#------------------------------------------------------------------------------
#$Date: 2023-11-10 01:52:48 +0200 (Fri, 10 Nov 2023) $
#$Revision: 287496 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/44/7714432.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_7714432
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                 98.852(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.3289(6)
_cell_length_b                   20.9947(12)
_cell_length_c                   21.4061(12)
_cell_measurement_reflns_used    5769
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.7610
_cell_measurement_theta_min      3.8530
_cell_volume                     4586.7(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  0.0458
_diffrn_reflns_av_unetI/netI     0.1045
_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       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19918
_diffrn_reflns_point_group_measured_fraction_full 0.873
_diffrn_reflns_point_group_measured_fraction_max 0.873
_diffrn_reflns_theta_full        25.098
_diffrn_reflns_theta_max         25.098
_diffrn_reflns_theta_min         3.481
_exptl_absorpt_coefficient_mu    2.092
_exptl_absorpt_correction_T_max  0.618
_exptl_absorpt_correction_T_min  0.488
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2012'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_description       block
_exptl_crystal_F_000             2004
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.23
_refine_diff_density_max         1.767
_refine_diff_density_min         -0.998
_refine_diff_density_rms         0.098
_refine_ls_abs_structure_details
;
 Flack x determined using 3607 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.017(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1142
_refine_ls_number_reflns         14260
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0734
_refine_ls_R_factor_gt           0.0543
_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)+(0.0094P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0828
_refine_ls_wR_factor_ref         0.0899
_reflns_Friedel_coverage         0.700
_reflns_Friedel_fraction_full    0.741
_reflns_Friedel_fraction_max     0.741
_reflns_number_gt                11501
_reflns_number_total             14260
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt03324d2.cif
_cod_data_source_block           D-2
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7714432
_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 0.6321(12) 0.3920(6) 0.1936(6) 0.049(4) Uani 1 1 d . . . . .
H1 H 0.5461 0.4064 0.1902 0.059 Uiso 1 1 calc R U . . .
C2 C 0.6844(12) 0.3833(7) 0.1398(6) 0.049(3) Uani 1 1 d . . . . .
H2 H 0.6333 0.3909 0.1008 0.059 Uiso 1 1 calc R U . . .
C3 C 0.8759(13) 0.3541(6) 0.2000(6) 0.055(4) Uani 1 1 d . . . . .
H3 H 0.9629 0.3414 0.2030 0.066 Uiso 1 1 calc R U . . .
C4 C 0.8248(10) 0.3613(5) 0.2546(5) 0.029(3) Uani 1 1 d . . . . .
C5 C 0.8934(11) 0.3450(5) 0.3186(6) 0.035(3) Uani 1 1 d . . . . .
C6 C 1.0149(11) 0.3186(6) 0.3261(6) 0.040(3) Uani 1 1 d . . . . .
H6 H 1.0571 0.3126 0.2912 0.048 Uiso 1 1 calc R U . . .
C7 C 1.0766(11) 0.3005(5) 0.3861(6) 0.030(3) Uani 1 1 d . . . . .
C8 C 1.0119(12) 0.3123(6) 0.4367(7) 0.040(3) Uani 1 1 d . . . . .
C9 C 0.8904(12) 0.3408(5) 0.4238(6) 0.040(3) Uani 1 1 d . . . . .
H9 H 0.8472 0.3501 0.4578 0.049 Uiso 1 1 calc R U . . .
C10 C 1.2096(13) 0.2670(6) 0.3993(7) 0.045(4) Uani 1 1 d . . . . .
H10A H 1.2066 0.2279 0.3751 0.054 Uiso 1 1 calc R U . . .
H10B H 1.2766 0.2943 0.3863 0.054 Uiso 1 1 calc R U . . .
C11 C 1.2435(13) 0.2524(6) 0.4683(7) 0.055(4) Uani 1 1 d . . . . .
H11 H 1.3275 0.2306 0.4804 0.065 Uiso 1 1 calc R U . . .
C12 C 1.2243(13) 0.3117(6) 0.5072(8) 0.068(5) Uani 1 1 d . . . . .
H12A H 1.2402 0.3515 0.4866 0.081 Uiso 1 1 calc R U . . .
H12B H 1.2703 0.3104 0.5503 0.081 Uiso 1 1 calc R U . . .
C13 C 1.0770(15) 0.2927(6) 0.5004(7) 0.060(4) Uani 1 1 d . . . . .
H13 H 1.0314 0.3032 0.5360 0.072 Uiso 1 1 calc R U . . .
C14 C 1.1255(14) 0.2226(7) 0.4965(7) 0.053(4) Uani 1 1 d . . . . .
C15 C 1.0374(14) 0.1763(6) 0.4546(7) 0.068(5) Uani 1 1 d . . . . .
H15A H 1.0875 0.1396 0.4461 0.102 Uiso 1 1 calc R U . . .
H15B H 1.0030 0.1968 0.4155 0.102 Uiso 1 1 calc R U . . .
H15C H 0.9665 0.1632 0.4759 0.102 Uiso 1 1 calc R U . . .
C16 C 1.1640(17) 0.1936(7) 0.5610(8) 0.095(6) Uani 1 1 d . . . . .
H16A H 1.0866 0.1817 0.5780 0.143 Uiso 1 1 calc R U . . .
H16B H 1.2130 0.2242 0.5886 0.143 Uiso 1 1 calc R U . . .
H16C H 1.2170 0.1566 0.5578 0.143 Uiso 1 1 calc R U . . .
C17 C 0.6896(13) 0.1865(7) 0.2311(8) 0.059(4) Uani 1 1 d . . . . .
H17 H 0.6886 0.2291 0.2191 0.071 Uiso 1 1 calc R U . . .
C18 C 0.7124(15) 0.1411(9) 0.1883(8) 0.073(5) Uani 1 1 d . . . . .
H18 H 0.7317 0.1532 0.1489 0.088 Uiso 1 1 calc R U . . .
C19 C 0.7067(17) 0.0787(9) 0.2032(10) 0.090(6) Uani 1 1 d . . . . .
H19 H 0.7173 0.0474 0.1736 0.108 Uiso 1 1 calc R U . . .
C20 C 0.686(2) 0.0630(8) 0.2606(10) 0.107(8) Uani 1 1 d . . . . .
H20 H 0.6865 0.0202 0.2716 0.129 Uiso 1 1 calc R U . . .
C21 C 0.6627(18) 0.1076(7) 0.3047(8) 0.084(6) Uani 1 1 d . . . . .
H21 H 0.6434 0.0945 0.3437 0.101 Uiso 1 1 calc R U . . .
C22 C 0.6683(12) 0.1719(6) 0.2911(7) 0.043(3) Uani 1 1 d . . . . .
C23 C 0.6412(11) 0.2227(5) 0.3351(7) 0.037(3) Uani 1 1 d . . . . .
C24 C 0.6541(12) 0.2106(6) 0.4000(7) 0.043(3) Uani 1 1 d . . . . .
H24 H 0.6823 0.1701 0.4136 0.052 Uiso 1 1 calc R U . . .
C25 C 0.6290(11) 0.2530(6) 0.4457(7) 0.038(3) Uani 1 1 d . . . . .
C26 C 0.6478(13) 0.2368(6) 0.5144(7) 0.043(4) Uani 1 1 d . . . . .
C27 C 0.6979(14) 0.1794(7) 0.5373(8) 0.063(4) Uani 1 1 d . . . . .
H27 H 0.7196 0.1489 0.5093 0.076 Uiso 1 1 calc R U . . .
C28 C 0.7169(16) 0.1661(8) 0.6015(8) 0.070(5) Uani 1 1 d . . . . .
H28 H 0.7539 0.1276 0.6164 0.084 Uiso 1 1 calc R U . . .
C29 C 0.6810(17) 0.2096(9) 0.6424(8) 0.081(5) Uani 1 1 d . . . . .
H29 H 0.6900 0.2006 0.6854 0.097 Uiso 1 1 calc R U . . .
C30 C 0.633(2) 0.2649(9) 0.6201(8) 0.096(7) Uani 1 1 d . . . . .
H30 H 0.6119 0.2951 0.6487 0.116 Uiso 1 1 calc R U . . .
C31 C 0.6138(17) 0.2796(7) 0.5582(7) 0.074(5) Uani 1 1 d . . . . .
H31 H 0.5773 0.3187 0.5449 0.089 Uiso 1 1 calc R U . . .
C32 C 0.3099(13) 0.3443(6) 0.1482(7) 0.059(4) Uani 1 1 d . . . . .
H32 H 0.3719 0.3153 0.1671 0.071 Uiso 1 1 calc R U . . .
C33 C 0.2705(15) 0.3412(8) 0.0841(8) 0.075(5) Uani 1 1 d . . . . .
H33 H 0.3042 0.3095 0.0608 0.090 Uiso 1 1 calc R U . . .
C34 C 0.1828(14) 0.3837(9) 0.0540(7) 0.070(5) Uani 1 1 d . . . . .
H34 H 0.1576 0.3824 0.0104 0.084 Uiso 1 1 calc R U . . .
C35 C 0.1342(14) 0.4273(8) 0.0896(8) 0.074(5) Uani 1 1 d . . . . .
H35 H 0.0723 0.4558 0.0698 0.089 Uiso 1 1 calc R U . . .
C36 C 0.1717(12) 0.4320(7) 0.1545(7) 0.060(4) Uani 1 1 d . . . . .
H36 H 0.1368 0.4640 0.1769 0.072 Uiso 1 1 calc R U . . .
C37 C 0.2606(11) 0.3894(5) 0.1859(6) 0.039(3) Uani 1 1 d . . . . .
C38 C 0.3122(11) 0.3942(5) 0.2539(6) 0.039(3) Uani 1 1 d . . . . .
C39 C 0.2492(11) 0.4299(6) 0.2950(6) 0.042(3) Uani 1 1 d . . . . .
H39 H 0.1735 0.4519 0.2785 0.051 Uiso 1 1 calc R U . . .
C40 C 0.2940(11) 0.4342(5) 0.3595(6) 0.038(3) Uani 1 1 d . . . . .
C41 C 0.2146(11) 0.4679(6) 0.4026(7) 0.039(3) Uani 1 1 d . . . . .
C42 C 0.0793(13) 0.4784(6) 0.3839(8) 0.058(4) Uani 1 1 d . . . . .
H42 H 0.0376 0.4675 0.3437 0.070 Uiso 1 1 calc R U . . .
C43 C 0.0107(16) 0.5059(7) 0.4284(10) 0.082(6) Uani 1 1 d . . . . .
H43 H -0.0790 0.5123 0.4174 0.098 Uiso 1 1 calc R U . . .
C44 C 0.070(2) 0.5239(7) 0.4873(11) 0.085(7) Uani 1 1 d . . . . .
H44 H 0.0216 0.5429 0.5155 0.102 Uiso 1 1 calc R U . . .
C45 C 0.200(2) 0.5135(7) 0.5039(8) 0.074(5) Uani 1 1 d . . . . .
H45 H 0.2421 0.5249 0.5440 0.089 Uiso 1 1 calc R U . . .
C46 C 0.2721(15) 0.4855(6) 0.4605(8) 0.055(4) Uani 1 1 d . . . . .
H46 H 0.3617 0.4790 0.4722 0.066 Uiso 1 1 calc R U . . .
C47 C 0.4330(13) 0.5723(6) 0.2306(7) 0.052(4) Uani 1 1 d . . . . .
H47 H 0.3965 0.5318 0.2248 0.062 Uiso 1 1 calc R U . . .
C48 C 0.3950(14) 0.6180(9) 0.1866(8) 0.068(5) Uani 1 1 d . . . . .
H48 H 0.3322 0.6092 0.1517 0.081 Uiso 1 1 calc R U . . .
C49 C 0.4514(18) 0.6782(9) 0.1946(9) 0.084(6) Uani 1 1 d . . . . .
H49 H 0.4269 0.7096 0.1644 0.101 Uiso 1 1 calc R U . . .
C50 C 0.5418(19) 0.6918(7) 0.2459(9) 0.087(6) Uani 1 1 d . . . . .
H50 H 0.5802 0.7319 0.2510 0.104 Uiso 1 1 calc R U . . .
C51 C 0.5753(17) 0.6448(7) 0.2902(8) 0.065(4) Uani 1 1 d . . . . .
H51 H 0.6349 0.6542 0.3261 0.078 Uiso 1 1 calc R U . . .
C52 C 0.5233(11) 0.5839(6) 0.2831(6) 0.037(3) Uani 1 1 d . . . . .
C53 C 0.5624(11) 0.5315(6) 0.3306(6) 0.036(3) Uani 1 1 d . . . . .
C54 C 0.5916(11) 0.5452(6) 0.3943(6) 0.037(3) Uani 1 1 d . . . . .
H54 H 0.5756 0.5863 0.4073 0.045 Uiso 1 1 calc R U . . .
C55 C 0.6435(10) 0.5015(6) 0.4404(6) 0.035(3) Uani 1 1 d . . . . .
C56 C 0.6713(12) 0.5236(6) 0.5082(6) 0.037(3) Uani 1 1 d . . . . .
C57 C 0.6111(14) 0.5742(7) 0.5310(7) 0.054(4) Uani 1 1 d . . . . .
H57 H 0.5489 0.5973 0.5041 0.065 Uiso 1 1 calc R U . . .
C58 C 0.6410(16) 0.5918(8) 0.5936(8) 0.070(5) Uani 1 1 d . . . . .
H58 H 0.5954 0.6251 0.6090 0.084 Uiso 1 1 calc R U . . .
C59 C 0.737(2) 0.5611(9) 0.6331(9) 0.086(6) Uani 1 1 d . . . . .
H59 H 0.7600 0.5751 0.6746 0.103 Uiso 1 1 calc R U . . .
C60 C 0.7987(17) 0.5098(9) 0.6120(8) 0.082(5) Uani 1 1 d . . . . .
H60 H 0.8638 0.4883 0.6386 0.098 Uiso 1 1 calc R U . . .
C61 C 0.7618(15) 0.4903(7) 0.5489(7) 0.061(4) Uani 1 1 d . . . . .
H61 H 0.7996 0.4540 0.5346 0.073 Uiso 1 1 calc R U . . .
C62 C 1.0156(15) 0.3007(7) 0.8269(8) 0.063(4) Uani 1 1 d . . . . .
H62 H 1.0278 0.2971 0.8708 0.075 Uiso 1 1 calc R U . . .
C63 C 1.0603(17) 0.2528(8) 0.7910(9) 0.081(5) Uani 1 1 d . . . . .
H63 H 1.1065 0.2186 0.8109 0.097 Uiso 1 1 calc R U . . .
C64 C 1.0367(17) 0.2557(9) 0.7264(9) 0.080(6) Uani 1 1 d . . . . .
H64 H 1.0643 0.2229 0.7023 0.095 Uiso 1 1 calc R U . . .
C65 C 0.9714(19) 0.3080(9) 0.6971(9) 0.096(6) Uani 1 1 d . . . . .
H65 H 0.9541 0.3101 0.6532 0.115 Uiso 1 1 calc R U . . .
C66 C 0.9319(18) 0.3568(9) 0.7327(7) 0.087(6) Uani 1 1 d . . . . .
H66 H 0.8905 0.3923 0.7127 0.104 Uiso 1 1 calc R U . . .
C67 C 0.9534(14) 0.3535(6) 0.7984(6) 0.050(4) Uani 1 1 d . . . . .
C68 C 0.9067(12) 0.4041(6) 0.8387(6) 0.045(3) Uani 1 1 d . . . . .
C69 C 0.8856(12) 0.4661(7) 0.8157(6) 0.054(4) Uani 1 1 d . . . . .
H69 H 0.9081 0.4751 0.7762 0.065 Uiso 1 1 calc R U . . .
C70 C 0.8335(11) 0.5154(6) 0.8475(6) 0.037(3) Uani 1 1 d . . . . .
C71 C 0.8204(13) 0.5807(6) 0.8182(6) 0.046(3) Uani 1 1 d . . . . .
C72 C 0.9201(14) 0.6090(7) 0.7927(7) 0.063(4) Uani 1 1 d . . . . .
H72 H 0.9986 0.5876 0.7919 0.076 Uiso 1 1 calc R U . . .
C73 C 0.9020(16) 0.6699(8) 0.7682(8) 0.076(5) Uani 1 1 d . . . . .
H73 H 0.9703 0.6901 0.7524 0.091 Uiso 1 1 calc R U . . .
C74 C 0.7869(16) 0.7005(7) 0.7670(7) 0.071(5) Uani 1 1 d . . . . .
H74 H 0.7767 0.7413 0.7501 0.085 Uiso 1 1 calc R U . . .
C75 C 0.6870(16) 0.6729(7) 0.7897(7) 0.070(5) Uani 1 1 d . . . . .
H75 H 0.6076 0.6942 0.7878 0.084 Uiso 1 1 calc R U . . .
C76 C 0.7020(15) 0.6122(7) 0.8164(7) 0.062(4) Uani 1 1 d . . . . .
H76 H 0.6333 0.5931 0.8327 0.074 Uiso 1 1 calc R U . . .
C77 C 0.5362(14) 0.4174(8) 0.7275(6) 0.066(4) Uani 1 1 d . . . . .
H77 H 0.6213 0.4280 0.7454 0.080 Uiso 1 1 calc R U . . .
C78 C 0.4950(18) 0.4285(10) 0.6640(8) 0.090(6) Uani 1 1 d . . . . .
H78 H 0.5528 0.4452 0.6390 0.108 Uiso 1 1 calc R U . . .
C79 C 0.368(2) 0.4147(9) 0.6381(8) 0.092(6) Uani 1 1 d . . . . .
H79 H 0.3391 0.4233 0.5957 0.110 Uiso 1 1 calc R U . . .
C80 C 0.2858(18) 0.3886(9) 0.6746(9) 0.099(6) Uani 1 1 d . . . . .
H80 H 0.2000 0.3789 0.6569 0.119 Uiso 1 1 calc R U . . .
C81 C 0.3290(14) 0.3761(8) 0.7387(7) 0.072(4) Uani 1 1 d . . . . .
H81 H 0.2727 0.3577 0.7635 0.086 Uiso 1 1 calc R U . . .
C82 C 0.4532(13) 0.3909(5) 0.7643(6) 0.043(3) Uani 1 1 d . . . . .
C83 C 0.5105(13) 0.3799(7) 0.8328(6) 0.048(3) Uani 1 1 d . . . . .
C84 C 0.4503(12) 0.3347(6) 0.8684(6) 0.049(4) Uani 1 1 d . . . . .
H84 H 0.3700 0.3182 0.8499 0.059 Uiso 1 1 calc R U . . .
C85 C 0.5007(13) 0.3132(7) 0.9279(7) 0.052(4) Uani 1 1 d . . . . .
C86 C 0.4379(13) 0.2615(6) 0.9610(7) 0.047(4) Uani 1 1 d . . . . .
C87 C 0.3129(17) 0.2406(8) 0.9377(8) 0.074(5) Uani 1 1 d . . . . .
H87 H 0.2658 0.2586 0.9015 0.088 Uiso 1 1 calc R U . . .
C88 C 0.2588(19) 0.1920(9) 0.9696(10) 0.094(7) Uani 1 1 d . . . . .
H88 H 0.1757 0.1769 0.9532 0.113 Uiso 1 1 calc R U . . .
C89 C 0.321(2) 0.1661(8) 1.0225(10) 0.078(6) Uani 1 1 d . . . . .
H89 H 0.2836 0.1332 1.0425 0.093 Uiso 1 1 calc R U . . .
C90 C 0.4416(19) 0.1888(9) 1.0467(9) 0.097(7) Uani 1 1 d . . . . .
H90 H 0.4846 0.1724 1.0847 0.116 Uiso 1 1 calc R U . . .
C91 C 0.5009(16) 0.2352(8) 1.0163(8) 0.076(6) Uani 1 1 d . . . . .
H91 H 0.5844 0.2492 1.0332 0.091 Uiso 1 1 calc R U . . .
C92 C 0.2899(13) 0.4946(7) 0.9542(7) 0.055(4) Uani 1 1 d . . . . .
H92 H 0.3184 0.4587 0.9348 0.066 Uiso 1 1 calc R U . . .
C93 C 0.1605(14) 0.5124(9) 0.9428(8) 0.072(5) Uani 1 1 d . . . . .
H93 H 0.1001 0.4870 0.9175 0.086 Uiso 1 1 calc R U . . .
C94 C 0.1180(15) 0.5691(9) 0.9695(8) 0.083(6) Uani 1 1 d . . . . .
H94 H 0.0303 0.5812 0.9622 0.099 Uiso 1 1 calc R U . . .
C95 C 0.2090(15) 0.6050(8) 1.0058(9) 0.082(5) Uani 1 1 d . . . . .
H95 H 0.1832 0.6435 1.0214 0.098 Uiso 1 1 calc R U . . .
C96 C 0.3393(14) 0.5867(8) 1.0209(8) 0.069(5) Uani 1 1 d . . . . .
H96 H 0.3992 0.6111 1.0477 0.083 Uiso 1 1 calc R U . . .
C97 C 0.3766(13) 0.5306(7) 0.9944(7) 0.049(4) Uani 1 1 d . . . . .
C98 C 0.5208(13) 0.5085(6) 1.0079(7) 0.045(4) Uani 1 1 d . . . . .
C99 C 0.6031(11) 0.5288(6) 1.0597(6) 0.047(4) Uani 1 1 d . . . . .
H99 H 0.5679 0.5532 1.0893 0.056 Uiso 1 1 calc R U . . .
C100 C 0.7399(11) 0.5153(6) 1.0716(6) 0.042(3) Uani 1 1 d . . . . .
C101 C 0.8187(12) 0.5427(6) 1.1281(7) 0.043(3) Uani 1 1 d . . . . .
C102 C 0.7769(14) 0.5436(7) 1.1877(7) 0.061(4) Uani 1 1 d . . . . .
H102 H 0.6922 0.5302 1.1907 0.073 Uiso 1 1 calc R U . . .
C103 C 0.8569(17) 0.5635(8) 1.2419(8) 0.080(6) Uani 1 1 d . . . . .
H103 H 0.8272 0.5635 1.2808 0.096 Uiso 1 1 calc R U . . .
C104 C 0.9809(18) 0.5832(8) 1.2369(10) 0.084(6) Uani 1 1 d . . . . .
H104 H 1.0362 0.5965 1.2730 0.101 Uiso 1 1 calc R U . . .
C105 C 1.0247(16) 0.5840(8) 1.1812(10) 0.079(6) Uani 1 1 d . . . . .
H105 H 1.1083 0.5993 1.1791 0.095 Uiso 1 1 calc R U . . .
C106 C 0.9472(13) 0.5622(7) 1.1266(8) 0.063(4) Uani 1 1 d . . . . .
H106 H 0.9812 0.5607 1.0889 0.076 Uiso 1 1 calc R U . . .
C107 C 0.9043(16) 0.2900(7) 1.0080(8) 0.080(5) Uani 1 1 d . . . . .
H10C H 0.9725 0.2917 0.9816 0.096 Uiso 1 1 calc R U . . .
H10D H 0.8300 0.2677 0.9846 0.096 Uiso 1 1 calc R U . . .
C108 C 0.9531(18) 0.2536(8) 1.0657(8) 0.095(6) Uani 1 1 d . . . . .
H10E H 1.0335 0.2721 1.0862 0.142 Uiso 1 1 calc R U . . .
H10F H 0.9684 0.2102 1.0546 0.142 Uiso 1 1 calc R U . . .
H10G H 0.8891 0.2547 1.0938 0.142 Uiso 1 1 calc R U . . .
N1 N 0.6991(9) 0.3808(6) 0.2517(4) 0.043(3) Uani 1 1 d . . . . .
N2 N 0.8306(9) 0.3559(4) 0.3660(5) 0.034(2) Uani 1 1 d . . . . .
N3 N 0.8084(10) 0.3641(6) 0.1423(5) 0.058(3) Uani 1 1 d . . . . .
O1 O 0.6075(8) 0.2765(4) 0.3121(4) 0.042(2) Uani 1 1 d . . . . .
O2 O 0.5913(8) 0.3109(4) 0.4322(4) 0.045(2) Uani 1 1 d . . . . .
O3 O 0.4168(8) 0.3615(4) 0.2708(4) 0.046(2) Uani 1 1 d . . . . .
O4 O 0.4014(7) 0.4108(4) 0.3865(4) 0.043(2) Uani 1 1 d . . . . .
O5 O 0.5654(8) 0.4755(4) 0.3062(4) 0.041(2) Uani 1 1 d . . . . .
O6 O 0.6661(7) 0.4436(4) 0.4291(4) 0.040(2) Uani 1 1 d . . . . .
O7 O 0.8862(8) 0.3877(5) 0.8934(4) 0.053(3) Uani 1 1 d . . . . .
O8 O 0.7899(8) 0.5088(4) 0.8993(4) 0.049(2) Uani 1 1 d . . . . .
O9 O 0.6142(8) 0.4084(4) 0.8543(4) 0.053(2) Uani 1 1 d . . . . .
O10 O 0.6072(9) 0.3354(4) 0.9605(4) 0.056(3) Uani 1 1 d . . . . .
O11 O 0.5490(8) 0.4688(5) 0.9685(4) 0.058(3) Uani 1 1 d . . . . .
O12 O 0.7946(8) 0.4803(4) 1.0350(4) 0.047(2) Uani 1 1 d . . . . .
O13 O 0.8655(9) 0.3534(5) 1.0202(4) 0.048(2) Uani 1 1 d D . . . .
Yb1 Yb 0.58484(5) 0.37681(2) 0.34949(3) 0.03608(15) Uani 1 1 d . . . . .
Yb2 Yb 0.73362(5) 0.42113(3) 0.94900(3) 0.04511(17) Uani 1 1 d . . . . .
H13A H 0.847(13) 0.362(7) 1.057(3) 0.07(5) 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 123.0(11) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
N3 C2 C1 120.7(12) . . ?
N3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
N3 C3 C4 124.0(11) . . ?
N3 C3 H3 118.0 . . ?
C4 C3 H3 118.0 . . ?
N1 C4 C3 119.2(11) . . ?
N1 C4 C5 115.7(10) . . ?
C3 C4 C5 125.0(11) . . ?
N2 C5 C6 122.7(12) . . ?
N2 C5 C4 116.9(10) . . ?
C6 C5 C4 120.4(11) . . ?
C5 C6 C7 120.2(12) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C8 C7 C6 117.7(11) . . ?
C8 C7 C10 117.9(12) . . ?
C6 C7 C10 124.4(12) . . ?
C7 C8 C9 117.2(12) . . ?
C7 C8 C13 117.8(12) . . ?
C9 C8 C13 125.0(13) . . ?
N2 C9 C8 124.4(12) . . ?
N2 C9 H9 117.8 . . ?
C8 C9 H9 117.8 . . ?
C11 C10 C7 110.1(11) . . ?
C11 C10 H10A 109.6 . . ?
C7 C10 H10A 109.6 . . ?
C11 C10 H10B 109.6 . . ?
C7 C10 H10B 109.6 . . ?
H10A C10 H10B 108.2 . . ?
C10 C11 C12 109.8(12) . . ?
C10 C11 C14 112.5(11) . . ?
C12 C11 C14 86.7(11) . . ?
C10 C11 H11 114.9 . . ?
C12 C11 H11 114.9 . . ?
C14 C11 H11 114.9 . . ?
C11 C12 C13 87.0(10) . . ?
C11 C12 H12A 114.2 . . ?
C13 C12 H12A 114.2 . . ?
C11 C12 H12B 114.2 . . ?
C13 C12 H12B 114.2 . . ?
H12A C12 H12B 111.3 . . ?
C8 C13 C12 108.2(13) . . ?
C8 C13 C14 108.4(11) . . ?
C12 C13 C14 86.0(10) . . ?
C8 C13 H13 116.7 . . ?
C12 C13 H13 116.7 . . ?
C14 C13 H13 116.7 . . ?
C16 C14 C15 109.3(13) . . ?
C16 C14 C13 111.9(12) . . ?
C15 C14 C13 117.8(11) . . ?
C16 C14 C11 113.7(13) . . ?
C15 C14 C11 117.2(12) . . ?
C13 C14 C11 85.4(11) . . ?
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 . . ?
C18 C17 C22 122.7(15) . . ?
C18 C17 H17 118.7 . . ?
C22 C17 H17 118.7 . . ?
C19 C18 C17 119.9(17) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C20 C19 C18 118.7(18) . . ?
C20 C19 H19 120.7 . . ?
C18 C19 H19 120.7 . . ?
C19 C20 C21 122.6(18) . . ?
C19 C20 H20 118.7 . . ?
C21 C20 H20 118.7 . . ?
C20 C21 C22 120.1(16) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C17 C22 C21 115.7(14) . . ?
C17 C22 C23 120.5(12) . . ?
C21 C22 C23 123.5(14) . . ?
O1 C23 C24 121.9(12) . . ?
O1 C23 C22 117.8(13) . . ?
C24 C23 C22 120.3(11) . . ?
C25 C24 C23 126.1(12) . . ?
C25 C24 H24 117.0 . . ?
C23 C24 H24 117.0 . . ?
O2 C25 C24 122.2(13) . . ?
O2 C25 C26 115.0(12) . . ?
C24 C25 C26 122.8(12) . . ?
C27 C26 C31 116.6(15) . . ?
C27 C26 C25 122.5(14) . . ?
C31 C26 C25 120.9(13) . . ?
C26 C27 C28 121.3(15) . . ?
C26 C27 H27 119.3 . . ?
C28 C27 H27 119.3 . . ?
C29 C28 C27 119.6(15) . . ?
C29 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
C30 C29 C28 118.9(17) . . ?
C30 C29 H29 120.6 . . ?
C28 C29 H29 120.6 . . ?
C29 C30 C31 123.2(18) . . ?
C29 C30 H30 118.4 . . ?
C31 C30 H30 118.4 . . ?
C30 C31 C26 120.3(15) . . ?
C30 C31 H31 119.8 . . ?
C26 C31 H31 119.8 . . ?
C33 C32 C37 122.4(14) . . ?
C33 C32 H32 118.8 . . ?
C37 C32 H32 118.8 . . ?
C34 C33 C32 121.0(16) . . ?
C34 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
C35 C34 C33 117.5(15) . . ?
C35 C34 H34 121.3 . . ?
C33 C34 H34 121.3 . . ?
C34 C35 C36 123.2(15) . . ?
C34 C35 H35 118.4 . . ?
C36 C35 H35 118.4 . . ?
C37 C36 C35 120.2(14) . . ?
C37 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C36 C37 C32 115.7(13) . . ?
C36 C37 C38 123.3(12) . . ?
C32 C37 C38 120.7(11) . . ?
O3 C38 C39 124.3(12) . . ?
O3 C38 C37 113.8(11) . . ?
C39 C38 C37 121.8(11) . . ?
C40 C39 C38 123.2(11) . . ?
C40 C39 H39 118.4 . . ?
C38 C39 H39 118.4 . . ?
O4 C40 C39 124.2(12) . . ?
O4 C40 C41 115.1(12) . . ?
C39 C40 C41 120.8(11) . . ?
C46 C41 C42 119.8(13) . . ?
C46 C41 C40 119.4(12) . . ?
C42 C41 C40 120.6(13) . . ?
C43 C42 C41 117.1(15) . . ?
C43 C42 H42 121.4 . . ?
C41 C42 H42 121.4 . . ?
C44 C43 C42 122.8(16) . . ?
C44 C43 H43 118.6 . . ?
C42 C43 H43 118.6 . . ?
C45 C44 C43 118.8(17) . . ?
C45 C44 H44 120.6 . . ?
C43 C44 H44 120.6 . . ?
C44 C45 C46 119.9(18) . . ?
C44 C45 H45 120.0 . . ?
C46 C45 H45 120.0 . . ?
C41 C46 C45 121.5(15) . . ?
C41 C46 H46 119.2 . . ?
C45 C46 H46 119.2 . . ?
C48 C47 C52 122.1(14) . . ?
C48 C47 H47 119.0 . . ?
C52 C47 H47 119.0 . . ?
C47 C48 C49 119.0(15) . . ?
C47 C48 H48 120.5 . . ?
C49 C48 H48 120.5 . . ?
C50 C49 C48 120.9(16) . . ?
C50 C49 H49 119.5 . . ?
C48 C49 H49 119.5 . . ?
C49 C50 C51 118.4(17) . . ?
C49 C50 H50 120.8 . . ?
C51 C50 H50 120.8 . . ?
C50 C51 C52 122.3(16) . . ?
C50 C51 H51 118.8 . . ?
C52 C51 H51 118.8 . . ?
C47 C52 C51 117.3(12) . . ?
C47 C52 C53 120.1(12) . . ?
C51 C52 C53 122.7(12) . . ?
O5 C53 C54 125.1(12) . . ?
O5 C53 C52 114.3(11) . . ?
C54 C53 C52 120.5(11) . . ?
C53 C54 C55 124.4(12) . . ?
C53 C54 H54 117.8 . . ?
C55 C54 H54 117.8 . . ?
O6 C55 C54 123.9(12) . . ?
O6 C55 C56 117.7(12) . . ?
C54 C55 C56 118.4(11) . . ?
C57 C56 C61 118.5(13) . . ?
C57 C56 C55 123.8(12) . . ?
C61 C56 C55 117.7(13) . . ?
C56 C57 C58 120.8(15) . . ?
C56 C57 H57 119.6 . . ?
C58 C57 H57 119.6 . . ?
C59 C58 C57 120.6(16) . . ?
C59 C58 H58 119.7 . . ?
C57 C58 H58 119.7 . . ?
C58 C59 C60 120.1(17) . . ?
C58 C59 H59 120.0 . . ?
C60 C59 H59 120.0 . . ?
C59 C60 C61 118.5(16) . . ?
C59 C60 H60 120.8 . . ?
C61 C60 H60 120.8 . . ?
C56 C61 C60 121.3(15) . . ?
C56 C61 H61 119.3 . . ?
C60 C61 H61 119.3 . . ?
C67 C62 C63 120.7(15) . . ?
C67 C62 H62 119.7 . . ?
C63 C62 H62 119.7 . . ?
C64 C63 C62 120.4(17) . . ?
C64 C63 H63 119.8 . . ?
C62 C63 H63 119.8 . . ?
C63 C64 C65 119.4(17) . . ?
C63 C64 H64 120.3 . . ?
C65 C64 H64 120.3 . . ?
C66 C65 C64 120.3(18) . . ?
C66 C65 H65 119.9 . . ?
C64 C65 H65 119.9 . . ?
C65 C66 C67 120.6(17) . . ?
C65 C66 H66 119.7 . . ?
C67 C66 H66 119.7 . . ?
C62 C67 C66 118.6(14) . . ?
C62 C67 C68 119.1(13) . . ?
C66 C67 C68 122.2(14) . . ?
O7 C68 C69 122.7(12) . . ?
O7 C68 C67 117.0(12) . . ?
C69 C68 C67 120.3(12) . . ?
C70 C69 C68 124.8(13) . . ?
C70 C69 H69 117.6 . . ?
C68 C69 H69 117.6 . . ?
O8 C70 C69 124.3(13) . . ?
O8 C70 C71 116.2(11) . . ?
C69 C70 C71 119.4(12) . . ?
C72 C71 C76 119.7(13) . . ?
C72 C71 C70 122.3(13) . . ?
C76 C71 C70 118.0(12) . . ?
C71 C72 C73 119.0(14) . . ?
C71 C72 H72 120.5 . . ?
C73 C72 H72 120.5 . . ?
C74 C73 C72 121.0(14) . . ?
C74 C73 H73 119.5 . . ?
C72 C73 H73 119.5 . . ?
C75 C74 C73 120.9(16) . . ?
C75 C74 H74 119.5 . . ?
C73 C74 H74 119.5 . . ?
C74 C75 C76 120.1(15) . . ?
C74 C75 H75 120.0 . . ?
C76 C75 H75 120.0 . . ?
C71 C76 C75 119.3(13) . . ?
C71 C76 H76 120.3 . . ?
C75 C76 H76 120.3 . . ?
C82 C77 C78 120.6(15) . . ?
C82 C77 H77 119.7 . . ?
C78 C77 H77 119.7 . . ?
C79 C78 C77 119.6(17) . . ?
C79 C78 H78 120.2 . . ?
C77 C78 H78 120.2 . . ?
C80 C79 C78 119.8(17) . . ?
C80 C79 H79 120.1 . . ?
C78 C79 H79 120.1 . . ?
C79 C80 C81 120.3(16) . . ?
C79 C80 H80 119.8 . . ?
C81 C80 H80 119.8 . . ?
C82 C81 C80 119.6(15) . . ?
C82 C81 H81 120.2 . . ?
C80 C81 H81 120.2 . . ?
C81 C82 C77 120.0(13) . . ?
C81 C82 C83 124.3(13) . . ?
C77 C82 C83 115.7(12) . . ?
O9 C83 C84 122.8(12) . . ?
O9 C83 C82 118.1(13) . . ?
C84 C83 C82 119.0(12) . . ?
C85 C84 C83 125.6(12) . . ?
C85 C84 H84 117.2 . . ?
C83 C84 H84 117.2 . . ?
O10 C85 C84 123.3(13) . . ?
O10 C85 C86 113.6(13) . . ?
C84 C85 C86 123.1(13) . . ?
C91 C86 C87 118.3(14) . . ?
C91 C86 C85 121.1(14) . . ?
C87 C86 C85 120.6(14) . . ?
C86 C87 C88 118.7(16) . . ?
C86 C87 H87 120.6 . . ?
C88 C87 H87 120.6 . . ?
C89 C88 C87 122.4(18) . . ?
C89 C88 H88 118.8 . . ?
C87 C88 H88 118.8 . . ?
C88 C89 C90 118.7(18) . . ?
C88 C89 H89 120.7 . . ?
C90 C89 H89 120.7 . . ?
C89 C90 C91 121.2(18) . . ?
C89 C90 H90 119.4 . . ?
C91 C90 H90 119.4 . . ?
C90 C91 C86 120.5(16) . . ?
C90 C91 H91 119.7 . . ?
C86 C91 H91 119.7 . . ?
C97 C92 C93 119.0(15) . . ?
C97 C92 H92 120.5 . . ?
C93 C92 H92 120.5 . . ?
C92 C93 C94 120.7(15) . . ?
C92 C93 H93 119.7 . . ?
C94 C93 H93 119.7 . . ?
C95 C94 C93 117.9(14) . . ?
C95 C94 H94 121.1 . . ?
C93 C94 H94 121.1 . . ?
C94 C95 C96 122.8(17) . . ?
C94 C95 H95 118.6 . . ?
C96 C95 H95 118.6 . . ?
C97 C96 C95 117.4(15) . . ?
C97 C96 H96 121.3 . . ?
C95 C96 H96 121.3 . . ?
C92 C97 C96 122.0(13) . . ?
C92 C97 C98 118.0(13) . . ?
C96 C97 C98 120.0(13) . . ?
O11 C98 C99 125.4(12) . . ?
O11 C98 C97 113.0(12) . . ?
C99 C98 C97 121.5(12) . . ?
C98 C99 C100 124.2(13) . . ?
C98 C99 H99 117.9 . . ?
C100 C99 H99 117.9 . . ?
O12 C100 C99 121.9(12) . . ?
O12 C100 C101 119.5(11) . . ?
C99 C100 C101 118.6(12) . . ?
C106 C101 C102 116.2(13) . . ?
C106 C101 C100 120.5(13) . . ?
C102 C101 C100 122.9(12) . . ?
C103 C102 C101 122.5(14) . . ?
C103 C102 H102 118.8 . . ?
C101 C102 H102 118.8 . . ?
C104 C103 C102 118.3(17) . . ?
C104 C103 H103 120.9 . . ?
C102 C103 H103 120.9 . . ?
C105 C104 C103 121.5(18) . . ?
C105 C104 H104 119.3 . . ?
C103 C104 H104 119.3 . . ?
C104 C105 C106 121.1(17) . . ?
C104 C105 H105 119.5 . . ?
C106 C105 H105 119.5 . . ?
C105 C106 C101 120.4(15) . . ?
C105 C106 H106 119.8 . . ?
C101 C106 H106 119.8 . . ?
O13 C107 C108 113.6(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 116.7(10) . . ?
C1 N1 Yb1 121.7(8) . . ?
C4 N1 Yb1 120.8(7) . . ?
C5 N2 C9 117.7(10) . . ?
C5 N2 Yb1 121.8(8) . . ?
C9 N2 Yb1 118.6(8) . . ?
C3 N3 C2 116.3(11) . . ?
C23 O1 Yb1 136.8(9) . . ?
C25 O2 Yb1 136.7(8) . . ?
C38 O3 Yb1 130.9(7) . . ?
C40 O4 Yb1 132.8(8) . . ?
C53 O5 Yb1 132.4(8) . . ?
C55 O6 Yb1 132.8(8) . . ?
C68 O7 Yb2 129.7(8) . . ?
C70 O8 Yb2 131.0(9) . . ?
C83 O9 Yb2 135.9(8) . . ?
C85 O10 Yb2 133.3(9) . . ?
C98 O11 Yb2 135.5(8) . . ?
C100 O12 Yb2 137.5(8) . . ?
C107 O13 Yb2 126.5(9) . . ?
C107 O13 H13A 119(10) . . ?
Yb2 O13 H13A 106(9) . . ?
O2 Yb1 O3 115.4(3) . . ?
O2 Yb1 O6 80.0(3) . . ?
O3 Yb1 O6 143.7(3) . . ?
O2 Yb1 O5 151.4(3) . . ?
O3 Yb1 O5 79.3(3) . . ?
O6 Yb1 O5 75.0(3) . . ?
O2 Yb1 O4 81.0(3) . . ?
O3 Yb1 O4 73.6(3) . . ?
O6 Yb1 O4 77.1(3) . . ?
O5 Yb1 O4 80.2(3) . . ?
O2 Yb1 O1 73.3(3) . . ?
O3 Yb1 O1 73.4(3) . . ?
O6 Yb1 O1 142.2(3) . . ?
O5 Yb1 O1 135.2(3) . . ?
O4 Yb1 O1 123.2(3) . . ?
O2 Yb1 N2 82.9(3) . . ?
O3 Yb1 N2 135.9(3) . . ?
O6 Yb1 N2 75.9(3) . . ?
O5 Yb1 N2 103.8(3) . . ?
O4 Yb1 N2 150.5(3) . . ?
O1 Yb1 N2 74.7(3) . . ?
O2 Yb1 N1 134.9(3) . . ?
O3 Yb1 N1 78.0(3) . . ?
O6 Yb1 N1 115.5(3) . . ?
O5 Yb1 N1 70.0(3) . . ?
O4 Yb1 N1 141.9(3) . . ?
O1 Yb1 N1 70.0(3) . . ?
N2 Yb1 N1 62.8(3) . . ?
O9 Yb2 O12 150.1(3) . . ?
O9 Yb2 O7 79.3(3) . . ?
O12 Yb2 O7 118.9(3) . . ?
O9 Yb2 O8 79.3(3) . . ?
O12 Yb2 O8 82.7(3) . . ?
O7 Yb2 O8 75.5(3) . . ?
O9 Yb2 O11 81.7(3) . . ?
O12 Yb2 O11 74.9(3) . . ?
O7 Yb2 O11 158.2(3) . . ?
O8 Yb2 O11 90.7(3) . . ?
O9 Yb2 O10 75.8(3) . . ?
O12 Yb2 O10 116.7(3) . . ?
O7 Yb2 O10 106.0(3) . . ?
O8 Yb2 O10 154.2(3) . . ?
O11 Yb2 O10 79.3(4) . . ?
O9 Yb2 O13 134.5(3) . . ?
O12 Yb2 O13 75.0(3) . . ?
O7 Yb2 O13 76.7(3) . . ?
O8 Yb2 O13 129.4(3) . . ?
O11 Yb2 O13 124.8(3) . . ?
O10 Yb2 O13 74.7(3) . . ?
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 1.348(13) . ?
C1 C2 1.357(15) . ?
C1 H1 0.9300 . ?
C2 N3 1.337(14) . ?
C2 H2 0.9300 . ?
C3 N3 1.338(15) . ?
C3 C4 1.364(15) . ?
C3 H3 0.9300 . ?
C4 N1 1.353(13) . ?
C4 C5 1.482(15) . ?
C5 N2 1.306(13) . ?
C5 C6 1.358(15) . ?
C6 C7 1.396(16) . ?
C6 H6 0.9300 . ?
C7 C8 1.379(17) . ?
C7 C10 1.530(16) . ?
C8 C9 1.380(16) . ?
C8 C13 1.483(17) . ?
C9 N2 1.334(13) . ?
C9 H9 0.9300 . ?
C10 C11 1.496(18) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.529(17) . ?
C11 C14 1.570(19) . ?
C11 H11 0.9800 . ?
C12 C13 1.559(19) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.562(17) . ?
C13 H13 0.9800 . ?
C14 C16 1.507(19) . ?
C14 C15 1.525(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 C18 1.369(19) . ?
C17 C22 1.371(18) . ?
C17 H17 0.9300 . ?
C18 C19 1.35(2) . ?
C18 H18 0.9300 . ?
C19 C20 1.32(2) . ?
C19 H19 0.9300 . ?
C20 C21 1.38(2) . ?
C20 H20 0.9300 . ?
C21 C22 1.383(17) . ?
C21 H21 0.9300 . ?
C22 C23 1.478(16) . ?
C23 O1 1.259(13) . ?
C23 C24 1.399(17) . ?
C24 C25 1.376(16) . ?
C24 H24 0.9300 . ?
C25 O2 1.294(14) . ?
C25 C26 1.492(18) . ?
C26 C27 1.372(18) . ?
C26 C31 1.383(19) . ?
C27 C28 1.386(18) . ?
C27 H27 0.9300 . ?
C28 C29 1.35(2) . ?
C28 H28 0.9300 . ?
C29 C30 1.32(2) . ?
C29 H29 0.9300 . ?
C30 C31 1.35(2) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 C33 1.372(18) . ?
C32 C37 1.391(16) . ?
C32 H32 0.9300 . ?
C33 C34 1.36(2) . ?
C33 H33 0.9300 . ?
C34 C35 1.34(2) . ?
C34 H34 0.9300 . ?
C35 C36 1.388(17) . ?
C35 H35 0.9300 . ?
C36 C37 1.381(16) . ?
C36 H36 0.9300 . ?
C37 C38 1.473(15) . ?
C38 O3 1.283(13) . ?
C38 C39 1.391(15) . ?
C39 C40 1.390(15) . ?
C39 H39 0.9300 . ?
C40 O4 1.268(13) . ?
C40 C41 1.503(16) . ?
C41 C46 1.342(18) . ?
C41 C42 1.410(17) . ?
C42 C43 1.395(19) . ?
C42 H42 0.9300 . ?
C43 C44 1.37(2) . ?
C43 H43 0.9300 . ?
C44 C45 1.36(2) . ?
C44 H44 0.9300 . ?
C45 C46 1.40(2) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C47 C48 1.360(18) . ?
C47 C52 1.367(17) . ?
C47 H47 0.9300 . ?
C48 C49 1.391(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 1.386(19) . ?
C51 H51 0.9300 . ?
C52 C53 1.510(16) . ?
C53 O5 1.288(14) . ?
C53 C54 1.381(16) . ?
C54 C55 1.393(16) . ?
C54 H54 0.9300 . ?
C55 O6 1.268(13) . ?
C55 C56 1.509(16) . ?
C56 C57 1.359(17) . ?
C56 C61 1.368(18) . ?
C57 C58 1.378(18) . ?
C57 H57 0.9300 . ?
C58 C59 1.36(2) . ?
C58 H58 0.9300 . ?
C59 C60 1.37(2) . ?
C59 H59 0.9300 . ?
C60 C61 1.405(19) . ?
C60 H60 0.9300 . ?
C61 H61 0.9300 . ?
C62 C67 1.376(18) . ?
C62 C63 1.389(19) . ?
C62 H62 0.9300 . ?
C63 C64 1.37(2) . ?
C63 H63 0.9300 . ?
C64 C65 1.39(2) . ?
C64 H64 0.9300 . ?
C65 C66 1.38(2) . ?
C65 H65 0.9300 . ?
C66 C67 1.391(17) . ?
C66 H66 0.9300 . ?
C67 C68 1.494(16) . ?
C68 O7 1.268(13) . ?
C68 C69 1.397(17) . ?
C69 C70 1.391(17) . ?
C69 H69 0.9300 . ?
C70 O8 1.266(13) . ?
C70 C71 1.506(17) . ?
C71 C72 1.373(17) . ?
C71 C76 1.385(17) . ?
C72 C73 1.384(19) . ?
C72 H72 0.9300 . ?
C73 C74 1.348(19) . ?
C73 H73 0.9300 . ?
C74 C75 1.338(19) . ?
C74 H74 0.9300 . ?
C75 C76 1.396(18) . ?
C75 H75 0.9300 . ?
C76 H76 0.9300 . ?
C77 C82 1.369(16) . ?
C77 C78 1.379(18) . ?
C77 H77 0.9300 . ?
C78 C79 1.37(2) . ?
C78 H78 0.9300 . ?
C79 C80 1.36(2) . ?
C79 H79 0.9300 . ?
C80 C81 1.401(19) . ?
C80 H80 0.9300 . ?
C81 C82 1.351(17) . ?
C81 H81 0.9300 . ?
C82 C83 1.511(16) . ?
C83 O9 1.251(14) . ?
C83 C84 1.419(17) . ?
C84 C85 1.375(17) . ?
C84 H84 0.9300 . ?
C85 O10 1.296(14) . ?
C85 C86 1.498(17) . ?
C86 C91 1.376(19) . ?
C86 C87 1.382(19) . ?
C87 C88 1.39(2) . ?
C87 H87 0.9300 . ?
C88 C89 1.33(2) . ?
C88 H88 0.9300 . ?
C89 C90 1.36(2) . ?
C89 H89 0.9300 . ?
C90 C91 1.37(2) . ?
C90 H90 0.9300 . ?
C91 H91 0.9300 . ?
C92 C97 1.370(18) . ?
C92 C93 1.373(18) . ?
C92 H92 0.9300 . ?
C93 C94 1.42(2) . ?
C93 H93 0.9300 . ?
C94 C95 1.35(2) . ?
C94 H94 0.9300 . ?
C95 C96 1.389(18) . ?
C95 H95 0.9300 . ?
C96 C97 1.386(19) . ?
C96 H96 0.9300 . ?
C97 C98 1.545(17) . ?
C98 O11 1.252(14) . ?
C98 C99 1.357(17) . ?
C99 C100 1.425(15) . ?
C99 H99 0.9300 . ?
C100 O12 1.269(14) . ?
C100 C101 1.466(17) . ?
C101 C106 1.395(17) . ?
C101 C102 1.410(17) . ?
C102 C103 1.382(19) . ?
C102 H102 0.9300 . ?
C103 C104 1.37(2) . ?
C103 H103 0.9300 . ?
C104 C105 1.34(2) . ?
C104 H104 0.9300 . ?
C105 C106 1.39(2) . ?
C105 H105 0.9300 . ?
C106 H106 0.9300 . ?
C107 O13 1.424(16) . ?
C107 C108 1.474(19) . ?
C107 H10C 0.9700 . ?
C107 H10D 0.9700 . ?
C108 H10E 0.9600 . ?
C108 H10F 0.9600 . ?
C108 H10G 0.9600 . ?
N1 Yb1 2.558(9) . ?
N2 Yb1 2.546(9) . ?
O1 Yb1 2.278(9) . ?
O2 Yb1 2.240(8) . ?
O3 Yb1 2.248(8) . ?
O4 Yb1 2.278(7) . ?
O5 Yb1 2.267(8) . ?
O6 Yb1 2.266(8) . ?
O7 Yb2 2.230(8) . ?
O8 Yb2 2.247(9) . ?
O9 Yb2 2.221(8) . ?
O10 Yb2 2.258(9) . ?
O11 Yb2 2.249(8) . ?
O12 Yb2 2.230(9) . ?
O13 Yb2 2.359(9) . ?
O13 H13A 0.853(14) . ?
