#------------------------------------------------------------------------------
#$Date: 2023-10-06 03:30:40 +0300 (Fri, 06 Oct 2023) $
#$Revision: 286767 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/26/7062644.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_7062644
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         'C21 H15 O9 Y, H2 O'
_chemical_formula_sum            'C21 H17 O10 Y'
_chemical_formula_weight         518.26
_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
_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                92.421(2)
_cell_angle_beta                 97.081(2)
_cell_angle_gamma                101.336(2)
_cell_formula_units_Z            2
_cell_length_a                   5.29940(10)
_cell_length_b                   12.1464(2)
_cell_length_c                   17.0480(3)
_cell_measurement_reflns_used    11330
_cell_measurement_temperature    123.01(10)
_cell_measurement_theta_max      76.5600
_cell_measurement_theta_min      3.7080
_cell_volume                     1065.25(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      123.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     33.00 104.00   0.50    0.05    --   47.64  57.00 150.00  142
  2  ω     95.00 178.00   0.50    0.05    --  107.11  45.00   0.00  166
  3  ω     94.00 178.00   0.50    0.05    --  107.11  15.00 -30.00  168
  4  ω     25.00 120.00   0.50    0.05    --   47.64  77.00-120.00  190
  5  ω    -60.00  28.00   0.50    0.05    --  -47.64  19.00 -30.00  176
  6  ω    -68.00 -11.00   0.50    0.05    --  -86.25  30.00  60.00  114
  7  ω    -78.00 -14.00   0.50    0.05    --  -86.25  45.00-180.00  128
  8  ω     41.00 102.00   0.50    0.05    --   47.64-137.00 -58.00  122
  9  ω     35.00 112.00   0.50    0.05    --  107.11-125.00-150.00  154
 10  ω     41.00 121.00   0.50    0.05    --  107.11-137.00 -58.00  160
 11  ω     35.00 109.00   0.50    0.05    --  107.11-113.00 -25.99  148
 12  ω     35.00 106.00   0.50    0.05    --  107.11 -98.00  28.62  142
 13  ω     39.00 117.00   0.50    0.05    --  107.11-133.00 118.00  156
 14  ω     35.00 106.00   0.50    0.05    --  107.11 -94.00 150.00  142
 15  ω     39.00 100.00   0.50    0.05    --   47.64-133.00 118.00  122
 16  ω     35.00 106.00   0.50    0.05    --  107.11 -94.00  30.00  142
 17  ω     35.00 106.00   0.50    0.05    --  107.11 -94.00 -90.00  142
 18  ω     35.00 106.00   0.50    0.05    --  107.11 -94.00-180.00  142
 19  ω     32.00  66.00   0.50    0.05    --  107.11 -30.00  60.00   68
 20  ω     36.00  76.00   0.50    0.05    --  107.11 -45.00  90.00   80
 21  ω     36.00  76.00   0.50    0.05    --  107.11 -45.00 150.00   80
 22  ω    -24.00  63.00   0.50    0.05    --   47.64 -57.00 120.00  174
 23  ω     32.00  66.00   0.50    0.05    --  107.11 -30.00  30.00   68
 24  ω     32.00  66.00   0.50    0.05    --  107.11 -30.00 150.00   68
 25  ω     32.00  66.00   0.50    0.05    --  107.11 -30.00   0.00   68
 26  ω    -25.00  61.00   0.50    0.05    --   47.64 -38.00-120.00  172
 27  ω     32.00  66.00   0.50    0.05    --  107.11 -30.00-150.00   68
 28  ω     36.00  76.00   0.50    0.05    --  107.11 -45.00 -90.00   80
 29  ω     87.00 178.00   0.50    0.05    --  107.11 137.00   4.00  182
 30  ω     95.00 178.00   0.50    0.05    --  107.11 125.00-150.00  166
 31  ω     90.00 178.00   0.50    0.05    --  107.11 133.00-172.00  176
 32  ω    -92.00 -17.00   0.50    0.05    --  -86.25 133.00-172.00  150
 33  ω    -91.00 -17.00   0.50    0.05    --  -47.64 133.00-172.00  148
 34  ω    -95.00 -19.00   0.50    0.05    --  -47.64 137.00   4.00  152
 35  ω    -95.00 -19.00   0.50    0.05    --  -86.25 137.00   4.00  152
 36  ω   -120.00 -73.00   0.50    0.05    --  -47.64-125.00-120.00   94
 37  ω   -120.00 -66.00   0.50    0.05    --  -47.64-137.00 -58.00  108
 38  ω   -159.00 -66.00   0.50    0.05    --  -86.25-137.00 -58.00  186
 39  ω   -120.00 -68.00   0.50    0.05    --  -47.64-133.00 118.00  104
 40  ω   -159.00 -68.00   0.50    0.05    --  -86.25-133.00 118.00  182
;
_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      -0.0843759000
_diffrn_orient_matrix_UB_12      -0.0654360000
_diffrn_orient_matrix_UB_13      -0.0814415000
_diffrn_orient_matrix_UB_21      -0.0848377000
_diffrn_orient_matrix_UB_22      -0.1090874000
_diffrn_orient_matrix_UB_23      0.0411961000
_diffrn_orient_matrix_UB_31      -0.2742333000
_diffrn_orient_matrix_UB_32      0.0250932000
_diffrn_orient_matrix_UB_33      -0.0010629000
_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  0.0573
_diffrn_reflns_av_unetI/netI     0.0411
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20531
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.160
_diffrn_reflns_theta_min         3.720
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.363
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63700
_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 colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_description       plate
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.106
_refine_diff_density_min         -1.349
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         4365
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0386
_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)+(0.0761P)²+0.1001P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1063
_refine_ls_wR_factor_ref         0.1076
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4115
_reflns_number_total             4365
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3nj02735j2.cif
_cod_data_source_block           jo289_a2
_cod_depositor_comments
'Adding full bibliography for 7062632--7062650.cif.'
_cod_database_code               7062644
_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   0.958
_shelx_estimated_absorpt_t_min   0.354
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1.a Free rotating group:
 O10(H10A,H10B)
1.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C14(H14), C21(H21), C20(H20), C10(H10), C17(H17), C13(H13), C3(H3A),
  C18(H18), C7(H7), C6(H6A), C4(H4)
1.c Idealised tetrahedral OH refined as rotating group:
 O6(H6), O3(H3), O9(H9)
;
_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 1.558
_oxdiff_exptl_absorpt_empirical_full_min 0.635
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 0.07173(3) 0.37684(2) 0.43314(2) 0.01338(11) Uani 1 1 d . . . . .
O5 O -0.2777(3) 0.27021(15) 0.46748(11) 0.0181(4) Uani 1 1 d . . . . .
O8 O 0.8372(3) 0.52626(14) 0.44148(10) 0.0149(3) Uani 1 1 d . . . . .
O4 O -0.6730(3) 0.27243(14) 0.49745(11) 0.0177(4) Uani 1 1 d . . . . .
O2 O -0.1544(4) 0.37873(15) 0.30906(11) 0.0226(4) Uani 1 1 d . . . . .
O7 O 0.4158(3) 0.49145(14) 0.39527(11) 0.0167(4) Uani 1 1 d . . . . .
O1 O 0.0788(3) 0.24927(15) 0.32197(11) 0.0198(4) Uani 1 1 d . . . . .
O6 O -0.3974(4) -0.11009(15) 0.71259(11) 0.0217(4) Uani 1 1 d . . . . .
H6 H -0.285962 -0.146960 0.701970 0.033 Uiso 1 1 calc R U . . .
O3 O -0.4848(4) 0.13598(19) -0.03457(12) 0.0327(5) Uani 1 1 d . . . . .
H3 H -0.580859 0.177097 -0.055482 0.049 Uiso 1 1 calc R U . . .
O9 O 0.8487(4) 0.79202(18) 0.12824(13) 0.0316(5) Uani 1 1 d . . . . .
H9 H 0.981730 0.843052 0.140415 0.047 Uiso 1 1 calc R U . . .
O10 O 0.2417(4) 0.96264(18) 0.14219(14) 0.0341(5) Uani 1 1 d G . . . .
H10A H 0.349135 0.958256 0.109642 0.051 Uiso 1 1 d G U . . .
H10B H 0.322453 1.013548 0.177151 0.051 Uiso 1 1 d G U . . .
C9 C -0.4402(5) 0.1459(2) 0.56097(15) 0.0164(5) Uani 1 1 d . . . . .
C15 C 0.6450(5) 0.53480(19) 0.38875(15) 0.0152(5) Uani 1 1 d . . . . .
C11 C -0.2379(5) -0.0065(2) 0.60455(15) 0.0173(5) Uani 1 1 d . . . . .
H11 H -0.112663 -0.051689 0.599569 0.021 Uiso 1 1 calc R U . . .
C14 C -0.6069(4) 0.1242(2) 0.61839(15) 0.0180(5) Uani 1 1 d . . . . .
H14 H -0.734151 0.168571 0.622679 0.022 Uiso 1 1 calc R U . . .
C21 C 0.9464(5) 0.6668(2) 0.31822(15) 0.0181(5) Uani 1 1 d . . . . .
H21 H 1.079839 0.667159 0.360969 0.022 Uiso 1 1 calc R U . . .
C8 C -0.4646(5) 0.2354(2) 0.50543(15) 0.0159(5) Uani 1 1 d . . . . .
C20 C 0.9976(5) 0.7328(2) 0.25520(15) 0.0191(5) Uani 1 1 d . . . . .
H20 H 1.163820 0.779658 0.255362 0.023 Uiso 1 1 calc R U . . .
C12 C -0.4055(5) -0.0274(2) 0.66107(15) 0.0171(5) Uani 1 1 d . . . . .
C10 C -0.2536(4) 0.0803(2) 0.55556(15) 0.0167(5) Uani 1 1 d . . . . .
H10 H -0.135904 0.095565 0.517742 0.020 Uiso 1 1 calc R U . . .
C1 C -0.0796(5) 0.2964(2) 0.27877(16) 0.0186(5) Uani 1 1 d . . . . .
C17 C 0.5088(5) 0.5975(2) 0.25534(16) 0.0198(5) Uani 1 1 d . . . . .
H17 H 0.341008 0.552241 0.255685 0.024 Uiso 1 1 calc R U . . .
C16 C 0.7014(5) 0.60012(19) 0.31927(15) 0.0151(5) Uani 1 1 d . . . . .
C2 C -0.1776(5) 0.2567(2) 0.19549(16) 0.0196(5) Uani 1 1 d . . . . .
C13 C -0.5898(5) 0.0395(2) 0.66897(17) 0.0200(5) Uani 1 1 d . . . . .
H13 H -0.701308 0.026661 0.708645 0.024 Uiso 1 1 calc R U . . .
C3 C -0.3682(6) 0.3041(2) 0.15425(17) 0.0262(6) Uani 1 1 d . . . . .
H3A H -0.427481 0.363687 0.179388 0.031 Uiso 1 1 calc R U . . .
C19 C 0.8048(5) 0.7296(2) 0.19235(17) 0.0222(5) Uani 1 1 d . . . . .
C18 C 0.5610(5) 0.6607(2) 0.19120(17) 0.0241(5) Uani 1 1 d . . . . .
H18 H 0.431368 0.657093 0.146855 0.029 Uiso 1 1 calc R U . . .
C7 C -0.0908(5) 0.1702(2) 0.15718(17) 0.0253(6) Uani 1 1 d . . . . .
H7 H 0.040248 0.137301 0.184434 0.030 Uiso 1 1 calc R U . . .
C5 C -0.3845(5) 0.1789(2) 0.04027(16) 0.0242(5) Uani 1 1 d . . . . .
C6 C -0.1925(6) 0.1319(2) 0.08044(18) 0.0288(6) Uani 1 1 d . . . . .
H6A H -0.131017 0.073205 0.054997 0.035 Uiso 1 1 calc R U . . .
C4 C -0.4732(6) 0.2660(2) 0.07721(17) 0.0274(6) Uani 1 1 d . . . . .
H4 H -0.604099 0.298695 0.049776 0.033 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
O5 Y1 O8 90.83(6) . 2_666 ?
O5 Y1 O8 84.97(6) . 1_455 ?
O5 Y1 O4 91.08(6) . 1_655 ?
O5 Y1 O2 88.40(7) . . ?
O5 Y1 O7 177.10(5) . . ?
O5 Y1 O1 92.46(6) . . ?
O8 Y1 O8 68.06(7) 2_666 1_455 ?
O8 Y1 O1 162.59(6) 2_666 . ?
O8 Y1 O1 129.27(6) 1_455 . ?
O4 Y1 O8 79.64(6) 1_655 2_666 ?
O4 Y1 O8 147.36(6) 1_655 1_455 ?
O4 Y1 O2 138.37(6) 1_655 . ?
O4 Y1 O1 83.21(6) 1_655 . ?
O2 Y1 O8 74.02(6) . 1_455 ?
O2 Y1 O8 141.99(6) . 2_666 ?
O2 Y1 O1 55.25(6) . . ?
O7 Y1 O8 89.47(6) . 2_666 ?
O7 Y1 O8 92.47(6) . 1_455 ?
O7 Y1 O4 91.81(6) . 1_655 ?
O7 Y1 O2 89.59(7) . . ?
O7 Y1 O1 88.11(6) . . ?
C8 O5 Y1 160.55(17) . . ?
Y1 O8 Y1 111.94(7) 2_666 1_655 ?
C15 O8 Y1 122.31(14) . 1_655 ?
C15 O8 Y1 124.19(14) . 2_666 ?
C8 O4 Y1 149.83(16) . 1_455 ?
C1 O2 Y1 95.83(16) . . ?
C15 O7 Y1 160.68(16) . . ?
C1 O1 Y1 90.43(15) . . ?
C12 O6 H6 109.5 . . ?
C5 O3 H3 109.5 . . ?
C19 O9 H9 109.5 . . ?
H10A O10 H10B 104.5 . . ?
C14 C9 C8 120.7(2) . . ?
C10 C9 C14 118.8(2) . . ?
C10 C9 C8 120.5(2) . . ?
O8 C15 C16 118.4(2) . . ?
O7 C15 O8 122.2(2) . . ?
O7 C15 C16 119.3(2) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C10 C11 C12 119.8(2) . . ?
C9 C14 H14 119.4 . . ?
C13 C14 C9 121.1(2) . . ?
C13 C14 H14 119.4 . . ?
C20 C21 H21 119.7 . . ?
C20 C21 C16 120.6(2) . . ?
C16 C21 H21 119.7 . . ?
O5 C8 O4 122.9(2) . . ?
O5 C8 C9 118.5(2) . . ?
O4 C8 C9 118.6(2) . . ?
C21 C20 H20 120.3 . . ?
C19 C20 C21 119.4(2) . . ?
C19 C20 H20 120.3 . . ?
O6 C12 C11 123.0(2) . . ?
O6 C12 C13 116.6(2) . . ?
C11 C12 C13 120.3(2) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 C9 120.8(2) . . ?
C11 C10 H10 119.6 . . ?
O2 C1 O1 118.5(2) . . ?
O2 C1 C2 119.3(2) . . ?
O1 C1 C2 122.2(2) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C18 C17 C16 120.3(2) . . ?
C21 C16 C15 120.1(2) . . ?
C21 C16 C17 119.4(2) . . ?
C17 C16 C15 120.5(2) . . ?
C3 C2 C1 119.4(2) . . ?
C3 C2 C7 118.6(3) . . ?
C7 C2 C1 122.0(2) . . ?
C14 C13 C12 119.1(2) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
C2 C3 H3A 119.4 . . ?
C4 C3 C2 121.1(2) . . ?
C4 C3 H3A 119.4 . . ?
O9 C19 C20 121.3(2) . . ?
O9 C19 C18 117.9(2) . . ?
C20 C19 C18 120.8(2) . . ?
C17 C18 C19 119.4(3) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
C2 C7 H7 119.6 . . ?
C6 C7 C2 120.9(3) . . ?
C6 C7 H7 119.6 . . ?
O3 C5 C6 118.0(2) . . ?
O3 C5 C4 121.9(2) . . ?
C6 C5 C4 120.1(3) . . ?
C7 C6 C5 120.0(3) . . ?
C7 C6 H6A 120.0 . . ?
C5 C6 H6A 120.0 . . ?
C3 C4 C5 119.3(2) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
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 O5 2.1992(17) . ?
Y1 O8 2.3445(17) 2_666 ?
Y1 O8 2.4015(16) 1_455 ?
Y1 O4 2.2508(16) 1_655 ?
Y1 O2 2.3024(19) . ?
Y1 O7 2.2468(16) . ?
Y1 O1 2.4056(18) . ?
O5 C8 1.263(3) . ?
O8 C15 1.296(3) . ?
O4 C8 1.266(3) . ?
O2 C1 1.260(3) . ?
O7 C15 1.245(3) . ?
O1 C1 1.283(3) . ?
O6 H6 0.8400 . ?
O6 C12 1.365(3) . ?
O3 H3 0.8400 . ?
O3 C5 1.360(3) . ?
O9 H9 0.8400 . ?
O9 C19 1.374(3) . ?
O10 H10A 0.8499 . ?
O10 H10B 0.8501 . ?
C9 C14 1.397(3) . ?
C9 C8 1.486(3) . ?
C9 C10 1.395(3) . ?
C15 C16 1.482(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.387(4) . ?
C11 C10 1.381(3) . ?
C14 H14 0.9500 . ?
C14 C13 1.379(4) . ?
C21 H21 0.9500 . ?
C21 C20 1.389(3) . ?
C21 C16 1.391(3) . ?
C20 H20 0.9500 . ?
C20 C19 1.380(4) . ?
C12 C13 1.403(3) . ?
C10 H10 0.9500 . ?
C1 C2 1.477(4) . ?
C17 H17 0.9500 . ?
C17 C16 1.393(4) . ?
C17 C18 1.387(4) . ?
C2 C3 1.391(4) . ?
C2 C7 1.396(4) . ?
C13 H13 0.9500 . ?
C3 H3A 0.9500 . ?
C3 C4 1.384(4) . ?
C19 C18 1.392(4) . ?
C18 H18 0.9500 . ?
C7 H7 0.9500 . ?
C7 C6 1.377(4) . ?
C5 C6 1.386(4) . ?
C5 C4 1.396(4) . ?
C6 H6A 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
Y1 O5 C8 O4 80.3(6) . . . . ?
Y1 O5 C8 C9 -100.7(5) . . . . ?
Y1 O8 C15 O7 91.5(2) 1_655 . . . ?
Y1 O8 C15 O7 -73.1(3) 2_666 . . . ?
Y1 O8 C15 C16 105.8(2) 2_666 . . . ?
Y1 O8 C15 C16 -89.6(2) 1_655 . . . ?
Y1 O4 C8 O5 8.7(5) 1_455 . . . ?
Y1 O4 C8 C9 -170.3(2) 1_455 . . . ?
Y1 O2 C1 O1 -1.3(2) . . . . ?
Y1 O2 C1 C2 178.2(2) . . . . ?
Y1 O7 C15 O8 -22.9(7) . . . . ?
Y1 O7 C15 C16 158.1(4) . . . . ?
Y1 O1 C1 O2 1.2(2) . . . . ?
Y1 O1 C1 C2 -178.3(2) . . . . ?
O8 C15 C16 C21 -11.4(3) . . . . ?
O8 C15 C16 C17 170.1(2) . . . . ?
O2 C1 C2 C3 -5.8(4) . . . . ?
O2 C1 C2 C7 176.2(2) . . . . ?
O7 C15 C16 C21 167.6(2) . . . . ?
O7 C15 C16 C17 -10.9(3) . . . . ?
O1 C1 C2 C3 173.7(2) . . . . ?
O1 C1 C2 C7 -4.3(4) . . . . ?
O6 C12 C13 C14 -179.9(2) . . . . ?
O3 C5 C6 C7 -178.0(3) . . . . ?
O3 C5 C4 C3 178.3(3) . . . . ?
O9 C19 C18 C17 -179.2(2) . . . . ?
C9 C14 C13 C12 -1.5(4) . . . . ?
C11 C12 C13 C14 1.8(4) . . . . ?
C14 C9 C8 O5 163.7(2) . . . . ?
C14 C9 C8 O4 -17.2(4) . . . . ?
C14 C9 C10 C11 1.7(4) . . . . ?
C21 C20 C19 O9 -178.9(2) . . . . ?
C21 C20 C19 C18 -0.4(4) . . . . ?
C8 C9 C14 C13 178.5(2) . . . . ?
C8 C9 C10 C11 -177.0(2) . . . . ?
C20 C21 C16 C15 -176.7(2) . . . . ?
C20 C21 C16 C17 1.8(4) . . . . ?
C20 C19 C18 C17 2.2(4) . . . . ?
C12 C11 C10 C9 -1.4(4) . . . . ?
C10 C9 C14 C13 -0.2(4) . . . . ?
C10 C9 C8 O5 -17.6(4) . . . . ?
C10 C9 C8 O4 161.5(2) . . . . ?
C10 C11 C12 O6 -178.5(2) . . . . ?
C10 C11 C12 C13 -0.4(4) . . . . ?
C1 C2 C3 C4 -177.2(3) . . . . ?
C1 C2 C7 C6 177.5(3) . . . . ?
C16 C21 C20 C19 -1.6(4) . . . . ?
C16 C17 C18 C19 -2.0(4) . . . . ?
C2 C3 C4 C5 -0.4(4) . . . . ?
C2 C7 C6 C5 -0.3(5) . . . . ?
C3 C2 C7 C6 -0.4(4) . . . . ?
C18 C17 C16 C15 178.6(2) . . . . ?
C18 C17 C16 C21 0.1(4) . . . . ?
C7 C2 C3 C4 0.8(4) . . . . ?
C6 C5 C4 C3 -0.4(4) . . . . ?
C4 C5 C6 C7 0.7(4) . . . . ?
