#------------------------------------------------------------------------------
#$Date: 2016-10-08 01:00:54 +0300 (Sat, 08 Oct 2016) $
#$Revision: 187058 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/03/7040321.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_7040321
loop_
_publ_author_name
'Lin, Li-Rong'
'Wang, Xuan'
'Wei, Gao-Ning'
'Tang, Hui-Hui'
'Zhang, Hui'
'Ma, Li-Hua'
_publ_section_title
;
 Azobenzene-derived tris-β-diketonate lanthanide complexes: reversible
 trans-to-cis photoisomerization in solution and solid state.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14954
_journal_page_last               14964
_journal_paper_doi               10.1039/c6dt01310d
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C58 H42 F21 N6 O8 Yb'
_chemical_formula_sum            'C58 H42 F21 N6 O8 Yb'
_chemical_formula_weight         1523.01
_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_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-07-29 deposited with the CCDC.
2016-08-15 downloaded from the CCDC.
;
_cell_angle_alpha                90.46(3)
_cell_angle_beta                 99.96(3)
_cell_angle_gamma                93.35(3)
_cell_formula_units_Z            2
_cell_length_a                   11.023(15)
_cell_length_b                   11.338(16)
_cell_length_c                   23.45(3)
_cell_measurement_reflns_used    14623
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.952
_cell_measurement_theta_min      2.195
_cell_volume                     2881(7)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2014)'
_computing_publication_material  'SHELXTL (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 0.9054
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_unetI/netI     0.0913
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            14618
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.764
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.753
_exptl_absorpt_correction_T_max  0.839
_exptl_absorpt_correction_T_min  0.810
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1997)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.755
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1510
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_transmission_factor_max   0.839
_exptl_transmission_factor_min   0.810
_refine_diff_density_max         1.755
_refine_diff_density_min         -0.920
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     870
_refine_ls_number_reflns         9945
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0820
_refine_ls_R_factor_gt           0.0648
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0977P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1578
_refine_ls_wR_factor_ref         0.1657
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7360
_reflns_number_total             10146
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt01310d2.cif
_cod_data_source_block           y
_cod_depositor_comments
'Adding full bibliography for 7040320--7040322.cif.'
_cod_database_code               7040321
_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   0.721
_shelx_estimated_absorpt_t_max   0.844
_exptl_absorpt_special_details   'SADABS; Bruker, 2000'
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
F1AA F 0.9108(19) 0.673(3) 0.1231(11) 0.150(10) Uani 0.5 1 d . . P A 2
F2AA F 0.776(2) 0.8244(10) 0.1790(6) 0.136(8) Uani 0.5 1 d D . P A 2
F2A F 0.887(2) 0.8087(18) 0.1851(8) 0.153(11) Uani 0.5 1 d . . P A 1
C18B C 0.118(3) 0.5258(18) 0.0617(9) 0.240(15) Uani 1 1 d . U . . .
F5B F 0.1226(11) 0.4667(16) 0.0154(5) 0.313(11) Uani 1 1 d . . . . .
F7B F 0.106(2) 0.4770(19) 0.1187(11) 0.404(16) Uani 1 1 d . . . . .
F6B F 0.1669(8) 0.6386(9) 0.0658(4) 0.149(3) Uani 1 1 d . . . . .
Yb01 Yb 0.66239(3) 0.34166(3) 0.18591(2) 0.04690(15) Uani 1 1 d . . . . .
O1B O 0.5251(5) 0.2879(5) 0.2436(2) 0.0528(13) Uani 1 1 d . . . . .
O1 O 0.7562(5) 0.2079(5) 0.2484(2) 0.0554(14) Uani 1 1 d . . . . .
O1S O 0.6424(5) 0.3596(6) 0.0839(2) 0.0646(15) Uani 1 1 d . . . . .
H1S H 0.6280 0.4307 0.0883 0.09(4) Uiso 1 1 calc R . . . .
F1 F 0.4667(4) -0.1178(4) 0.1653(2) 0.0666(13) Uani 1 1 d . . . . .
O2 O 0.5914(5) 0.1627(4) 0.1513(2) 0.0511(13) Uani 1 1 d . . . . .
O1A O 0.7178(5) 0.4481(5) 0.2665(2) 0.0617(15) Uani 1 1 d . . . . .
O2A O 0.7459(6) 0.5216(5) 0.1632(2) 0.0632(15) Uani 1 1 d . . . . .
N1A N 0.8449(5) 0.4817(6) 0.5524(3) 0.0473(15) Uani 1 1 d . . . . .
O2B O 0.4951(5) 0.4400(5) 0.1571(2) 0.0576(14) Uani 1 1 d . . . . .
N2A N 0.8707(6) 0.5739(6) 0.5284(3) 0.0475(15) Uani 1 1 d . . . . .
F2 F 0.4774(7) -0.0154(5) 0.0906(2) 0.104(2) Uani 1 1 d . . . . .
N2 N 0.8654(5) 0.0613(6) 0.5064(3) 0.0527(16) Uani 1 1 d . . . . .
N1 N 0.8312(5) -0.0288(6) 0.5296(3) 0.0538(17) Uani 1 1 d . . . . .
N2B N 0.4714(6) 0.2956(6) 0.5037(3) 0.0500(16) Uani 1 1 d . . . . .
C7A C 0.8325(6) 0.5679(6) 0.4674(3) 0.0412(17) Uani 1 1 d . . . . .
F2B F 0.3915(6) 0.6416(5) 0.1306(3) 0.116(2) Uani 1 1 d . . . . .
C6A C 0.8789(6) 0.4851(7) 0.6127(3) 0.0448(18) Uani 1 1 d . . . . .
F3 F 0.3346(5) 0.0527(6) 0.2077(3) 0.104(2) Uani 1 1 d . . . . .
N1B N 0.5178(6) 0.2076(6) 0.5258(3) 0.0510(16) Uani 1 1 d . . . . .
F3B F 0.2507(7) 0.3661(8) 0.0880(4) 0.143(3) Uani 1 1 d . . . . .
C6 C 0.8691(7) -0.0267(7) 0.5901(3) 0.0495(19) Uani 1 1 d . . . . .
C15 C 0.5709(7) 0.0733(8) 0.1791(3) 0.055(2) Uani 1 1 d . . . . .
C12A C 0.7688(7) 0.4718(7) 0.4395(3) 0.054(2) Uani 1 1 d . . . . .
H12A H 0.7430 0.4071 0.4609 0.065 Uiso 1 1 calc R U . . .
C3 C 0.9251(8) -0.0373(9) 0.7079(4) 0.066(2) Uani 1 1 d . . . . .
H3 H 0.9446 -0.0407 0.7489 0.079 Uiso 1 1 calc R U . . .
C9A C 0.8380(7) 0.6601(7) 0.3777(3) 0.0510(19) Uani 1 1 d . . . . .
H9A H 0.8613 0.7266 0.3568 0.061 Uiso 1 1 calc R U . . .
C12B C 0.4095(7) 0.3958(7) 0.4171(3) 0.0489(19) Uani 1 1 d . . . . .
H12B H 0.3841 0.4557 0.4403 0.059 Uiso 1 1 calc R U . . .
C3A C 0.9366(7) 0.4725(8) 0.7301(4) 0.060(2) Uani 1 1 d . . . . .
H3A H 0.9564 0.4684 0.7711 0.072 Uiso 1 1 calc R U . . .
O01S O 0.8615(6) 0.3222(6) 0.1638(3) 0.0762(18) Uani 1 1 d . . . . .
H01S H 0.8073 0.3348 0.1350 0.25(10) Uiso 1 1 calc R . . . .
C10A C 0.7771(6) 0.5626(6) 0.3488(3) 0.0424(17) Uani 1 1 d . . . . .
C5 C 0.9337(7) 0.0654(8) 0.6219(4) 0.057(2) Uani 1 1 d . . . . .
H5 H 0.9588 0.1340 0.6029 0.069 Uiso 1 1 calc R U . . .
C1A C 0.9422(7) 0.5781(7) 0.6440(3) 0.0483(18) Uani 1 1 d . . . . .
H1A H 0.9660 0.6471 0.6250 0.058 Uiso 1 1 calc R U . . .
C7 C 0.8265(6) 0.0618(7) 0.4458(3) 0.0482(18) Uani 1 1 d . . . . .
C9B C 0.4843(7) 0.2232(7) 0.3510(4) 0.054(2) Uani 1 1 d . . . . .
H9B H 0.5096 0.1631 0.3279 0.065 Uiso 1 1 calc R U . . .
C2A C 0.9710(8) 0.5716(8) 0.7027(3) 0.057(2) Uani 1 1 d . . . . .
H2A H 1.0151 0.6361 0.7247 0.068 Uiso 1 1 calc R U . . .
F4 F 0.3318(7) 0.1399(6) 0.1271(4) 0.136(3) Uani 1 1 d . . . . .
C4 C 0.9621(8) 0.0595(9) 0.6803(4) 0.067(2) Uani 1 1 d . . . . .
H4 H 1.0082 0.1233 0.7021 0.081 Uiso 1 1 calc R U . . .
C10 C 0.7546(7) 0.0882(7) 0.3279(3) 0.0506(19) Uani 1 1 d . . . . .
C11A C 0.7421(7) 0.4693(7) 0.3799(3) 0.0518(19) Uani 1 1 d . . . . .
H11A H 0.6988 0.4017 0.3603 0.062 Uiso 1 1 calc R U . . .
C7B C 0.4588(7) 0.2971(7) 0.4425(3) 0.0448(18) Uani 1 1 d . . . . .
C11B C 0.3971(7) 0.4084(7) 0.3596(3) 0.0492(18) Uani 1 1 d . . . . .
H11B H 0.3599 0.4756 0.3421 0.059 Uiso 1 1 calc R U . . .
C2 C 0.8604(9) -0.1291(9) 0.6773(4) 0.072(3) Uani 1 1 d . . . . .
H2 H 0.8360 -0.1971 0.6970 0.086 Uiso 1 1 calc R U . . .
C8A C 0.8656(7) 0.6614(7) 0.4376(3) 0.052(2) Uani 1 1 d . . . . .
H8A H 0.9082 0.7289 0.4577 0.063 Uiso 1 1 calc R U . . .
C4A C 0.8751(8) 0.3813(8) 0.6993(4) 0.062(2) Uani 1 1 d . . . . .
H4A H 0.8519 0.3124 0.7186 0.074 Uiso 1 1 calc R U . . .
C4B C 0.5152(8) 0.2843(8) 0.6777(3) 0.058(2) Uani 1 1 d . . . . .
H4B H 0.4853 0.3415 0.7008 0.069 Uiso 1 1 calc R U . . .
C1 C 0.8301(7) -0.1250(8) 0.6186(4) 0.063(2) Uani 1 1 d . . . . .
H1 H 0.7828 -0.1887 0.5974 0.076 Uiso 1 1 calc R U . . .
C14B C 0.3823(7) 0.4299(8) 0.2333(3) 0.054(2) Uani 1 1 d . . . . .
H14B H 0.3156 0.4619 0.2478 0.065 Uiso 1 1 calc R U . . .
C5B C 0.4898(7) 0.2890(7) 0.6192(3) 0.053(2) Uani 1 1 d . . . . .
H5B H 0.4424 0.3501 0.6012 0.064 Uiso 1 1 calc R U . . .
C5A C 0.8453(7) 0.3863(7) 0.6405(4) 0.055(2) Uani 1 1 d . . . . .
H5A H 0.8012 0.3212 0.6189 0.067 Uiso 1 1 calc R U . . .
F4B F 0.3399(9) 0.4989(9) 0.0463(4) 0.155(3) Uani 1 1 d . . . . .
C1B C 0.5971(8) 0.1178(8) 0.6117(4) 0.059(2) Uani 1 1 d . . . . .
H1B H 0.6249 0.0594 0.5885 0.071 Uiso 1 1 calc R U . . .
C8 C 0.7554(7) -0.0257(7) 0.4126(4) 0.055(2) Uani 1 1 d . . . . .
H8 H 0.7310 -0.0963 0.4303 0.066 Uiso 1 1 calc R U . . .
C8B C 0.4940(7) 0.2097(7) 0.4089(3) 0.0510(19) Uani 1 1 d . . . . .
H8B H 0.5251 0.1397 0.4263 0.061 Uiso 1 1 calc R U . . .
C2B C 0.6225(8) 0.1117(9) 0.6695(4) 0.070(3) Uani 1 1 d . . . . .
H2B H 0.6671 0.0484 0.6870 0.084 Uiso 1 1 calc R U . . .
C13 C 0.7124(7) 0.1137(7) 0.2671(3) 0.0508(19) Uani 1 1 d . . . . .
C13A C 0.7538(7) 0.5478(7) 0.2855(3) 0.0485(18) Uani 1 1 d . . . . .
C14 C 0.6231(7) 0.0421(7) 0.2323(3) 0.0490(18) Uani 1 1 d . . . . .
H14 H 0.5980 -0.0319 0.2465 0.059 Uiso 1 1 calc R U . . .
C14A C 0.7725(8) 0.6394(7) 0.2487(3) 0.056(2) Uani 1 1 d . . . . .
H14A H 0.7889 0.7177 0.2640 0.067 Uiso 1 1 calc R U . . .
F1B F 0.2526(8) 0.5955(9) 0.1778(3) 0.175(5) Uani 1 1 d . . . . .
C10B C 0.4381(6) 0.3237(7) 0.3255(3) 0.0465(18) Uani 1 1 d . . . . .
C15B C 0.4087(8) 0.4667(8) 0.1813(4) 0.057(2) Uani 1 1 d . . . . .
F5 F 0.2241(7) -0.1369(8) 0.1542(5) 0.167(4) Uani 1 1 d . . . . .
C15A C 0.7679(9) 0.6187(8) 0.1905(4) 0.066(2) Uani 1 1 d . . . . .
C9 C 0.7201(7) -0.0122(7) 0.3550(3) 0.0515(19) Uani 1 1 d . . . . .
H9 H 0.6704 -0.0733 0.3329 0.062 Uiso 1 1 calc R U . . .
C12 C 0.8629(8) 0.1602(8) 0.4193(4) 0.064(2) Uani 1 1 d . . . . .
H12 H 0.9140 0.2204 0.4415 0.077 Uiso 1 1 calc R U . . .
C13B C 0.4508(7) 0.3469(7) 0.2653(3) 0.0492(19) Uani 1 1 d . . . . .
C3B C 0.5846(8) 0.1961(8) 0.7035(4) 0.062(2) Uani 1 1 d . . . . .
H3B H 0.6061 0.1937 0.7445 0.075 Uiso 1 1 calc R U . . .
F4A F 0.6473(7) 0.7367(10) 0.1124(4) 0.169(5) Uani 1 1 d . . . . .
C11 C 0.8276(7) 0.1740(8) 0.3616(4) 0.058(2) Uani 1 1 d . . . . .
H11 H 0.8537 0.2440 0.3440 0.069 Uiso 1 1 calc R U . . .
C6B C 0.5319(7) 0.2069(7) 0.5860(3) 0.0491(19) Uani 1 1 d . . . . .
F1A F 0.9569(13) 0.705(3) 0.1516(9) 0.119(10) Uani 0.5 1 d . . P A 1
C16B C 0.3270(9) 0.5514(10) 0.1467(4) 0.074(3) Uani 1 1 d D U . . .
F7 F 0.1320(7) 0.0107(9) 0.1328(5) 0.169(4) Uani 1 1 d . . . . .
C17 C 0.3390(9) 0.0374(9) 0.1524(5) 0.079(3) Uani 1 1 d . . . . .
C16 C 0.4664(9) -0.0075(8) 0.1458(4) 0.067(2) Uani 1 1 d . . . . .
C1S C 0.5474(11) 0.3042(12) 0.0399(5) 0.098(4) Uani 1 1 d . . . . .
H1SA H 0.4764 0.2750 0.0576 0.118 Uiso 1 1 calc R U . . .
H1SB H 0.5181 0.3629 0.0104 0.118 Uiso 1 1 calc R U . . .
F6 F 0.2292(10) -0.0636(12) 0.0742(5) 0.210(6) Uani 1 1 d . . . . .
F5A F 0.9168(17) 0.8486(15) 0.0624(6) 0.220(7) Uani 1 1 d . . . . .
F3A F 0.771(2) 0.6489(9) 0.0694(5) 0.279(10) Uani 1 1 d . . . . .
C2S C 0.5944(15) 0.2094(14) 0.0133(6) 0.141(6) Uani 1 1 d . . . . .
H2SA H 0.6580 0.2398 -0.0082 0.211 Uiso 1 1 calc R U . . .
H2SB H 0.5274 0.1672 -0.0134 0.211 Uiso 1 1 calc R U . . .
H2SC H 0.6305 0.1553 0.0431 0.211 Uiso 1 1 calc R U . . .
F6A F 0.7422(16) 0.8406(15) 0.0236(6) 0.297(10) Uani 1 1 d . . . . .
C01S C 0.9285(14) 0.2325(14) 0.1512(6) 0.123(5) Uani 1 1 d . . . . .
H01A H 0.8967 0.1591 0.1675 0.12(5) Uiso 1 1 calc R . . . .
H01B H 1.0150 0.2488 0.1708 0.142 Uiso 1 1 calc R U . . .
C17B C 0.2501(16) 0.4930(15) 0.0903(6) 0.148(6) Uani 1 1 d D U . . .
C18 C 0.2316(14) -0.0416(14) 0.1268(9) 0.131(6) Uani 1 1 d . . . . .
C02S C 0.9282(14) 0.2120(14) 0.0900(6) 0.139(6) Uani 1 1 d . . . . .
H02A H 0.8530 0.2411 0.0673 0.209 Uiso 1 1 calc R U . . .
H02B H 0.9308 0.1272 0.0824 0.209 Uiso 1 1 calc R U . . .
H02C H 1.0006 0.2540 0.0789 0.209 Uiso 1 1 calc R U . . .
C18A C 0.803(4) 0.848(3) 0.0694(8) 0.195(14) Uani 1 1 d . . . . .
C16A C 0.819(2) 0.7192(10) 0.1576(5) 0.179(11) Uani 1 1 d D U . . .
F7A F 0.813(3) 0.9367(11) 0.0967(8) 0.313(12) Uani 1 1 d . . . . .
C17A C 0.758(2) 0.7464(14) 0.1033(7) 0.168(9) Uani 1 1 d D U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
N N 0.0061 0.0033 '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'
Yb Yb -0.3850 5.5486 '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_publ_flag
F5B C18B F6B 118(3) ?
F5B C18B F7B 127(2) ?
F6B C18B F7B 112.4(15) ?
F5B C18B C17B 92.2(18) ?
F6B C18B C17B 85.0(17) ?
F7B C18B C17B 74.0(12) ?
O1A Yb01 O2B 93.6(2) y
O1A Yb01 O2 143.5(2) ?
O2B Yb01 O2 99.2(2) ?
O1A Yb01 O1B 74.0(2) y
O2B Yb01 O1B 73.0(2) ?
O2 Yb01 O1B 77.3(2) ?
O1A Yb01 O1 77.8(2) ?
O2B Yb01 O1 147.1(2) y
O2 Yb01 O1 73.0(2) ?
O1B Yb01 O1 74.1(2) y
O1A Yb01 O2A 71.5(2) ?
O2B Yb01 O2A 78.1(2) ?
O2 Yb01 O2A 144.6(2) y
O1B Yb01 O2A 132.8(2) ?
O1 Yb01 O2A 126.8(2) y
O1A Yb01 O01S 97.8(2) ?
O2B Yb01 O01S 140.0(2) ?
O2 Yb01 O01S 94.0(2) y
O1B Yb01 O01S 147.0(2) ?
O1 Yb01 O01S 72.9(2) y
O2A Yb01 O01S 69.6(2) ?
O1A Yb01 O1S 140.6(2) ?
O2B Yb01 O1S 73.2(2) ?
O2 Yb01 O1S 75.8(2) ?
O1B Yb01 O1S 132.2(2) ?
O1 Yb01 O1S 131.9(2) ?
O2A Yb01 O1S 69.6(2) ?
O01S Yb01 O1S 73.8(2) ?
O1A Yb01 C15B 83.1(2) ?
O2B Yb01 C15B 16.6(2) ?
O2 Yb01 C15B 100.3(2) ?
O1B Yb01 C15B 57.7(2) ?
O1 Yb01 C15B 131.4(2) ?
O2A Yb01 C15B 86.9(2) ?
O01S Yb01 C15B 154.6(3) ?
O1S Yb01 C15B 89.4(2) ?
C13B O1B Yb01 131.2(5) ?
C13 O1 Yb01 130.0(5) ?
C1S O1S Yb01 127.5(6) ?
C1S O1S H1S 109.5 ?
Yb01 O1S H1S 87.6 ?
C15 O2 Yb01 127.8(5) ?
C13A O1A Yb01 143.4(5) ?
C15A O2A Yb01 132.6(5) ?
N2A N1A C6A 114.6(6) ?
C15B O2B Yb01 132.8(5) ?
N1A N2A C7A 112.9(6) ?
N1 N2 C7 114.0(7) ?
N2 N1 C6 113.1(7) ?
N1B N2B C7B 114.2(6) ?
C8A C7A C12A 120.7(7) ?
C8A C7A N2A 116.6(7) ?
C12A C7A N2A 122.7(7) ?
C5A C6A C1A 119.8(7) ?
C5A C6A N1A 115.6(7) ?
C1A C6A N1A 124.6(7) ?
N2B N1B C6B 114.3(7) ?
C5 C6 C1 119.1(8) ?
C5 C6 N1 125.3(7) ?
C1 C6 N1 115.4(8) ?
O2 C15 C14 129.9(8) ?
O2 C15 C16 111.6(7) ?
C14 C15 C16 118.4(8) ?
C7A C12A C11A 119.4(7) ?
C7A C12A H12A 120.3 ?
C11A C12A H12A 120.3 ?
C2 C3 C4 120.3(9) ?
C2 C3 H3 119.8 ?
C4 C3 H3 119.8 ?
C10A C9A C8A 119.8(8) ?
C10A C9A H9A 120.1 ?
C8A C9A H9A 120.1 ?
C11B C12B C7B 120.1(7) ?
C11B C12B H12B 119.9 ?
C7B C12B H12B 119.9 ?
C4A C3A C2A 120.1(8) ?
C4A C3A H3A 120.0 ?
C2A C3A H3A 120.0 ?
C01S O01S Yb01 136.4(9) ?
C01S O01S H01S 109.5 ?
Yb01 O01S H01S 65.7 ?
C11A C10A C9A 119.0(7) ?
C11A C10A C13A 116.9(7) ?
C9A C10A C13A 124.0(7) ?
C4 C5 C6 120.4(8) ?
C4 C5 H5 119.8 ?
C6 C5 H5 119.8 ?
C2A C1A C6A 119.6(7) ?
C2A C1A H1A 120.2 ?
C6A C1A H1A 120.2 ?
C12 C7 C8 118.7(8) ?
C12 C7 N2 115.0(7) ?
C8 C7 N2 126.3(7) ?
C8B C9B C10B 120.2(8) ?
C8B C9B H9B 119.9 ?
C10B C9B H9B 119.9 ?
C1A C2A C3A 120.2(8) ?
C1A C2A H2A 119.9 ?
C3A C2A H2A 119.9 ?
C5 C4 C3 120.2(9) ?
C5 C4 H4 119.9 ?
C3 C4 H4 119.9 ?
C9 C10 C11 117.4(7) ?
C9 C10 C13 124.7(8) ?
C11 C10 C13 117.7(8) ?
C10A C11A C12A 120.8(7) ?
C10A C11A H11A 119.6 ?
C12A C11A H11A 119.6 ?
C12B C7B C8B 119.9(7) ?
C12B C7B N2B 115.0(7) ?
C8B C7B N2B 125.0(7) ?
C12B C11B C10B 120.5(7) ?
C12B C11B H11B 119.7 ?
C10B C11B H11B 119.7 ?
C3 C2 C1 120.6(9) ?
C3 C2 H2 119.7 ?
C1 C2 H2 119.7 ?
C7A C8A C9A 120.3(7) ?
C7A C8A H8A 119.8 ?
C9A C8A H8A 119.8 ?
C3A C4A C5A 120.6(8) ?
C3A C4A H4A 119.7 ?
C5A C4A H4A 119.7 ?
C5B C4B C3B 119.4(9) ?
C5B C4B H4B 120.3 ?
C3B C4B H4B 120.3 ?
C2 C1 C6 119.3(9) ?
C2 C1 H1 120.3 ?
C6 C1 H1 120.3 ?
C15B C14B C13B 121.2(8) ?
C15B C14B H14B 119.4 ?
C13B C14B H14B 119.4 ?
C4B C5B C6B 120.4(8) ?
C4B C5B H5B 119.8 ?
C6B C5B H5B 119.8 ?
C4A C5A C6A 119.7(8) ?
C4A C5A H5A 120.1 ?
C6A C5A H5A 120.1 ?
C2B C1B C6B 120.3(9) ?
C2B C1B H1B 119.8 ?
C6B C1B H1B 119.8 ?
C9 C8 C7 120.5(8) ?
C9 C8 H8 119.8 ?
C7 C8 H8 119.8 ?
C9B C8B C7B 120.1(8) ?
C9B C8B H8B 119.9 ?
C7B C8B H8B 119.9 ?
C1B C2B C3B 120.5(9) ?
C1B C2B H2B 119.7 ?
C3B C2B H2B 119.7 ?
O1 C13 C14 121.1(7) ?
O1 C13 C10 116.8(7) ?
C14 C13 C10 121.9(8) ?
O1A C13A C14A 121.3(7) ?
O1A C13A C10A 116.1(7) ?
C14A C13A C10A 122.6(7) ?
C15 C14 C13 122.4(8) ?
C15 C14 H14 118.8 ?
C13 C14 H14 118.8 ?
C15A C14A C13A 121.0(8) ?
C15A C14A H14A 119.5 ?
C13A C14A H14A 119.5 ?
C9B C10B C11B 119.0(7) ?
C9B C10B C13B 119.0(7) ?
C11B C10B C13B 121.4(7) ?
O2B C15B C14B 128.6(8) ?
O2B C15B C16B 112.4(8) ?
C14B C15B C16B 119.1(8) ?
C14B C15B Yb01 98.2(5) ?
C16B C15B Yb01 142.4(6) ?
O2A C15A C14A 127.8(8) ?
O2A C15A C16A 115.3(8) ?
C14A C15A C16A 115.8(9) ?
C8 C9 C10 121.4(8) ?
C8 C9 H9 119.3 ?
C10 C9 H9 119.3 ?
C7 C12 C11 120.9(8) ?
C7 C12 H12 119.5 ?
C11 C12 H12 119.5 ?
O1B C13B C14B 121.2(7) ?
O1B C13B C10B 117.6(7) ?
C14B C13B C10B 121.2(7) ?
C2B C3B C4B 119.3(8) ?
C2B C3B H3B 120.3 ?
C4B C3B H3B 120.3 ?
C12 C11 C10 121.1(8) ?
C12 C11 H11 119.4 ?
C10 C11 H11 119.4 ?
C1B C6B C5B 119.9(8) ?
C1B C6B N1B 115.0(7) ?
C5B C6B N1B 125.1(7) ?
F1B C16B F2B 105.9(10) ?
F1B C16B C15B 110.8(8) ?
F2B C16B C15B 111.3(8) ?
F1B C16B C17B 109.4(11) ?
F2B C16B C17B 106.7(9) ?
C15B C16B C17B 112.4(10) ?
F4 C17 F3 108.9(10) ?
F4 C17 C18 109.4(9) ?
F3 C17 C18 107.8(12) ?
F4 C17 C16 106.2(9) ?
F3 C17 C16 109.5(7) ?
C18 C17 C16 114.9(11) ?
F2 C16 F1 106.2(7) ?
F2 C16 C15 110.4(8) ?
F1 C16 C15 112.7(7) ?
F2 C16 C17 111.1(8) ?
F1 C16 C17 105.7(8) ?
C15 C16 C17 110.6(8) ?
C2S C1S O1S 110.0(11) ?
C2S C1S H1SA 109.7 ?
O1S C1S H1SA 109.7 ?
C2S C1S H1SB 109.7 ?
O1S C1S H1SB 109.7 ?
H1SA C1S H1SB 108.2 ?
C1S C2S H2SA 109.5 ?
C1S C2S H2SB 109.5 ?
H2SA C2S H2SB 109.5 ?
C1S C2S H2SC 109.5 ?
H2SA C2S H2SC 109.5 ?
H2SB C2S H2SC 109.5 ?
O01S C01S C02S 115.3(11) ?
O01S C01S H01A 108.4 ?
C02S C01S H01A 108.4 ?
O01S C01S H01B 108.4 ?
C02S C01S H01B 108.4 ?
H01A C01S H01B 107.5 ?
F3B C17B F4B 88.7(13) ?
F3B C17B C18B 106.8(13) ?
F4B C17B C18B 111.4(15) ?
F3B C17B C16B 114.3(10) ?
F4B C17B C16B 104.2(11) ?
C18B C17B C16B 125.2(16) ?
F6 C18 F5 110.1(16) ?
F6 C18 F7 109.1(13) ?
F5 C18 F7 104.1(17) ?
F6 C18 C17 112.6(17) ?
F5 C18 C17 112.8(12) ?
F7 C18 C17 107.7(13) ?
C01S C02S H02A 109.5 ?
C01S C02S H02B 109.5 ?
H02A C02S H02B 109.5 ?
C01S C02S H02C 109.5 ?
H02A C02S H02C 109.5 ?
H02B C02S H02C 109.5 ?
F6A C18A F7A 121(5) ?
F6A C18A F5A 107(3) ?
F7A C18A F5A 97(3) ?
F6A C18A C17A 105.5(18) ?
F7A C18A C17A 111(2) ?
F5A C18A C17A 116(3) ?
F2A C16A C17A 114.0(14) ?
C17A C16A F2AA 87.9(14) ?
C17A C16A F1AA 82.6(14) ?
F2AA C16A F1AA 143.7(17) ?
F2A C16A C15A 121.1(12) ?
C17A C16A C15A 119.5(16) ?
F2AA C16A C15A 105.6(12) ?
F1AA C16A C15A 109.6(13) ?
F2A C16A F1A 72(2) ?
C17A C16A F1A 106.7(15) ?
C15A C16A F1A 112.2(14) ?
F4A C17A C16A 99.6(16) ?
F4A C17A F3A 105.9(19) ?
C16A C17A F3A 103.7(14) ?
F4A C17A C18A 122(2) ?
C16A C17A C18A 121(2) ?
F3A C17A C18A 102.6(18) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
F1AA C16A 1.51(3) ?
F2AA C16A 1.430(15) ?
F2A C16A 1.317(19) ?
C18B F5B 1.28(2) ?
C18B F6B 1.36(2) ?
C18B F7B 1.47(3) ?
C18B C17B 1.56(3) ?
Yb01 O1A 2.210(6) y
Yb01 O2B 2.218(6) y
Yb01 O2 2.226(5) y
Yb01 O1B 2.259(5) y
Yb01 O1 2.283(5) y
Yb01 O2A 2.294(6) ?
Yb01 O01S 2.363(7) y
Yb01 O1S 2.375(6) y
Yb01 C15B 3.194(9) ?
O1B C13B 1.258(9) ?
O1 C13 1.259(9) ?
O1S C1S 1.448(12) ?
O1S H1S 0.8400 ?
F1 C16 1.336(10) ?
O2 C15 1.241(10) ?
O1A C13A 1.229(9) ?
O2A C15A 1.259(11) ?
N1A N2A 1.233(9) ?
N1A C6A 1.399(10) ?
O2B C15B 1.241(10) ?
N2A C7A 1.421(9) ?
F2 C16 1.322(10) ?
N2 N1 1.231(9) ?
N2 C7 1.413(10) ?
N1 C6 1.408(10) ?
N2B N1B 1.226(8) ?
N2B C7B 1.418(10) ?
C7A C8A 1.342(11) ?
C7A C12A 1.360(11) ?
F2B C16B 1.307(11) ?
C6A C5A 1.365(11) ?
C6A C1A 1.365(11) ?
F3 C17 1.317(12) ?
N1B C6B 1.393(10) ?
F3B C17B 1.439(17) ?
C6 C5 1.368(11) ?
C6 C1 1.389(11) ?
C15 C14 1.339(11) ?
C15 C16 1.526(12) ?
C12A C11A 1.375(11) ?
C12A H12A 0.9500 ?
C3 C2 1.353(13) ?
C3 C4 1.357(12) ?
C3 H3 0.9500 ?
C9A C10A 1.370(10) ?
C9A C8A 1.384(11) ?
C9A H9A 0.9500 ?
C12B C11B 1.341(10) ?
C12B C7B 1.369(10) ?
C12B H12B 0.9500 ?
C3A C4A 1.337(12) ?
C3A C2A 1.364(12) ?
C3A H3A 0.9500 ?
O01S C01S 1.351(13) ?
O01S H01S 0.8400 ?
C10A C11A 1.366(11) ?
C10A C13A 1.469(10) ?
C5 C4 1.355(12) ?
C5 H5 0.9500 ?
C1A C2A 1.362(11) ?
C1A H1A 0.9500 ?
C7 C12 1.355(11) ?
C7 C8 1.374(11) ?
C9B C8B 1.355(11) ?
C9B C10B 1.374(11) ?
C9B H9B 0.9500 ?
C2A H2A 0.9500 ?
F4 C17 1.309(11) ?
C4 H4 0.9500 ?
C10 C9 1.374(11) ?
C10 C11 1.376(11) ?
C10 C13 1.459(11) ?
C11A H11A 0.9500 ?
C7B C8B 1.375(11) ?
C11B C10B 1.390(10) ?
C11B H11B 0.9500 ?
C2 C1 1.361(13) ?
C2 H2 0.9500 ?
C8A H8A 0.9500 ?
C4A C5A 1.364(12) ?
C4A H4A 0.9500 ?
C4B C5B 1.355(11) ?
C4B C3B 1.374(12) ?
C4B H4B 0.9500 ?
C1 H1 0.9500 ?
C14B C15B 1.364(11) ?
C14B C13B 1.385(11) ?
C14B H14B 0.9500 ?
C5B C6B 1.360(11) ?
C5B H5B 0.9500 ?
C5A H5A 0.9500 ?
F4B C17B 1.55(2) ?
C1B C2B 1.338(12) ?
C1B C6B 1.358(11) ?
C1B H1B 0.9500 ?
C8 C9 1.351(11) ?
C8 H8 0.9500 ?
C8B H8B 0.9500 ?
C2B C3B 1.370(13) ?
C2B H2B 0.9500 ?
C13 C14 1.383(11) ?
C13A C14A 1.383(11) ?
C14 H14 0.9500 ?
C14A C15A 1.376(12) ?
C14A H14A 0.9500 ?
F1B C16B 1.304(11) ?
C10B C13B 1.466(10) ?
C15B C16B 1.501(12) ?
F5 C18 1.266(17) ?
C15A C16A 1.517(15) ?
C9 H9 0.9500 ?
C12 C11 1.356(12) ?
C12 H12 0.9500 ?
C3B H3B 0.9500 ?
F4A C17A 1.27(2) ?
C11 H11 0.9500 ?
F1A C16A 1.57(3) ?
C16B C17B 1.562(14) ?
F7 C18 1.305(18) ?
C17 C18 1.477(17) ?
C17 C16 1.554(14) ?
C1S C2S 1.406(17) ?
C1S H1SA 0.9900 ?
C1S H1SB 0.9900 ?
F6 C18 1.25(2) ?
F5A C18A 1.29(4) ?
F3A C17A 1.386(18) ?
C2S H2SA 0.9800 ?
C2S H2SB 0.9800 ?
C2S H2SC 0.9800 ?
F6A C18A 1.16(2) ?
C01S C02S 1.451(17) ?
C01S H01A 0.9900 ?
C01S H01B 0.9900 ?
C02S H02A 0.9800 ?
C02S H02B 0.9800 ?
C02S H02C 0.9800 ?
C18A F7A 1.17(3) ?
C18A C17A 1.52(2) ?
C16A C17A 1.382(16) ?
