#------------------------------------------------------------------------------
#$Date: 2026-02-13 00:10:29 +0100 (Fri 13 de Feb de 2026) $
#$Revision: 304323 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/00/7720088.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_7720088
loop_
_publ_author_name
'Wang, Ying'
'Gai, Yan-Li'
'Zhou, Xin'
'Wang, Hao'
'Xiong, Kecai'
_publ_section_title
;
 A stable yttrium-based metal-organic framework built on ladder building
 units for size-exclusion separation of hexane isomers.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2428
_journal_page_last               2432
_journal_paper_doi               10.1039/d5dt02828k
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         'C40 H31 F3 O12 Y2'
_chemical_formula_sum            'C40 H31 F3 O12 Y2'
_chemical_formula_weight         940.492
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_audit_creation_date             2025-06-25
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-10-09 deposited with the CCDC.	2026-01-19 downloaded from the CCDC.
;
_cell_angle_alpha                94.285(4)
_cell_angle_beta                 100.595(3)
_cell_angle_gamma                98.311(3)
_cell_formula_units_Z            2
_cell_length_a                   8.1732(7)
_cell_length_b                   14.7747(12)
_cell_length_c                   18.4363(16)
_cell_measurement_reflns_used    6485
_cell_measurement_temperature    200.0
_cell_measurement_theta_max      68.46
_cell_measurement_theta_min      26.48
_cell_volume                     2153.6(3)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200.00
_diffrn_measured_fraction_theta_full 0.9942
_diffrn_measured_fraction_theta_max 0.9871
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0651
_diffrn_reflns_av_unetI/netI     0.0634
_diffrn_reflns_Laue_measured_fraction_full 0.9942
_diffrn_reflns_Laue_measured_fraction_max 0.9871
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            26249
_diffrn_reflns_point_group_measured_fraction_full 0.9942
_diffrn_reflns_point_group_measured_fraction_max 0.9871
_diffrn_reflns_theta_full        67.6786
_diffrn_reflns_theta_max         68.62
_diffrn_reflns_theta_min         5.50
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.252
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5766
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1092 before and 0.0872 after correction.
The Ratio of minimum to maximum transmission is 0.7656.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_description       block
_exptl_crystal_F_000             946.367
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.9960
_refine_diff_density_min         -0.9099
_refine_diff_density_rms         0.1022
_refine_ls_d_res_high            0.8278
_refine_ls_d_res_low             8.0441
_refine_ls_goodness_of_fit_ref   1.0346
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    56
_refine_ls_number_parameters     536
_refine_ls_number_reflns         7854
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.0320
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0448
_refine_ls_shift/su_max          -0.0004
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0502P)²+3.2319P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1192
_refine_ls_wR_factor_ref         0.1234
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              17
_reflns_limit_k_min              -17
_reflns_limit_l_max              22
_reflns_limit_l_min              0
_reflns_number_gt                6992
_reflns_number_total             7854
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d5dt02828k2.cif
_cod_data_source_block           2189_WY_0m
_cod_database_code               7720088
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 Y1, Y2, F1, F2, O12A, O12B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
Y1 \\sim Y2 \\sim F1 \\sim F2 \\sim O12A \\sim O12B: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
4. Others
 Sof(O12B)=1-FVAR(1)
 Sof(O12A)=FVAR(1)
 Fixed Sof: F3A(0.5) F3B(0.5) H36(0.5) H40(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C8(H8a,H8b), C18(H18a,H18b), C26(H26a,H26b)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C20(H20), C21(H21), C23(H23), C24(H24),
 C28(H28), C29(H29), C31(H31), C32(H32), C36(H36), C37(H37), C38(H38), C39(H39),
  C40(H40)
5.c Idealised Me refined as rotating group:
 C15(H15a,H15b,H15c), C16(H16a,H16b,H16c), C17(H17a,H17b,H17c)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_group
Y1 Y -0.09147(3) 0.112098(19) 0.001399(17) 0.03067(11) Uani 1.000000 . U . .
Y2 Y -0.38287(4) -0.08805(2) 0.053310(18) 0.03412(11) Uani 1.000000 . U . .
F1 F -0.3659(2) 0.05395(13) 0.01084(13) 0.0391(5) Uani 1.000000 . U . .
F2 F -0.1150(2) -0.03335(13) 0.03361(13) 0.0386(5) Uani 1.000000 . U . .
F3A F -0.4846(9) 0.3712(4) -0.1338(4) 0.084(2) Uani 0.500000 . . P 1
F3B F -0.1028(9) 0.3989(5) 0.1031(4) 0.087(2) Uani 0.500000 . . P 2
O1 O 0.1363(3) 0.1741(2) 0.08867(16) 0.0473(7) Uani 1.000000 . . . .
O2 O 0.3843(4) 0.1642(2) 0.05666(17) 0.0529(7) Uani 1.000000 . . . .
O3 O 1.2196(4) 0.1624(2) 0.86383(18) 0.0593(8) Uani 1.000000 . . . .
O4 O 1.0402(5) 0.2063(2) 0.93056(17) 0.0575(8) Uani 1.000000 . . . .
O5 O 0.7757(5) 1.0552(3) 0.88321(17) 0.0642(9) Uani 1.000000 . . . .
O6 O 0.4914(5) 1.0269(3) 0.85388(18) 0.0673(10) Uani 1.000000 . . . .
O7 O 0.6570(5) 0.7887(3) 0.5860(2) 0.0742(11) Uani 1.000000 . . . .
O8 O 0.8621(4) 0.4396(2) 0.66425(17) 0.0553(8) Uani 1.000000 . . . .
O9 O 0.6208(3) 0.4720(2) 0.32565(15) 0.0495(7) Uani 1.000000 . . . .
O10 O -0.2021(4) 0.2393(2) 0.0219(2) 0.0624(9) Uani 1.000000 . . . .
O11 O -0.4438(5) 0.2224(2) -0.0588(2) 0.0647(9) Uani 1.000000 . . . .
O12A O -0.1473(7) 0.1110(6) 0.1369(3) 0.110(3) Uani 0.856(11) . U P 1
O12B O -0.206(3) 0.0269(13) 0.1654(9) 0.053(8) Uani 0.144(11) . U P 2
C1 C 0.2926(5) 0.1986(3) 0.0959(2) 0.0414(8) Uani 1.000000 . . . .
C2 C 0.3766(5) 0.2734(3) 0.1549(2) 0.0392(8) Uani 1.000000 . . . .
C3 C 0.5498(5) 0.3036(3) 0.1664(2) 0.0427(9) Uani 1.000000 . . . .
H3 H 0.6147(5) 0.2772(3) 0.1352(2) 0.0513(10) Uiso 1.000000 R . . .
C4 C 0.6283(5) 0.3715(3) 0.2226(2) 0.0454(9) Uani 1.000000 . . . .
H4 H 0.7462(5) 0.3925(3) 0.2296(2) 0.0545(11) Uiso 1.000000 R . . .
C5 C 0.5330(5) 0.4091(3) 0.2691(2) 0.0411(8) Uani 1.000000 . . . .
C6 C 0.3593(5) 0.3826(3) 0.2559(2) 0.0498(10) Uani 1.000000 . . . .
H6 H 0.2935(5) 0.4106(3) 0.2858(2) 0.0597(12) Uiso 1.000000 R . . .
C7 C 0.2830(5) 0.3153(3) 0.1990(2) 0.0467(9) Uani 1.000000 . . . .
H7 H 0.1641(5) 0.2973(3) 0.1899(2) 0.0561(11) Uiso 1.000000 R . . .
C8 C 0.5327(5) 0.4964(3) 0.3837(2) 0.0439(9) Uani 1.000000 . . . .
H8a H 0.4535(5) 0.5386(3) 0.3663(2) 0.0526(11) Uiso 1.000000 R . . .
H8b H 0.4671(5) 0.4406(3) 0.3970(2) 0.0526(11) Uiso 1.000000 R . . .
C9 C 0.6603(5) 0.5425(3) 0.44988(19) 0.0360(8) Uani 1.000000 . . . .
C10 C 0.7485(5) 0.4884(3) 0.4974(2) 0.0369(8) Uani 1.000000 . . . .
C11 C 0.8602(5) 0.5300(3) 0.5622(2) 0.0404(8) Uani 1.000000 . . . .
C12 C 0.8787(5) 0.6252(3) 0.5815(2) 0.0400(8) Uani 1.000000 . . . .
C13 C 0.7922(5) 0.6785(3) 0.5329(2) 0.0393(8) Uani 1.000000 . . . .
C14 C 0.6879(5) 0.6385(3) 0.4658(2) 0.0382(8) Uani 1.000000 . . . .
C15 C 0.7211(6) 0.3854(3) 0.4791(3) 0.0542(11) Uani 1.000000 . . . .
H15a H 0.6006(8) 0.3628(4) 0.461(2) 0.0814(16) Uiso 1.000000 GR . . .
H15b H 0.784(4) 0.3699(3) 0.4408(15) 0.0814(16) Uiso 1.000000 GR . . .
H15c H 0.761(4) 0.3565(3) 0.5238(6) 0.0814(16) Uiso 1.000000 GR . . .
C16 C 0.6033(7) 0.6980(3) 0.4121(3) 0.0568(11) Uani 1.000000 . . . .
H16a H 0.500(3) 0.712(2) 0.4270(13) 0.0852(17) Uiso 1.000000 GR . . .
H16b H 0.680(2) 0.7557(12) 0.4124(16) 0.0852(17) Uiso 1.000000 GR . . .
H16c H 0.576(4) 0.6655(11) 0.3620(5) 0.0852(17) Uiso 1.000000 GR . . .
C17 C 0.9860(6) 0.6688(4) 0.6547(2) 0.0613(12) Uani 1.000000 . . . .
H17a H 1.096(2) 0.698(2) 0.6467(4) 0.0920(19) Uiso 1.000000 GR . . .
H17b H 0.930(3) 0.716(2) 0.6761(11) 0.0920(19) Uiso 1.000000 GR . . .
H17c H 1.002(4) 0.6215(6) 0.6887(8) 0.0920(19) Uiso 1.000000 GR . . .
C18 C 0.9606(5) 0.4720(3) 0.6111(2) 0.0475(10) Uani 1.000000 . . . .
H18a H 1.0692(5) 0.5089(3) 0.6371(2) 0.0570(12) Uiso 1.000000 R . . .
H18b H 0.9848(5) 0.4192(3) 0.5807(2) 0.0570(12) Uiso 1.000000 R . . .
C19 C 0.9295(5) 0.3828(3) 0.7134(2) 0.0444(9) Uani 1.000000 . . . .
C20 C 0.8287(6) 0.3506(4) 0.7620(3) 0.0580(12) Uani 1.000000 . . . .
H20 H 0.7206(6) 0.3679(4) 0.7598(3) 0.0696(15) Uiso 1.000000 R . . .
C21 C 0.8853(6) 0.2938(3) 0.8130(3) 0.0527(11) Uani 1.000000 . . . .
H21 H 0.8167(6) 0.2728(3) 0.8467(3) 0.0633(13) Uiso 1.000000 R . . .
C22 C 1.0426(5) 0.2666(3) 0.8163(2) 0.0412(8) Uani 1.000000 . . . .
C23 C 1.1421(6) 0.2998(3) 0.7682(3) 0.0543(11) Uani 1.000000 . . . .
H23 H 1.2500(6) 0.2822(3) 0.7701(3) 0.0652(13) Uiso 1.000000 R . . .
C24 C 1.0861(6) 0.3590(4) 0.7165(3) 0.0569(12) Uani 1.000000 . . . .
H24 H 1.1560(6) 0.3824(4) 0.6841(3) 0.0682(15) Uiso 1.000000 R . . .
C25 C 1.1049(5) 0.2069(3) 0.8739(2) 0.0442(9) Uani 1.000000 . . . .
C26 C 0.8036(7) 0.7798(3) 0.5556(3) 0.0565(11) Uani 1.000000 . . . .
H26a H 0.8052(7) 0.8153(3) 0.5122(3) 0.0678(13) Uiso 1.000000 R . . .
H26b H 0.9074(7) 0.8028(3) 0.5932(3) 0.0678(13) Uiso 1.000000 R . . .
C27 C 0.6645(7) 0.8476(3) 0.6478(3) 0.0561(11) Uani 1.000000 . . . .
C28 C 0.8059(7) 0.9061(4) 0.6858(3) 0.0702(14) Uani 1.000000 . . . .
H28 H 0.9093(7) 0.9095(4) 0.6688(3) 0.0843(17) Uiso 1.000000 R . . .
C29 C 0.7958(7) 0.9604(4) 0.7495(3) 0.0688(14) Uani 1.000000 . . . .
H29 H 0.8938(7) 0.9998(4) 0.7764(3) 0.0826(17) Uiso 1.000000 R . . .
C30 C 0.6460(7) 0.9580(3) 0.7743(2) 0.0549(11) Uani 1.000000 . . . .
C31 C 0.5048(7) 0.8999(4) 0.7349(3) 0.0617(12) Uani 1.000000 . . . .
H31 H 0.4006(7) 0.8979(4) 0.7511(3) 0.0741(15) Uiso 1.000000 R . . .
C32 C 0.5136(7) 0.8444(4) 0.6722(3) 0.0641(13) Uani 1.000000 . . . .
H32 H 0.4160(7) 0.8042(4) 0.6459(3) 0.0769(15) Uiso 1.000000 R . . .
C33 C 0.6373(7) 1.0174(3) 0.8428(2) 0.0573(12) Uani 1.000000 . . . .
C34 C -0.3170(6) 0.2712(3) -0.0174(3) 0.0467(10) Uani 1.000000 . . . .
C35 C -0.2995(5) 0.3734(3) -0.0146(3) 0.0471(10) Uani 1.000000 . . . .
C36 C -0.1917(7) 0.4296(3) 0.0427(3) 0.0605(12) Uani 1.000000 . . . .
H36 H -0.1305(7) 0.4026(3) 0.0820(3) 0.0726(14) Uiso 0.500000 R . P 1
C37 C -0.1704(9) 0.5236(4) 0.0443(4) 0.0804(17) Uani 1.000000 . . . .
H37 H -0.0962(9) 0.5607(4) 0.0848(4) 0.096(2) Uiso 1.000000 R . . .
C38 C -0.2539(11) 0.5639(4) -0.0113(4) 0.093(2) Uani 1.000000 . . . .
H38 H -0.2360(11) 0.6290(4) -0.0104(4) 0.111(3) Uiso 1.000000 R . . .
C39 C -0.3643(10) 0.5110(4) -0.0688(4) 0.0836(18) Uani 1.000000 . . . .
H39 H -0.4253(10) 0.5391(4) -0.1074(4) 0.100(2) Uiso 1.000000 R . . .
C40 C -0.3864(7) 0.4162(4) -0.0701(3) 0.0620(12) Uani 1.000000 . . . .
H40 H -0.4632(7) 0.3796(4) -0.1101(3) 0.0744(15) Uiso 0.500000 R . P 2
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.01788 0.00908 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
F 0.07326 0.05351 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.27760 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
O 0.04960 0.03233 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Y -0.24970 2.03063 17.77600 10.29460 5.72629 3.26588 1.40290 12.80060 0.12560
104.35400 1.91213 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
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
F1 Y1 Y2 33.89(5) . . ?
F2 Y1 Y2 99.77(5) 2 . ?
F2 Y1 Y2 34.24(5) . . ?
F2 Y1 F1 128.84(7) 2 . ?
F2 Y1 F1 67.93(7) . . ?
O1 Y1 Y2 116.41(8) . . ?
O1 Y1 F1 131.30(10) . . ?
O1 Y1 F2 97.84(10) . . ?
O1 Y1 F2 78.70(9) . 2 ?
O4 Y1 Y2 159.94(9) 1_454 . ?
O4 Y1 F1 138.05(11) 1_454 . ?
O4 Y1 F2 75.06(10) 1_454 2 ?
O4 Y1 F2 141.73(10) 1_454 . ?
O4 Y1 O1 82.01(12) 1_454 . ?
O5 Y1 Y2 83.10(10) 1_444 . ?
O5 Y1 F1 74.99(12) 1_444 . ?
O5 Y1 F2 80.38(11) 1_444 2 ?
O5 Y1 F2 89.00(11) 1_444 . ?
O5 Y1 O1 153.47(13) 1_444 . ?
O5 Y1 O4 76.95(13) 1_444 1_454 ?
O10 Y1 Y2 107.08(9) . . ?
O10 Y1 F1 77.09(10) . . ?
O10 Y1 F2 138.29(11) . . ?
O10 Y1 F2 153.14(10) . 2 ?
O10 Y1 O1 88.34(12) . . ?
O10 Y1 O4 79.94(12) . 1_454 ?
O10 Y1 O5 103.52(14) . 1_444 ?
O12A Y1 Y2 59.67(17) . . ?
O12A Y1 F1 64.60(15) . . ?
O12A Y1 F2 70.26(18) . . ?
O12A Y1 F2 119.81(15) . 2 ?
O12A Y1 O1 66.76(16) . . ?
O12A Y1 O4 139.81(19) . 1_454 ?
O12A Y1 O5 139.00(18) . 1_444 ?
O12A Y1 O10 74.71(19) . . ?
Y2 Y2 Y1 65.799(9) 2_455 . ?
F1 Y2 Y1 34.53(5) . . ?
F1 Y2 Y1 97.22(5) 2_455 . ?
F2 Y2 Y1 33.22(5) . . ?
F2 Y2 F1 125.87(7) . 2_455 ?
F2 Y2 F1 67.55(7) . . ?
O2 Y2 Y1 88.44(9) 2 . ?
O2 Y2 F1 94.99(11) 2 . ?
O2 Y2 F1 81.91(10) 2 2_455 ?
O2 Y2 F2 78.18(10) 2 . ?
O3 Y2 Y1 107.13(9) 2_656 . ?
O3 Y2 F1 155.10(10) 2_656 2_455 ?
O3 Y2 F1 137.26(11) 2_656 . ?
O3 Y2 F2 78.92(10) 2_656 . ?
O3 Y2 O2 103.52(13) 2_656 2 ?
O6 Y2 Y1 105.01(11) 2_566 . ?
O6 Y2 F1 86.69(12) 2_566 . ?
O6 Y2 F1 78.35(10) 2_566 2_455 ?
O6 Y2 F2 122.82(12) 2_566 . ?
O6 Y2 O2 157.29(13) 2_566 2 ?
O6 Y2 O3 90.12(12) 2_566 2_656 ?
O11 Y2 Y1 167.29(9) 2_455 . ?
O11 Y2 F1 145.45(11) 2_455 . ?
O11 Y2 F1 80.71(11) 2_455 2_455 ?
O11 Y2 F2 141.24(11) 2_455 . ?
O11 Y2 O2 78.86(13) 2_455 2 ?
O11 Y2 O3 76.65(13) 2_455 2_656 ?
O11 Y2 O6 86.94(15) 2_455 2_566 ?
O12B Y2 Y1 64.6(5) . . ?
O12B Y2 F1 74.5(4) . . ?
O12B Y2 F1 119.4(5) . 2_455 ?
O12B Y2 F2 68.3(6) . . ?
O12B Y2 O2 146.4(6) . 2 ?
O12B Y2 O3 68.8(4) . 2_656 ?
O12B Y2 O6 55.6(6) . 2_566 ?
O12B Y2 O11 127.3(5) . 2_455 ?
Y2 F1 Y1 111.57(8) . . ?
Y2 F1 Y1 128.74(9) 2_455 . ?
Y2 F2 Y1 130.61(9) . 2 ?
Y2 F2 Y1 112.54(8) . . ?
C1 O1 Y1 140.4(3) . . ?
C1 O2 Y2 144.0(3) . 2 ?
C25 O3 Y2 129.0(3) . 2_656 ?
C25 O4 Y1 143.2(3) . 1_656 ?
C33 O5 Y1 144.7(3) . 1_666 ?
C33 O6 Y2 136.6(3) . 2_566 ?
C27 O7 C26 121.6(4) . . ?
C19 O8 C18 117.5(3) . . ?
C8 O9 C5 116.8(3) . . ?
C34 O10 Y1 130.4(3) . . ?
C34 O11 Y2 136.5(3) . 2_455 ?
O2 C1 O1 124.9(4) . . ?
C2 C1 O1 117.7(4) . . ?
C2 C1 O2 117.4(4) . . ?
C3 C2 C1 120.8(4) . . ?
C7 C2 C1 120.3(4) . . ?
C7 C2 C3 118.8(4) . . ?
H3 C3 C2 119.6(2) . . ?
C4 C3 C2 120.7(4) . . ?
C4 C3 H3 119.6(2) . . ?
H4 C4 C3 120.3(2) . . ?
C5 C4 C3 119.4(4) . . ?
C5 C4 H4 120.3(2) . . ?
C4 C5 O9 115.9(3) . . ?
C6 C5 O9 123.9(4) . . ?
C6 C5 C4 120.2(4) . . ?
H6 C6 C5 120.3(2) . . ?
C7 C6 C5 119.4(4) . . ?
C7 C6 H6 120.3(2) . . ?
C6 C7 C2 121.2(4) . . ?
H7 C7 C2 119.4(2) . . ?
H7 C7 C6 119.4(2) . . ?
H8a C8 O9 110.0(2) . . ?
H8b C8 O9 110.0(2) . . ?
H8b C8 H8a 108.4 . . ?
C9 C8 O9 108.5(3) . . ?
C9 C8 H8a 110.0(2) . . ?
C9 C8 H8b 110.0(2) . . ?
C10 C9 C8 119.3(4) . . ?
C14 C9 C8 120.7(3) . . ?
C14 C9 C10 120.1(3) . . ?
C11 C10 C9 119.9(4) . . ?
C15 C10 C9 119.8(4) . . ?
C15 C10 C11 120.2(4) . . ?
C12 C11 C10 120.3(3) . . ?
C18 C11 C10 119.6(4) . . ?
C18 C11 C12 120.1(4) . . ?
C13 C12 C11 119.1(3) . . ?
C17 C12 C11 120.4(4) . . ?
C17 C12 C13 120.6(4) . . ?
C14 C13 C12 121.1(4) . . ?
C26 C13 C12 119.1(4) . . ?
C26 C13 C14 119.7(4) . . ?
C13 C14 C9 119.2(3) . . ?
C16 C14 C9 120.5(4) . . ?
C16 C14 C13 120.2(4) . . ?
H15a C15 C10 109.5 . . ?
H15b C15 C10 109.5 . . ?
H15b C15 H15a 109.5 . . ?
H15c C15 C10 109.5 . . ?
H15c C15 H15a 109.5 . . ?
H15c C15 H15b 109.5 . . ?
H16a C16 C14 109.5 . . ?
H16b C16 C14 109.5 . . ?
H16b C16 H16a 109.5 . . ?
H16c C16 C14 109.5 . . ?
H16c C16 H16a 109.5 . . ?
H16c C16 H16b 109.5 . . ?
H17a C17 C12 109.5 . . ?
H17b C17 C12 109.5 . . ?
H17b C17 H17a 109.5 . . ?
H17c C17 C12 109.5 . . ?
H17c C17 H17a 109.5 . . ?
H17c C17 H17b 109.5 . . ?
C11 C18 O8 108.0(3) . . ?
H18a C18 O8 110.1(2) . . ?
H18a C18 C11 110.1(2) . . ?
H18b C18 O8 110.1(2) . . ?
H18b C18 C11 110.1(2) . . ?
H18b C18 H18a 108.4 . . ?
C20 C19 O8 115.7(3) . . ?
C24 C19 O8 123.7(4) . . ?
C24 C19 C20 120.6(4) . . ?
H20 C20 C19 120.0(2) . . ?
C21 C20 C19 119.9(4) . . ?
C21 C20 H20 120.0(3) . . ?
H21 C21 C20 119.6(3) . . ?
C22 C21 C20 120.7(4) . . ?
C22 C21 H21 119.6(2) . . ?
C23 C22 C21 118.7(4) . . ?
C25 C22 C21 120.1(4) . . ?
C25 C22 C23 121.1(4) . . ?
H23 C23 C22 119.6(2) . . ?
C24 C23 C22 120.9(4) . . ?
C24 C23 H23 119.6(2) . . ?
C23 C24 C19 119.1(4) . . ?
H24 C24 C19 120.4(2) . . ?
H24 C24 C23 120.4(2) . . ?
O4 C25 O3 124.0(4) . . ?
C22 C25 O3 118.7(4) . . ?
C22 C25 O4 117.2(4) . . ?
C13 C26 O7 106.0(4) . . ?
H26a C26 O7 110.5(3) . . ?
H26a C26 C13 110.5(2) . . ?
H26b C26 O7 110.5(2) . . ?
H26b C26 C13 110.5(3) . . ?
H26b C26 H26a 108.7 . . ?
C28 C27 O7 125.8(5) . . ?
C32 C27 O7 114.3(4) . . ?
C32 C27 C28 119.9(4) . . ?
H28 C28 C27 120.3(3) . . ?
C29 C28 C27 119.3(5) . . ?
C29 C28 H28 120.3(3) . . ?
H29 C29 C28 119.4(3) . . ?
C30 C29 C28 121.2(5) . . ?
C30 C29 H29 119.4(3) . . ?
C31 C30 C29 118.7(4) . . ?
C33 C30 C29 120.5(5) . . ?
C33 C30 C31 120.8(5) . . ?
H31 C31 C30 119.6(3) . . ?
C32 C31 C30 120.7(5) . . ?
C32 C31 H31 119.6(3) . . ?
C31 C32 C27 120.1(5) . . ?
H32 C32 C27 120.0(3) . . ?
H32 C32 C31 120.0(3) . . ?
O6 C33 O5 126.0(4) . . ?
C30 C33 O5 116.9(5) . . ?
C30 C33 O6 117.1(4) . . ?
O11 C34 O10 123.9(4) . . ?
C35 C34 O10 116.9(4) . . ?
C35 C34 O11 119.2(4) . . ?
C36 C35 C34 121.3(4) . . ?
C40 C35 C34 121.8(4) . . ?
C40 C35 C36 116.9(4) . . ?
C35 C36 F3B 124.4(5) . . ?
H36 C36 F3B 5.6(4) . . ?
H36 C36 C35 119.2(3) . . ?
C37 C36 F3B 114.0(6) . . ?
C37 C36 C35 121.6(5) . . ?
C37 C36 H36 119.2(4) . . ?
H37 C37 C36 119.7(4) . . ?
C38 C37 C36 120.6(6) . . ?
C38 C37 H37 119.7(4) . . ?
H38 C38 C37 120.0(4) . . ?
C39 C38 C37 120.0(5) . . ?
C39 C38 H38 120.0(3) . . ?
H39 C39 C38 120.3(3) . . ?
C40 C39 C38 119.4(6) . . ?
C40 C39 H39 120.3(4) . . ?
C35 C40 F3A 124.3(5) . . ?
C39 C40 F3A 113.8(5) . . ?
C39 C40 C35 121.6(5) . . ?
H40 C40 F3A 8.2(4) . . ?
H40 C40 C35 119.2(3) . . ?
H40 C40 C39 119.2(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 Y1 3.8269(6) 2 ?
Y1 Y2 3.8155(5) . ?
Y1 F1 2.3258(19) . ?
Y1 F2 2.2630(19) . ?
Y1 F2 2.3396(19) 2 ?
Y1 O1 2.254(3) . ?
Y1 O4 2.270(3) 1_454 ?
Y1 O5 2.286(3) 1_444 ?
Y1 O10 2.237(3) . ?
Y1 O12A 2.621(6) . ?
Y2 Y2 3.8883(6) 2_455 ?
Y2 F1 2.3158(19) 2_455 ?
Y2 F1 2.2880(19) . ?
Y2 F2 2.324(2) . ?
Y2 O2 2.241(3) 2 ?
Y2 O3 2.290(3) 2_656 ?
Y2 O6 2.256(3) 2_566 ?
Y2 O11 2.286(3) 2_455 ?
Y2 O12B 2.627(16) . ?
F3A C40 1.359(9) . ?
F3B C36 1.359(9) . ?
O1 C1 1.256(5) . ?
O2 C1 1.263(5) . ?
O3 C25 1.253(5) . ?
O4 C25 1.254(5) . ?
O5 C33 1.262(6) . ?
O6 C33 1.270(6) . ?
O7 C26 1.431(6) . ?
O7 C27 1.367(5) . ?
O8 C18 1.445(5) . ?
O8 C19 1.376(5) . ?
O9 C5 1.361(5) . ?
O9 C8 1.447(5) . ?
O10 C34 1.248(6) . ?
O11 C34 1.259(6) . ?
C1 C2 1.485(6) . ?
C2 C3 1.393(6) . ?
C2 C7 1.386(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.381(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.396(6) . ?
C5 C6 1.388(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.378(6) . ?
C7 H7 0.9500 . ?
C8 H8a 0.9900 . ?
C8 H8b 0.9900 . ?
C8 C9 1.498(5) . ?
C9 C10 1.401(5) . ?
C9 C14 1.403(6) . ?
C10 C11 1.402(6) . ?
C10 C15 1.509(6) . ?
C11 C12 1.404(6) . ?
C11 C18 1.506(5) . ?
C12 C13 1.398(6) . ?
C12 C17 1.509(6) . ?
C13 C14 1.401(6) . ?
C13 C26 1.509(6) . ?
C14 C16 1.513(5) . ?
C15 H15a 0.9800 . ?
C15 H15b 0.9800 . ?
C15 H15c 0.9800 . ?
C16 H16a 0.9800 . ?
C16 H16b 0.9800 . ?
C16 H16c 0.9800 . ?
C17 H17a 0.9800 . ?
C17 H17b 0.9800 . ?
C17 H17c 0.9800 . ?
C18 H18a 0.9900 . ?
C18 H18b 0.9900 . ?
C19 C20 1.389(6) . ?
C19 C24 1.368(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.369(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.394(6) . ?
C22 C23 1.380(6) . ?
C22 C25 1.496(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.401(6) . ?
C24 H24 0.9500 . ?
C26 H26a 0.9900 . ?
C26 H26b 0.9900 . ?
C27 C28 1.377(8) . ?
C27 C32 1.385(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.394(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.380(8) . ?
C30 C31 1.381(7) . ?
C30 C33 1.503(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.386(7) . ?
C32 H32 0.9500 . ?
C34 C35 1.493(5) . ?
C35 C36 1.376(7) . ?
C35 C40 1.382(7) . ?
C36 H36 0.9500 . ?
C36 C37 1.373(7) . ?
C37 H37 0.9500 . ?
C37 C38 1.349(10) . ?
C38 H38 0.9500 . ?
C38 C39 1.367(10) . ?
C39 H39 0.9500 . ?
C39 C40 1.384(8) . ?
C40 H40 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 O1 C1 O2 -27.9(4) . . . . ?
Y1 O1 C1 C2 152.2(4) . . . . ?
Y1 O4 C25 O3 -55.2(5) 1_656 . . . ?
Y1 O4 C25 C22 126.4(5) 1_656 . . . ?
Y1 O5 C33 O6 29.2(6) 1_666 . . . ?
Y1 O5 C33 C30 -152.7(5) 1_666 . . . ?
Y1 O10 C34 O11 34.6(4) . . . . ?
Y1 O10 C34 C35 -145.0(3) . . . . ?
Y2 O2 C1 O1 23.9(5) 2 . . . ?
Y2 O2 C1 C2 -156.3(5) 2 . . . ?
Y2 O3 C25 O4 -11.9(4) 2_656 . . . ?
Y2 O3 C25 C22 166.5(3) 2_656 . . . ?
Y2 O6 C33 O5 -10.8(5) 2_566 . . . ?
Y2 O6 C33 C30 171.1(5) 2_566 . . . ?
Y2 O11 C34 O10 37.7(5) 2_455 . . . ?
Y2 O11 C34 C35 -142.7(4) 2_455 . . . ?
F3A C40 C35 C34 -4.8(8) . . . . ?
F3A C40 C35 C36 173.3(6) . . . . ?
F3A C40 C39 C38 -173.1(7) . . . . ?
F3B C36 C35 C34 -5.0(7) . . . . ?
F3B C36 C35 C40 176.9(6) . . . . ?
F3B C36 C37 C38 -178.5(7) . . . . ?
O1 C1 C2 C3 179.6(4) . . . . ?
O1 C1 C2 C7 -1.3(4) . . . . ?
O2 C1 C2 C3 -0.3(4) . . . . ?
O2 C1 C2 C7 178.8(4) . . . . ?
O3 C25 C22 C21 160.1(4) . . . . ?
O3 C25 C22 C23 -23.5(5) . . . . ?
O4 C25 C22 C21 -21.4(5) . . . . ?
O4 C25 C22 C23 155.0(4) . . . . ?
O5 C33 C30 C29 -12.8(6) . . . . ?
O5 C33 C30 C31 167.0(5) . . . . ?
O6 C33 C30 C29 165.5(5) . . . . ?
O6 C33 C30 C31 -14.6(5) . . . . ?
O7 C26 C13 C12 -96.2(4) . . . . ?
O7 C26 C13 C14 80.0(4) . . . . ?
O7 C27 C28 C29 -178.0(6) . . . . ?
O7 C27 C32 C31 179.1(5) . . . . ?
O8 C18 C11 C10 -89.2(4) . . . . ?
O8 C18 C11 C12 90.8(4) . . . . ?
O8 C19 C20 C21 -179.8(4) . . . . ?
O8 C19 C24 C23 -179.2(5) . . . . ?
O9 C5 C4 C3 176.5(4) . . . . ?
O9 C5 C6 C7 -177.1(4) . . . . ?
O9 C8 C9 C10 -80.0(4) . . . . ?
O9 C8 C9 C14 102.0(3) . . . . ?
O10 C34 C35 C36 -18.1(5) . . . . ?
O10 C34 C35 C40 160.0(4) . . . . ?
O11 C34 C35 C36 162.3(4) . . . . ?
O11 C34 C35 C40 -19.6(5) . . . . ?
C1 C2 C3 C4 -178.3(4) . . . . ?
C1 C2 C7 C6 177.7(4) . . . . ?
C2 C3 C4 C5 1.0(5) . . . . ?
C2 C7 C6 C5 0.2(5) . . . . ?
C3 C4 C5 C6 -4.1(5) . . . . ?
C4 C5 C6 C7 3.5(5) . . . . ?
C8 C9 C10 C11 -175.8(3) . . . . ?
C8 C9 C10 C15 3.4(4) . . . . ?
C8 C9 C14 C13 172.1(3) . . . . ?
C8 C9 C14 C16 -6.6(4) . . . . ?
C9 C10 C11 C12 2.8(4) . . . . ?
C9 C10 C11 C18 -177.1(3) . . . . ?
C9 C14 C13 C12 4.7(4) . . . . ?
C9 C14 C13 C26 -171.4(4) . . . . ?
C10 C11 C12 C13 -4.0(4) . . . . ?
C10 C11 C12 C17 174.1(4) . . . . ?
C11 C12 C13 C14 0.2(4) . . . . ?
C11 C12 C13 C26 176.3(4) . . . . ?
C12 C13 C14 C16 -176.6(4) . . . . ?
C19 C20 C21 C22 -1.0(6) . . . . ?
C19 C24 C23 C22 -1.0(6) . . . . ?
C20 C21 C22 C23 1.6(6) . . . . ?
C20 C21 C22 C25 178.1(5) . . . . ?
C21 C22 C23 C24 -0.6(5) . . . . ?
C27 C28 C29 C30 -1.4(7) . . . . ?
C27 C32 C31 C30 -0.7(6) . . . . ?
C28 C29 C30 C31 0.5(7) . . . . ?
C28 C29 C30 C33 -179.7(5) . . . . ?
C29 C30 C31 C32 0.6(6) . . . . ?
C34 C35 C36 C37 177.6(5) . . . . ?
C34 C35 C40 C39 -177.2(5) . . . . ?
C35 C36 C37 C38 -0.8(7) . . . . ?
C35 C40 C39 C38 0.0(7) . . . . ?
C36 C37 C38 C39 1.8(8) . . . . ?
C37 C38 C39 C40 -1.4(9) . . . . ?
loop_
_restr_U_similar_atom_site_label_1
_restr_U_similar_atom_site_label_2
_restr_U_similar_weight_param
Y1 F1 0.0400
Y1 O12A 0.0800
Y2 F1 0.0400
Y2 F2 0.0400
Y2 O12B 0.0800
O12A O12B 0.0800
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.788 0.000 0.500 415.0 98.4 ?
