#------------------------------------------------------------------------------
#$Date: 2021-09-06 11:10:45 +0200 (Mon 06 de Sep de 2021) $
#$Revision: 268538 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/86/7128630.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_7128630
loop_
_publ_author_name
'Bonath, Martin'
'Birkelbach, Verena M.'
'Stuhl, Christoph'
'Maichle-Mössmer, Cäcilia'
'Anwander, Reiner'
_publ_section_title
;
 Rare-earth-metallocene alkylaluminates trigger distinct tetrahydrofuran
 activation.
;
_journal_issue                   64
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              7918
_journal_page_last               7921
_journal_paper_doi               10.1039/d1cc03024h
_journal_volume                  57
_journal_year                    2021
_chemical_formula_sum            'C26 H41 O2 Y'
_chemical_formula_weight         474.50
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-06-01 deposited with the CCDC.	2021-07-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.0255(7)
_cell_length_b                   16.7687(9)
_cell_length_c                   21.8639(15)
_cell_measurement_reflns_used    366
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      24.26
_cell_measurement_theta_min      2.113
_cell_volume                     5142.2(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX II DUO'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0567
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            50993
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_min         2.110
_diffrn_source                   'ImuS-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.285
_exptl_absorpt_correction_T_max  0.6670
_exptl_absorpt_correction_T_min  0.3210
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_description       column
_exptl_crystal_F_000             2016
_exptl_crystal_size_max          0.327
_exptl_crystal_size_mid          0.174
_exptl_crystal_size_min          0.098
_refine_diff_density_max         0.340
_refine_diff_density_min         -0.271
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         5260
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0341
_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)+(0.0348P)²+2.7941P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0714
_refine_ls_wR_factor_ref         0.0809
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3739
_reflns_number_total             5260
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc03024h2.cif
_cod_data_source_block           2_mo_mb159_0m
_cod_depositor_comments
'Adding full bibliography for 7128630--7128633.cif.'
_cod_database_code               7128630
_shelx_shelxl_version_number     2014/7
_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   0.522
_shelx_estimated_absorpt_t_max   0.807
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'
'-x, -y, -z'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'
'x-1/2, y, -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
C1 C 0.23704(16) 0.23849(16) 0.32237(10) 0.0348(6) Uani 1 1 d . . . . .
C2 C 0.23808(17) 0.15438(16) 0.31342(11) 0.0365(6) Uani 1 1 d . . . . .
C3 C 0.31148(18) 0.13701(15) 0.27137(11) 0.0366(6) Uani 1 1 d . . . . .
C4 C 0.35548(17) 0.20917(15) 0.25421(11) 0.0354(6) Uani 1 1 d . . . . .
C5 C 0.30874(17) 0.27208(15) 0.28501(11) 0.0347(6) Uani 1 1 d . . . . .
C6 C 0.1650(2) 0.28643(19) 0.35799(13) 0.0522(8) Uani 1 1 d . . . . .
H6A H 0.1981 0.3198 0.3881 0.078 Uiso 1 1 calc R U . . .
H6B H 0.1212 0.2502 0.3792 0.078 Uiso 1 1 calc R U . . .
H6C H 0.1289 0.3205 0.3299 0.078 Uiso 1 1 calc R U . . .
C7 C 0.1699(2) 0.09394(18) 0.33903(14) 0.0556(8) Uani 1 1 d . . . . .
H7A H 0.1340 0.0693 0.3055 0.083 Uiso 1 1 calc R U . . .
H7B H 0.1256 0.1203 0.3672 0.083 Uiso 1 1 calc R U . . .
H7C H 0.2056 0.0528 0.3611 0.083 Uiso 1 1 calc R U . . .
C8 C 0.3335(2) 0.05594(17) 0.24531(14) 0.0569(8) Uani 1 1 d . . . . .
H8A H 0.2905 0.0449 0.2110 0.085 Uiso 1 1 calc R U . . .
H8B H 0.3247 0.0153 0.2771 0.085 Uiso 1 1 calc R U . . .
H8C H 0.3996 0.0548 0.2309 0.085 Uiso 1 1 calc R U . . .
C9 C 0.4317(2) 0.2174(2) 0.20599(12) 0.0549(8) Uani 1 1 d . . . . .
H9A H 0.4885 0.1876 0.2186 0.082 Uiso 1 1 calc R U . . .
H9B H 0.4482 0.2738 0.2010 0.082 Uiso 1 1 calc R U . . .
H9C H 0.4081 0.1962 0.1671 0.082 Uiso 1 1 calc R U . . .
C10 C 0.3171(2) 0.35980(16) 0.27141(14) 0.0509(8) Uani 1 1 d . . . . .
H10A H 0.2689 0.3749 0.2411 0.076 Uiso 1 1 calc R U . . .
H10B H 0.3808 0.3712 0.2552 0.076 Uiso 1 1 calc R U . . .
H10C H 0.3069 0.3903 0.3091 0.076 Uiso 1 1 calc R U . . .
C11 C 0.58152(16) 0.23741(16) 0.38370(11) 0.0364(6) Uani 1 1 d . . . . .
C12 C 0.53128(19) 0.30718(16) 0.36877(12) 0.0405(6) Uani 1 1 d . . . . .
C13 C 0.47076(18) 0.32607(15) 0.41846(12) 0.0391(6) Uani 1 1 d . . . . .
C14 C 0.48479(17) 0.26747(16) 0.46415(11) 0.0349(6) Uani 1 1 d . . . . .
C15 C 0.55312(17) 0.21252(15) 0.44261(11) 0.0336(6) Uani 1 1 d . . . . .
C16 C 0.6584(2) 0.1988(2) 0.34537(15) 0.0671(10) Uani 1 1 d . . . . .
H16A H 0.7191 0.2264 0.3522 0.101 Uiso 1 1 calc R U . . .
H16B H 0.6411 0.2023 0.3020 0.101 Uiso 1 1 calc R U . . .
H16C H 0.6649 0.1426 0.3571 0.101 Uiso 1 1 calc R U . . .
C17 C 0.5560(2) 0.3610(2) 0.31580(15) 0.0719(11) Uani 1 1 d . . . . .
H17A H 0.5084 0.4036 0.3126 0.108 Uiso 1 1 calc R U . . .
H17B H 0.5566 0.3299 0.2779 0.108 Uiso 1 1 calc R U . . .
H17C H 0.6192 0.3845 0.3225 0.108 Uiso 1 1 calc R U . . .
C18 C 0.4136(2) 0.40128(18) 0.42706(17) 0.0718(10) Uani 1 1 d . . . . .
H18A H 0.4448 0.4352 0.4576 0.108 Uiso 1 1 calc R U . . .
H18B H 0.3493 0.3876 0.4411 0.108 Uiso 1 1 calc R U . . .
H18C H 0.4095 0.4300 0.3881 0.108 Uiso 1 1 calc R U . . .
C19 C 0.4444(2) 0.2700(2) 0.52802(12) 0.0582(8) Uani 1 1 d . . . . .
H19A H 0.4365 0.2155 0.5434 0.087 Uiso 1 1 calc R U . . .
H19B H 0.3824 0.2969 0.5274 0.087 Uiso 1 1 calc R U . . .
H19C H 0.4882 0.2993 0.5548 0.087 Uiso 1 1 calc R U . . .
C20 C 0.5927(2) 0.14161(17) 0.47621(14) 0.0509(7) Uani 1 1 d . . . . .
H20A H 0.5801 0.0930 0.4526 0.076 Uiso 1 1 calc R U . . .
H20B H 0.5622 0.1374 0.5164 0.076 Uiso 1 1 calc R U . . .
H20C H 0.6617 0.1481 0.4815 0.076 Uiso 1 1 calc R U . . .
C23 C 0.3327(2) 0.05898(17) 0.47992(14) 0.0532(8) Uani 1 1 d . . . . .
H23A H 0.3993 0.0573 0.4948 0.064 Uiso 0.571(12) 1 calc R U P A 1
H23B H 0.3255 0.0180 0.4476 0.064 Uiso 0.571(12) 1 calc R U P A 1
H23C H 0.3960 0.0581 0.4999 0.064 Uiso 0.429(12) 1 calc R U P A 2
H23D H 0.3311 0.0176 0.4476 0.064 Uiso 0.429(12) 1 calc R U P A 2
C26 C 0.2324(2) 0.17228(16) 0.48717(12) 0.0466(7) Uani 1 1 d . . . . .
H26A H 0.1909 0.2029 0.4591 0.056 Uiso 0.571(12) 1 calc R U P A 1
H26B H 0.2548 0.2080 0.5202 0.056 Uiso 0.571(12) 1 calc R U P A 1
H26C H 0.1724 0.1653 0.4639 0.056 Uiso 0.429(12) 1 calc R U P A 2
H26D H 0.2428 0.2299 0.4945 0.056 Uiso 0.429(12) 1 calc R U P A 2
O1 O 0.31270(11) 0.13758(10) 0.45431(8) 0.0386(4) Uani 1 1 d . . . . .
Y1 Y 0.40254(2) 0.18852(2) 0.37039(2) 0.02805(8) Uani 1 1 d . . . . .
C21 C 0.5230(5) 0.0170(4) 0.3431(3) 0.0411(17) Uani 0.571(12) 1 d . U P A 1
H21 H 0.5697 0.0245 0.3121 0.049 Uiso 0.571(12) 1 calc R U P A 1
C22 C 0.5202(5) -0.0553(4) 0.3683(3) 0.0527(19) Uani 0.571(12) 1 d . U P A 1
H22A H 0.4751 -0.0666 0.3996 0.063 Uiso 0.571(12) 1 calc R U P A 1
H22B H 0.5632 -0.0955 0.3551 0.063 Uiso 0.571(12) 1 calc R U P A 1
O2 O 0.4691(16) 0.0796(14) 0.3557(8) 0.036(2) Uani 0.571(12) 1 d . . P A 1
C21A C 0.4854(8) -0.0030(6) 0.3676(5) 0.057(2) Uani 0.429(12) 1 d . U P A 2
H21A H 0.4439 -0.0400 0.3869 0.069 Uiso 0.429(12) 1 calc R U P A 2
C22A C 0.5576(9) -0.0331(8) 0.3463(6) 0.079(3) Uani 0.429(12) 1 d . U P A 2
H22C H 0.6033 -0.0007 0.3261 0.094 Uiso 0.429(12) 1 calc R U P A 2
H22D H 0.5678 -0.0889 0.3500 0.094 Uiso 0.429(12) 1 calc R U P A 2
O2A O 0.455(2) 0.0697(18) 0.3688(11) 0.040(4) Uani 0.429(12) 1 d . . P A 2
C24A C 0.262(5) 0.040(4) 0.535(3) 0.056(2) Uani 0.237(9) 1 d . . P B 1
H24A H 0.2896 0.0541 0.5749 0.067 Uiso 0.237(9) 1 calc R U P B 1
H24B H 0.2419 -0.0168 0.5348 0.067 Uiso 0.237(9) 1 calc R U P B 1
C25A C 0.1782(11) 0.0990(8) 0.5141(7) 0.048(5) Uani 0.237(9) 1 d . . P B 1
H25A H 0.1369 0.0739 0.4828 0.058 Uiso 0.237(9) 1 calc R U P B 1
H25B H 0.1386 0.1147 0.5496 0.058 Uiso 0.237(9) 1 calc R U P B 1
C24 C 0.2561(14) 0.0456(10) 0.5251(7) 0.056(2) Uani 0.763(9) 1 d . . P B 2
H24C H 0.2794 0.0128 0.5597 0.067 Uiso 0.763(9) 1 calc R U P B 2
H24D H 0.2010 0.0183 0.5061 0.067 Uiso 0.763(9) 1 calc R U P B 2
C25 C 0.2289(4) 0.1272(3) 0.5464(2) 0.0534(16) Uani 0.763(9) 1 d . . P B 2
H25C H 0.2753 0.1485 0.5764 0.064 Uiso 0.763(9) 1 calc R U P B 2
H25D H 0.1642 0.1279 0.5645 0.064 Uiso 0.763(9) 1 calc R U P B 2
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
C5 C1 C2 107.9(2) . . ?
C5 C1 C6 124.3(2) . . ?
C2 C1 C6 127.3(2) . . ?
C5 C1 Y1 74.62(13) . . ?
C2 C1 Y1 74.66(13) . . ?
C6 C1 Y1 122.97(16) . . ?
C3 C2 C1 107.6(2) . . ?
C3 C2 C7 124.6(2) . . ?
C1 C2 C7 127.6(2) . . ?
C3 C2 Y1 73.69(14) . . ?
C1 C2 Y1 74.56(13) . . ?
C7 C2 Y1 121.22(17) . . ?
C4 C3 C2 108.4(2) . . ?
C4 C3 C8 125.8(2) . . ?
C2 C3 C8 125.6(3) . . ?
C4 C3 Y1 74.19(14) . . ?
C2 C3 Y1 75.68(14) . . ?
C8 C3 Y1 120.20(17) . . ?
C3 C4 C5 108.1(2) . . ?
C3 C4 C9 125.1(2) . . ?
C5 C4 C9 126.4(2) . . ?
C3 C4 Y1 75.01(14) . . ?
C5 C4 Y1 75.87(14) . . ?
C9 C4 Y1 120.39(17) . . ?
C1 C5 C4 108.0(2) . . ?
C1 C5 C10 124.0(2) . . ?
C4 C5 C10 126.8(2) . . ?
C1 C5 Y1 74.83(13) . . ?
C4 C5 Y1 73.37(13) . . ?
C10 C5 Y1 127.63(17) . . ?
C12 C11 C15 108.5(2) . . ?
C12 C11 C16 125.9(3) . . ?
C15 C11 C16 125.5(3) . . ?
C12 C11 Y1 75.96(14) . . ?
C15 C11 Y1 75.05(13) . . ?
C16 C11 Y1 118.75(18) . . ?
C11 C12 C13 108.0(2) . . ?
C11 C12 C17 124.1(3) . . ?
C13 C12 C17 126.4(3) . . ?
C11 C12 Y1 73.57(14) . . ?
C13 C12 Y1 75.67(15) . . ?
C17 C12 Y1 127.43(18) . . ?
C12 C13 C14 107.6(2) . . ?
C12 C13 C18 127.1(3) . . ?
C14 C13 C18 124.6(3) . . ?
C12 C13 Y1 73.94(14) . . ?
C14 C13 Y1 74.44(14) . . ?
C18 C13 Y1 124.97(18) . . ?
C15 C14 C13 108.2(2) . . ?
C15 C14 C19 125.7(2) . . ?
C13 C14 C19 125.6(2) . . ?
C15 C14 Y1 73.53(13) . . ?
C13 C14 Y1 75.23(14) . . ?
C19 C14 Y1 123.85(17) . . ?
C14 C15 C11 107.7(2) . . ?
C14 C15 C20 127.2(2) . . ?
C11 C15 C20 125.1(2) . . ?
C14 C15 Y1 76.01(13) . . ?
C11 C15 Y1 74.21(13) . . ?
C20 C15 Y1 117.53(17) . . ?
O1 C23 C24 104.8(6) . . ?
O1 C23 C24A 111(2) . . ?
O1 C26 C25 104.4(2) . . ?
O1 C26 C25A 104.4(5) . . ?
C26 O1 C23 108.65(19) . . ?
C26 O1 Y1 130.16(14) . . ?
C23 O1 Y1 121.17(14) . . ?
O2 Y1 O1 92.4(4) . . ?
O2A Y1 O1 81.9(5) . . ?
O2 Y1 C4 94.5(5) . . ?
O2A Y1 C4 101.2(7) . . ?
O1 Y1 C4 130.81(7) . . ?
O2 Y1 C11 82.1(6) . . ?
O2A Y1 C11 87.9(8) . . ?
O1 Y1 C11 121.71(7) . . ?
C4 Y1 C11 107.48(8) . . ?
O2 Y1 C3 78.7(6) . . ?
O2A Y1 C3 81.3(9) . . ?
O1 Y1 C3 104.86(7) . . ?
C4 Y1 C3 30.81(8) . . ?
C11 Y1 C3 130.06(8) . . ?
O2 Y1 C15 82.4(7) . . ?
O2A Y1 C15 82.9(9) . . ?
O1 Y1 C15 90.97(7) . . ?
C4 Y1 C15 138.21(8) . . ?
C11 Y1 C15 30.74(7) . . ?
C3 Y1 C15 155.73(8) . . ?
O2 Y1 C5 124.9(6) . . ?
O2A Y1 C5 130.5(8) . . ?
O1 Y1 C5 117.65(7) . . ?
C4 Y1 C5 30.75(7) . . ?
C11 Y1 C5 112.27(8) . . ?
C3 Y1 C5 50.69(8) . . ?
C15 Y1 C5 136.24(8) . . ?
O2 Y1 C1 127.1(7) . . ?
O2A Y1 C1 125.9(9) . . ?
O1 Y1 C1 87.47(7) . . ?
C4 Y1 C1 50.78(7) . . ?
C11 Y1 C1 139.84(8) . . ?
C3 Y1 C1 50.71(7) . . ?
C15 Y1 C1 150.44(8) . . ?
C5 Y1 C1 30.55(7) . . ?
O2 Y1 C2 97.3(7) . . ?
O2A Y1 C2 95.2(9) . . ?
O1 Y1 C2 80.01(7) . . ?
C4 Y1 C2 50.81(8) . . ?
C11 Y1 C2 158.27(7) . . ?
C3 Y1 C2 30.62(8) . . ?
C15 Y1 C2 170.97(8) . . ?
C5 Y1 C2 50.66(8) . . ?
C1 Y1 C2 30.79(8) . . ?
O2 Y1 C12 110.3(6) . . ?
O2A Y1 C12 117.5(8) . . ?
O1 Y1 C12 129.09(7) . . ?
C4 Y1 C12 93.33(8) . . ?
C11 Y1 C12 30.46(8) . . ?
C3 Y1 C12 123.56(8) . . ?
C15 Y1 C12 50.51(7) . . ?
C5 Y1 C12 86.19(8) . . ?
C1 Y1 C12 110.18(8) . . ?
C2 Y1 C12 136.84(8) . . ?
O2 Y1 C14 110.9(6) . . ?
O2A Y1 C14 108.9(9) . . ?
O1 Y1 C14 79.46(7) . . ?
C4 Y1 C14 140.45(8) . . ?
C11 Y1 C14 50.33(7) . . ?
C3 Y1 C14 169.54(8) . . ?
C15 Y1 C14 30.47(7) . . ?
C5 Y1 C14 118.85(8) . . ?
C1 Y1 C14 120.93(8) . . ?
C2 Y1 C14 145.55(8) . . ?
C12 Y1 C14 50.18(8) . . ?
O2 C21 C22 128.2(9) . . ?
C21 O2 Y1 170.9(12) . . ?
C22A C21A O2A 132.1(17) . . ?
C21A O2A Y1 179(2) . . ?
C23 C24A C25A 97(3) . . ?
C26 C25A C24A 104(2) . . ?
C23 C24 C25 104.7(10) . . ?
C24 C25 C26 100.7(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
C1 C5 1.413(3) . ?
C1 C2 1.424(4) . ?
C1 C6 1.508(3) . ?
C1 Y1 2.682(2) . ?
C2 C3 1.411(3) . ?
C2 C7 1.502(4) . ?
C2 Y1 2.683(2) . ?
C3 C4 1.409(3) . ?
C3 C8 1.506(4) . ?
C3 Y1 2.658(2) . ?
C4 C5 1.413(3) . ?
C4 C9 1.508(4) . ?
C4 Y1 2.647(2) . ?
C5 C10 1.505(4) . ?
C5 Y1 2.679(2) . ?
C11 C12 1.404(4) . ?
C11 C15 1.411(3) . ?
C11 C16 1.511(4) . ?
C11 Y1 2.657(2) . ?
C12 C13 1.415(4) . ?
C12 C17 1.509(4) . ?
C12 Y1 2.687(3) . ?
C13 C14 1.415(4) . ?
C13 C18 1.506(4) . ?
C13 Y1 2.709(2) . ?
C14 C15 1.410(3) . ?
C14 C19 1.507(3) . ?
C14 Y1 2.699(2) . ?
C15 C20 1.504(3) . ?
C15 Y1 2.668(2) . ?
C23 O1 1.459(3) . ?
C23 C24 1.477(19) . ?
C23 C24A 1.58(7) . ?
C26 O1 1.457(3) . ?
C26 C25 1.500(5) . ?
C26 C25A 1.560(12) . ?
O1 Y1 2.3841(16) . ?
Y1 O2 2.08(2) . ?
Y1 O2A 2.13(3) . ?
C21 O2 1.32(3) . ?
C21 C22 1.332(13) . ?
C21A C22A 1.22(2) . ?
C21A O2A 1.29(3) . ?
C24A C25A 1.61(6) . ?
C24 C25 1.494(19) . ?
