#------------------------------------------------------------------------------
#$Date: 2023-11-10 01:52:48 +0200 (Fri, 10 Nov 2023) $
#$Revision: 287496 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/44/7714433.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_7714433
loop_
_publ_author_name
'Du, Xiaodi'
'Zhang, Zhiqiang'
'Gao, Cong-Li'
'Li, Fengcai'
'Li, Xi-Li'
_publ_section_title
;
 Two pairs of chiral YbIII enantiomers presenting distinct NIR
 luminescence and circularly polarized luminescence performances with
 giant differences in second-harmonic generation responses
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT03324D
_journal_year                    2023
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C61 H50 N3 O6 Yb, C47 H39 O7 Yb'
_chemical_formula_sum            'C108 H89 N3 O13 Yb2'
_chemical_formula_weight         1982.90
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2023-08-23 deposited with the CCDC.	2023-11-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.962(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.3498(7)
_cell_length_b                   21.0293(11)
_cell_length_c                   21.4472(14)
_cell_measurement_reflns_used    5604
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.6370
_cell_measurement_theta_min      3.8620
_cell_volume                     4611.0(5)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2013)'
_computing_data_reduction        APEX2
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS (Bruker, 2000)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_av_unetI/netI     0.1156
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            21763
_diffrn_reflns_point_group_measured_fraction_full 0.846
_diffrn_reflns_point_group_measured_fraction_max 0.836
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         3.475
_exptl_absorpt_coefficient_mu    2.081
_exptl_absorpt_correction_T_max  0.570
_exptl_absorpt_correction_T_min  0.477
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2012'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_description       block
_exptl_crystal_F_000             2004
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.27
_refine_diff_density_max         1.601
_refine_diff_density_min         -0.925
_refine_diff_density_rms         0.095
_refine_ls_abs_structure_details
;
 Flack x determined using 3229 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.015(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.928
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1142
_refine_ls_number_reflns         15146
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.928
_refine_ls_R_factor_all          0.0816
_refine_ls_R_factor_gt           0.0572
_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)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0782
_refine_ls_wR_factor_ref         0.0879
_reflns_Friedel_coverage         0.629
_reflns_Friedel_fraction_full    0.686
_reflns_Friedel_fraction_max     0.664
_reflns_number_gt                11566
_reflns_number_total             15146
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt03324d2.cif
_cod_data_source_block           L-2
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7714433
_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+1/2, -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
C1 C 0.3684(12) 0.9401(5) 0.3054(6) 0.048(3) Uani 1 1 d . . . . .
H1 H 0.4548 0.9268 0.3086 0.058 Uiso 1 1 calc R U . . .
C2 C 0.3153(12) 0.9484(6) 0.3595(6) 0.055(3) Uani 1 1 d . . . . .
H2 H 0.3661 0.9404 0.3984 0.066 Uiso 1 1 calc R U . . .
C3 C 0.1239(13) 0.9768(5) 0.3002(6) 0.053(4) Uani 1 1 d . . . . .
H3 H 0.0360 0.9876 0.2971 0.064 Uiso 1 1 calc R U . . .
C4 C 0.1773(11) 0.9712(4) 0.2447(6) 0.037(3) Uani 1 1 d . . . . .
C5 C 0.1063(11) 0.9873(5) 0.1829(6) 0.040(3) Uani 1 1 d . . . . .
C6 C -0.0162(11) 1.0147(5) 0.1724(6) 0.037(3) Uani 1 1 d . . . . .
H6 H -0.0586 1.0223 0.2069 0.045 Uiso 1 1 calc R U . . .
C7 C -0.0785(11) 1.0314(5) 0.1134(6) 0.034(3) Uani 1 1 d . . . . .
C8 C -0.0126(13) 1.0185(5) 0.0622(6) 0.041(3) Uani 1 1 d . . . . .
C9 C 0.1111(13) 0.9903(5) 0.0753(6) 0.046(3) Uani 1 1 d . . . . .
H9 H 0.1541 0.9811 0.0414 0.055 Uiso 1 1 calc R U . . .
C10 C -0.2084(12) 1.0656(6) 0.1011(7) 0.053(4) Uani 1 1 d . . . . .
H10A H -0.2030 1.1051 0.1248 0.063 Uiso 1 1 calc R U . . .
H10B H -0.2757 1.0394 0.1150 0.063 Uiso 1 1 calc R U . . .
C11 C -0.2438(13) 1.0795(6) 0.0307(7) 0.056(4) Uani 1 1 d . . . . .
H11 H -0.3278 1.1011 0.0182 0.067 Uiso 1 1 calc R U . . .
C12 C -0.2233(15) 1.0192(6) -0.0079(8) 0.076(5) Uani 1 1 d . . . . .
H12A H -0.2683 1.0200 -0.0511 0.091 Uiso 1 1 calc R U . . .
H12B H -0.2387 0.9796 0.0129 0.091 Uiso 1 1 calc R U . . .
C13 C -0.0778(15) 1.0393(6) -0.0002(6) 0.062(4) Uani 1 1 d . . . . .
H13 H -0.0321 1.0298 -0.0358 0.074 Uiso 1 1 calc R U . . .
C14 C -0.1266(14) 1.1097(6) 0.0044(7) 0.060(4) Uani 1 1 d . . . . .
C15 C -0.0360(13) 1.1554(6) 0.0450(7) 0.073(5) Uani 1 1 d . . . . .
H15A H 0.0362 1.1660 0.0238 0.109 Uiso 1 1 calc R U . . .
H15B H -0.0039 1.1356 0.0848 0.109 Uiso 1 1 calc R U . . .
H15C H -0.0832 1.1933 0.0521 0.109 Uiso 1 1 calc R U . . .
C16 C -0.1644(16) 1.1375(7) -0.0621(8) 0.099(6) Uani 1 1 d . . . . .
H16A H -0.2080 1.1775 -0.0594 0.148 Uiso 1 1 calc R U . . .
H16B H -0.2218 1.1086 -0.0876 0.148 Uiso 1 1 calc R U . . .
H16C H -0.0870 1.1439 -0.0808 0.148 Uiso 1 1 calc R U . . .
C17 C 0.5677(13) 0.7599(6) 0.2702(7) 0.056(4) Uani 1 1 d . . . . .
H17 H 0.6025 0.8005 0.2773 0.068 Uiso 1 1 calc R U . . .
C18 C 0.6065(14) 0.7114(8) 0.3133(7) 0.070(4) Uani 1 1 d . . . . .
H18 H 0.6714 0.7188 0.3476 0.084 Uiso 1 1 calc R U . . .
C19 C 0.5493(18) 0.6530(8) 0.3051(9) 0.088(6) Uani 1 1 d . . . . .
H19 H 0.5725 0.6213 0.3349 0.105 Uiso 1 1 calc R U . . .
C20 C 0.4576(18) 0.6407(6) 0.2530(9) 0.086(6) Uani 1 1 d . . . . .
H20 H 0.4199 0.6006 0.2473 0.103 Uiso 1 1 calc R U . . .
C21 C 0.4219(16) 0.6871(7) 0.2099(7) 0.067(4) Uani 1 1 d . . . . .
H21 H 0.3592 0.6784 0.1749 0.080 Uiso 1 1 calc R U . . .
C22 C 0.4776(12) 0.7477(5) 0.2169(6) 0.041(3) Uani 1 1 d . . . . .
C23 C 0.4371(11) 0.7999(5) 0.1701(6) 0.037(3) Uani 1 1 d . . . . .
C24 C 0.4101(12) 0.7869(5) 0.1053(7) 0.048(4) Uani 1 1 d . . . . .
H24 H 0.4285 0.7462 0.0922 0.058 Uiso 1 1 calc R U . . .
C25 C 0.3575(11) 0.8305(5) 0.0588(6) 0.039(3) Uani 1 1 d . . . . .
C26 C 0.3297(12) 0.8086(6) -0.0080(6) 0.045(3) Uani 1 1 d . . . . .
C27 C 0.3898(13) 0.7568(6) -0.0312(7) 0.054(4) Uani 1 1 d . . . . .
H27 H 0.4509 0.7334 -0.0042 0.065 Uiso 1 1 calc R U . . .
C28 C 0.3602(16) 0.7392(7) -0.0942(8) 0.067(4) Uani 1 1 d . . . . .
H28 H 0.4041 0.7054 -0.1096 0.081 Uiso 1 1 calc R U . . .
C29 C 0.267(2) 0.7713(8) -0.1331(9) 0.084(6) Uani 1 1 d . . . . .
H29 H 0.2458 0.7588 -0.1750 0.101 Uiso 1 1 calc R U . . .
C30 C 0.2047(16) 0.8216(8) -0.1116(7) 0.080(5) Uani 1 1 d . . . . .
H30 H 0.1404 0.8432 -0.1387 0.096 Uiso 1 1 calc R U . . .
C31 C 0.2370(15) 0.8409(6) -0.0488(7) 0.065(4) Uani 1 1 d . . . . .
H31 H 0.1955 0.8760 -0.0345 0.078 Uiso 1 1 calc R U . . .
C32 C 0.6880(13) 0.9883(6) 0.3521(7) 0.059(4) Uani 1 1 d . . . . .
H32 H 0.6273 1.0176 0.3328 0.071 Uiso 1 1 calc R U . . .
C33 C 0.7271(15) 0.9903(7) 0.4160(8) 0.071(4) Uani 1 1 d . . . . .
H33 H 0.6913 1.0210 0.4395 0.086 Uiso 1 1 calc R U . . .
C34 C 0.8170(15) 0.9489(8) 0.4465(7) 0.072(4) Uani 1 1 d . . . . .
H34 H 0.8416 0.9502 0.4901 0.086 Uiso 1 1 calc R U . . .
C35 C 0.8692(14) 0.9054(8) 0.4099(8) 0.082(5) Uani 1 1 d . . . . .
H35 H 0.9324 0.8774 0.4295 0.099 Uiso 1 1 calc R U . . .
C36 C 0.8320(13) 0.9009(6) 0.3445(7) 0.065(4) Uani 1 1 d . . . . .
H36 H 0.8694 0.8708 0.3211 0.078 Uiso 1 1 calc R U . . .
C37 C 0.7385(10) 0.9425(5) 0.3158(6) 0.039(3) Uani 1 1 d . . . . .
C38 C 0.6862(11) 0.9385(4) 0.2466(6) 0.040(3) Uani 1 1 d . . . . .
C39 C 0.7480(11) 0.9026(6) 0.2053(6) 0.047(3) Uani 1 1 d . . . . .
H39 H 0.8233 0.8805 0.2221 0.057 Uiso 1 1 calc R U . . .
C40 C 0.7046(11) 0.8975(5) 0.1401(6) 0.041(3) Uani 1 1 d . . . . .
C41 C 0.7851(13) 0.8633(5) 0.0984(6) 0.043(3) Uani 1 1 d . . . . .
C42 C 0.9189(14) 0.8516(5) 0.1159(7) 0.058(4) Uani 1 1 d . . . . .
H42 H 0.9590 0.8615 0.1566 0.069 Uiso 1 1 calc R U . . .
C43 C 0.9916(15) 0.8260(7) 0.0745(10) 0.082(5) Uani 1 1 d . . . . .
H43 H 1.0813 0.8208 0.0861 0.098 Uiso 1 1 calc R U . . .
C44 C 0.9317(18) 0.8078(6) 0.0153(10) 0.084(6) Uani 1 1 d . . . . .
H44 H 0.9811 0.7889 -0.0124 0.101 Uiso 1 1 calc R U . . .
C45 C 0.8035(19) 0.8170(6) -0.0030(8) 0.075(5) Uani 1 1 d . . . . .
H45 H 0.7639 0.8046 -0.0431 0.090 Uiso 1 1 calc R U . . .
C46 C 0.7290(16) 0.8456(6) 0.0390(8) 0.062(4) Uani 1 1 d . . . . .
H46 H 0.6401 0.8526 0.0261 0.075 Uiso 1 1 calc R U . . .
C47 C 0.3069(13) 1.1456(6) 0.2674(7) 0.060(4) Uani 1 1 d . . . . .
H47 H 0.3012 1.1028 0.2776 0.072 Uiso 1 1 calc R U . . .
C48 C 0.2893(15) 1.1902(8) 0.3127(7) 0.077(5) Uani 1 1 d . . . . .
H48 H 0.2767 1.1776 0.3529 0.092 Uiso 1 1 calc R U . . .
C49 C 0.2909(17) 1.2536(8) 0.2971(9) 0.091(6) Uani 1 1 d . . . . .
H49 H 0.2753 1.2849 0.3256 0.109 Uiso 1 1 calc R U . . .
C50 C 0.316(2) 1.2691(7) 0.2384(10) 0.116(8) Uani 1 1 d . . . . .
H50 H 0.3188 1.3118 0.2273 0.139 Uiso 1 1 calc R U . . .
C51 C 0.3373(17) 1.2239(6) 0.1954(8) 0.090(6) Uani 1 1 d . . . . .
H51 H 0.3557 1.2364 0.1561 0.108 Uiso 1 1 calc R U . . .
C52 C 0.3318(13) 1.1605(5) 0.2093(6) 0.048(3) Uani 1 1 d . . . . .
C53 C 0.3591(11) 1.1105(5) 0.1639(7) 0.042(3) Uani 1 1 d . . . . .
C54 C 0.3473(13) 1.1223(5) 0.1005(7) 0.052(4) Uani 1 1 d . . . . .
H54 H 0.3206 1.1628 0.0867 0.063 Uiso 1 1 calc R U . . .
C55 C 0.3722(11) 1.0782(6) 0.0545(7) 0.043(3) Uani 1 1 d . . . . .
C56 C 0.3523(12) 1.0947(6) -0.0144(7) 0.042(3) Uani 1 1 d . . . . .
C57 C 0.3014(14) 1.1526(6) -0.0366(7) 0.063(4) Uani 1 1 d . . . . .
H57 H 0.2791 1.1829 -0.0085 0.076 Uiso 1 1 calc R U . . .
C58 C 0.2836(16) 1.1653(7) -0.1003(8) 0.076(5) Uani 1 1 d . . . . .
H58 H 0.2468 1.2041 -0.1144 0.092 Uiso 1 1 calc R U . . .
C59 C 0.3183(17) 1.1228(9) -0.1443(9) 0.093(6) Uani 1 1 d . . . . .
H59 H 0.3069 1.1322 -0.1872 0.111 Uiso 1 1 calc R U . . .
C60 C 0.371(2) 1.0657(9) -0.1207(9) 0.103(7) Uani 1 1 d . . . . .
H60 H 0.3945 1.0354 -0.1484 0.123 Uiso 1 1 calc R U . . .
C61 C 0.3886(16) 1.0528(7) -0.0582(8) 0.075(5) Uani 1 1 d . . . . .
H61 H 0.4266 1.0142 -0.0441 0.090 Uiso 1 1 calc R U . . .
C62 C -0.0156(14) 1.0301(6) 0.6741(7) 0.062(4) Uani 1 1 d . . . . .
H62 H -0.0311 1.0326 0.6303 0.075 Uiso 1 1 calc R U . . .
C63 C -0.0591(17) 1.0791(8) 0.7089(10) 0.094(6) Uani 1 1 d . . . . .
H63 H -0.1043 1.1135 0.6888 0.112 Uiso 1 1 calc R U . . .
C64 C -0.0341(18) 1.0758(9) 0.7738(10) 0.090(6) Uani 1 1 d . . . . .
H64 H -0.0605 1.1088 0.7978 0.108 Uiso 1 1 calc R U . . .
C65 C 0.0297(19) 1.0240(8) 0.8032(8) 0.094(6) Uani 1 1 d . . . . .
H65 H 0.0437 1.0211 0.8470 0.113 Uiso 1 1 calc R U . . .
C66 C 0.0723(17) 0.9766(7) 0.7675(8) 0.084(5) Uani 1 1 d . . . . .
H66 H 0.1180 0.9424 0.7877 0.100 Uiso 1 1 calc R U . . .
C67 C 0.0493(13) 0.9783(5) 0.7022(7) 0.050(3) Uani 1 1 d . . . . .
C68 C 0.0943(12) 0.9281(6) 0.6608(6) 0.047(3) Uani 1 1 d . . . . .
C69 C 0.1136(12) 0.8662(6) 0.6837(6) 0.051(3) Uani 1 1 d . . . . .
H69 H 0.0882 0.8572 0.7225 0.062 Uiso 1 1 calc R U . . .
C70 C 0.1683(11) 0.8163(5) 0.6528(6) 0.039(3) Uani 1 1 d . . . . .
C71 C 0.1823(13) 0.7517(6) 0.6818(6) 0.047(3) Uani 1 1 d . . . . .
C72 C 0.0805(13) 0.7220(6) 0.7075(7) 0.060(4) Uani 1 1 d . . . . .
H72 H 0.0018 0.7434 0.7075 0.073 Uiso 1 1 calc R U . . .
C73 C 0.0959(15) 0.6631(7) 0.7321(8) 0.073(5) Uani 1 1 d . . . . .
H73 H 0.0274 0.6440 0.7484 0.088 Uiso 1 1 calc R U . . .
C74 C 0.2126(18) 0.6306(7) 0.7332(8) 0.084(5) Uani 1 1 d . . . . .
H74 H 0.2210 0.5894 0.7492 0.100 Uiso 1 1 calc R U . . .
C75 C 0.3148(15) 0.6586(7) 0.7113(8) 0.073(4) Uani 1 1 d . . . . .
H75 H 0.3949 0.6378 0.7143 0.087 Uiso 1 1 calc R U . . .
C76 C 0.2976(13) 0.7196(6) 0.6839(7) 0.059(4) Uani 1 1 d . . . . .
H76 H 0.3660 0.7382 0.6670 0.070 Uiso 1 1 calc R U . . .
C77 C 0.5016(16) 1.0963(7) 0.4850(9) 0.080(5) Uani 1 1 d . . . . .
H77 H 0.4178 1.0826 0.4684 0.096 Uiso 1 1 calc R U . . .
C78 C 0.5570(18) 1.1427(8) 0.4538(9) 0.095(6) Uani 1 1 d . . . . .
H78 H 0.5118 1.1593 0.4165 0.114 Uiso 1 1 calc R U . . .
C79 C 0.683(2) 1.1658(7) 0.4779(10) 0.084(6) Uani 1 1 d . . . . .
H79 H 0.7216 1.1983 0.4580 0.101 Uiso 1 1 calc R U . . .
C80 C 0.7451(18) 1.1383(7) 0.5313(9) 0.088(6) Uani 1 1 d . . . . .
H80 H 0.8294 1.1514 0.5478 0.105 Uiso 1 1 calc R U . . .
C81 C 0.6854(16) 1.0910(7) 0.5619(8) 0.078(5) Uani 1 1 d . . . . .
H81 H 0.7303 1.0739 0.5991 0.094 Uiso 1 1 calc R U . . .
C82 C 0.5622(13) 1.0686(6) 0.5393(7) 0.052(3) Uani 1 1 d . . . . .
C83 C 0.4972(14) 1.0175(5) 0.5711(6) 0.048(3) Uani 1 1 d . . . . .
C84 C 0.5517(12) 0.9973(5) 0.6315(6) 0.049(3) Uani 1 1 d . . . . .
H84 H 0.6320 1.0140 0.6496 0.059 Uiso 1 1 calc R U . . .
C85 C 0.4889(13) 0.9517(6) 0.6670(6) 0.051(3) Uani 1 1 d . . . . .
C86 C 0.5471(15) 0.9407(5) 0.7356(7) 0.053(4) Uani 1 1 d . . . . .
C87 C 0.6709(13) 0.9561(7) 0.7629(6) 0.066(4) Uani 1 1 d . . . . .
H87 H 0.7279 0.9744 0.7385 0.080 Uiso 1 1 calc R U . . .
C88 C 0.713(2) 0.9453(8) 0.8252(8) 0.109(7) Uani 1 1 d . . . . .
H88 H 0.7969 0.9571 0.8430 0.131 Uiso 1 1 calc R U . . .
C89 C 0.6337(19) 0.9177(8) 0.8619(8) 0.097(6) Uani 1 1 d . . . . .
H89 H 0.6645 0.9089 0.9041 0.116 Uiso 1 1 calc R U . . .
C90 C 0.5069(17) 0.9025(9) 0.8361(7) 0.083(5) Uani 1 1 d . . . . .
H90 H 0.4505 0.8842 0.8607 0.100 Uiso 1 1 calc R U . . .
C91 C 0.4654(14) 0.9150(7) 0.7733(6) 0.067(4) Uani 1 1 d . . . . .
H91 H 0.3794 0.9058 0.7560 0.081 Uiso 1 1 calc R U . . .
C92 C 0.2258(15) 0.7892(6) 0.3128(7) 0.067(4) Uani 1 1 d . . . . .
H92 H 0.3109 0.8018 0.3100 0.080 Uiso 1 1 calc R U . . .
C93 C 0.1421(18) 0.7688(7) 0.2592(8) 0.083(5) Uani 1 1 d . . . . .
H93 H 0.1728 0.7690 0.2207 0.100 Uiso 1 1 calc R U . . .
C94 C 0.0190(19) 0.7490(7) 0.2605(9) 0.084(6) Uani 1 1 d . . . . .
H94 H -0.0350 0.7358 0.2240 0.100 Uiso 1 1 calc R U . . .
C95 C -0.0245(15) 0.7490(6) 0.3193(11) 0.086(6) Uani 1 1 d . . . . .
H95 H -0.1082 0.7346 0.3223 0.103 Uiso 1 1 calc R U . . .
C96 C 0.0557(12) 0.7702(6) 0.3730(8) 0.062(4) Uani 1 1 d . . . . .
H96 H 0.0243 0.7707 0.4114 0.075 Uiso 1 1 calc R U . . .
C97 C 0.1804(12) 0.7904(5) 0.3705(7) 0.045(3) Uani 1 1 d . . . . .
C98 C 0.2633(13) 0.8155(5) 0.4283(6) 0.046(3) Uani 1 1 d . . . . .
C99 C 0.3963(12) 0.8015(6) 0.4396(7) 0.055(4) Uani 1 1 d . . . . .
H99 H 0.4304 0.7765 0.4103 0.066 Uiso 1 1 calc R U . . .
C100 C 0.4818(12) 0.8231(6) 0.4927(7) 0.047(3) Uani 1 1 d . . . . .
C101 C 0.6212(13) 0.8026(6) 0.5046(7) 0.053(3) Uani 1 1 d . . . . .
C102 C 0.6615(14) 0.7466(7) 0.4802(7) 0.071(4) Uani 1 1 d . . . . .
H102 H 0.6008 0.7211 0.4553 0.085 Uiso 1 1 calc R U . . .
C103 C 0.7942(16) 0.7275(7) 0.4927(8) 0.079(5) Uani 1 1 d . . . . .
H103 H 0.8220 0.6908 0.4745 0.094 Uiso 1 1 calc R U . . .
C104 C 0.8806(16) 0.7640(8) 0.5321(9) 0.088(6) Uani 1 1 d . . . . .
H104 H 0.9673 0.7511 0.5419 0.105 Uiso 1 1 calc R U . . .
C105 C 0.8429(16) 0.8173(8) 0.5565(8) 0.082(5) Uani 1 1 d . . . . .
H105 H 0.9041 0.8422 0.5819 0.099 Uiso 1 1 calc R U . . .
C106 C 0.7140(15) 0.8366(6) 0.5448(7) 0.061(4) Uani 1 1 d . . . . .
H106 H 0.6890 0.8731 0.5642 0.073 Uiso 1 1 calc R U . . .
C107 C 0.0967(15) 1.0404(7) 0.4926(7) 0.077(5) Uani 1 1 d . . . . .
H10C H 0.1717 1.0624 0.5156 0.093 Uiso 1 1 calc R U . . .
H10D H 0.0300 1.0383 0.5197 0.093 Uiso 1 1 calc R U . . .
C108 C 0.0447(17) 1.0784(7) 0.4349(8) 0.098(6) Uani 1 1 d . . . . .
H10E H 0.1142 1.0867 0.4111 0.148 Uiso 1 1 calc R U . . .
H10F H 0.0102 1.1180 0.4473 0.148 Uiso 1 1 calc R U . . .
H10G H -0.0234 1.0549 0.4093 0.148 Uiso 1 1 calc R U . . .
N1 N 0.2998(9) 0.9504(5) 0.2485(4) 0.044(2) Uani 1 1 d . . . . .
N2 N 0.1713(9) 0.9759(3) 0.1331(5) 0.039(2) Uani 1 1 d . . . . .
N3 N 0.1918(11) 0.9677(5) 0.3573(5) 0.059(3) Uani 1 1 d . . . . .
O1 O 0.4338(8) 0.8549(3) 0.1942(4) 0.049(2) Uani 1 1 d . . . . .
O2 O 0.3326(7) 0.8882(3) 0.0704(4) 0.042(2) Uani 1 1 d . . . . .
O3 O 0.5841(7) 0.9702(3) 0.2287(4) 0.047(2) Uani 1 1 d . . . . .
O4 O 0.5984(8) 0.9209(3) 0.1124(4) 0.047(2) Uani 1 1 d . . . . .
O5 O 0.3920(9) 1.0558(4) 0.1877(4) 0.047(2) Uani 1 1 d . . . . .
O6 O 0.4089(9) 1.0220(3) 0.0675(4) 0.052(2) Uani 1 1 d . . . . .
O7 O 0.1133(8) 0.9454(4) 0.6072(4) 0.058(2) Uani 1 1 d . . . . .
O8 O 0.2097(8) 0.8227(3) 0.6005(4) 0.050(2) Uani 1 1 d . . . . .
O9 O 0.3928(9) 0.9960(4) 0.5398(4) 0.057(2) Uani 1 1 d . . . . .
O10 O 0.3862(8) 0.9226(4) 0.6460(4) 0.057(2) Uani 1 1 d . . . . .
O11 O 0.2048(8) 0.8514(4) 0.4639(4) 0.052(2) Uani 1 1 d . . . . .
O12 O 0.4489(8) 0.8616(4) 0.5321(5) 0.063(3) Uani 1 1 d . . . . .
O13 O 0.1344(9) 0.9778(4) 0.4793(5) 0.053(3) Uani 1 1 d D . . . .
Yb1 Yb 0.41521(5) 0.95506(2) 0.15051(3) 0.03842(14) Uani 1 1 d . . . . .
Yb2 Yb 0.26690(5) 0.91066(2) 0.55109(3) 0.04691(16) Uani 1 1 d . . . . .
H1D H 0.17(3) 0.944(8) 0.466(13) 0.34(17) Uiso 1 1 d 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'
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
_geom_angle_publ_flag
N1 C1 C2 121.9(11) . . ?
N1 C1 H1 119.0 . . ?
C2 C1 H1 119.0 . . ?
N3 C2 C1 121.1(13) . . ?
N3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
N3 C3 C4 123.6(12) . . ?
N3 C3 H3 118.2 . . ?
C4 C3 H3 118.2 . . ?
N1 C4 C3 118.3(11) . . ?
N1 C4 C5 118.4(11) . . ?
C3 C4 C5 123.3(11) . . ?
N2 C5 C6 119.9(11) . . ?
N2 C5 C4 115.5(10) . . ?
C6 C5 C4 124.6(12) . . ?
C7 C6 C5 123.0(12) . . ?
C7 C6 H6 118.5 . . ?
C5 C6 H6 118.5 . . ?
C6 C7 C8 117.1(11) . . ?
C6 C7 C10 124.0(12) . . ?
C8 C7 C10 118.8(12) . . ?
C9 C8 C7 117.7(12) . . ?
C9 C8 C13 125.8(13) . . ?
C7 C8 C13 116.4(11) . . ?
N2 C9 C8 124.3(12) . . ?
N2 C9 H9 117.9 . . ?
C8 C9 H9 117.9 . . ?
C7 C10 C11 109.4(11) . . ?
C7 C10 H10A 109.8 . . ?
C11 C10 H10A 109.8 . . ?
C7 C10 H10B 109.8 . . ?
C11 C10 H10B 109.8 . . ?
H10A C10 H10B 108.2 . . ?
C10 C11 C12 110.0(11) . . ?
C10 C11 C14 110.9(11) . . ?
C12 C11 C14 87.8(11) . . ?
C10 C11 H11 115.0 . . ?
C12 C11 H11 115.0 . . ?
C14 C11 H11 115.0 . . ?
C11 C12 C13 86.1(10) . . ?
C11 C12 H12A 114.3 . . ?
C13 C12 H12A 114.3 . . ?
C11 C12 H12B 114.3 . . ?
C13 C12 H12B 114.3 . . ?
H12A C12 H12B 111.5 . . ?
C8 C13 C12 108.5(12) . . ?
C8 C13 C14 109.2(10) . . ?
C12 C13 C14 87.0(10) . . ?
C8 C13 H13 116.1 . . ?
C12 C13 H13 116.1 . . ?
C14 C13 H13 116.1 . . ?
C15 C14 C16 109.7(12) . . ?
C15 C14 C11 120.0(13) . . ?
C16 C14 C11 113.1(12) . . ?
C15 C14 C13 117.1(11) . . ?
C16 C14 C13 109.8(12) . . ?
C11 C14 C13 85.1(10) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C22 C17 C18 120.0(12) . . ?
C22 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C19 C18 C17 120.0(14) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C20 120.4(15) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C21 C20 C19 120.0(15) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C22 121.3(15) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 H21 119.4 . . ?
C17 C22 C21 118.2(12) . . ?
C17 C22 C23 120.0(10) . . ?
C21 C22 C23 121.8(12) . . ?
O1 C23 C24 124.5(11) . . ?
O1 C23 C22 114.6(11) . . ?
C24 C23 C22 120.8(10) . . ?
C23 C24 C25 125.1(11) . . ?
C23 C24 H24 117.5 . . ?
C25 C24 H24 117.5 . . ?
O2 C25 C24 123.5(12) . . ?
O2 C25 C26 117.9(11) . . ?
C24 C25 C26 118.6(11) . . ?
C31 C26 C27 117.9(13) . . ?
C31 C26 C25 118.1(12) . . ?
C27 C26 C25 124.0(12) . . ?
C26 C27 C28 121.1(13) . . ?
C26 C27 H27 119.4 . . ?
C28 C27 H27 119.4 . . ?
C29 C28 C27 119.6(15) . . ?
C29 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
C28 C29 C30 120.8(16) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 H29 119.6 . . ?
C29 C30 C31 119.9(15) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 H30 120.1 . . ?
C26 C31 C30 120.7(13) . . ?
C26 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
C33 C32 C37 120.2(13) . . ?
C33 C32 H32 119.9 . . ?
C37 C32 H32 119.9 . . ?
C34 C33 C32 122.3(14) . . ?
C34 C33 H33 118.9 . . ?
C32 C33 H33 118.9 . . ?
C33 C34 C35 116.9(14) . . ?
C33 C34 H34 121.6 . . ?
C35 C34 H34 121.6 . . ?
C34 C35 C36 123.2(14) . . ?
C34 C35 H35 118.4 . . ?
C36 C35 H35 118.4 . . ?
C37 C36 C35 118.1(13) . . ?
C37 C36 H36 121.0 . . ?
C35 C36 H36 121.0 . . ?
C36 C37 C32 119.3(13) . . ?
C36 C37 C38 121.8(11) . . ?
C32 C37 C38 118.9(11) . . ?
O3 C38 C39 122.8(11) . . ?
O3 C38 C37 115.4(10) . . ?
C39 C38 C37 121.9(11) . . ?
C38 C39 C40 124.5(11) . . ?
C38 C39 H39 117.7 . . ?
C40 C39 H39 117.7 . . ?
O4 C40 C39 123.9(11) . . ?
O4 C40 C41 115.5(12) . . ?
C39 C40 C41 120.6(12) . . ?
C46 C41 C42 117.4(13) . . ?
C46 C41 C40 119.5(13) . . ?
C42 C41 C40 123.0(12) . . ?
C43 C42 C41 121.3(15) . . ?
C43 C42 H42 119.3 . . ?
C41 C42 H42 119.3 . . ?
C42 C43 C44 119.7(15) . . ?
C42 C43 H43 120.1 . . ?
C44 C43 H43 120.1 . . ?
C45 C44 C43 120.9(16) . . ?
C45 C44 H44 119.5 . . ?
C43 C44 H44 119.5 . . ?
C44 C45 C46 119.4(17) . . ?
C44 C45 H45 120.3 . . ?
C46 C45 H45 120.3 . . ?
C41 C46 C45 121.1(16) . . ?
C41 C46 H46 119.4 . . ?
C45 C46 H46 119.4 . . ?
C52 C47 C48 123.8(13) . . ?
C52 C47 H47 118.1 . . ?
C48 C47 H47 118.1 . . ?
C49 C48 C47 118.6(15) . . ?
C49 C48 H48 120.7 . . ?
C47 C48 H48 120.7 . . ?
C50 C49 C48 117.9(14) . . ?
C50 C49 H49 121.0 . . ?
C48 C49 H49 121.0 . . ?
C49 C50 C51 122.0(15) . . ?
C49 C50 H50 119.0 . . ?
C51 C50 H50 119.0 . . ?
C50 C51 C52 120.9(16) . . ?
C50 C51 H51 119.5 . . ?
C52 C51 H51 119.5 . . ?
C47 C52 C51 116.7(12) . . ?
C47 C52 C53 121.5(11) . . ?
C51 C52 C53 121.8(13) . . ?
O5 C53 C54 122.4(11) . . ?
O5 C53 C52 115.9(12) . . ?
C54 C53 C52 121.6(11) . . ?
C53 C54 C55 125.4(11) . . ?
C53 C54 H54 117.3 . . ?
C55 C54 H54 117.3 . . ?
O6 C55 C54 123.1(12) . . ?
O6 C55 C56 115.1(12) . . ?
C54 C55 C56 121.8(11) . . ?
C57 C56 C61 117.3(14) . . ?
C57 C56 C55 121.9(13) . . ?
C61 C56 C55 120.8(12) . . ?
C58 C57 C56 119.9(14) . . ?
C58 C57 H57 120.0 . . ?
C56 C57 H57 120.0 . . ?
C57 C58 C59 122.8(15) . . ?
C57 C58 H58 118.6 . . ?
C59 C58 H58 118.6 . . ?
C60 C59 C58 116.0(17) . . ?
C60 C59 H59 122.0 . . ?
C58 C59 H59 122.0 . . ?
C61 C60 C59 121.6(17) . . ?
C61 C60 H60 119.2 . . ?
C59 C60 H60 119.2 . . ?
C60 C61 C56 122.4(15) . . ?
C60 C61 H61 118.8 . . ?
C56 C61 H61 118.8 . . ?
C67 C62 C63 122.2(16) . . ?
C67 C62 H62 118.9 . . ?
C63 C62 H62 118.9 . . ?
C64 C63 C62 118.7(17) . . ?
C64 C63 H63 120.6 . . ?
C62 C63 H63 120.6 . . ?
C65 C64 C63 120.3(16) . . ?
C65 C64 H64 119.8 . . ?
C63 C64 H64 119.8 . . ?
C66 C65 C64 119.5(17) . . ?
C66 C65 H65 120.2 . . ?
C64 C65 H65 120.2 . . ?
C65 C66 C67 121.8(15) . . ?
C65 C66 H66 119.1 . . ?
C67 C66 H66 119.1 . . ?
C62 C67 C66 117.4(13) . . ?
C62 C67 C68 118.5(12) . . ?
C66 C67 C68 124.0(13) . . ?
O7 C68 C69 124.2(11) . . ?
O7 C68 C67 116.5(11) . . ?
C69 C68 C67 119.3(11) . . ?
O7 C68 Yb2 33.8(6) . . ?
C69 C68 Yb2 95.0(8) . . ?
C67 C68 Yb2 141.1(8) . . ?
C68 C69 C70 125.1(12) . . ?
C68 C69 H69 117.5 . . ?
C70 C69 H69 117.5 . . ?
O8 C70 C69 123.8(11) . . ?
O8 C70 C71 116.1(10) . . ?
C69 C70 C71 120.1(12) . . ?
C76 C71 C72 118.1(12) . . ?
C76 C71 C70 119.4(12) . . ?
C72 C71 C70 122.5(12) . . ?
C73 C72 C71 120.7(13) . . ?
C73 C72 H72 119.6 . . ?
C71 C72 H72 119.6 . . ?
C72 C73 C74 120.7(14) . . ?
C72 C73 H73 119.6 . . ?
C74 C73 H73 119.6 . . ?
C75 C74 C73 120.3(15) . . ?
C75 C74 H74 119.8 . . ?
C73 C74 H74 119.8 . . ?
C74 C75 C76 118.9(14) . . ?
C74 C75 H75 120.5 . . ?
C76 C75 H75 120.5 . . ?
C71 C76 C75 121.1(13) . . ?
C71 C76 H76 119.5 . . ?
C75 C76 H76 119.5 . . ?
C78 C77 C82 123.6(17) . . ?
C78 C77 H77 118.2 . . ?
C82 C77 H77 118.2 . . ?
C77 C78 C79 120.1(17) . . ?
C77 C78 H78 119.9 . . ?
C79 C78 H78 119.9 . . ?
C80 C79 C78 117.0(16) . . ?
C80 C79 H79 121.5 . . ?
C78 C79 H79 121.5 . . ?
C79 C80 C81 121.2(17) . . ?
C79 C80 H80 119.4 . . ?
C81 C80 H80 119.4 . . ?
C82 C81 C80 122.3(16) . . ?
C82 C81 H81 118.8 . . ?
C80 C81 H81 118.8 . . ?
C77 C82 C81 115.6(14) . . ?
C77 C82 C83 121.3(14) . . ?
C81 C82 C83 123.1(14) . . ?
O9 C83 C84 125.0(11) . . ?
O9 C83 C82 115.1(12) . . ?
C84 C83 C82 119.9(12) . . ?
C83 C84 C85 122.8(12) . . ?
C83 C84 H84 118.6 . . ?
C85 C84 H84 118.6 . . ?
O10 C85 C84 124.4(12) . . ?
O10 C85 C86 117.4(12) . . ?
C84 C85 C86 118.1(12) . . ?
C87 C86 C91 117.8(14) . . ?
C87 C86 C85 125.7(13) . . ?
C91 C86 C85 116.4(13) . . ?
C88 C87 C86 121.0(15) . . ?
C88 C87 H87 119.5 . . ?
C86 C87 H87 119.5 . . ?
C89 C88 C87 121.2(17) . . ?
C89 C88 H88 119.4 . . ?
C87 C88 H88 119.4 . . ?
C88 C89 C90 119.3(16) . . ?
C88 C89 H89 120.4 . . ?
C90 C89 H89 120.4 . . ?
C91 C90 C89 118.8(15) . . ?
C91 C90 H90 120.6 . . ?
C89 C90 H90 120.6 . . ?
C86 C91 C90 121.8(14) . . ?
C86 C91 H91 119.1 . . ?
C90 C91 H91 119.1 . . ?
C97 C92 C93 119.1(15) . . ?
C97 C92 H92 120.4 . . ?
C93 C92 H92 120.4 . . ?
C94 C93 C92 123.2(18) . . ?
C94 C93 H93 118.4 . . ?
C92 C93 H93 118.4 . . ?
C93 C94 C95 117.1(16) . . ?
C93 C94 H94 121.5 . . ?
C95 C94 H94 121.5 . . ?
C96 C95 C94 120.9(16) . . ?
C96 C95 H95 119.5 . . ?
C94 C95 H95 119.5 . . ?
C97 C96 C95 121.0(16) . . ?
C97 C96 H96 119.5 . . ?
C95 C96 H96 119.5 . . ?
C96 C97 C92 118.7(14) . . ?
C96 C97 C98 120.1(14) . . ?
C92 C97 C98 121.1(12) . . ?
O11 C98 C99 124.3(12) . . ?
O11 C98 C97 116.0(11) . . ?
C99 C98 C97 119.7(12) . . ?
C98 C99 C100 123.6(13) . . ?
C98 C99 H99 118.2 . . ?
C100 C99 H99 118.2 . . ?
O12 C100 C99 123.5(12) . . ?
O12 C100 C101 115.4(12) . . ?
C99 C100 C101 121.1(12) . . ?
C102 C101 C106 117.0(13) . . ?
C102 C101 C100 121.7(13) . . ?
C106 C101 C100 121.1(13) . . ?
C101 C102 C103 120.9(14) . . ?
C101 C102 H102 119.6 . . ?
C103 C102 H102 119.6 . . ?
C104 C103 C102 118.6(14) . . ?
C104 C103 H103 120.7 . . ?
C102 C103 H103 120.7 . . ?
C105 C104 C103 121.1(16) . . ?
C105 C104 H104 119.4 . . ?
C103 C104 H104 119.4 . . ?
C104 C105 C106 120.9(16) . . ?
C104 C105 H105 119.6 . . ?
C106 C105 H105 119.6 . . ?
C105 C106 C101 121.3(14) . . ?
C105 C106 H106 119.3 . . ?
C101 C106 H106 119.3 . . ?
O13 C107 C108 113.8(13) . . ?
O13 C107 H10C 108.8 . . ?
C108 C107 H10C 108.8 . . ?
O13 C107 H10D 108.8 . . ?
C108 C107 H10D 108.8 . . ?
H10C C107 H10D 107.7 . . ?
C107 C108 H10E 109.5 . . ?
C107 C108 H10F 109.5 . . ?
H10E C108 H10F 109.5 . . ?
C107 C108 H10G 109.5 . . ?
H10E C108 H10G 109.5 . . ?
H10F C108 H10G 109.5 . . ?
C1 N1 C4 118.6(11) . . ?
C1 N1 Yb1 120.4(8) . . ?
C4 N1 Yb1 119.7(8) . . ?
C9 N2 C5 118.0(10) . . ?
C9 N2 Yb1 119.2(8) . . ?
C5 N2 Yb1 121.0(8) . . ?
C3 N3 C2 116.3(12) . . ?
C23 O1 Yb1 132.4(8) . . ?
C25 O2 Yb1 132.2(7) . . ?
C38 O3 Yb1 132.1(7) . . ?
C40 O4 Yb1 131.3(8) . . ?
C53 O5 Yb1 136.5(8) . . ?
C55 O6 Yb1 136.7(8) . . ?
C68 O7 Yb2 128.3(8) . . ?
C70 O8 Yb2 130.6(7) . . ?
C83 O9 Yb2 133.5(8) . . ?
C85 O10 Yb2 134.9(8) . . ?
C98 O11 Yb2 135.6(8) . . ?
C100 O12 Yb2 138.0(8) . . ?
C107 O13 Yb2 125.0(8) . . ?
C107 O13 H1D 167(10) . . ?
Yb2 O13 H1D 60(10) . . ?
O3 Yb1 O6 115.0(3) . . ?
O3 Yb1 O2 143.7(2) . . ?
O6 Yb1 O2 80.2(3) . . ?
O3 Yb1 O5 73.8(3) . . ?
O6 Yb1 O5 73.0(3) . . ?
O2 Yb1 O5 141.8(3) . . ?
O3 Yb1 O4 73.8(3) . . ?
O6 Yb1 O4 80.7(3) . . ?
O2 Yb1 O4 76.8(3) . . ?
O5 Yb1 O4 123.4(3) . . ?
O3 Yb1 O1 79.6(3) . . ?
O6 Yb1 O1 151.6(3) . . ?
O2 Yb1 O1 75.0(3) . . ?
O5 Yb1 O1 135.4(3) . . ?
O4 Yb1 O1 80.6(3) . . ?
O3 Yb1 N2 136.6(3) . . ?
O6 Yb1 N2 82.6(3) . . ?
O2 Yb1 N2 75.4(3) . . ?
O5 Yb1 N2 74.6(3) . . ?
O4 Yb1 N2 149.5(3) . . ?
O1 Yb1 N2 103.7(3) . . ?
O3 Yb1 N1 78.6(3) . . ?
O6 Yb1 N1 134.9(3) . . ?
O2 Yb1 N1 115.1(3) . . ?
O5 Yb1 N1 70.3(3) . . ?
O4 Yb1 N1 142.5(3) . . ?
O1 Yb1 N1 69.7(3) . . ?
N2 Yb1 N1 63.2(3) . . ?
O10 Yb2 O12 81.7(3) . . ?
O10 Yb2 O9 76.2(3) . . ?
O12 Yb2 O9 80.3(3) . . ?
O10 Yb2 O11 150.1(3) . . ?
O12 Yb2 O11 74.6(3) . . ?
O9 Yb2 O11 116.5(3) . . ?
O10 Yb2 O8 79.1(3) . . ?
O12 Yb2 O8 89.8(3) . . ?
O9 Yb2 O8 154.4(3) . . ?
O11 Yb2 O8 82.8(3) . . ?
O10 Yb2 O7 79.2(3) . . ?
O12 Yb2 O7 158.0(3) . . ?
O9 Yb2 O7 105.5(3) . . ?
O11 Yb2 O7 119.1(3) . . ?
O8 Yb2 O7 75.9(3) . . ?
O10 Yb2 O13 135.4(3) . . ?
O12 Yb2 O13 125.2(4) . . ?
O9 Yb2 O13 75.0(3) . . ?
O11 Yb2 O13 74.2(3) . . ?
O8 Yb2 O13 128.9(3) . . ?
O7 Yb2 O13 76.7(3) . . ?
O10 Yb2 C68 66.8(3) . . ?
O12 Yb2 C68 140.4(3) . . ?
O9 Yb2 C68 112.8(3) . . ?
O11 Yb2 C68 123.7(3) . . ?
O8 Yb2 C68 61.9(3) . . ?
O7 Yb2 C68 17.9(3) . . ?
O13 Yb2 C68 94.5(3) . . ?
O10 Yb2 H1D 154(5) . . ?
O12 Yb2 H1D 108(5) . . ?
O9 Yb2 H1D 81(8) . . ?
O11 Yb2 H1D 55(3) . . ?
O8 Yb2 H1D 124(8) . . ?
O7 Yb2 H1D 94(5) . . ?
O13 Yb2 H1D 20.8(13) . . ?
C68 Yb2 H1D 111(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 N1 1.330(13) . ?
C1 C2 1.370(15) . ?
C1 H1 0.9300 . ?
C2 N3 1.335(14) . ?
C2 H2 0.9300 . ?
C3 N3 1.326(15) . ?
C3 C4 1.395(16) . ?
C3 H3 0.9300 . ?
C4 N1 1.331(13) . ?
C4 C5 1.452(15) . ?
C5 N2 1.369(14) . ?
C5 C6 1.380(15) . ?
C6 C7 1.373(16) . ?
C6 H6 0.9300 . ?
C7 C8 1.407(17) . ?
C7 C10 1.511(15) . ?
C8 C9 1.399(16) . ?
C8 C13 1.469(17) . ?
C9 N2 1.334(13) . ?
C9 H9 0.9300 . ?
C10 C11 1.527(19) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.547(18) . ?
C11 C14 1.549(19) . ?
C11 H11 0.9800 . ?
C12 C13 1.548(19) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.572(16) . ?
C13 H13 0.9800 . ?
C14 C15 1.518(18) . ?
C14 C16 1.535(19) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C22 1.383(16) . ?
C17 C18 1.393(18) . ?
C17 H17 0.9300 . ?
C18 C19 1.361(17) . ?
C18 H18 0.9300 . ?
C19 C20 1.37(2) . ?
C19 H19 0.9300 . ?
C20 C21 1.36(2) . ?
C20 H20 0.9300 . ?
C21 C22 1.397(17) . ?
C21 H21 0.9300 . ?
C22 C23 1.502(15) . ?
C23 O1 1.270(12) . ?
C23 C24 1.401(17) . ?
C24 C25 1.402(16) . ?
C24 H24 0.9300 . ?
C25 O2 1.272(12) . ?
C25 C26 1.489(17) . ?
C26 C31 1.373(17) . ?
C26 C27 1.386(16) . ?
C27 C28 1.388(18) . ?
C27 H27 0.9300 . ?
C28 C29 1.35(2) . ?
C28 H28 0.9300 . ?
C29 C30 1.36(2) . ?
C29 H29 0.9300 . ?
C30 C31 1.396(19) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 C33 1.369(18) . ?
C32 C37 1.391(16) . ?
C32 H32 0.9300 . ?
C33 C34 1.364(19) . ?
C33 H33 0.9300 . ?
C34 C35 1.37(2) . ?
C34 H34 0.9300 . ?
C35 C36 1.399(18) . ?
C35 H35 0.9300 . ?
C36 C37 1.375(15) . ?
C36 H36 0.9300 . ?
C37 C38 1.501(15) . ?
C38 O3 1.258(12) . ?
C38 C39 1.393(15) . ?
C39 C40 1.405(16) . ?
C39 H39 0.9300 . ?
C40 O4 1.266(13) . ?
C40 C41 1.497(15) . ?
C41 C46 1.367(18) . ?
C41 C42 1.399(16) . ?
C42 C43 1.360(19) . ?
C42 H42 0.9300 . ?
C43 C44 1.38(2) . ?
C43 H43 0.9300 . ?
C44 C45 1.34(2) . ?
C44 H44 0.9300 . ?
C45 C46 1.410(19) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C47 C52 1.348(17) . ?
C47 C48 1.383(18) . ?
C47 H47 0.9300 . ?
C48 C49 1.377(19) . ?
C48 H48 0.9300 . ?
C49 C50 1.36(2) . ?
C49 H49 0.9300 . ?
C50 C51 1.37(2) . ?
C50 H50 0.9300 . ?
C51 C52 1.369(16) . ?
C51 H51 0.9300 . ?
C52 C53 1.491(16) . ?
C53 O5 1.282(12) . ?
C53 C54 1.369(17) . ?
C54 C55 1.406(17) . ?
C54 H54 0.9300 . ?
C55 O6 1.260(13) . ?
C55 C56 1.502(18) . ?
C56 C57 1.381(16) . ?
C56 C61 1.381(19) . ?
C57 C58 1.375(18) . ?
C57 H57 0.9300 . ?
C58 C59 1.39(2) . ?
C58 H58 0.9300 . ?
C59 C60 1.38(2) . ?
C59 H59 0.9300 . ?
C60 C61 1.35(2) . ?
C60 H60 0.9300 . ?
C61 H61 0.9300 . ?
C62 C67 1.369(16) . ?
C62 C63 1.387(18) . ?
C62 H62 0.9300 . ?
C63 C64 1.38(2) . ?
C63 H63 0.9300 . ?
C64 C65 1.38(2) . ?
C64 H64 0.9300 . ?
C65 C66 1.370(19) . ?
C65 H65 0.9300 . ?
C66 C67 1.386(18) . ?
C66 H66 0.9300 . ?
C67 C68 1.500(15) . ?
C68 O7 1.250(13) . ?
C68 C69 1.395(15) . ?
C68 Yb2 3.189(13) . ?
C69 C70 1.406(16) . ?
C69 H69 0.9300 . ?
C70 O8 1.267(13) . ?
C70 C71 1.493(16) . ?
C71 C76 1.367(16) . ?
C71 C72 1.408(17) . ?
C72 C73 1.347(16) . ?
C72 H72 0.9300 . ?
C73 C74 1.384(19) . ?
C73 H73 0.9300 . ?
C74 C75 1.357(19) . ?
C74 H74 0.9300 . ?
C75 C76 1.410(17) . ?
C75 H75 0.9300 . ?
C76 H76 0.9300 . ?
C77 C78 1.36(2) . ?
C77 C82 1.364(19) . ?
C77 H77 0.9300 . ?
C78 C79 1.41(2) . ?
C78 H78 0.9300 . ?
C79 C80 1.35(2) . ?
C79 H79 0.9300 . ?
C80 C81 1.390(19) . ?
C80 H80 0.9300 . ?
C81 C82 1.375(18) . ?
C81 H81 0.9300 . ?
C82 C83 1.488(17) . ?
C83 O9 1.264(14) . ?
C83 C84 1.396(16) . ?
C84 C85 1.440(17) . ?
C84 H84 0.9300 . ?
C85 O10 1.250(13) . ?
C85 C86 1.519(17) . ?
C86 C87 1.363(16) . ?
C86 C91 1.369(17) . ?
C87 C88 1.358(18) . ?
C87 H87 0.9300 . ?
C88 C89 1.35(2) . ?
C88 H88 0.9300 . ?
C89 C90 1.38(2) . ?
C89 H89 0.9300 . ?
C90 C91 1.373(17) . ?
C90 H90 0.9300 . ?
C91 H91 0.9300 . ?
C92 C97 1.391(18) . ?
C92 C93 1.395(19) . ?
C92 H92 0.9300 . ?
C93 C94 1.35(2) . ?
C93 H93 0.9300 . ?
C94 C95 1.40(2) . ?
C94 H94 0.9300 . ?
C95 C96 1.38(2) . ?
C95 H95 0.9300 . ?
C96 C97 1.369(16) . ?
C96 H96 0.9300 . ?
C97 C98 1.489(17) . ?
C98 O11 1.290(14) . ?
C98 C99 1.392(16) . ?
C99 C100 1.406(17) . ?
C99 H99 0.9300 . ?
C100 O12 1.255(14) . ?
C100 C101 1.489(17) . ?
C101 C102 1.379(18) . ?
C101 C106 1.385(18) . ?
C102 C103 1.416(18) . ?
C102 H102 0.9300 . ?
C103 C104 1.37(2) . ?
C103 H103 0.9300 . ?
C104 C105 1.32(2) . ?
C104 H104 0.9300 . ?
C105 C106 1.379(19) . ?
C105 H105 0.9300 . ?
C106 H106 0.9300 . ?
C107 O13 1.416(14) . ?
C107 C108 1.500(19) . ?
C107 H10C 0.9700 . ?
C107 H10D 0.9700 . ?
C108 H10E 0.9600 . ?
C108 H10F 0.9600 . ?
C108 H10G 0.9600 . ?
N1 Yb1 2.577(9) . ?
N2 Yb1 2.531(9) . ?
O1 Yb1 2.300(7) . ?
O2 Yb1 2.282(7) . ?
O3 Yb1 2.249(8) . ?
O4 Yb1 2.293(7) . ?
O5 Yb1 2.290(8) . ?
O6 Yb1 2.263(8) . ?
O7 Yb2 2.260(8) . ?
O8 Yb2 2.257(8) . ?
O9 Yb2 2.253(8) . ?
O10 Yb2 2.224(8) . ?
O11 Yb2 2.255(8) . ?
O12 Yb2 2.240(8) . ?
O13 Yb2 2.364(9) . ?
O13 H1D 0.851(14) . ?
Yb2 H1D 2.1(3) . ?
