#------------------------------------------------------------------------------
#$Date: 2023-02-13 10:30:56 +0200 (Mon, 13 Feb 2023) $
#$Revision: 280859 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/67/8106755.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_8106755
loop_
_publ_author_name
'Zhao, WeiCan'
'Shi, Jing'
'Hou, YanJun'
_publ_section_title
;
 The crystal structure of
 tris(μ2-1,3-bis(4,4,4-trifluoro-3-oxido-1-(oxo)but-2-en-1-yl)phenyl-κ4
 O,O′:O′′,O′′′)-bis(1,2-dimethoxyethane-κ2
 O,O′)dilutetium(III), C50H38F18Lu2O16
;
_journal_issue                   6
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              1021
_journal_page_last               1022
_journal_paper_doi               10.1515/ncrs-2017-0145
_journal_volume                  232
_journal_year                    2017
_chemical_formula_moiety         'C50 H38 F18 Lu2 O16'
_chemical_formula_sum            'C50 H38 F18 Lu2 O16'
_chemical_formula_weight         1586.74
_chemical_name_systematic
;
tris(μ2-1,3-bis(4,4,4-Trifluoro-3-oxido-1-(oxo)but-2-en-1-yl)phenyl)-
bis(1,2-dimethoxyethane-O,O')-di-Lutetium(iii)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 91.9190(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.7024(12)
_cell_length_b                   12.6169(10)
_cell_length_c                   29.715(2)
_cell_measurement_reflns_used    6472
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.3093
_cell_measurement_theta_min      2.5082
_cell_volume                     5883.7(8)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0162
_diffrn_reflns_av_unetI/netI     0.0174
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            23077
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.484
_diffrn_reflns_theta_min         2.508
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.457
_exptl_absorpt_correction_T_max  0.4236
_exptl_absorpt_correction_T_min  0.4042
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.791
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3080
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.994
_refine_diff_density_min         -1.473
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         7247
_refine_ls_number_restraints     114
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_gt           0.0273
_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)+(0.0297P)²+21.1542P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0633
_refine_ls_wR_factor_ref         0.0660
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6388
_reflns_number_total             7247
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_ncrs-2017-0145_suppl.cif
_cod_data_source_block           HD65Lu_0m
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               8106755
_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   0.404
_shelx_estimated_absorpt_t_max   0.424
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
C1 C 0.3688(2) 0.1382(4) 0.39841(14) 0.0607(10) Uani 1 1 d . . . . .
C2 C 0.2862(2) 0.1503(3) 0.37035(12) 0.0447(7) Uani 1 1 d . . . . .
C3 C 0.2786(2) 0.0970(3) 0.33010(12) 0.0476(8) Uani 1 1 d . . . . .
H3 H 0.3233 0.0545 0.3211 0.057 Uiso 1 1 calc R U . . .
C4 C 0.2044(2) 0.1056(2) 0.30213(11) 0.0394(6) Uani 1 1 d . . . . .
C5 C 0.19455(19) 0.0414(3) 0.26000(11) 0.0397(7) Uani 1 1 d . . . . .
C6 C 0.2453(2) -0.0468(3) 0.25176(13) 0.0513(8) Uani 1 1 d . . . . .
H6 H 0.2898 -0.0643 0.2719 0.062 Uiso 1 1 calc R U . . .
C7 C 0.2299(2) -0.1083(3) 0.21387(14) 0.0583(10) Uani 1 1 d . . . . .
H7 H 0.2641 -0.1668 0.2085 0.070 Uiso 1 1 calc R U . . .
C8 C 0.1640(2) -0.0831(3) 0.18399(13) 0.0511(8) Uani 1 1 d . . . . .
H8 H 0.1538 -0.1250 0.1586 0.061 Uiso 1 1 calc R U . . .
C9 C 0.11228(19) 0.0048(3) 0.19141(11) 0.0405(7) Uani 1 1 d . . . . .
C10 C 0.12899(19) 0.0671(3) 0.22923(11) 0.0401(7) Uani 1 1 d . . . . .
H10 H 0.0959 0.1269 0.2341 0.048 Uiso 1 1 calc R U . . .
C11 C 0.2006(3) 0.5310(3) 0.43326(17) 0.0874(18) Uani 1 1 d D . . . .
C12 C 0.1489(2) 0.4647(3) 0.39897(12) 0.0471(8) Uani 1 1 d . . . . .
C13 C 0.1231(2) 0.5116(3) 0.35913(13) 0.0527(9) Uani 1 1 d . . . . .
H13 H 0.1379 0.5820 0.3542 0.063 Uiso 1 1 calc R U . . .
C14 C 0.0751(2) 0.4577(2) 0.32538(10) 0.0391(6) Uani 1 1 d . . . . .
C15 C 0.0372(2) 0.5177(3) 0.28643(11) 0.0449(7) Uani 1 1 d . . . . .
C16 C 0.0000 0.4641(3) 0.2500 0.0394(9) Uani 1 2 d S T P . .
H16 H 0.0000 0.3904 0.2500 0.047 Uiso 1 2 calc R U P . .
C17 C 0.0371(4) 0.6280(3) 0.28584(14) 0.0843(17) Uani 1 1 d . . . . .
H17 H 0.0622 0.6651 0.3098 0.101 Uiso 1 1 calc R U . . .
C18 C 0.0000 0.6831(6) 0.2500 0.0842(19) Uani 1 2 d S TU P . .
H18 H 0.0000 0.7568 0.2500 0.101 Uiso 1 2 calc R U P . .
C19 C 0.1251(3) -0.1312(4) 0.40545(19) 0.0801(16) Uani 1 1 d D . . . .
C20 C 0.0797(2) -0.0335(3) 0.38638(12) 0.0466(8) Uani 1 1 d . . . . .
C21 C 0.0070(2) -0.0508(3) 0.36027(15) 0.0570(10) Uani 1 1 d . . . . .
H21 H -0.0128 -0.1198 0.3564 0.068 Uiso 1 1 calc R U . . .
C22 C -0.03807(19) 0.0325(3) 0.33928(11) 0.0396(7) Uani 1 1 d . . . . .
C23 C 0.1333(4) 0.1736(6) 0.48481(16) 0.1012(19) Uani 1 1 d . . . . .
H23A H 0.1660 0.2360 0.4919 0.152 Uiso 1 1 calc R U . . .
H23B H 0.1690 0.1222 0.4709 0.152 Uiso 1 1 calc R U . . .
H23C H 0.1114 0.1445 0.5119 0.152 Uiso 1 1 calc R U . . .
C24 C 0.0054(4) 0.2744(5) 0.47369(17) 0.0876(16) Uani 1 1 d . . . . .
H24A H 0.0310 0.3443 0.4759 0.105 Uiso 1 1 calc R U . . .
H24B H -0.0092 0.2516 0.5036 0.105 Uiso 1 1 calc R U . . .
C25 C -0.0715(3) 0.2772(5) 0.4437(2) 0.0909(17) Uani 1 1 d . . . . .
H25A H -0.1004 0.2093 0.4442 0.109 Uiso 1 1 calc R U . . .
H25B H -0.1105 0.3312 0.4538 0.109 Uiso 1 1 calc R U . . .
C26 C -0.1165(3) 0.3157(5) 0.3684(2) 0.0860(15) Uani 1 1 d . . . . .
H26A H -0.1503 0.2523 0.3671 0.129 Uiso 1 1 calc R U . . .
H26B H -0.0962 0.3312 0.3390 0.129 Uiso 1 1 calc R U . . .
H26C H -0.1506 0.3736 0.3785 0.129 Uiso 1 1 calc R U . . .
F1 F 0.42648(19) 0.0788(4) 0.38025(12) 0.1242(14) Uani 1 1 d . U . . .
F2 F 0.40274(19) 0.2310(3) 0.40830(13) 0.1016(11) Uani 1 1 d . . . . .
F3 F 0.3543(2) 0.0952(3) 0.43786(11) 0.1065(11) Uani 1 1 d . . . . .
F4A F 0.2372(7) 0.6149(6) 0.4150(4) 0.126(4) Uani 0.5885 1 d D . P A 1
F5A F 0.1420(5) 0.5741(8) 0.4619(3) 0.166(4) Uani 0.5885 1 d D . P A 1
F6A F 0.2512(6) 0.4819(6) 0.4586(3) 0.125(3) Uani 0.5885 1 d D U P A 1
F5B F 0.1850(8) 0.5127(9) 0.4741(3) 0.106(3) Uani 0.4115 1 d D U P A 2
F4B F 0.2094(8) 0.6302(7) 0.4255(4) 0.083(3) Uani 0.4115 1 d D U P A 2
F6B F 0.2869(5) 0.4924(8) 0.4308(3) 0.097(3) Uani 0.4115 1 d D . P A 2
F7A F 0.0901(7) -0.2211(6) 0.3951(4) 0.134(5) Uani 0.5509 1 d D . P B 1
F8A F 0.2026(4) -0.1277(7) 0.4064(4) 0.122(3) Uani 0.5509 1 d D U P B 1
F9A F 0.1109(7) -0.1266(8) 0.4526(3) 0.156(3) Uani 0.5509 1 d D U P B 1
F7B F 0.1719(5) -0.1777(6) 0.3695(2) 0.096(2) Uani 0.4491 1 d D U P B 2
F8B F 0.1862(6) -0.1127(6) 0.4338(3) 0.089(3) Uani 0.4491 1 d D . P B 2
F9B F 0.0786(5) -0.2047(7) 0.4190(3) 0.078(3) Uani 0.4491 1 d D U P B 2
Lu1 Lu 0.08988(2) 0.22420(2) 0.37582(2) 0.03603(5) Uani 1 1 d . . . . .
O1 O 0.23313(15) 0.20960(19) 0.38860(8) 0.0475(6) Uani 1 1 d . . . . .
O2 O 0.14349(14) 0.16603(18) 0.31086(7) 0.0422(5) Uani 1 1 d . . . . .
O3 O 0.13601(17) 0.37220(19) 0.41200(8) 0.0513(6) Uani 1 1 d . . . . .
O4 O 0.06174(15) 0.35881(16) 0.32652(7) 0.0411(5) Uani 1 1 d . . . . .
O5 O 0.11593(15) 0.05166(19) 0.39545(9) 0.0497(6) Uani 1 1 d . . . . .
O6 O -0.01857(14) 0.12852(17) 0.34312(8) 0.0429(5) Uani 1 1 d . . . . .
O7 O 0.0638(2) 0.2006(2) 0.45440(9) 0.0645(7) Uani 1 1 d . . . . .
O8 O -0.04543(16) 0.3006(2) 0.39911(10) 0.0627(7) Uani 1 1 d . . . . .
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Lu Lu -0.4720 5.8584 '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
F1 C1 F2 108.8(4) . .
F1 C1 F3 105.9(4) . .
F2 C1 F3 104.4(4) . .
F1 C1 C2 114.8(3) . .
F2 C1 C2 111.3(4) . .
F3 C1 C2 110.9(3) . .
O1 C2 C3 128.9(3) . .
O1 C2 C1 112.8(3) . .
C3 C2 C1 118.3(3) . .
C2 C3 C4 121.3(3) . .
C2 C3 H3 119.3 . .
C4 C3 H3 119.3 . .
O2 C4 C3 122.9(3) . .
O2 C4 C5 116.4(3) . .
C3 C4 C5 120.7(3) . .
C10 C5 C6 119.0(3) . .
C10 C5 C4 118.4(3) . .
C6 C5 C4 122.4(3) . .
C7 C6 C5 120.3(3) . .
C7 C6 H6 119.8 . .
C5 C6 H6 119.8 . .
C8 C7 C6 120.2(3) . .
C8 C7 H7 119.9 . .
C6 C7 H7 119.9 . .
C7 C8 C9 120.6(3) . .
C7 C8 H8 119.7 . .
C9 C8 H8 119.7 . .
C10 C9 C8 118.8(3) . .
C10 C9 C22 118.9(3) . 2
C8 C9 C22 122.3(3) . 2
C9 C10 C5 121.0(3) . .
C9 C10 H10 119.5 . .
C5 C10 H10 119.5 . .
F4B C11 F5B 112.1(8) . .
F6A C11 F4A 111.6(7) . .
F6A C11 F5A 104.5(7) . .
F4A C11 F5A 104.1(6) . .
F4B C11 F6B 102.3(7) . .
F5B C11 F6B 101.5(6) . .
F6A C11 C12 116.4(5) . .
F4B C11 C12 118.2(6) . .
F5B C11 C12 115.0(6) . .
F4A C11 C12 113.0(6) . .
F5A C11 C12 105.9(5) . .
F6B C11 C12 105.0(5) . .
O3 C12 C13 128.7(3) . .
O3 C12 C11 113.1(3) . .
C13 C12 C11 118.2(3) . .
C12 C13 C14 122.7(3) . .
C12 C13 H13 118.6 . .
C14 C13 H13 118.6 . .
O4 C14 C13 122.9(3) . .
O4 C14 C15 117.3(3) . .
C13 C14 C15 119.8(3) . .
C16 C15 C17 118.5(3) . .
C16 C15 C14 120.3(3) . .
C17 C15 C14 121.2(3) . .
C15 C16 C15 121.7(4) . 2
C15 C16 H16 119.1 . .
C15 C16 H16 119.1 2 .
C18 C17 C15 120.8(4) . .
C18 C17 H17 119.6 . .
C15 C17 H17 119.6 . .
C17 C18 C17 119.7(6) . 2
C17 C18 H18 120.1 . .
C17 C18 H18 120.1 2 .
F9B C19 F8B 110.9(6) . .
F8A C19 F7A 117.0(7) . .
F9B C19 F7B 104.8(6) . .
F8B C19 F7B 99.9(6) . .
F8A C19 F9A 99.4(6) . .
F7A C19 F9A 101.0(6) . .
F8A C19 C20 115.7(5) . .
F9B C19 C20 116.6(5) . .
F8B C19 C20 115.3(5) . .
F7A C19 C20 115.6(5) . .
F7B C19 C20 107.3(4) . .
F9A C19 C20 104.2(5) . .
O5 C20 C21 128.8(3) . .
O5 C20 C19 114.5(3) . .
C21 C20 C19 116.7(3) . .
C20 C21 C22 121.9(3) . .
C20 C21 H21 119.1 . .
C22 C21 H21 119.1 . .
O6 C22 C21 124.5(3) . .
O6 C22 C9 117.6(3) . 2
C21 C22 C9 117.8(3) . 2
O7 C23 H23A 109.5 . .
O7 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
O7 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
O7 C24 C25 107.1(4) . .
O7 C24 H24A 110.3 . .
C25 C24 H24A 110.3 . .
O7 C24 H24B 110.3 . .
C25 C24 H24B 110.3 . .
H24A C24 H24B 108.5 . .
O8 C25 C24 108.1(4) . .
O8 C25 H25A 110.1 . .
C24 C25 H25A 110.1 . .
O8 C25 H25B 110.1 . .
C24 C25 H25B 110.1 . .
H25A C25 H25B 108.4 . .
O8 C26 H26A 109.5 . .
O8 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
O8 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
O2 Lu1 O3 123.57(9) . .
O2 Lu1 O1 73.81(8) . .
O3 Lu1 O1 71.85(9) . .
O2 Lu1 O4 76.22(8) . .
O3 Lu1 O4 75.06(8) . .
O1 Lu1 O4 109.71(9) . .
O2 Lu1 O6 75.97(8) . .
O3 Lu1 O6 149.67(9) . .
O1 Lu1 O6 138.48(8) . .
O4 Lu1 O6 89.69(8) . .
O2 Lu1 O5 80.78(9) . .
O3 Lu1 O5 127.80(8) . .
O1 Lu1 O5 73.33(9) . .
O4 Lu1 O5 154.61(8) . .
O6 Lu1 O5 74.29(8) . .
O2 Lu1 O7 150.75(9) . .
O3 Lu1 O7 72.71(10) . .
O1 Lu1 O7 91.59(10) . .
O4 Lu1 O7 133.02(9) . .
O6 Lu1 O7 101.49(10) . .
O5 Lu1 O7 70.66(10) . .
O2 Lu1 O8 136.14(9) . .
O3 Lu1 O8 78.94(10) . .
O1 Lu1 O8 147.67(9) . .
O4 Lu1 O8 74.76(9) . .
O6 Lu1 O8 71.73(9) . .
O5 Lu1 O8 116.82(10) . .
O7 Lu1 O8 66.24(10) . .
C2 O1 Lu1 129.9(2) . .
C4 O2 Lu1 133.1(2) . .
C12 O3 Lu1 132.6(2) . .
C14 O4 Lu1 136.3(2) . .
C20 O5 Lu1 133.8(2) . .
C22 O6 Lu1 136.7(2) . .
C23 O7 C24 112.6(4) . .
C23 O7 Lu1 119.4(3) . .
C24 O7 Lu1 116.0(3) . .
C26 O8 C25 112.2(4) . .
C26 O8 Lu1 122.4(3) . .
C25 O8 Lu1 117.2(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 F1 1.306(5) .
C1 F2 1.316(5) .
C1 F3 1.319(5) .
C1 C2 1.527(5) .
C2 O1 1.256(4) .
C2 C3 1.373(5) .
C3 C4 1.414(4) .
C3 H3 0.9300 .
C4 O2 1.256(4) .
C4 C5 1.495(4) .
C5 C10 1.392(4) .
C5 C6 1.395(4) .
C6 C7 1.382(5) .
C6 H6 0.9300 .
C7 C8 1.378(5) .
C7 H7 0.9300 .
C8 C9 1.396(4) .
C8 H8 0.9300 .
C9 C10 1.389(4) .
C9 C22 1.497(4) 2
C10 H10 0.9300 .
C11 F6A 1.242(6) .
C11 F4B 1.280(9) .
C11 F5B 1.267(8) .
C11 F4A 1.329(8) .
C11 F5A 1.385(8) .
C11 F6B 1.444(8) .
C11 C12 1.530(5) .
C12 O3 1.248(4) .
C12 C13 1.373(5) .
C13 C14 1.410(4) .
C13 H13 0.9300 .
C14 O4 1.266(4) .
C14 C15 1.491(4) .
C15 C16 1.388(4) .
C15 C17 1.392(5) .
C16 C15 1.388(4) 2
C16 H16 0.9300 .
C17 C18 1.384(5) .
C17 H17 0.9300 .
C18 C17 1.384(5) 2
C18 H18 0.9300 .
C19 F8A 1.217(7) .
C19 F9B 1.255(7) .
C19 F8B 1.276(7) .
C19 F7A 1.292(8) .
C19 F7B 1.442(7) .
C19 F9A 1.429(8) .
C19 C20 1.525(5) .
C20 O5 1.241(4) .
C20 C21 1.376(5) .
C21 C22 1.402(4) .
C21 H21 0.9300 .
C22 O6 1.254(4) .
C22 C9 1.497(4) 2
C23 O7 1.435(6) .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C24 O7 1.439(6) .
C24 C25 1.476(8) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C25 O8 1.431(6) .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C26 O8 1.430(5) .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
Lu1 O2 2.254(2) .
Lu1 O3 2.262(2) .
Lu1 O1 2.276(2) .
Lu1 O4 2.277(2) .
Lu1 O6 2.278(2) .
Lu1 O5 2.287(2) .
Lu1 O7 2.403(3) .
Lu1 O8 2.454(3) .
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
C26 H26B O4 0.96 2.54 3.148(6) 121.0 .
C24 H24A O3 0.97 2.58 3.056(6) 110.4 .
C23 H23B O5 0.96 2.53 3.073(6) 116.0 .
C21 H21 F7A 0.93 2.33 2.701(9) 103.2 .
C13 H13 F4A 0.93 2.38 2.732(11) 102.0 .
C3 H3 F1 0.93 2.37 2.726(4) 102.4 .
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
F1 C1 C2 O1 -178.7(4) . . . .
F2 C1 C2 O1 -54.5(5) . . . .
F3 C1 C2 O1 61.3(5) . . . .
F1 C1 C2 C3 1.6(6) . . . .
F2 C1 C2 C3 125.8(4) . . . .
F3 C1 C2 C3 -118.4(4) . . . .
O1 C2 C3 C4 1.2(6) . . . .
C1 C2 C3 C4 -179.2(3) . . . .
C2 C3 C4 O2 4.1(5) . . . .
C2 C3 C4 C5 -175.7(3) . . . .
O2 C4 C5 C10 12.7(4) . . . .
C3 C4 C5 C10 -167.5(3) . . . .
O2 C4 C5 C6 -163.5(3) . . . .
C3 C4 C5 C6 16.3(5) . . . .
C10 C5 C6 C7 -0.8(6) . . . .
C4 C5 C6 C7 175.3(4) . . . .
C5 C6 C7 C8 -0.2(6) . . . .
C6 C7 C8 C9 0.3(6) . . . .
C7 C8 C9 C10 0.7(6) . . . .
C7 C8 C9 C22 -177.7(4) . . . 2
C8 C9 C10 C5 -1.7(5) . . . .
C22 C9 C10 C5 176.7(3) 2 . . .
C6 C5 C10 C9 1.8(5) . . . .
C4 C5 C10 C9 -174.5(3) . . . .
F6A C11 C12 O3 28.8(9) . . . .
F4B C11 C12 O3 -172.4(8) . . . .
F5B C11 C12 O3 -36.2(9) . . . .
F4A C11 C12 O3 159.9(6) . . . .
F5A C11 C12 O3 -86.7(6) . . . .
F6B C11 C12 O3 74.4(6) . . . .
F6A C11 C12 C13 -151.3(8) . . . .
F4B C11 C12 C13 7.5(10) . . . .
F5B C11 C12 C13 143.7(8) . . . .
F4A C11 C12 C13 -20.2(8) . . . .
F5A C11 C12 C13 93.2(7) . . . .
F6B C11 C12 C13 -105.7(6) . . . .
O3 C12 C13 C14 0.1(7) . . . .
C11 C12 C13 C14 -179.8(4) . . . .
C12 C13 C14 O4 -9.5(6) . . . .
C12 C13 C14 C15 170.0(3) . . . .
O4 C14 C15 C16 -9.4(5) . . . .
C13 C14 C15 C16 171.1(3) . . . .
O4 C14 C15 C17 169.8(4) . . . .
C13 C14 C15 C17 -9.7(6) . . . .
C17 C15 C16 C15 -0.3(4) . . . 2
C14 C15 C16 C15 178.9(4) . . . 2
C16 C15 C17 C18 0.7(7) . . . .
C14 C15 C17 C18 -178.5(4) . . . .
C15 C17 C18 C17 -0.4(4) . . . 2
F8A C19 C20 O5 -35.5(9) . . . .
F9B C19 C20 O5 143.1(7) . . . .
F8B C19 C20 O5 10.5(8) . . . .
F7A C19 C20 O5 -177.6(8) . . . .
F7B C19 C20 O5 -99.8(6) . . . .
F9A C19 C20 O5 72.5(7) . . . .
F8A C19 C20 C21 142.0(8) . . . .
F9B C19 C20 C21 -39.4(8) . . . .
F8B C19 C20 C21 -172.0(7) . . . .
F7A C19 C20 C21 -0.1(9) . . . .
F7B C19 C20 C21 77.7(6) . . . .
F9A C19 C20 C21 -110.0(7) . . . .
O5 C20 C21 C22 0.0(7) . . . .
C19 C20 C21 C22 -177.1(4) . . . .
C20 C21 C22 O6 -2.0(6) . . . .
C20 C21 C22 C9 175.2(4) . . . 2
O7 C24 C25 O8 -54.1(6) . . . .
C3 C2 O1 Lu1 18.8(6) . . . .
C1 C2 O1 Lu1 -160.9(2) . . . .
C3 C4 O2 Lu1 -31.1(5) . . . .
C5 C4 O2 Lu1 148.7(2) . . . .
C13 C12 O3 Lu1 14.2(6) . . . .
C11 C12 O3 Lu1 -165.9(3) . . . .
C13 C14 O4 Lu1 4.9(5) . . . .
C15 C14 O4 Lu1 -174.6(2) . . . .
C21 C20 O5 Lu1 -0.9(7) . . . .
C19 C20 O5 Lu1 176.2(3) . . . .
C21 C22 O6 Lu1 5.4(6) . . . .
C9 C22 O6 Lu1 -171.8(2) 2 . . .
C25 C24 O7 C23 -167.7(5) . . . .
C25 C24 O7 Lu1 49.7(5) . . . .
C24 C25 O8 C26 -174.1(5) . . . .
C24 C25 O8 Lu1 36.5(6) . . . .
