#------------------------------------------------------------------------------
#$Date: 2016-03-05 11:37:20 +0200 (Sat, 05 Mar 2016) $
#$Revision: 177793 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/77/7037757.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_7037757
loop_
_publ_author_name
'Li, Jia-Jia'
'Fan, Ting-Ting'
'Qu, Xiang-Long'
'Han, Hong-Liang'
'Li, Xia'
_publ_section_title
;
 Temperature-induced 1D lanthanide polymeric frameworks based on Lnn (n =
 2, 2, 4, 6) cores: synthesis, crystal structures and luminescence
 properties.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2924
_journal_page_last               2935
_journal_paper_doi               10.1039/c5dt04262c
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C75 H31 F20 N6 O21 Yb3'
_chemical_formula_weight         2251.18
_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   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-12-21 deposited with the CCDC.
2015-12-22 downloaded from the CCDC.
;
_cell_angle_alpha                94.0730(10)
_cell_angle_beta                 106.6590(10)
_cell_angle_gamma                106.2680(10)
_cell_formula_units_Z            2
_cell_length_a                   14.9051(8)
_cell_length_b                   15.1445(8)
_cell_length_c                   17.7458(9)
_cell_measurement_reflns_used    9138
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.77
_cell_measurement_theta_min      3.07
_cell_volume                     3633.8(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker 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  0.0471
_diffrn_reflns_av_unetI/netI     0.1067
_diffrn_reflns_laue_measured_fraction_full 0.987
_diffrn_reflns_laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            24922
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.571
_diffrn_reflns_theta_min         1.420
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.963
_exptl_absorpt_correction_T_max  0.432
_exptl_absorpt_correction_T_min  0.320
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.057
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2162
_exptl_crystal_size_max          0.402
_exptl_crystal_size_mid          0.248
_exptl_crystal_size_min          0.212
_refine_diff_density_max         1.771
_refine_diff_density_min         -1.056
_refine_diff_density_rms         0.228
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1172
_refine_ls_number_reflns         16387
_refine_ls_number_restraints     678
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0942
_refine_ls_R_factor_gt           0.0576
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0550P)²+0.0200P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1174
_refine_ls_wR_factor_ref         0.1447
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10986
_reflns_number_total             16387
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt04262c2.cif
_cod_data_source_block           9
_cod_depositor_comments
'Adding full bibliography for 7037751--7037761.cif.'
_cod_database_code               7037757
_audit_block_doi                 10.5517/cc14bpw1
_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.
;
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
Yb1 Yb -0.00678(3) 0.71099(3) 0.08984(2) 0.02379(11) Uani 1 1 d . . . . .
Yb2 Yb 0.35150(3) 0.68765(3) 0.29027(2) 0.02378(11) Uani 1 1 d . . . . .
Yb3 Yb 0.37150(3) 1.00552(3) 0.35369(2) 0.02048(10) Uani 1 1 d . . . . .
C1 C 0.4199(7) 1.1404(6) 0.2133(5) 0.031(2) Uani 1 1 d . U . . .
H1 H 0.4595 1.1033 0.2105 0.037 Uiso 1 1 calc R U . . .
C2 C 0.4199(8) 1.2114(7) 0.1661(6) 0.044(3) Uani 1 1 d . U . . .
H2 H 0.4620 1.2222 0.1355 0.053 Uiso 1 1 calc R U . . .
C3 C 0.3605(8) 1.2632(7) 0.1645(6) 0.043(3) Uani 1 1 d . U . . .
H3 H 0.3572 1.3067 0.1302 0.052 Uiso 1 1 calc R U . . .
C4 C 0.3018(7) 1.2505(7) 0.2169(6) 0.034(2) Uani 1 1 d . U . . .
C5 C 0.2383(7) 1.3029(7) 0.2205(6) 0.038(2) Uani 1 1 d . U . . .
H5 H 0.2366 1.3506 0.1904 0.045 Uiso 1 1 calc R U . . .
C6 C 0.1801(8) 1.2852(7) 0.2666(6) 0.041(3) Uani 1 1 d . U . . .
H6 H 0.1348 1.3172 0.2647 0.049 Uiso 1 1 calc R U . . .
C7 C 0.1869(7) 1.2179(7) 0.3188(6) 0.033(2) Uani 1 1 d . U . . .
C8 C 0.1335(8) 1.2034(8) 0.3741(6) 0.049(3) Uani 1 1 d . U . . .
H8 H 0.0910 1.2374 0.3767 0.058 Uiso 1 1 calc R U . . .
C9 C 0.1449(8) 1.1403(7) 0.4223(6) 0.045(3) Uani 1 1 d . U . . .
H9 H 0.1083 1.1282 0.4571 0.054 Uiso 1 1 calc R U . . .
C10 C 0.2125(7) 1.0931(7) 0.4199(6) 0.036(2) Uani 1 1 d . U . . .
H10 H 0.2220 1.0521 0.4559 0.043 Uiso 1 1 calc R U . . .
C11 C 0.2504(7) 1.1665(6) 0.3187(5) 0.028(2) Uani 1 1 d . U . . .
C12 C 0.3090(7) 1.1801(6) 0.2656(5) 0.029(2) Uani 1 1 d . U . . .
C17 C 0.5455(10) 0.4170(9) 0.3844(8) 0.073(4) Uani 1 1 d D U . . .
H17 H 0.5875 0.3821 0.3827 0.088 Uiso 1 1 calc R U . . .
C18 C 0.4733(8) 0.3857(8) 0.4156(7) 0.057(3) Uani 1 1 d D U . . .
H18 H 0.4693 0.3324 0.4391 0.069 Uiso 1 1 calc R U . . .
C25 C 0.0179(8) 0.8141(7) -0.0701(6) 0.044(3) Uani 1 1 d . U . . .
H25 H 0.0588 0.7775 -0.0698 0.053 Uiso 1 1 calc R U . . .
C26 C 0.0095(9) 0.8744(8) -0.1258(7) 0.055(3) Uani 1 1 d . U . . .
H26 H 0.0421 0.8766 -0.1634 0.066 Uiso 1 1 calc R U . . .
C27 C -0.0483(8) 0.9307(8) -0.1237(7) 0.049(3) Uani 1 1 d . U . . .
H27 H -0.0503 0.9748 -0.1574 0.058 Uiso 1 1 calc R U . . .
C28 C -0.1038(7) 0.9228(7) -0.0722(6) 0.037(2) Uani 1 1 d . U . . .
C29 C -0.1682(8) 0.9745(8) -0.0696(7) 0.051(3) Uani 1 1 d . U . . .
H29 H -0.1769 1.0150 -0.1061 0.062 Uiso 1 1 calc R U . . .
C30 C -0.2169(9) 0.9682(8) -0.0176(7) 0.051(3) Uani 1 1 d . U . . .
H30 H -0.2579 1.0046 -0.0177 0.062 Uiso 1 1 calc R U . . .
C31 C -0.2068(7) 0.9051(7) 0.0395(6) 0.037(2) Uani 1 1 d . U . . .
C32 C -0.2551(9) 0.8959(8) 0.0966(7) 0.055(3) Uani 1 1 d . U . . .
H32 H -0.2937 0.9334 0.1015 0.066 Uiso 1 1 calc R U . . .
C33 C -0.2447(9) 0.8309(8) 0.1453(7) 0.053(3) Uani 1 1 d . U . . .
H33 H -0.2792 0.8209 0.1817 0.064 Uiso 1 1 calc R U . . .
C34 C -0.1813(7) 0.7793(7) 0.1396(6) 0.036(2) Uani 1 1 d . U . . .
H34 H -0.1745 0.7355 0.1732 0.043 Uiso 1 1 calc R U . . .
C35 C -0.1446(7) 0.8523(6) 0.0384(6) 0.031(2) Uani 1 1 d . U . . .
C36 C -0.0927(7) 0.8579(6) -0.0192(5) 0.028(2) Uani 1 1 d . U . . .
C37 C 0.2311(7) 0.7599(6) 0.1229(5) 0.028(2) Uani 1 1 d . U . . .
C38 C 0.3146(6) 0.7957(6) 0.0889(5) 0.0233(19) Uani 1 1 d . U . . .
C39 C 0.3000(7) 0.7789(7) 0.0079(6) 0.034(2) Uani 1 1 d . U . . .
C40 C 0.3764(8) 0.8144(7) -0.0228(6) 0.041(3) Uani 1 1 d . U . . .
C41 C 0.4650(7) 0.8716(7) 0.0267(6) 0.036(2) Uani 1 1 d . U . . .
C42 C 0.4802(7) 0.8933(7) 0.1089(6) 0.032(2) Uani 1 1 d . U . . .
C43 C 0.4077(6) 0.8536(6) 0.1408(5) 0.0206(18) Uani 1 1 d . U . . .
C44 C 0.4307(6) 0.8772(6) 0.2312(5) 0.0238(19) Uani 1 1 d . U . . .
C45 C 0.5830(7) 1.1824(6) 0.4202(5) 0.029(2) Uani 1 1 d . U . . .
C46 C 0.6381(7) 1.1351(7) 0.3808(6) 0.0373(11) Uani 1 1 d . U . . .
C47 C 0.6874(8) 1.1765(7) 0.3307(6) 0.0381(11) Uani 1 1 d . U . . .
C48 C 0.7379(8) 1.1329(7) 0.2961(6) 0.0385(11) Uani 1 1 d . U . . .
C49 C 0.7484(8) 1.0489(7) 0.3150(6) 0.0382(11) Uani 1 1 d . U . . .
C50 C 0.6985(7) 1.0057(7) 0.3637(6) 0.0377(11) Uani 1 1 d . U . . .
C51 C 0.6457(7) 1.0483(7) 0.3984(6) 0.0371(11) Uani 1 1 d . U . . .
C52 C 0.5939(6) 0.9992(6) 0.4540(5) 0.0224(19) Uani 1 1 d . U . . .
C53 C 0.2344(6) 0.7845(6) 0.3523(5) 0.0242(19) Uani 1 1 d . U . . .
C54 C 0.1531(7) 0.8173(6) 0.3668(5) 0.027(2) Uani 1 1 d . U . . .
C55 C 0.1207(7) 0.7948(7) 0.4287(6) 0.037(2) Uani 1 1 d . U . . .
C56 C 0.0472(9) 0.8260(8) 0.4427(7) 0.050(3) Uani 1 1 d . U . . .
C57 C 0.0030(9) 0.8764(8) 0.3912(7) 0.049(3) Uani 1 1 d . U . . .
C58 C 0.0325(7) 0.8941(7) 0.3255(6) 0.036(2) Uani 1 1 d . U . . .
C59 C 0.1076(7) 0.8661(6) 0.3122(5) 0.027(2) Uani 1 1 d . U . . .
C60 C 0.1385(6) 0.8907(6) 0.2398(5) 0.0216(19) Uani 1 1 d . U . . .
C61 C -0.1948(7) 0.5169(7) 0.0167(6) 0.036(2) Uani 1 1 d . U . . .
C62 C -0.2999(7) 0.4722(6) 0.0172(5) 0.030(2) Uani 1 1 d . U . . .
C63 C -0.3215(8) 0.4680(7) 0.0877(6) 0.042(3) Uani 1 1 d . U . . .
C64 C -0.4148(9) 0.4255(8) 0.0894(7) 0.049(3) Uani 1 1 d . U . . .
C65 C -0.4898(8) 0.3870(8) 0.0211(7) 0.047(3) Uani 1 1 d . U . . .
C66 C -0.4716(7) 0.3897(7) -0.0520(6) 0.034(2) Uani 1 1 d . U . . .
C67 C -0.3770(7) 0.4312(6) -0.0558(5) 0.030(2) Uani 1 1 d . U . . .
C68 C -0.3561(7) 0.4357(7) -0.1340(6) 0.034(2) Uani 1 1 d . U . . .
C69 C -0.0071(7) 0.6091(6) 0.2102(5) 0.029(2) Uani 1 1 d . U . . .
F1 F 0.2147(4) 0.7232(5) -0.0440(3) 0.0508(17) Uani 1 1 d . U . . .
F2 F 0.3615(5) 0.7951(5) -0.1002(3) 0.065(2) Uani 1 1 d . U . . .
F3 F 0.5364(5) 0.9114(5) -0.0037(4) 0.065(2) Uani 1 1 d . U . . .
F4 F 0.5685(4) 0.9494(5) 0.1558(4) 0.0594(19) Uani 1 1 d . U . . .
F5 F 0.6811(5) 1.2595(5) 0.3102(4) 0.063(2) Uani 1 1 d . U . . .
F6 F 0.7834(6) 1.1733(6) 0.2451(5) 0.086(3) Uani 1 1 d . U . . .
F7 F 0.7984(6) 1.0062(6) 0.2819(5) 0.086(3) Uani 1 1 d . U . . .
F8 F 0.7090(5) 0.9235(4) 0.3827(4) 0.0540(17) Uani 1 1 d . U . . .
F9 F 0.1605(5) 0.7452(5) 0.4806(4) 0.0536(18) Uani 1 1 d . U . . .
F10 F 0.0188(6) 0.8082(6) 0.5078(5) 0.087(3) Uani 1 1 d . U . . .
F11 F -0.0692(6) 0.9065(6) 0.4044(5) 0.082(2) Uani 1 1 d . U . . .
F12 F -0.0128(4) 0.9438(4) 0.2755(4) 0.0504(17) Uani 1 1 d . U . . .
F13 F -0.2484(5) 0.5047(5) 0.1582(3) 0.069(2) Uani 1 1 d . U . . .
F14 F -0.4336(5) 0.4232(6) 0.1596(4) 0.079(3) Uani 1 1 d . U . . .
F15 F -0.5827(5) 0.3453(5) 0.0190(4) 0.071(2) Uani 1 1 d . U . . .
F16 F -0.5474(4) 0.3513(5) -0.1199(3) 0.0554(18) Uani 1 1 d . U . . .
N1 N 0.2645(5) 1.1032(5) 0.3686(4) 0.0208(16) Uani 1 1 d . . . . .
N2 N 0.3666(6) 1.1245(5) 0.2611(4) 0.0288(18) Uani 1 1 d . . . . .
N5 N -0.0315(6) 0.8074(5) -0.0168(4) 0.0299(18) Uani 1 1 d . . . . .
N6 N -0.1315(5) 0.7895(5) 0.0896(4) 0.0307(18) Uani 1 1 d . . . . .
O1 O 0.1464(5) 0.7499(5) 0.0777(4) 0.0346(16) Uani 1 1 d . . . . .
O2 O 0.2508(4) 0.7461(4) 0.1935(3) 0.0277(14) Uani 1 1 d . . . . .
O3 O 0.4583(4) 0.8215(4) 0.2729(3) 0.0239(14) Uani 1 1 d . . . . .
O4 O 0.4194(5) 0.9516(4) 0.2525(4) 0.0284(15) Uani 1 1 d . . . . .
O5 O 0.4955(4) 1.1359(4) 0.4117(4) 0.0288(15) Uani 1 1 d . . . . .
O6 O 0.6281(5) 1.2605(4) 0.4589(4) 0.0378(17) Uani 1 1 d . . . . .
O7 O 0.6482(4) 1.0051(4) 0.5234(3) 0.0292(15) Uani 1 1 d . . . . .
O8 O 0.5046(4) 0.9560(4) 0.4255(3) 0.0250(14) Uani 1 1 d . . . . .
O9 O 0.3108(4) 0.8469(4) 0.3492(4) 0.0291(15) Uani 1 1 d . . . . .
O10 O 0.2249(5) 0.7002(4) 0.3422(3) 0.0274(15) Uani 1 1 d . . . . .
O11 O 0.2196(4) 0.9493(4) 0.2503(4) 0.0298(15) Uani 1 1 d . . . . .
O12 O 0.0770(4) 0.8505(4) 0.1735(4) 0.0314(16) Uani 1 1 d . . . . .
O13 O -0.1552(4) 0.6001(4) 0.0489(4) 0.0380(17) Uani 1 1 d . . . . .
O14 O -0.1611(5) 0.4675(5) -0.0204(5) 0.052(2) Uani 1 1 d . . . . .
O15 O -0.3188(6) 0.5132(5) -0.1468(4) 0.049(2) Uani 1 1 d . . . . .
O16 O -0.3770(5) 0.3591(4) -0.1745(3) 0.0314(16) Uani 1 1 d . . . . .
O17 O -0.0351(5) 0.6777(5) 0.2105(4) 0.0385(17) Uani 1 1 d . . . . .
O18 O 0.0342(5) 0.5907(5) 0.1592(4) 0.0447(19) Uani 1 1 d . . . . .
O19 O -0.0049(5) 0.6116(4) -0.0175(4) 0.0368(17) Uani 1 1 d . . . . .
H19A H -0.0548 0.5575 -0.0303 0.055 Uiso 1 1 d R U . . .
H19B H 0.0514 0.5968 -0.0058 0.055 Uiso 1 1 d R U . . .
O20 O 0.4526(5) 0.7575(4) 0.4190(3) 0.0302(15) Uani 1 1 d . . . . .
H20A H 0.4208 0.7449 0.4535 0.045 Uiso 1 1 d R U . . .
H20B H 0.4730 0.8181 0.4218 0.045 Uiso 1 1 d R U . . .
O21 O 0.2118(5) 0.5544(4) 0.2255(4) 0.0329(16) Uani 1 1 d . . . . .
H21A H 0.2266 0.5162 0.1949 0.049 Uiso 1 1 d R U . . .
H21B H 0.1634 0.5712 0.1953 0.049 Uiso 1 1 d R U . . .
C19 C 0.4019(5) 0.4330(5) 0.4135(5) 0.052(3) Uani 1 1 d DG U . . .
C20 C 0.3288(6) 0.4046(4) 0.4489(4) 0.063(4) Uani 1 1 d G U . . .
H20 H 0.3231 0.3517 0.4730 0.076 Uiso 1 1 calc R U . . .
C21 C 0.2642(5) 0.4555(5) 0.4482(4) 0.068(4) Uani 1 1 d G U . . .
H21 H 0.2152 0.4365 0.4719 0.081 Uiso 1 1 calc R U . . .
C22 C 0.2726(5) 0.5347(5) 0.4122(4) 0.053(3) Uani 1 1 d G U . . .
H22 H 0.2294 0.5687 0.4118 0.063 Uiso 1 1 calc R U . . .
N4 N 0.3457(5) 0.5630(4) 0.3769(4) 0.047(2) Uani 1 1 d G . . . .
C23 C 0.4103(4) 0.5121(5) 0.3775(4) 0.042(3) Uani 1 1 d G U . . .
N3 N 0.4969(5) 0.6293(5) 0.3209(4) 0.045(2) Uani 1 1 d G . . . .
C13 C 0.5774(6) 0.6699(4) 0.2964(4) 0.062(3) Uani 1 1 d G U . . .
H13 H 0.5833 0.7261 0.2771 0.075 Uiso 1 1 calc R U . . .
C14 C 0.6490(5) 0.6266(6) 0.3005(5) 0.080(4) Uani 1 1 d G U . . .
H14 H 0.7029 0.6538 0.2841 0.096 Uiso 1 1 calc R U . . .
C15 C 0.6402(5) 0.5426(6) 0.3292(5) 0.064(4) Uani 1 1 d G U . . .
H15 H 0.6882 0.5136 0.3320 0.077 Uiso 1 1 calc R U . . .
C16 C 0.5598(6) 0.5020(4) 0.3538(5) 0.052(3) Uani 1 1 d DG U . . .
C24 C 0.4881(4) 0.5453(5) 0.3497(4) 0.044(3) Uani 1 1 d G U . . .
C70 C -0.0285(9) 0.5339(7) 0.2583(7) 0.034(4) Uani 0.685(11) 1 d G U P A 1
C71 C -0.0186(10) 0.4475(9) 0.2383(6) 0.050(5) Uani 0.685(11) 1 d G U P A 1
H71 H 0.0020 0.4364 0.1949 0.060 Uiso 0.685(11) 1 calc R U P A 1
C72 C -0.0397(10) 0.3777(6) 0.2833(8) 0.059(5) Uani 0.685(11) 1 d DG U P A 1
C73 C -0.0706(9) 0.3942(7) 0.3483(7) 0.056(5) Uani 0.685(11) 1 d DG U P A 1
C74 C -0.0804(10) 0.4807(9) 0.3682(6) 0.081(7) Uani 0.685(11) 1 d DG U P A 1
C75 C -0.0594(10) 0.5505(7) 0.3233(8) 0.063(5) Uani 0.685(11) 1 d DG U P A 1
F17 F -0.0357(10) 0.2932(8) 0.2625(11) 0.105(5) Uani 0.685(11) 1 d D U P A 1
F18 F -0.0924(10) 0.3271(11) 0.3923(9) 0.114(6) Uani 0.685(11) 1 d D U P A 1
F19 F -0.1158(12) 0.4939(12) 0.4280(7) 0.125(6) Uani 0.685(11) 1 d D U P A 1
F20 F -0.0813(10) 0.6294(8) 0.3413(7) 0.090(5) Uani 0.685(11) 1 d D U P A 1
C70A C -0.022(2) 0.5568(16) 0.2785(14) 0.036(9) Uani 0.315(11) 1 d G U P A 2
C71A C -0.056(2) 0.5892(14) 0.3369(17) 0.055(11) Uani 0.315(11) 1 d G U P A 2
H71A H -0.0674 0.6466 0.3370 0.066 Uiso 0.315(11) 1 calc R U P A 2
C72A C -0.073(2) 0.5359(19) 0.3950(14) 0.065(11) Uani 0.315(11) 1 d DG U P A 2
C73A C -0.0562(19) 0.4501(17) 0.3947(13) 0.050(9) Uani 0.315(11) 1 d DG U P A 2
C74A C -0.0224(18) 0.4177(12) 0.3364(14) 0.048(9) Uani 0.315(11) 1 d DG U P A 2
C75A C -0.0055(18) 0.4710(16) 0.2783(12) 0.042(8) Uani 0.315(11) 1 d DG U P A 2
F17A F -0.098(3) 0.569(2) 0.4560(17) 0.126(13) Uani 0.315(11) 1 d D U P A 2
F18A F -0.070(2) 0.403(2) 0.4543(17) 0.101(11) Uani 0.315(11) 1 d D U P A 2
F19A F -0.009(2) 0.3324(17) 0.333(2) 0.107(11) Uani 0.315(11) 1 d D U P A 2
F20A F 0.003(3) 0.423(2) 0.2139(16) 0.125(13) Uani 0.315(11) 1 d D U P A 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'
F F 0.0171 0.0103 '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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
O13 Yb1 O1 143.4(3) . .
O13 Yb1 O12 141.0(3) . .
O1 Yb1 O12 75.6(2) . .
O13 Yb1 O19 74.4(2) . .
O1 Yb1 O19 69.7(2) . .
O12 Yb1 O19 143.8(2) . .
O13 Yb1 O17 76.8(2) . .
O1 Yb1 O17 122.2(2) . .
O12 Yb1 O17 77.6(2) . .
O19 Yb1 O17 130.3(2) . .
O13 Yb1 O18 80.0(2) . .
O1 Yb1 O18 87.1(2) . .
O12 Yb1 O18 107.8(2) . .
O19 Yb1 O18 80.9(2) . .
O17 Yb1 O18 54.7(3) . .
O13 Yb1 N6 72.7(2) . .
O1 Yb1 N6 136.8(2) . .
O12 Yb1 N6 74.2(2) . .
O19 Yb1 N6 126.8(2) . .
O17 Yb1 N6 80.0(2) . .
O18 Yb1 N6 131.4(2) . .
O13 Yb1 N5 99.9(2) . .
O1 Yb1 N5 81.1(2) . .
O12 Yb1 N5 85.1(2) . .
O19 Yb1 N5 79.7(2) . .
O17 Yb1 N5 145.2(3) . .
O18 Yb1 N5 159.8(3) . .
N6 Yb1 N5 66.3(3) . .
O13 Yb1 C69 74.7(3) . .
O1 Yb1 C69 107.9(3) . .
O12 Yb1 C69 94.4(2) . .
O19 Yb1 C69 105.7(3) . .
O17 Yb1 C69 26.7(3) . .
O18 Yb1 C69 28.2(3) . .
N6 Yb1 C69 104.5(3) . .
N5 Yb1 C69 170.6(3) . .
O16 Yb2 O3 77.3(2) 2_565 .
O16 Yb2 O20 135.1(2) 2_565 .
O3 Yb2 O20 76.0(2) . .
O16 Yb2 O2 76.2(2) 2_565 .
O3 Yb2 O2 75.9(2) . .
O20 Yb2 O2 129.6(2) . .
O16 Yb2 O10 141.9(2) 2_565 .
O3 Yb2 O10 118.8(2) . .
O20 Yb2 O10 82.9(2) . .
O2 Yb2 O10 75.4(2) . .
O16 Yb2 O21 75.7(2) 2_565 .
O3 Yb2 O21 145.3(2) . .
O20 Yb2 O21 138.7(2) . .
O2 Yb2 O21 76.6(2) . .
O10 Yb2 O21 73.5(2) . .
O16 Yb2 N3 69.9(2) 2_565 .
O3 Yb2 N3 85.0(2) . .
O20 Yb2 N3 72.4(2) . .
O2 Yb2 N3 143.9(2) . .
O10 Yb2 N3 140.4(2) . .
O21 Yb2 N3 105.6(2) . .
O16 Yb2 N4 111.2(2) 2_565 .
O3 Yb2 N4 141.3(2) . .
O20 Yb2 N4 72.2(2) . .
O2 Yb2 N4 142.4(2) . .
O10 Yb2 N4 78.5(2) . .
O21 Yb2 N4 70.2(2) . .
N3 Yb2 N4 64.9(2) . .
O16 Yb2 O9 133.92(19) 2_565 .
O3 Yb2 O9 69.99(19) . .
O20 Yb2 O9 66.23(19) . .
O2 Yb2 O9 65.16(19) . .
O10 Yb2 O9 49.02(18) . .
O21 Yb2 O9 116.0(2) . .
N3 Yb2 O9 135.53(19) . .
N4 Yb2 O9 114.6(2) . .
O16 Yb2 C53 142.1(2) 2_565 .
O3 Yb2 C53 95.0(2) . .
O20 Yb2 C53 75.8(2) . .
O2 Yb2 C53 66.0(2) . .
O10 Yb2 C53 23.9(2) . .
O21 Yb2 C53 93.0(2) . .
N3 Yb2 C53 147.2(2) . .
N4 Yb2 C53 98.0(2) . .
O9 Yb2 C53 25.41(19) . .
O16 Yb2 C44 76.6(2) 2_565 .
O3 Yb2 C44 19.2(2) . .
O20 Yb2 C44 88.8(2) . .
O2 Yb2 C44 56.9(2) . .
O10 Yb2 C44 107.5(2) . .
O21 Yb2 C44 130.2(2) . .
N3 Yb2 C44 102.5(2) . .
N4 Yb2 C44 159.4(2) . .
O9 Yb2 C44 61.9(2) . .
C53 Yb2 C44 84.5(2) . .
O16 Yb2 H20B 131.1 2_565 .
O3 Yb2 H20B 61.1 . .
O20 Yb2 H20B 17.4 . .
O2 Yb2 H20B 113.9 . .
O10 Yb2 H20B 84.0 . .
O21 Yb2 H20B 152.0 . .
N3 Yb2 H20B 81.3 . .
N4 Yb2 H20B 89.5 . .
O9 Yb2 H20B 54.6 . .
C53 Yb2 H20B 70.4 . .
C44 Yb2 H20B 72.0 . .
O5 Yb3 O4 102.0(2) . .
O5 Yb3 O7 87.0(2) . 2_676
O4 Yb3 O7 149.3(2) . 2_676
O5 Yb3 O9 146.1(2) . .
O4 Yb3 O9 79.4(2) . .
O7 Yb3 O9 77.2(2) 2_676 .
O5 Yb3 O11 141.6(2) . .
O4 Yb3 O11 79.1(2) . .
O7 Yb3 O11 111.7(2) 2_676 .
O9 Yb3 O11 72.2(2) . .
O5 Yb3 O8 74.6(2) . .
O4 Yb3 O8 78.5(2) . .
O7 Yb3 O8 75.7(2) 2_676 .
O9 Yb3 O8 72.5(2) . .
O11 Yb3 O8 141.0(2) . .
O5 Yb3 N1 84.4(2) . .
O4 Yb3 N1 136.2(2) . .
O7 Yb3 N1 73.4(2) 2_676 .
O9 Yb3 N1 118.3(2) . .
O11 Yb3 N1 70.6(2) . .
O8 Yb3 N1 143.2(2) . .
O5 Yb3 N2 71.0(2) . .
O4 Yb3 N2 75.1(2) . .
O7 Yb3 N2 135.1(2) 2_676 .
O9 Yb3 N2 139.4(2) . .
O11 Yb3 N2 72.3(2) . .
O8 Yb3 N2 130.5(2) . .
N1 Yb3 N2 66.1(2) . .
N2 C1 C2 122.9(10) . .
N2 C1 H1 118.6 . .
C2 C1 H1 118.6 . .
C3 C2 C1 121.1(11) . .
C3 C2 H2 119.5 . .
C1 C2 H2 119.5 . .
C2 C3 C4 118.6(10) . .
C2 C3 H3 120.7 . .
C4 C3 H3 120.7 . .
C5 C4 C12 120.2(9) . .
C5 C4 C3 122.8(9) . .
C12 C4 C3 117.0(10) . .
C6 C5 C4 121.1(10) . .
C6 C5 H5 119.5 . .
C4 C5 H5 119.5 . .
C5 C6 C7 120.9(11) . .
C5 C6 H6 119.5 . .
C7 C6 H6 119.5 . .
C11 C7 C8 117.6(9) . .
C11 C7 C6 119.7(9) . .
C8 C7 C6 122.7(10) . .
C9 C8 C7 119.4(11) . .
C9 C8 H8 120.3 . .
C7 C8 H8 120.3 . .
C8 C9 C10 119.4(11) . .
C8 C9 H9 120.3 . .
C10 C9 H9 120.3 . .
N1 C10 C9 123.9(9) . .
N1 C10 H10 118.1 . .
C9 C10 H10 118.1 . .
N1 C11 C7 123.7(9) . .
N1 C11 C12 116.1(8) . .
C7 C11 C12 120.2(8) . .
N2 C12 C4 121.9(9) . .
N2 C12 C11 120.3(8) . .
C4 C12 C11 117.7(9) . .
C18 C17 C16 121.6(13) . .
C18 C17 H17 119.2 . .
C16 C17 H17 119.2 . .
C17 C18 C19 121.2(11) . .
C17 C18 H18 119.4 . .
C19 C18 H18 119.4 . .
N5 C25 C26 121.8(11) . .
N5 C25 H25 119.1 . .
C26 C25 H25 119.1 . .
C27 C26 C25 118.5(12) . .
C27 C26 H26 120.8 . .
C25 C26 H26 120.8 . .
C26 C27 C28 121.3(11) . .
C26 C27 H27 119.3 . .
C28 C27 H27 119.3 . .
C27 C28 C29 124.5(10) . .
C27 C28 C36 116.1(10) . .
C29 C28 C36 119.4(10) . .
C30 C29 C28 123.0(11) . .
C30 C29 H29 118.5 . .
C28 C29 H29 118.5 . .
C29 C30 C31 120.4(12) . .
C29 C30 H30 119.8 . .
C31 C30 H30 119.8 . .
C35 C31 C32 118.3(10) . .
C35 C31 C30 118.3(10) . .
C32 C31 C30 123.3(11) . .
C33 C32 C31 118.9(12) . .
C33 C32 H32 120.6 . .
C31 C32 H32 120.6 . .
C32 C33 C34 119.1(12) . .
C32 C33 H33 120.5 . .
C34 C33 H33 120.5 . .
N6 C34 C33 123.4(10) . .
N6 C34 H34 118.3 . .
C33 C34 H34 118.3 . .
N6 C35 C31 122.5(9) . .
N6 C35 C36 116.2(9) . .
C31 C35 C36 121.3(9) . .
N5 C36 C28 123.1(9) . .
N5 C36 C35 119.3(8) . .
C28 C36 C35 117.5(9) . .
O1 C37 O2 124.5(9) . .
O1 C37 C38 116.1(8) . .
O2 C37 C38 119.4(8) . .
C39 C38 C43 119.3(8) . .
C39 C38 C37 121.5(8) . .
C43 C38 C37 119.0(8) . .
F1 C39 C38 122.3(9) . .
F1 C39 C40 116.6(9) . .
C38 C39 C40 121.0(9) . .
F2 C40 C41 120.3(10) . .
F2 C40 C39 120.0(9) . .
C41 C40 C39 119.7(10) . .
F3 C41 C40 119.8(9) . .
F3 C41 C42 119.9(9) . .
C40 C41 C42 120.3(10) . .
F4 C42 C43 120.7(8) . .
F4 C42 C41 118.6(9) . .
C43 C42 C41 120.6(9) . .
C42 C43 C38 118.9(8) . .
C42 C43 C44 117.8(7) . .
C38 C43 C44 123.2(8) . .
O4 C44 O3 128.7(8) . .
O4 C44 C43 113.7(7) . .
O3 C44 C43 117.6(8) . .
O4 C44 Yb2 124.9(6) . .
O3 C44 Yb2 37.6(4) . .
C43 C44 Yb2 106.6(5) . .
O6 C45 O5 126.5(10) . .
O6 C45 C46 117.4(9) . .
O5 C45 C46 116.1(8) . .
C47 C46 C51 117.7(10) . .
C47 C46 C45 122.5(9) . .
C51 C46 C45 119.6(9) . .
F5 C47 C48 117.7(10) . .
F5 C47 C46 120.4(10) . .
C48 C47 C46 121.7(10) . .
F6 C48 C47 121.0(10) . .
F6 C48 C49 118.1(10) . .
C47 C48 C49 120.8(10) . .
F7 C49 C48 121.1(10) . .
F7 C49 C50 120.5(9) . .
C48 C49 C50 118.1(11) . .
F8 C50 C49 118.2(10) . .
F8 C50 C51 120.0(9) . .
C49 C50 C51 121.6(10) . .
C50 C51 C46 119.7(10) . .
C50 C51 C52 119.9(9) . .
C46 C51 C52 120.4(10) . .
O8 C52 O7 127.0(8) . .
O8 C52 C51 117.7(7) . .
O7 C52 C51 115.3(8) . .
O10 C53 O9 122.4(9) . .
O10 C53 C54 120.4(8) . .
O9 C53 C54 117.1(8) . .
O10 C53 Yb2 50.7(5) . .
O9 C53 Yb2 72.7(5) . .
C54 C53 Yb2 165.4(6) . .
C55 C54 C59 120.5(9) . .
C55 C54 C53 120.5(8) . .
C59 C54 C53 119.0(8) . .
F9 C55 C54 122.0(10) . .
F9 C55 C56 117.4(10) . .
C54 C55 C56 120.5(10) . .
F10 C56 C57 119.3(11) . .
F10 C56 C55 120.5(10) . .
C57 C56 C55 120.2(11) . .
F11 C57 C56 120.4(11) . .
F11 C57 C58 120.9(10) . .
C56 C57 C58 118.7(12) . .
F12 C58 C59 120.8(9) . .
F12 C58 C57 117.4(10) . .
C59 C58 C57 121.7(9) . .
C58 C59 C54 118.2(9) . .
C58 C59 C60 118.9(8) . .
C54 C59 C60 122.9(9) . .
O11 C60 O12 125.3(8) . .
O11 C60 C59 118.7(7) . .
O12 C60 C59 115.9(7) . .
O13 C61 O14 127.8(10) . .
O13 C61 C62 115.8(9) . .
O14 C61 C62 116.3(9) . .
C63 C62 C67 118.9(9) . .
C63 C62 C61 121.3(9) . .
C67 C62 C61 119.7(9) . .
F13 C63 C64 118.2(10) . .
F13 C63 C62 119.7(9) . .
C64 C63 C62 122.1(10) . .
C65 C64 F14 119.0(11) . .
C65 C64 C63 120.5(12) . .
F14 C64 C63 120.5(10) . .
F15 C65 C64 123.1(11) . .
F15 C65 C66 117.2(9) . .
C64 C65 C66 119.6(11) . .
F16 C66 C67 119.7(9) . .
F16 C66 C65 118.9(9) . .
C67 C66 C65 121.4(9) . .
C66 C67 C62 117.5(9) . .
C66 C67 C68 122.2(8) . .
C62 C67 C68 120.2(8) . .
O15 C68 O16 129.6(10) . .
O15 C68 C67 116.3(9) . .
O16 C68 C67 114.1(8) . .
O17 C69 O18 120.8(9) . .
O17 C69 C70 125.0(10) . .
O18 C69 C70 113.7(9) . .
O17 C69 C70A 111.7(12) . .
O18 C69 C70A 127.5(12) . .
O17 C69 Yb1 59.9(5) . .
O18 C69 Yb1 61.4(5) . .
C70 C69 Yb1 164.4(7) . .
C70A C69 Yb1 170.3(11) . .
C10 N1 C11 115.9(8) . .
C10 N1 Yb3 123.9(6) . .
C11 N1 Yb3 120.0(6) . .
C1 N2 C12 118.3(8) . .
C1 N2 Yb3 124.4(6) . .
C12 N2 Yb3 117.2(6) . .
C36 N5 C25 118.9(8) . .
C36 N5 Yb1 118.7(6) . .
C25 N5 Yb1 122.3(7) . .
C34 N6 C35 117.7(9) . .
C34 N6 Yb1 123.1(7) . .
C35 N6 Yb1 119.1(6) . .
C37 O1 Yb1 135.4(6) . .
C37 O2 Yb2 143.8(6) . .
C44 O3 Yb2 123.3(5) . .
C44 O4 Yb3 134.4(6) . .
C45 O5 Yb3 146.6(6) . .
C52 O7 Yb3 136.6(6) . 2_676
C52 O8 Yb3 130.3(5) . .
C53 O9 Yb3 140.8(6) . .
C53 O9 Yb2 81.9(5) . .
Yb3 O9 Yb2 135.5(3) . .
C53 O10 Yb2 105.5(6) . .
C60 O11 Yb3 136.2(5) . .
C60 O12 Yb1 145.9(5) . .
C61 O13 Yb1 140.4(7) . .
C68 O16 Yb2 133.2(6) . 2_565
C69 O17 Yb1 93.4(6) . .
C69 O18 Yb1 90.4(6) . .
Yb1 O19 H19A 112.1 . .
Yb1 O19 H19B 111.3 . .
H19A O19 H19B 106.9 . .
Yb2 O20 H20A 111.2 . .
Yb2 O20 H20B 110.0 . .
H20A O20 H20B 108.0 . .
Yb2 O21 H21A 110.8 . .
Yb2 O21 H21B 110.4 . .
H21A O21 H21B 108.0 . .
C20 C19 C23 120.0 . .
C20 C19 C18 122.4(7) . .
C23 C19 C18 117.5(7) . .
C21 C20 C19 120.0 . .
C21 C20 H20 120.0 . .
C19 C20 H20 120.0 . .
C20 C21 C22 120.0 . .
C20 C21 H21 120.0 . .
C22 C21 H21 120.0 . .
C21 C22 N4 120.0 . .
C21 C22 H22 120.0 . .
N4 C22 H22 120.0 . .
C23 N4 C22 120.0 . .
C23 N4 Yb2 116.1(4) . .
C22 N4 Yb2 123.1(4) . .
C24 C23 N4 119.7(6) . .
C24 C23 C19 120.0(6) . .
N4 C23 C19 120.0 . .
C13 N3 C24 120.0 . .
C13 N3 Yb2 120.7(4) . .
C24 N3 Yb2 118.2(4) . .
C14 C13 N3 120.0 . .
C14 C13 H13 120.0 . .
N3 C13 H13 120.0 . .
C15 C14 C13 120.0 . .
C15 C14 H14 120.0 . .
C13 C14 H14 120.0 . .
C14 C15 C16 120.0 . .
C14 C15 H15 120.0 . .
C16 C15 H15 120.0 . .
C24 C16 C15 120.0 . .
C24 C16 C17 116.4(8) . .
C15 C16 C17 123.6(8) . .
C23 C24 C16 123.0(6) . .
C23 C24 N3 116.9(6) . .
C16 C24 N3 120.0 . .
C71 C70 C75 120.0 . .
C71 C70 C69 120.6(9) . .
C75 C70 C69 119.4(9) . .
C70 C71 C72 120.0 . .
C70 C71 H71 120.0 . .
C72 C71 H71 120.0 . .
F17 C72 C73 119.2(11) . .
F17 C72 C71 120.7(11) . .
C73 C72 C71 120.0 . .
F18 C73 C72 121.0(12) . .
F18 C73 C74 119.0(12) . .
C72 C73 C74 120.0 . .
F19 C74 C75 120.6(12) . .
F19 C74 C73 119.3(12) . .
C75 C74 C73 120.0 . .
F20 C75 C74 116.2(10) . .
F20 C75 C70 123.4(10) . .
C74 C75 C70 120.0 . .
C71A C70A C75A 120.0 . .
C71A C70A C69 123.0(17) . .
C75A C70A C69 116.9(17) . .
C70A C71A C72A 120.0 . .
C70A C71A H71A 120.0 . .
C72A C71A H71A 120.0 . .
F17A C72A C71A 121(2) . .
F17A C72A C73A 119(2) . .
C71A C72A C73A 120.0 . .
F18A C73A C74A 122(2) . .
F18A C73A C72A 118(2) . .
C74A C73A C72A 120.0 . .
F19A C74A C73A 121(2) . .
F19A C74A C75A 119(2) . .
C73A C74A C75A 120.0 . .
F20A C75A C74A 114(2) . .
F20A C75A C70A 124(2) . .
C74A C75A C70A 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Yb1 O13 2.251(6) .
Yb1 O1 2.270(6) .
Yb1 O12 2.290(6) .
Yb1 O19 2.355(6) .
Yb1 O17 2.360(6) .
Yb1 O18 2.391(6) .
Yb1 N6 2.470(8) .
Yb1 N5 2.479(7) .
Yb1 C69 2.723(9) .
Yb2 O16 2.292(6) 2_565
Yb2 O3 2.302(6) .
Yb2 O20 2.323(5) .
Yb2 O2 2.338(6) .
Yb2 O10 2.370(6) .
Yb2 O21 2.382(6) .
Yb2 N3 2.498(5) .
Yb2 N4 2.516(5) .
Yb2 O9 2.846(6) .
Yb2 C53 2.952(9) .
Yb2 C44 3.158(8) .
Yb2 H20B 2.7479 .
Yb3 O5 2.225(6) .
Yb3 O4 2.293(6) .
Yb3 O7 2.294(6) 2_676
Yb3 O9 2.304(6) .
Yb3 O11 2.352(6) .
Yb3 O8 2.375(6) .
Yb3 N1 2.512(7) .
Yb3 N2 2.525(7) .
C1 N2 1.309(11) .
C1 C2 1.409(13) .
C1 H1 0.9300 .
C2 C3 1.334(15) .
C2 H2 0.9300 .
C3 C4 1.436(14) .
C3 H3 0.9300 .
C4 C5 1.408(14) .
C4 C12 1.426(12) .
C5 C6 1.343(14) .
C5 H5 0.9300 .
C6 C7 1.430(13) .
C6 H6 0.9300 .
C7 C11 1.384(13) .
C7 C8 1.423(14) .
C8 C9 1.341(14) .
C8 H8 0.9300 .
C9 C10 1.397(15) .
C9 H9 0.9300 .
C10 N1 1.346(12) .
C10 H10 0.9300 .
C11 N1 1.368(10) .
C11 C12 1.447(13) .
C12 N2 1.375(12) .
C17 C18 1.336(13) .
C17 C16 1.417(11) .
C17 H17 0.9300 .
C18 C19 1.433(11) .
C18 H18 0.9300 .
C25 N5 1.349(13) .
C25 C26 1.395(14) .
C25 H25 0.9300 .
C26 C27 1.377(16) .
C26 H26 0.9300 .
C27 C28 1.388(15) .
C27 H27 0.9300 .
C28 C29 1.406(15) .
C28 C36 1.418(12) .
C29 C30 1.320(16) .
C29 H29 0.9300 .
C30 C31 1.448(14) .
C30 H30 0.9300 .
C31 C35 1.386(14) .
C31 C32 1.395(15) .
C32 C33 1.367(15) .
C32 H32 0.9300 .
C33 C34 1.404(15) .
C33 H33 0.9300 .
C34 N6 1.301(12) .
C34 H34 0.9300 .
C35 N6 1.377(11) .
C35 C36 1.442(13) .
C36 N5 1.338(12) .
C37 O1 1.247(10) .
C37 O2 1.250(10) .
C37 C38 1.519(12) .
C38 C39 1.384(12) .
C38 C43 1.419(11) .
C39 F1 1.339(10) .
C39 C40 1.391(14) .
C40 F2 1.324(12) .
C40 C41 1.360(13) .
C41 F3 1.342(11) .
C41 C42 1.411(13) .
C42 F4 1.338(10) .
C42 C43 1.371(12) .
C43 C44 1.535(12) .
C44 O4 1.234(10) .
C44 O3 1.240(9) .
C45 O6 1.224(10) .
C45 O5 1.256(10) .
C45 C46 1.504(14) .
C46 C47 1.386(14) .
C46 C51 1.400(13) .
C47 F5 1.352(11) .
C47 C48 1.367(15) .
C48 F6 1.360(12) .
C48 C49 1.378(13) .
C49 F7 1.335(12) .
C49 C50 1.381(14) .
C50 F8 1.351(11) .
C50 C51 1.385(14) .
C51 C52 1.530(13) .
C52 O8 1.240(10) .
C52 O7 1.245(9) .
C53 O10 1.239(10) .
C53 O9 1.279(10) .
C53 C54 1.510(13) .
C54 C55 1.349(13) .
C54 C59 1.396(12) .
C55 F9 1.342(11) .
C55 C56 1.384(15) .
C56 F10 1.361(13) .
C56 C57 1.373(15) .
C57 F11 1.350(13) .
C57 C58 1.378(15) .
C58 F12 1.358(11) .
C58 C59 1.375(13) .
C59 C60 1.520(12) .
C60 O11 1.237(9) .
C60 O12 1.250(9) .
C61 O13 1.245(11) .
C61 O14 1.255(12) .
C61 C62 1.526(13) .
C62 C63 1.379(14) .
C62 C67 1.421(12) .
C63 F13 1.356(11) .
C63 C64 1.369(15) .
C64 C65 1.347(15) .
C64 F14 1.354(13) .
C65 F15 1.340(12) .
C65 C66 1.401(14) .
C66 F16 1.348(10) .
C66 C67 1.398(13) .
C67 C68 1.508(13) .
C68 O15 1.218(11) .
C68 O16 1.230(11) .
C69 O17 1.224(11) .
C69 O18 1.286(12) .
C69 C70 1.489(11) .
C69 C70A 1.531(17) .
O7 Yb3 2.294(6) 2_676
O16 Yb2 2.292(6) 2_565
O19 H19A 0.9006 .
O19 H19B 0.8996 .
O20 H20A 0.8754 .
O20 H20B 0.8746 .
O21 H21A 0.8797 .
O21 H21B 0.8790 .
C19 C20 1.3900 .
C19 C23 1.3900 .
C20 C21 1.3900 .
C20 H20 0.9300 .
C21 C22 1.3900 .
C21 H21 0.9300 .
C22 N4 1.3900 .
C22 H22 0.9300 .
N4 C23 1.3900 .
C23 C24 1.371(7) .
N3 C13 1.3900 .
N3 C24 1.3900 .
C13 C14 1.3900 .
C13 H13 0.9300 .
C14 C15 1.3900 .
C14 H14 0.9300 .
C15 C16 1.3900 .
C15 H15 0.9300 .
C16 C24 1.3900 .
C70 C71 1.3900 .
C70 C75 1.3900 .
C71 C72 1.3900 .
C71 H71 0.9300 .
C72 F17 1.329(13) .
C72 C73 1.3900 .
C73 F18 1.351(10) .
C73 C74 1.3900 .
C74 F19 1.339(13) .
C74 C75 1.3900 .
C75 F20 1.365(13) .
C70A C71A 1.3900 .
C70A C75A 1.3900 .
C71A C72A 1.3900 .
C71A H71A 0.9300 .
C72A F17A 1.350(18) .
C72A C73A 1.3900 .
C73A F18A 1.348(17) .
C73A C74A 1.3900 .
C74A F19A 1.364(17) .
C74A C75A 1.3900 .
C75A F20A 1.370(19) .
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
C1 H1 O4 0.93 2.43 2.989(11) 118.3 .
C9 H9 F10 0.93 2.55 3.281(14) 135.3 2_576
C10 H10 O7 0.93 2.28 2.878(12) 121.4 2_676
C25 H25 F1 0.93 2.61 3.505(14) 162.1 .
C34 H34 O17 0.93 2.42 3.046(12) 125.0 .
O19 H19A O14 0.90 1.84 2.693(9) 157.4 .
O19 H19B O14 0.90 2.09 2.972(10) 167.0 2_565
O20 H20A O5 0.88 2.64 3.083(8) 112.8 2_676
O20 H20A O6 0.88 1.89 2.757(10) 168.5 2_676
O21 H21A O15 0.88 1.94 2.743(10) 150.7 2_565
O21 H21B O18 0.88 1.96 2.796(9) 158.1 .
C22 H22 O10 0.93 2.42 3.044(8) 124.2 .
C13 H13 O3 0.93 2.65 3.253(9) 123.5 .
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_4
N2 C1 C2 C3 -3.7(16) .
C1 C2 C3 C4 4.9(16) .
C2 C3 C4 C5 178.9(10) .
C2 C3 C4 C12 -2.0(14) .
C12 C4 C5 C6 -3.1(15) .
C3 C4 C5 C6 176.0(10) .
C4 C5 C6 C7 5.4(15) .
C5 C6 C7 C11 -3.5(15) .
C5 C6 C7 C8 173.9(10) .
C11 C7 C8 C9 -1.2(15) .
C6 C7 C8 C9 -178.6(10) .
C7 C8 C9 C10 2.9(16) .
C8 C9 C10 N1 -3.5(16) .
C8 C7 C11 N1 -0.1(14) .
C6 C7 C11 N1 177.4(8) .
C8 C7 C11 C12 -178.1(9) .
C6 C7 C11 C12 -0.6(14) .
C5 C4 C12 N2 176.9(9) .
C3 C4 C12 N2 -2.2(14) .
C5 C4 C12 C11 -0.9(13) .
C3 C4 C12 C11 179.9(8) .
N1 C11 C12 N2 6.7(12) .
C7 C11 C12 N2 -175.2(9) .
N1 C11 C12 C4 -175.4(8) .
C7 C11 C12 C4 2.7(13) .
C16 C17 C18 C19 5.2(19) .
N5 C25 C26 C27 2.4(16) .
C25 C26 C27 C28 -5.3(17) .
C26 C27 C28 C29 -176.7(11) .
C26 C27 C28 C36 3.6(16) .
C27 C28 C29 C30 -177.1(11) .
C36 C28 C29 C30 2.6(17) .
C28 C29 C30 C31 -0.9(18) .
C29 C30 C31 C35 0.3(16) .
C29 C30 C31 C32 179.2(11) .
C35 C31 C32 C33 -4.5(16) .
C30 C31 C32 C33 176.7(10) .
C31 C32 C33 C34 3.7(17) .
C32 C33 C34 N6 -0.4(17) .
C32 C31 C35 N6 2.1(15) .
C30 C31 C35 N6 -179.0(9) .
C32 C31 C35 C36 179.6(9) .
C30 C31 C35 C36 -1.5(14) .
C27 C28 C36 N5 1.1(14) .
C29 C28 C36 N5 -178.6(9) .
C27 C28 C36 C35 176.2(9) .
C29 C28 C36 C35 -3.5(14) .
N6 C35 C36 N5 -4.0(13) .
C31 C35 C36 N5 178.3(9) .
N6 C35 C36 C28 -179.2(8) .
C31 C35 C36 C28 3.1(14) .
O1 C37 C38 C39 -28.3(13) .
O2 C37 C38 C39 154.6(9) .
O1 C37 C38 C43 147.0(8) .
O2 C37 C38 C43 -30.2(12) .
C43 C38 C39 F1 178.3(8) .
C37 C38 C39 F1 -6.5(14) .
C43 C38 C39 C40 2.9(14) .
C37 C38 C39 C40 178.1(9) .
F1 C39 C40 F2 2.3(15) .
C38 C39 C40 F2 177.9(9) .
F1 C39 C40 C41 180.0(9) .
C38 C39 C40 C41 -4.4(16) .
F2 C40 C41 F3 2.5(16) .
C39 C40 C41 F3 -175.1(9) .
F2 C40 C41 C42 179.0(9) .
C39 C40 C41 C42 1.4(16) .
F3 C41 C42 F4 -3.8(14) .
C40 C41 C42 F4 179.7(9) .
F3 C41 C42 C43 179.7(9) .
C40 C41 C42 C43 3.2(15) .
F4 C42 C43 C38 179.0(8) .
C41 C42 C43 C38 -4.6(14) .
F4 C42 C43 C44 1.2(13) .
C41 C42 C43 C44 177.6(8) .
C39 C38 C43 C42 1.6(13) .
C37 C38 C43 C42 -173.7(8) .
C39 C38 C43 C44 179.3(8) .
C37 C38 C43 C44 3.9(13) .
C42 C43 C44 O4 82.8(10) .
C38 C43 C44 O4 -94.9(10) .
C42 C43 C44 O3 -96.7(10) .
C38 C43 C44 O3 85.6(11) .
C42 C43 C44 Yb2 -135.6(7) .
C38 C43 C44 Yb2 46.7(9) .
O6 C45 C46 C47 -53.6(13) .
O5 C45 C46 C47 128.5(10) .
O6 C45 C46 C51 122.5(10) .
O5 C45 C46 C51 -55.5(12) .
C51 C46 C47 F5 178.7(9) .
C45 C46 C47 F5 -5.2(15) .
C51 C46 C47 C48 3.2(15) .
C45 C46 C47 C48 179.3(9) .
F5 C47 C48 F6 2.3(15) .
C46 C47 C48 F6 178.0(9) .
F5 C47 C48 C49 179.1(9) .
C46 C47 C48 C49 -5.3(16) .
F6 C48 C49 F7 -2.6(15) .
C47 C48 C49 F7 -179.5(10) .
F6 C48 C49 C50 -177.0(9) .
C47 C48 C49 C50 6.1(15) .
F7 C49 C50 F8 5.9(15) .
C48 C49 C50 F8 -179.7(9) .
F7 C49 C50 C51 -179.7(10) .
C48 C49 C50 C51 -5.2(15) .
F8 C50 C51 C46 177.7(9) .
C49 C50 C51 C46 3.4(15) .
F8 C50 C51 C52 -3.9(14) .
C49 C50 C51 C52 -178.2(9) .
C47 C46 C51 C50 -2.2(15) .
C45 C46 C51 C50 -178.4(9) .
C47 C46 C51 C52 179.4(8) .
C45 C46 C51 C52 3.2(14) .
C50 C51 C52 O8 -98.1(11) .
C46 C51 C52 O8 80.3(11) .
C50 C51 C52 O7 79.8(11) .
C46 C51 C52 O7 -101.8(11) .
O10 C53 C54 C55 57.7(12) .
O9 C53 C54 C55 -124.0(9) .
Yb2 C53 C54 C55 106(2) .
O10 C53 C54 C59 -118.2(9) .
O9 C53 C54 C59 60.1(11) .
Yb2 C53 C54 C59 -70(3) .
C59 C54 C55 F9 177.7(9) .
C53 C54 C55 F9 1.9(14) .
C59 C54 C55 C56 -5.2(15) .
C53 C54 C55 C56 179.0(9) .
F9 C55 C56 F10 1.3(16) .
C54 C55 C56 F10 -175.9(10) .
F9 C55 C56 C57 -179.4(10) .
C54 C55 C56 C57 3.4(17) .
F10 C56 C57 F11 -1.1(17) .
C55 C56 C57 F11 179.6(10) .
F10 C56 C57 C58 179.9(10) .
C55 C56 C57 C58 0.6(17) .
F11 C57 C58 F12 0.8(16) .
C56 C57 C58 F12 179.8(10) .
F11 C57 C58 C59 178.3(10) .
C56 C57 C58 C59 -2.8(16) .
F12 C58 C59 C54 178.4(8) .
C57 C58 C59 C54 1.0(15) .
F12 C58 C59 C60 -0.8(14) .
C57 C58 C59 C60 -178.1(9) .
C55 C54 C59 C58 3.0(14) .
C53 C54 C59 C58 178.9(8) .
C55 C54 C59 C60 -177.9(9) .
C53 C54 C59 C60 -2.0(13) .
C58 C59 C60 O11 109.9(10) .
C54 C59 C60 O11 -69.3(12) .
C58 C59 C60 O12 -68.2(11) .
C54 C59 C60 O12 112.7(10) .
O13 C61 C62 C63 -58.6(13) .
O14 C61 C62 C63 125.8(11) .
O13 C61 C62 C67 123.4(10) .
O14 C61 C62 C67 -52.2(13) .
C67 C62 C63 F13 178.4(9) .
C61 C62 C63 F13 0.4(15) .
C67 C62 C63 C64 0.1(16) .
C61 C62 C63 C64 -178.0(10) .
F13 C63 C64 C65 -179.3(10) .
C62 C63 C64 C65 -0.9(18) .
F13 C63 C64 F14 2.0(17) .
C62 C63 C64 F14 -179.6(10) .
F14 C64 C65 F15 -0.7(18) .
C63 C64 C65 F15 -179.4(11) .
F14 C64 C65 C66 179.4(10) .
C63 C64 C65 C66 0.7(18) .
F15 C65 C66 F16 0.5(15) .
C64 C65 C66 F16 -179.6(10) .
F15 C65 C66 C67 -179.7(10) .
C64 C65 C66 C67 0.3(17) .
F16 C66 C67 C62 178.8(8) .
C65 C66 C67 C62 -1.0(15) .
F16 C66 C67 C68 0.5(15) .
C65 C66 C67 C68 -179.3(10) .
C63 C62 C67 C66 0.9(14) .
C61 C62 C67 C66 178.9(9) .
C63 C62 C67 C68 179.2(9) .
C61 C62 C67 C68 -2.8(14) .
C66 C67 C68 O15 122.4(11) .
C62 C67 C68 O15 -55.8(13) .
C66 C67 C68 O16 -59.6(13) .
C62 C67 C68 O16 122.1(10) .
C9 C10 N1 C11 2.1(14) .
C9 C10 N1 Yb3 -172.9(7) .
C7 C11 N1 C10 -0.3(13) .
C12 C11 N1 C10 177.7(8) .
C7 C11 N1 Yb3 174.9(7) .
C12 C11 N1 Yb3 -7.1(10) .
C2 C1 N2 C12 -0.6(14) .
C2 C1 N2 Yb3 -175.9(7) .
C4 C12 N2 C1 3.5(13) .
C11 C12 N2 C1 -178.7(8) .
C4 C12 N2 Yb3 179.1(7) .
C11 C12 N2 Yb3 -3.1(11) .
C28 C36 N5 C25 -4.0(14) .
C35 C36 N5 C25 -179.0(9) .
C28 C36 N5 Yb1 173.0(7) .
C35 C36 N5 Yb1 -2.0(11) .
C26 C25 N5 C36 2.2(15) .
C26 C25 N5 Yb1 -174.7(8) .
C33 C34 N6 C35 -2.1(14) .
C33 C34 N6 Yb1 173.2(8) .
C31 C35 N6 C34 1.2(14) .
C36 C35 N6 C34 -176.5(8) .
C31 C35 N6 Yb1 -174.3(7) .
C36 C35 N6 Yb1 8.0(10) .
O2 C37 O1 Yb1 2.2(15) .
C38 C37 O1 Yb1 -174.8(6) .
O1 C37 O2 Yb2 142.2(8) .
C38 C37 O2 Yb2 -41.0(14) .
O4 C44 O3 Yb2 99.4(10) .
C43 C44 O3 Yb2 -81.3(9) .
O3 C44 O4 Yb3 -32.9(14) .
C43 C44 O4 Yb3 147.7(6) .
Yb2 C44 O4 Yb3 14.3(11) .
O6 C45 O5 Yb3 176.6(6) .
C46 C45 O5 Yb3 -5.6(15) .
O8 C52 O7 Yb3 -25.4(15) 2_676
C51 C52 O7 Yb3 156.9(7) 2_676
O7 C52 O8 Yb3 129.2(8) .
C51 C52 O8 Yb3 -53.2(11) .
O10 C53 O9 Yb3 175.0(6) .
C54 C53 O9 Yb3 -3.3(13) .
Yb2 C53 O9 Yb3 165.0(8) .
O10 C53 O9 Yb2 10.1(8) .
C54 C53 O9 Yb2 -168.3(7) .
O9 C53 O10 Yb2 -12.4(10) .
C54 C53 O10 Yb2 165.9(6) .
O12 C60 O11 Yb3 -156.6(6) .
C59 C60 O11 Yb3 25.5(13) .
O11 C60 O12 Yb1 116.6(10) .
C59 C60 O12 Yb1 -65.5(14) .
O14 C61 O13 Yb1 -15.9(18) .
C62 C61 O13 Yb1 169.0(6) .
O15 C68 O16 Yb2 4.9(17) 2_565
C67 C68 O16 Yb2 -172.7(6) 2_565
O18 C69 O17 Yb1 8.8(9) .
C70 C69 O17 Yb1 -162.4(9) .
C70A C69 O17 Yb1 -174.6(12) .
O17 C69 O18 Yb1 -8.7(9) .
C70 C69 O18 Yb1 163.5(8) .
C70A C69 O18 Yb1 175.3(15) .
C17 C18 C19 C20 -176.9(10) .
C17 C18 C19 C23 0.3(15) .
C23 C19 C20 C21 0.0 .
C18 C19 C20 C21 177.1(9) .
C19 C20 C21 C22 0.0 .
C20 C21 C22 N4 0.0 .
C21 C22 N4 C23 0.0 .
C21 C22 N4 Yb2 169.3(4) .
C22 N4 C23 C24 -173.6(7) .
Yb2 N4 C23 C24 16.3(6) .
C22 N4 C23 C19 0.0 .
Yb2 N4 C23 C19 -170.1(4) .
C20 C19 C23 C24 173.6(7) .
C18 C19 C23 C24 -3.6(8) .
C20 C19 C23 N4 0.0 .
C18 C19 C23 N4 -177.2(8) .
C24 N3 C13 C14 0.0 .
Yb2 N3 C13 C14 -168.1(4) .
N3 C13 C14 C15 0.0 .
C13 C14 C15 C16 0.0 .
C14 C15 C16 C24 0.0 .
C14 C15 C16 C17 -179.5(10) .
C18 C17 C16 C24 -7.1(16) .
C18 C17 C16 C15 172.3(10) .
N4 C23 C24 C16 175.1(4) .
C19 C23 C24 C16 1.5(7) .
N4 C23 C24 N3 -0.7(8) .
C19 C23 C24 N3 -174.4(4) .
C15 C16 C24 C23 -175.7(7) .
C17 C16 C24 C23 3.8(9) .
C15 C16 C24 N3 0.0 .
C17 C16 C24 N3 179.5(9) .
C13 N3 C24 C23 176.0(7) .
Yb2 N3 C24 C23 -15.6(6) .
C13 N3 C24 C16 0.0 .
Yb2 N3 C24 C16 168.4(4) .
O17 C69 C70 C71 161.7(9) .
O18 C69 C70 C71 -10.1(12) .
Yb1 C69 C70 C71 58(3) .
O17 C69 C70 C75 -17.7(14) .
O18 C69 C70 C75 170.5(8) .
Yb1 C69 C70 C75 -121(3) .
C75 C70 C71 C72 0.0 .
C69 C70 C71 C72 -179.4(11) .
C70 C71 C72 F17 176.4(14) .
C70 C71 C72 C73 0.0 .
F17 C72 C73 F18 2.9(15) .
C71 C72 C73 F18 179.3(12) .
F17 C72 C73 C74 -176.4(14) .
C71 C72 C73 C74 0.0 .
F18 C73 C74 F19 -3.2(15) .
C72 C73 C74 F19 176.1(15) .
F18 C73 C74 C75 -179.3(12) .
C72 C73 C74 C75 0.0 .
F19 C74 C75 F20 -3.1(13) .
C73 C74 C75 F20 173.0(12) .
F19 C74 C75 C70 -176.0(15) .
C73 C74 C75 C70 0.0 .
C71 C70 C75 F20 -172.5(13) .
C69 C70 C75 F20 7.0(14) .
C71 C70 C75 C74 0.0 .
C69 C70 C75 C74 179.4(11) .
O17 C69 C70A C71A -5.1(19) .
O18 C69 C70A C71A 171.2(13) .
O17 C69 C70A C75A 171.8(13) .
O18 C69 C70A C75A -12(2) .
C75A C70A C71A C72A 0.0 .
C69 C70A C71A C72A 177(2) .
C70A C71A C72A F17A 174(3) .
C70A C71A C72A C73A 0.0 .
F17A C72A C73A F18A 3(3) .
C71A C72A C73A F18A 177(3) .
F17A C72A C73A C74A -175(3) .
C71A C72A C73A C74A 0.0 .
F18A C73A C74A F19A 5(3) .
C72A C73A C74A F19A -178(3) .
F18A C73A C74A C75A -177(3) .
C72A C73A C74A C75A 0.0 .
F19A C74A C75A F20A 13(3) .
C73A C74A C75A F20A -165(3) .
F19A C74A C75A C70A 178(3) .
C73A C74A C75A C70A 0.0 .
C71A C70A C75A F20A 163(3) .
C69 C70A C75A F20A -14(3) .
C71A C70A C75A C74A 0.0 .
C69 C70A C75A C74A -177(2) .
