12B)
1.b Rotating group:
 O8(H8A,H8B), O7(H7A,H7B)
1.c Aromatic/amide H refined with riding coordinates:
 C21(H21), C10(H10A), C20(H20), C14(H14), C3(H3), C6(H6), C7(H7), C17(H17),
 C11(H11A), C13(H13), C18(H18), C4(H4)
1.d Idealised tetrahedral OH refined as rotating group:
 O10(H10), O9(H9), O11(H11)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.520
_oxdiff_exptl_absorpt_empirical_full_min 0.806
loop_
_space_group_symop_operation_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_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
Y001 Y 0.46199(2) 0.85272(2) 0.41997(2) 0.01055(6) Uani 1 1 d . . . . .
O2 O 0.27968(12) 0.82139(8) 0.28896(8) 0.0142(2) Uani 1 1 d . . . . .
O3 O 0.55691(12) 0.72156(8) 0.51074(8) 0.0162(2) Uani 1 1 d . . . . .
O4 O 0.53823(13) 0.72059(8) 0.36625(8) 0.0160(2) Uani 1 1 d . . . . .
O6 O 0.63786(12) 1.00803(8) 0.60290(8) 0.0140(2) Uani 1 1 d . . . . .
O5 O 0.66268(12) 0.91463(9) 0.49541(8) 0.0159(2) Uani 1 1 d . . . . .
O1 O 0.25897(12) 0.78072(9) 0.42100(8) 0.0162(2) Uani 1 1 d . . . . .
O8 O 0.43069(13) 0.88789(9) 0.55918(8) 0.0168(3) Uani 1 1 d . . . . .
H8A H 0.441501 0.840803 0.592005 0.025 Uiso 1 1 d R U . . .
H8B H 0.492681 0.923413 0.587376 0.025 Uiso 1 1 d R U . . .
O7 O 0.55679(12) 0.89957(9) 0.30340(8) 0.0170(3) Uani 1 1 d . . . . .
H7A H 0.624899 0.932565 0.325652 0.026 Uiso 1 1 d R U . . .
H7B H 0.588253 0.854113 0.282524 0.026 Uiso 1 1 d R U . . .
O10 O 0.77209(14) 0.32823(9) 0.44831(9) 0.0207(3) Uani 1 1 d . . . . .
H10 H 0.765850 0.299752 0.493991 0.031 Uiso 1 1 calc R U . . .
O9 O -0.35145(12) 0.77594(10) 0.19058(9) 0.0206(3) Uani 1 1 d . . . . .
H9 H -0.373238 0.781166 0.134235 0.031 Uiso 1 1 calc R U . . .
O11 O 1.26974(12) 0.96132(9) 0.72307(9) 0.0215(3) Uani 1 1 d . . . . .
H11 H 1.306054 0.915408 0.708509 0.032 Uiso 1 1 calc R U . . .
O12 O 0.38005(13) 0.80551(9) 0.69593(9) 0.0192(3) Uani 1 1 d G . . . .
H12A H 0.438781 0.799298 0.746161 0.029 Uiso 1 1 d G U . . .
H12B H 0.329800 0.759667 0.692044 0.029 Uiso 1 1 d G U . . .
C1 C 0.20599(17) 0.79234(11) 0.33633(11) 0.0130(3) Uani 1 1 d . . . . .
C16 C 0.85816(17) 0.95883(11) 0.60665(11) 0.0137(3) Uani 1 1 d . . . . .
C2 C 0.06111(17) 0.77827(12) 0.29615(12) 0.0145(3) Uani 1 1 d . . . . .
C8 C 0.57313(16) 0.68010(12) 0.44230(11) 0.0134(3) Uani 1 1 d . . . . .
C9 C 0.63044(17) 0.58910(12) 0.44793(11) 0.0143(3) Uani 1 1 d . . . . .
C12 C 0.72729(18) 0.41368(12) 0.45177(12) 0.0164(3) Uani 1 1 d . . . . .
C5 C -0.21517(17) 0.77362(12) 0.22233(12) 0.0168(3) Uani 1 1 d . . . . .
C21 C 0.94288(18) 0.91905(12) 0.56122(12) 0.0168(3) Uani 1 1 d . . . . .
H21 H 0.906071 0.892007 0.504029 0.020 Uiso 1 1 calc R U . . .
C10 C 0.65676(17) 0.53834(12) 0.52716(12) 0.0158(3) Uani 1 1 d . . . . .
H10A H 0.641366 0.563809 0.579901 0.019 Uiso 1 1 calc R U . . .
C20 C 1.08068(18) 0.91885(13) 0.59927(13) 0.0182(4) Uani 1 1 d . . . . .
H20 H 1.138354 0.892131 0.568213 0.022 Uiso 1 1 calc R U . . .
C15 C 0.71079(17) 0.96045(11) 0.56523(11) 0.0132(3) Uani 1 1 d . . . . .
C14 C 0.65543(19) 0.55088(12) 0.37114(12) 0.0183(4) Uani 1 1 d . . . . .
H14 H 0.639111 0.585073 0.317232 0.022 Uiso 1 1 calc R U . . .
C3 C -0.02374(18) 0.76649(13) 0.35173(12) 0.0188(4) Uani 1 1 d . . . . .
H3 H 0.013215 0.759858 0.414898 0.023 Uiso 1 1 calc R U . . .
C6 C -0.13098(18) 0.78142(13) 0.16599(12) 0.0171(3) Uani 1 1 d . . . . .
H6 H -0.167752 0.784497 0.102521 0.021 Uiso 1 1 calc R U . . .
C7 C 0.00642(18) 0.78465(12) 0.20311(12) 0.0163(3) Uani 1 1 d . . . . .
H7 H 0.063869 0.791260 0.164995 0.020 Uiso 1 1 calc R U . . .
C17 C 0.91294(18) 0.99693(12) 0.69133(12) 0.0175(3) Uani 1 1 d . . . . .
H17 H 0.855673 1.023470 0.722804 0.021 Uiso 1 1 calc R U . . .
C11 C 0.70504(18) 0.45131(12) 0.52949(12) 0.0166(3) Uani 1 1 d . . . . .
H11A H 0.722944 0.417365 0.583612 0.020 Uiso 1 1 calc R U . . .
C19 C 1.13342(17) 0.95815(12) 0.68333(13) 0.0166(3) Uani 1 1 d . . . . .
C13 C 0.70353(19) 0.46409(13) 0.37275(12) 0.0196(4) Uani 1 1 d . . . . .
H13 H 0.720314 0.438907 0.320309 0.023 Uiso 1 1 calc R U . . .
C18 C 1.05026(18) 0.99634(13) 0.72986(13) 0.0197(4) Uani 1 1 d . . . . .
H18 H 1.087149 1.021934 0.787742 0.024 Uiso 1 1 calc R U . . .
C4 C -0.16135(18) 0.76444(14) 0.31519(12) 0.0203(4) Uani 1 1 d . . . . .
H4 H -0.218837 0.756826 0.353157 0.024 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 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -0.2670 2.0244 '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
O2 Y001 O3 115.29(4) . . ?
O4 Y001 O2 78.74(4) . . ?
O4 Y001 O3 54.10(4) . . ?
O4 Y001 O1 90.53(4) . . ?
O4 Y001 O7 74.36(4) . . ?
O6 Y001 O2 80.11(4) 3_676 . ?
O6 Y001 O3 154.19(4) 3_676 . ?
O6 Y001 O4 151.56(4) 3_676 . ?
O6 Y001 O1 92.57(4) 3_676 . ?
O6 Y001 O8 76.56(4) 3_676 . ?
O6 Y001 O7 83.21(4) 3_676 . ?
O5 Y001 O2 154.71(4) . . ?
O5 Y001 O3 82.07(4) . . ?
O5 Y001 O4 99.76(4) . . ?
O5 Y001 O6 91.39(4) . 3_676 ?
O5 Y001 O1 150.25(4) . . ?
O5 Y001 O8 77.03(4) . . ?
O5 Y001 O7 76.08(4) . . ?
O1 Y001 O2 54.66(4) . . ?
O1 Y001 O3 81.63(4) . . ?
O1 Y001 O7 133.67(4) . . ?
O8 Y001 O2 123.04(4) . . ?
O8 Y001 O3 77.65(4) . . ?
O8 Y001 O4 131.35(4) . . ?
O8 Y001 O1 75.27(4) . . ?
O8 Y001 O7 145.71(5) . . ?
O7 Y001 O2 79.28(4) . . ?
O7 Y001 O3 118.81(4) . . ?
C1 O2 Y001 92.35(10) . . ?
C8 O3 Y001 92.04(10) . . ?
C8 O4 Y001 96.23(10) . . ?
C15 O6 Y001 136.29(11) . 3_676 ?
C15 O5 Y001 138.48(11) . . ?
C1 O1 Y001 93.80(10) . . ?
Y001 O8 H8A 109.6 . . ?
Y001 O8 H8B 109.6 . . ?
H8A O8 H8B 104.3 . . ?
Y001 O7 H7A 109.5 . . ?
Y001 O7 H7B 109.5 . . ?
H7A O7 H7B 104.4 . . ?
C12 O10 H10 109.5 . . ?
C5 O9 H9 109.5 . . ?
C19 O11 H11 109.5 . . ?
H12A O12 H12B 104.5 . . ?
O2 C1 O1 118.33(15) . . ?
O2 C1 C2 120.73(15) . . ?
O1 C1 C2 120.81(15) . . ?
C21 C16 C15 120.34(15) . . ?
C17 C16 C21 119.43(16) . . ?
C17 C16 C15 120.24(15) . . ?
C3 C2 C1 119.99(16) . . ?
C7 C2 C1 120.24(16) . . ?
C7 C2 C3 119.52(16) . . ?
O3 C8 O4 117.63(16) . . ?
O3 C8 C9 122.66(15) . . ?
O4 C8 C9 119.71(15) . . ?
C10 C9 C8 121.84(16) . . ?
C10 C9 C14 118.88(16) . . ?
C14 C9 C8 119.25(15) . . ?
O10 C12 C11 123.12(16) . . ?
O10 C12 C13 116.69(16) . . ?
C13 C12 C11 120.19(17) . . ?
O9 C5 C6 122.53(16) . . ?
O9 C5 C4 117.12(16) . . ?
C4 C5 C6 120.35(16) . . ?
C16 C21 H21 119.8 . . ?
C20 C21 C16 120.32(17) . . ?
C20 C21 H21 119.8 . . ?
C9 C10 H10A 119.7 . . ?
C11 C10 C9 120.67(16) . . ?
C11 C10 H10A 119.7 . . ?
C21 C20 H20 120.3 . . ?
C21 C20 C19 119.35(17) . . ?
C19 C20 H20 120.3 . . ?
O6 C15 C16 118.52(15) . . ?
O5 C15 O6 122.78(15) . . ?
O5 C15 C16 118.69(15) . . ?
C9 C14 H14 119.6 . . ?
C13 C14 C9 120.89(17) . . ?
C13 C14 H14 119.6 . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.33(17) . . ?
C4 C3 H3 119.8 . . ?
C5 C6 H6 120.2 . . ?
C7 C6 C5 119.61(16) . . ?
C7 C6 H6 120.2 . . ?
C2 C7 H7 119.8 . . ?
C6 C7 C2 120.44(17) . . ?
C6 C7 H7 119.8 . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.47(17) . . ?
C18 C17 H17 119.8 . . ?
C12 C11 H11A 120.2 . . ?
C10 C11 C12 119.69(16) . . ?
C10 C11 H11A 120.2 . . ?
O11 C19 C20 121.51(17) . . ?
O11 C19 C18 117.59(16) . . ?
C18 C19 C20 120.90(16) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 C12 119.66(17) . . ?
C14 C13 H13 120.2 . . ?
C17 C18 C19 119.52(17) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C5 C4 H4 120.2 . . ?
C3 C4 C5 119.65(16) . . ?
C3 C4 H4 120.2 . . ?
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
Y001 O2 2.4064(12) . ?
Y001 O3 2.4471(12) . ?
Y001 O4 2.3533(12) . ?
Y001 O6 2.3007(12) 3_676 ?
Y001 O5 2.2832(12) . ?
Y001 O1 2.3669(12) . ?
Y001 O8 2.3184(12) . ?
Y001 O7 2.3781(12) . ?
O2 C1 1.269(2) . ?
O3 C8 1.273(2) . ?
O4 C8 1.280(2) . ?
O6 C15 1.285(2) . ?
O5 C15 1.257(2) . ?
O1 C1 1.283(2) . ?
O8 H8A 0.8540 . ?
O8 H8B 0.8540 . ?
O7 H7A 0.8518 . ?
O7 H7B 0.8518 . ?
O10 H10 0.8400 . ?
O10 C12 1.360(2) . ?
O9 H9 0.8400 . ?
O9 C5 1.364(2) . ?
O11 H11 0.8400 . ?
O11 C19 1.380(2) . ?
O12 H12A 0.8499 . ?
O12 H12B 0.8507 . ?
C1 C2 1.476(2) . ?
C16 C21 1.397(2) . ?
C16 C15 1.487(2) . ?
C16 C17 1.395(2) . ?
C2 C3 1.398(2) . ?
C2 C7 1.395(2) . ?
C8 C9 1.472(2) . ?
C9 C10 1.399(2) . ?
C9 C14 1.401(2) . ?
C12 C11 1.399(3) . ?
C12 C13 1.395(3) . ?
C5 C6 1.395(2) . ?
C5 C4 1.395(3) . ?
C21 H21 0.9500 . ?
C21 C20 1.389(2) . ?
C10 H10A 0.9500 . ?
C10 C11 1.386(3) . ?
C20 H20 0.9500 . ?
C20 C19 1.391(3) . ?
C14 H14 0.9500 . ?
C14 C13 1.383(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.384(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.384(2) . ?
C7 H7 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.386(3) . ?
C11 H11A 0.9500 . ?
C19 C18 1.386(3) . ?
C13 H13 0.9500 . ?
C18 H18 0.9500 . ?
C4 H4 0.9500 . ?
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
Y001 O2 C1 O1 -9.18(16) . . . . ?
Y001 O2 C1 C2 166.69(14) . . . . ?
Y001 O3 C8 O4 0.57(15) . . . . ?
Y001 O3 C8 C9 -179.82(14) . . . . ?
Y001 O4 C8 O3 -0.59(16) . . . . ?
Y001 O4 C8 C9 179.78(13) . . . . ?
Y001 O6 C15 O5 -81.0(2) 3_676 . . . ?
Y001 O6 C15 C16 99.69(18) 3_676 . . . ?
Y001 O5 C15 O6 -21.1(3) . . . . ?
Y001 O5 C15 C16 158.22(12) . . . . ?
Y001 O1 C1 O2 9.35(16) . . . . ?
Y001 O1 C1 C2 -166.52(14) . . . . ?
O2 C1 C2 C3 -165.28(16) . . . . ?
O2 C1 C2 C7 9.0(3) . . . . ?
O3 C8 C9 C10 7.4(3) . . . . ?
O3 C8 C9 C14 -174.74(16) . . . . ?
O4 C8 C9 C10 -173.03(16) . . . . ?
O4 C8 C9 C14 4.9(2) . . . . ?
O1 C1 C2 C3 10.5(3) . . . . ?
O1 C1 C2 C7 -175.26(16) . . . . ?
O10 C12 C11 C10 -178.73(17) . . . . ?
O10 C12 C13 C14 178.77(17) . . . . ?
O9 C5 C6 C7 175.64(17) . . . . ?
O9 C5 C4 C3 -176.58(18) . . . . ?
O11 C19 C18 C17 178.18(17) . . . . ?
C1 C2 C3 C4 171.94(18) . . . . ?
C1 C2 C7 C6 -172.82(16) . . . . ?
C16 C21 C20 C19 0.4(3) . . . . ?
C16 C17 C18 C19 0.5(3) . . . . ?
C2 C3 C4 C5 0.4(3) . . . . ?
C8 C9 C10 C11 177.06(16) . . . . ?
C8 C9 C14 C13 -177.07(17) . . . . ?
C9 C10 C11 C12 -0.2(3) . . . . ?
C9 C14 C13 C12 0.1(3) . . . . ?
C5 C6 C7 C2 1.3(3) . . . . ?
C21 C16 C15 O6 -170.60(16) . . . . ?
C21 C16 C15 O5 10.1(2) . . . . ?
C21 C16 C17 C18 0.7(3) . . . . ?
C21 C20 C19 O11 -178.61(16) . . . . ?
C21 C20 C19 C18 0.8(3) . . . . ?
C10 C9 C14 C13 0.9(3) . . . . ?
C20 C19 C18 C17 -1.3(3) . . . . ?
C15 C16 C21 C20 178.94(16) . . . . ?
C15 C16 C17 C18 -179.40(17) . . . . ?
C14 C9 C10 C11 -0.8(3) . . . . ?
C3 C2 C7 C6 1.5(3) . . . . ?
C6 C5 C4 C3 2.4(3) . . . . ?
C7 C2 C3 C4 -2.3(3) . . . . ?
C17 C16 C21 C20 -1.2(3) . . . . ?
C17 C16 C15 O6 9.5(2) . . . . ?
C17 C16 C15 O5 -169.84(16) . . . . ?
C11 C12 C13 C14 -1.2(3) . . . . ?
C13 C12 C11 C10 1.3(3) . . . . ?
C4 C5 C6 C7 -3.3(3) . . . . ?
