# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_10
_database_code_depnum_ccdc_archive 'CCDC 2080819'
loop_
_audit_author_name
_audit_author_address
'Jianhua Cheng'
;CIAC, CAS
China
;
_audit_update_record             
;
2021-04-28 deposited with the CCDC.	2021-12-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            '[(TpAd,iPr)Yb(CS2)]2'
_chemical_melting_point          ?
_chemical_formula_moiety         'C53 H78 B N6 O S2 Yb [+ Hexane]'
_chemical_formula_sum            'C53 H78 B N6 O S2 Yb'
_chemical_formula_weight         1063.18

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'
B B 0.0013 0.0007 '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'
S S 0.1246 0.1234 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   13.2709(12)
_cell_length_b                   15.0463(14)
_cell_length_c                   15.3231(15)
_cell_angle_alpha                88.839(3)
_cell_angle_beta                 73.545(2)
_cell_angle_gamma                75.808(2)
_cell_volume                     2840.8(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9296
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      26.73

_exptl_crystal_description       Fragment
_exptl_crystal_colour            Yellow-green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_F_000             1106
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    1.759
_shelx_estimated_absorpt_T_min   0.743
_shelx_estimated_absorpt_T_max   0.817
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.744
_exptl_absorpt_correction_T_max  0.810
_exptl_absorpt_process_details   
'Sheldrick, G. M. SADABS, Version 2.10; Bruker AXS, Inc.: Madison, WI 2003.'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            114056
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.085
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_full        24.997
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             9931
_reflns_number_gt                9199
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker D8 Venture diffractometer'
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis,2007)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0301P)²+5.1642P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9931
_refine_ls_number_parameters     602
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0306
_refine_ls_wR_factor_ref         0.0738
_refine_ls_wR_factor_gt          0.0719
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.4651(4) -0.0271(3) 0.0095(3) 0.0231(10) Uani 0.734(7) 1 d . . P A 2
C1' C 0.4628(11) 0.0387(9) 0.0152(8) 0.0231(10) Uani 0.266(7) 1 d . . P A 1
C2 C 0.6050(3) 0.0262(2) 0.1798(3) 0.0364(8) Uani 1 1 d . . . . .
H2A H 0.641844 0.064581 0.134708 0.044 Uiso 1 1 calc R U . . .
H2B H 0.600600 -0.028252 0.147216 0.044 Uiso 1 1 calc R U . . .
C3 C 0.6650(3) -0.0024(3) 0.2501(3) 0.0489(10) Uani 1 1 d . . . . .
H3A H 0.655533 -0.062374 0.273816 0.059 Uiso 1 1 calc R U . . .
H3B H 0.743438 -0.006430 0.224230 0.059 Uiso 1 1 calc R U . . .
C4 C 0.6128(3) 0.0733(3) 0.3235(3) 0.0458(10) Uani 1 1 d . . . . .
H4A H 0.643691 0.127143 0.308184 0.055 Uiso 1 1 calc R U . . .
H4B H 0.621626 0.051951 0.383109 0.055 Uiso 1 1 calc R U . . .
C5 C 0.4951(3) 0.0958(3) 0.3246(2) 0.0337(8) Uani 1 1 d . . . . .
H5A H 0.455802 0.056134 0.365990 0.040 Uiso 1 1 calc R U . . .
H5B H 0.459168 0.160793 0.344901 0.040 Uiso 1 1 calc R U . . .
C11 C -0.0174(5) 0.0903(5) 0.3777(5) 0.0519(18) Uani 0.661(16) 1 d D . P B 2
H11A H -0.070670 0.079748 0.433377 0.078 Uiso 0.661(16) 1 calc R U P B 2
H11B H -0.007153 0.043611 0.330194 0.078 Uiso 0.661(16) 1 calc R U P B 2
H11C H 0.051832 0.086623 0.390306 0.078 Uiso 0.661(16) 1 calc R U P B 2
C12 C -0.1704(5) 0.1937(8) 0.3313(5) 0.0519(18) Uani 0.661(16) 1 d D . P B 2
H12A H -0.219631 0.179659 0.387808 0.078 Uiso 0.661(16) 1 calc R U P B 2
H12B H -0.199703 0.256223 0.315347 0.078 Uiso 0.661(16) 1 calc R U P B 2
H12C H -0.163339 0.150030 0.282097 0.078 Uiso 0.661(16) 1 calc R U P B 2
C13 C -0.0589(3) 0.1864(3) 0.3450(3) 0.0519(18) Uani 0.661(16) 1 d D . P B 2
H13 H -0.067718 0.232909 0.394122 0.062 Uiso 0.661(16) 1 calc R U P B 2
C11' C -0.0488(15) 0.0882(9) 0.3488(12) 0.063(4) Uani 0.339(16) 1 d D . P B 1
H11D H 0.027758 0.055974 0.337712 0.094 Uiso 0.339(16) 1 calc R U P B 1
H11E H -0.090433 0.074608 0.409145 0.094 Uiso 0.339(16) 1 calc R U P B 1
H11F H -0.076911 0.067874 0.302160 0.094 Uiso 0.339(16) 1 calc R U P B 1
C12' C -0.1674(11) 0.2471(12) 0.3599(12) 0.063(4) Uani 0.339(16) 1 d D . P B 1
H12D H -0.162427 0.311013 0.355535 0.094 Uiso 0.339(16) 1 calc R U P B 1
H12E H -0.199514 0.232074 0.313661 0.094 Uiso 0.339(16) 1 calc R U P B 1
H12F H -0.213037 0.238808 0.420646 0.094 Uiso 0.339(16) 1 calc R U P B 1
C13' C -0.0589(3) 0.1864(3) 0.3450(3) 0.063(4) Uani 0.339(16) 1 d D . P B 1
H13' H -0.032639 0.203039 0.396058 0.076 Uiso 0.339(16) 1 calc R U P B 1
C14 C 0.0192(3) 0.2077(2) 0.2591(2) 0.0314(8) Uani 1 1 d D . . . .
C15 C 0.0088(3) 0.2196(2) 0.1725(2) 0.0315(8) Uani 1 1 d . . . . .
H15 H -0.051726 0.215779 0.152741 0.038 Uiso 1 1 calc R U . . .
C16 C 0.1053(3) 0.2386(2) 0.1192(2) 0.0253(7) Uani 1 1 d . . . . .
C17 C 0.1275(3) 0.2679(2) 0.0226(2) 0.0238(7) Uani 1 1 d . . . . .
C18 C 0.1324(3) 0.1905(2) -0.0439(2) 0.0296(7) Uani 1 1 d . . . . .
H18A H 0.193100 0.137275 -0.042963 0.036 Uiso 1 1 calc R U . . .
H18B H 0.064122 0.170280 -0.024357 0.036 Uiso 1 1 calc R U . . .
C19 C 0.2332(3) 0.2998(2) -0.0090(2) 0.0281(7) Uani 1 1 d . . . . .
H19A H 0.230006 0.350412 0.032796 0.034 Uiso 1 1 calc R U . . .
H19B H 0.295505 0.248421 -0.007412 0.034 Uiso 1 1 calc R U . . .
C20 C 0.0323(3) 0.3499(2) 0.0186(2) 0.0274(7) Uani 1 1 d . . . . .
H20A H -0.036713 0.330815 0.038685 0.033 Uiso 1 1 calc R U . . .
H20B H 0.027630 0.400716 0.060713 0.033 Uiso 1 1 calc R U . . .
C21 C 0.0479(3) 0.3836(2) -0.0787(2) 0.0315(8) Uani 1 1 d . . . . .
H21 H -0.014280 0.436507 -0.079713 0.038 Uiso 1 1 calc R U . . .
C22 C 0.0530(3) 0.3057(2) -0.1423(2) 0.0359(8) Uani 1 1 d . . . . .
H22A H 0.062321 0.326852 -0.205004 0.043 Uiso 1 1 calc R U . . .
H22B H -0.015741 0.286231 -0.122844 0.043 Uiso 1 1 calc R U . . .
C23 C 0.1485(3) 0.2242(2) -0.1408(2) 0.0335(8) Uani 1 1 d . . . . .
H23 H 0.152160 0.173254 -0.183413 0.040 Uiso 1 1 calc R U . . .
C24 C 0.2543(3) 0.2548(3) -0.1705(2) 0.0385(9) Uani 1 1 d . . . . .
H24A H 0.316050 0.202522 -0.169670 0.046 Uiso 1 1 calc R U . . .
H24B H 0.265990 0.275623 -0.233444 0.046 Uiso 1 1 calc R U . . .
C25 C 0.2490(3) 0.3329(2) -0.1062(2) 0.0309(7) Uani 1 1 d . . . . .
H25 H 0.318227 0.352811 -0.126269 0.037 Uiso 1 1 calc R U . . .
C26 C 0.1538(3) 0.4141(2) -0.1084(2) 0.0338(8) Uani 1 1 d . . . . .
H26A H 0.150197 0.465152 -0.066918 0.041 Uiso 1 1 calc R U . . .
H26B H 0.164730 0.436320 -0.170830 0.041 Uiso 1 1 calc R U . . .
C31 C 0.2412(10) 0.2441(9) 0.5551(7) 0.134(6) Uani 0.742(13) 1 d D . P C 2
H31A H 0.276292 0.268645 0.497988 0.202 Uiso 0.742(13) 1 calc R U P C 2
H31B H 0.206278 0.294226 0.601973 0.202 Uiso 0.742(13) 1 calc R U P C 2
H31C H 0.295787 0.198566 0.575025 0.202 Uiso 0.742(13) 1 calc R U P C 2
C32 C 0.1021(7) 0.1613(6) 0.6261(4) 0.073(3) Uani 0.742(13) 1 d D . P C 2
H32A H 0.047853 0.132692 0.614739 0.109 Uiso 0.742(13) 1 calc R U P C 2
H32B H 0.155753 0.115235 0.646485 0.109 Uiso 0.742(13) 1 calc R U P C 2
H32C H 0.066243 0.210896 0.673433 0.109 Uiso 0.742(13) 1 calc R U P C 2
C33 C 0.1575(6) 0.1996(8) 0.5405(8) 0.040(2) Uani 0.742(13) 1 d D . P C 2
H33 H 0.100851 0.249334 0.524955 0.048 Uiso 0.742(13) 1 calc R U P C 2
C31' C 0.2370(18) 0.1846(13) 0.5989(12) 0.057(5) Uani 0.258(13) 1 d D . P C 1
H31D H 0.211266 0.231862 0.648711 0.085 Uiso 0.258(13) 1 calc R U P C 1
H31E H 0.235466 0.124419 0.624024 0.085 Uiso 0.258(13) 1 calc R U P C 1
H31F H 0.311507 0.184238 0.563964 0.085 Uiso 0.258(13) 1 calc R U P C 1
C32' C 0.0485(18) 0.1943(12) 0.5870(12) 0.057(5) Uani 0.258(13) 1 d D . P C 1
H32D H 0.014922 0.240236 0.637937 0.085 Uiso 0.258(13) 1 calc R U P C 1
H32E H 0.003466 0.202793 0.545102 0.085 Uiso 0.258(13) 1 calc R U P C 1
H32F H 0.054610 0.132648 0.610251 0.085 Uiso 0.258(13) 1 calc R U P C 1
C33' C 0.1629(16) 0.206(3) 0.536(3) 0.057(5) Uani 0.258(13) 1 d D . P C 1
H33' H 0.159594 0.268151 0.511332 0.068 Uiso 0.258(13) 1 calc R U P C 1
C34 C 0.2049(3) 0.1317(2) 0.4598(2) 0.0298(7) Uani 1 1 d D . . . .
C35 C 0.2422(3) 0.0387(2) 0.4593(2) 0.0319(8) Uani 1 1 d . . . . .
H35 H 0.244061 0.002924 0.510938 0.038 Uiso 1 1 calc R U . . .
C36 C 0.2771(3) 0.0061(2) 0.3684(2) 0.0285(7) Uani 1 1 d . . . . .
C37 C 0.3129(3) -0.0932(2) 0.3340(2) 0.0330(8) Uani 1 1 d . . . . .
C38 C 0.3369(4) -0.1553(3) 0.4114(3) 0.0503(11) Uani 1 1 d . . . . .
H38A H 0.398004 -0.141622 0.428935 0.060 Uiso 1 1 calc R U . . .
H38B H 0.272406 -0.142048 0.465475 0.060 Uiso 1 1 calc R U . . .
C39 C 0.2209(3) -0.1170(3) 0.3054(3) 0.0488(11) Uani 1 1 d . . . . .
H39A H 0.207211 -0.079370 0.254287 0.059 Uiso 1 1 calc R U . . .
H39B H 0.153789 -0.102289 0.357046 0.059 Uiso 1 1 calc R U . . .
C40 C 0.4163(3) -0.1163(2) 0.2525(2) 0.0351(8) Uani 1 1 d . . . . .
H40A H 0.404799 -0.077316 0.201560 0.042 Uiso 1 1 calc R U . . .
H40B H 0.477489 -0.103166 0.270400 0.042 Uiso 1 1 calc R U . . .
C41 C 0.3657(4) -0.2570(3) 0.3805(3) 0.0612(14) Uani 1 1 d . . . . .
H41 H 0.379699 -0.296015 0.431546 0.073 Uiso 1 1 calc R U . . .
C42 C 0.2712(5) -0.2771(3) 0.3536(4) 0.0748(18) Uani 1 1 d . . . . .
H42A H 0.288438 -0.342972 0.334827 0.090 Uiso 1 1 calc R U . . .
H42B H 0.205561 -0.263700 0.406721 0.090 Uiso 1 1 calc R U . . .
C43 C 0.2491(4) -0.2191(3) 0.2759(4) 0.0595(13) Uani 1 1 d . . . . .
H43 H 0.187411 -0.233321 0.258454 0.071 Uiso 1 1 calc R U . . .
C44 C 0.3508(4) -0.2382(3) 0.1931(3) 0.0540(11) Uani 1 1 d . . . . .
H44A H 0.369667 -0.303127 0.170787 0.065 Uiso 1 1 calc R U . . .
H44B H 0.336469 -0.198808 0.143271 0.065 Uiso 1 1 calc R U . . .
C45 C 0.4444(3) -0.2182(3) 0.2210(3) 0.0443(10) Uani 1 1 d . . . . .
H45 H 0.510782 -0.231661 0.167543 0.053 Uiso 1 1 calc R U . . .
C46 C 0.4672(4) -0.2771(3) 0.2991(3) 0.0557(12) Uani 1 1 d . . . . .
H46A H 0.487856 -0.342938 0.279291 0.067 Uiso 1 1 calc R U . . .
H46B H 0.528229 -0.263011 0.316484 0.067 Uiso 1 1 calc R U . . .
C51 C 0.0701(4) 0.5557(3) 0.3850(4) 0.0598(13) Uani 1 1 d . . . . .
H51A H -0.005944 0.588782 0.411281 0.090 Uiso 1 1 calc R U . . .
H51B H 0.109025 0.553155 0.431044 0.090 Uiso 1 1 calc R U . . .
H51C H 0.103550 0.587671 0.332627 0.090 Uiso 1 1 calc R U . . .
C52 C 0.0759(3) 0.4587(3) 0.3543(3) 0.0439(10) Uani 1 1 d . . . . .
H52 H 0.042769 0.426828 0.408725 0.053 Uiso 1 1 calc R U . . .
C53 C 0.0118(3) 0.4607(3) 0.2855(4) 0.0611(13) Uani 1 1 d . . . . .
H53A H -0.063441 0.495495 0.312608 0.092 Uiso 1 1 calc R U . . .
H53B H 0.044563 0.490156 0.230834 0.092 Uiso 1 1 calc R U . . .
H53C H 0.013026 0.397811 0.268983 0.092 Uiso 1 1 calc R U . . .
C54 C 0.1921(3) 0.4053(2) 0.3133(2) 0.0315(8) Uani 1 1 d . . . . .
C55 C 0.2803(3) 0.4382(2) 0.2700(3) 0.0378(9) Uani 1 1 d . . . . .
H55 H 0.281614 0.500890 0.264042 0.045 Uiso 1 1 calc R U . . .
C56 C 0.3671(3) 0.3627(2) 0.2366(2) 0.0289(7) Uani 1 1 d . . . . .
C57 C 0.4811(3) 0.3663(2) 0.1865(2) 0.0286(7) Uani 1 1 d . . . . .
C58 C 0.4914(3) 0.3805(2) 0.0845(3) 0.0355(8) Uani 1 1 d . . . . .
H58A H 0.475719 0.328032 0.057458 0.043 Uiso 1 1 calc R U . . .
H58B H 0.437855 0.437056 0.078063 0.043 Uiso 1 1 calc R U . . .
C59 C 0.5661(3) 0.2804(2) 0.1960(3) 0.0379(9) Uani 1 1 d . . . . .
H59A H 0.551694 0.225928 0.171468 0.045 Uiso 1 1 calc R U . . .
H59B H 0.560677 0.272260 0.261274 0.045 Uiso 1 1 calc R U . . .
C60 C 0.5068(3) 0.4501(2) 0.2248(3) 0.0359(8) Uani 1 1 d . . . . .
H60A H 0.453621 0.506846 0.218206 0.043 Uiso 1 1 calc R U . . .
H60B H 0.499875 0.443673 0.290562 0.043 Uiso 1 1 calc R U . . .
C61 C 0.6217(3) 0.4578(3) 0.1748(3) 0.0382(8) Uani 1 1 d . . . . .
H61 H 0.636634 0.511852 0.200991 0.046 Uiso 1 1 calc R U . . .
C62 C 0.6296(3) 0.4702(3) 0.0744(3) 0.0426(9) Uani 1 1 d . . . . .
H62A H 0.703183 0.476179 0.041172 0.051 Uiso 1 1 calc R U . . .
H62B H 0.576560 0.527081 0.067935 0.051 Uiso 1 1 calc R U . . .
C63 C 0.6069(3) 0.3882(3) 0.0334(3) 0.0419(9) Uani 1 1 d . . . . .
H63 H 0.613135 0.396693 -0.032638 0.050 Uiso 1 1 calc R U . . .
C64 C 0.6885(3) 0.3005(3) 0.0441(3) 0.0469(10) Uani 1 1 d . . . . .
H64A H 0.673120 0.247071 0.018395 0.056 Uiso 1 1 calc R U . . .
H64B H 0.762759 0.303900 0.009921 0.056 Uiso 1 1 calc R U . . .
C65 C 0.6815(3) 0.2877(3) 0.1445(3) 0.0420(9) Uani 1 1 d . . . . .
H65 H 0.735673 0.230404 0.150730 0.050 Uiso 1 1 calc R U . . .
C66 C 0.7038(3) 0.3702(3) 0.1850(3) 0.0441(9) Uani 1 1 d . . . . .
H66A H 0.778233 0.375170 0.153176 0.053 Uiso 1 1 calc R U . . .
H66B H 0.698406 0.362002 0.250247 0.053 Uiso 1 1 calc R U . . .
B1 B 0.1550(3) 0.2446(3) 0.3391(3) 0.0258(8) Uani 1 1 d . . . . .
N1 N 0.1178(2) 0.21940(19) 0.25781(18) 0.0263(6) Uani 1 1 d . . . . .
N2 N 0.1730(2) 0.23660(18) 0.17012(18) 0.0252(6) Uani 1 1 d . . . . .
N3 N 0.2169(2) 0.15496(18) 0.37285(18) 0.0243(6) Uani 1 1 d . . . . .
N4 N 0.2633(2) 0.07762(18) 0.31444(17) 0.0248(6) Uani 1 1 d . . . . .
N5 N 0.2251(2) 0.31294(18) 0.30738(18) 0.0252(6) Uani 1 1 d . . . . .
N6 N 0.3333(2) 0.28442(18) 0.25708(18) 0.0253(6) Uani 1 1 d . . . . .
O1 O 0.49690(18) 0.07866(15) 0.23111(15) 0.0293(5) Uani 1 1 d . . . . .
S1 S 0.32301(7) 0.02007(6) 0.06720(6) 0.03196(19) Uani 1 1 d . . . . .
S2 S 0.49625(7) 0.14692(6) 0.01890(6) 0.03282(19) Uani 1 1 d . . . . .
Yb1 Yb 0.35111(2) 0.13950(2) 0.17058(2) 0.02580(6) Uani 1 1 d . . . . .
H1B1 H 0.086(3) 0.274(2) 0.393(2) 0.017(8) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 C1 1.349(9) 2_655 ?
C1 S2 1.776(5) 2_655 ?
C1 S1 1.807(5) . ?
C1' C1' 1.32(3) 2_655 ?
C1' S2 1.796(13) . ?
C1' S1 1.887(13) . ?
C1' Yb1 2.685(13) . ?
C2 O1 1.459(4) . ?
C2 C3 1.510(6) . ?
C3 C4 1.506(6) . ?
C4 C5 1.511(5) . ?
C5 O1 1.453(4) . ?
C11 C13 1.543(8) . ?
C12 C13 1.530(6) . ?
C13 C14 1.511(5) . ?
C11' C13' 1.452(13) . ?
C12' C13' 1.462(13) . ?
C13' C14 1.511(5) . ?
C14 N1 1.357(4) . ?
C14 C15 1.377(5) . ?
C15 C16 1.401(5) . ?
C16 N2 1.341(4) . ?
C16 C17 1.504(4) . ?
C17 C19 1.538(4) . ?
C17 C18 1.540(5) . ?
C17 C20 1.549(4) . ?
C18 C23 1.534(5) . ?
C19 C25 1.535(5) . ?
C20 C21 1.539(4) . ?
C21 C22 1.516(5) . ?
C21 C26 1.529(5) . ?
C22 C23 1.538(5) . ?
C23 C24 1.529(5) . ?
C24 C25 1.523(5) . ?
C25 C26 1.534(5) . ?
C31 C33 1.498(10) . ?
C32 C33 1.491(14) . ?
C33 C34 1.505(7) . ?
C31' C33' 1.54(4) . ?
C32' C33' 1.55(4) . ?
C33' C34 1.511(16) . ?
C34 N3 1.346(4) . ?
C34 C35 1.365(5) . ?
C35 C36 1.395(5) . ?
C36 N4 1.351(4) . ?
C36 C37 1.509(5) . ?
C37 C39 1.527(6) . ?
C37 C40 1.542(5) . ?
C37 C38 1.551(5) . ?
C38 C41 1.534(6) . ?
C39 C43 1.535(6) . ?
C40 C45 1.540(5) . ?
C41 C42 1.522(8) . ?
C41 C46 1.526(6) . ?
C42 C43 1.515(8) . ?
C43 C44 1.539(6) . ?
C44 C45 1.518(6) . ?
C45 C46 1.529(6) . ?
C51 C52 1.519(6) . ?
C52 C54 1.510(5) . ?
C52 C53 1.526(6) . ?
C54 N5 1.348(4) . ?
C54 C55 1.373(5) . ?
C55 C56 1.388(5) . ?
C56 N6 1.360(4) . ?
C56 C57 1.504(5) . ?
C57 C59 1.528(5) . ?
C57 C58 1.544(5) . ?
C57 C60 1.551(5) . ?
C58 C63 1.543(5) . ?
C59 C65 1.541(5) . ?
C60 C61 1.532(5) . ?
C61 C62 1.522(6) . ?
C61 C66 1.527(5) . ?
C62 C63 1.525(5) . ?
C63 C64 1.527(6) . ?
C64 C65 1.526(6) . ?
C65 C66 1.527(6) . ?
B1 N5 1.533(5) . ?
B1 N1 1.549(5) . ?
B1 N3 1.560(4) . ?
B1 Yb1 3.207(4) . ?
N1 N2 1.389(4) . ?
N1 Yb1 2.952(3) . ?
N2 Yb1 2.458(3) . ?
N3 N4 1.383(4) . ?
N3 Yb1 3.087(3) . ?
N4 Yb1 2.465(3) . ?
N5 N6 1.388(4) . ?
N6 Yb1 2.501(3) . ?
O1 Yb1 2.357(2) . ?
S1 Yb1 2.5799(9) . ?
S2 Yb1 2.5851(9) . ?

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
C1 C1 S2 123.7(5) 2_655 2_655 ?
C1 C1 S1 120.7(5) 2_655 . ?
S2 C1 S1 115.6(2) 2_655 . ?
C1' C1' S2 122.5(14) 2_655 . ?
C1' C1' S1 112.7(13) 2_655 . ?
S2 C1' S1 124.3(8) . . ?
C1' C1' Yb1 141.0(12) 2_655 . ?
S2 C1' Yb1 67.1(4) . . ?
S1 C1' Yb1 66.0(4) . . ?
O1 C2 C3 105.2(3) . . ?
C4 C3 C2 103.3(3) . . ?
C3 C4 C5 102.7(3) . . ?
O1 C5 C4 105.2(3) . . ?
C14 C13 C12 110.9(4) . . ?
C14 C13 C11 112.5(4) . . ?
C12 C13 C11 109.1(5) . . ?
C11' C13' C12' 118.0(9) . . ?
C11' C13' C14 110.5(6) . . ?
C12' C13' C14 111.3(6) . . ?
N1 C14 C15 107.6(3) . . ?
N1 C14 C13 122.1(3) . . ?
C15 C14 C13 130.3(3) . . ?
N1 C14 C13' 122.1(3) . . ?
C15 C14 C13' 130.3(3) . . ?
C14 C15 C16 106.4(3) . . ?
N2 C16 C15 109.8(3) . . ?
N2 C16 C17 123.4(3) . . ?
C15 C16 C17 126.4(3) . . ?
C16 C17 C19 112.4(3) . . ?
C16 C17 C18 111.5(3) . . ?
C19 C17 C18 109.2(3) . . ?
C16 C17 C20 107.5(3) . . ?
C19 C17 C20 108.1(3) . . ?
C18 C17 C20 107.9(3) . . ?
C23 C18 C17 110.3(3) . . ?
C25 C19 C17 110.1(3) . . ?
C21 C20 C17 111.0(3) . . ?
C22 C21 C26 110.0(3) . . ?
C22 C21 C20 109.0(3) . . ?
C26 C21 C20 109.0(3) . . ?
C21 C22 C23 109.8(3) . . ?
C24 C23 C18 109.2(3) . . ?
C24 C23 C22 109.4(3) . . ?
C18 C23 C22 109.4(3) . . ?
C25 C24 C23 109.8(3) . . ?
C24 C25 C26 109.5(3) . . ?
C24 C25 C19 109.5(3) . . ?
C26 C25 C19 109.7(3) . . ?
C21 C26 C25 109.5(3) . . ?
C32 C33 C31 111.1(9) . . ?
C32 C33 C34 114.3(8) . . ?
C31 C33 C34 111.0(6) . . ?
C34 C33' C31' 108(2) . . ?
C34 C33' C32' 104.0(19) . . ?
C31' C33' C32' 110(4) . . ?
N3 C34 C35 107.8(3) . . ?
N3 C34 C33 123.9(7) . . ?
C35 C34 C33 128.3(7) . . ?
N3 C34 C33' 120(2) . . ?
C35 C34 C33' 132(2) . . ?
C34 C35 C36 106.8(3) . . ?
N4 C36 C35 109.4(3) . . ?
N4 C36 C37 123.9(3) . . ?
C35 C36 C37 126.4(3) . . ?
C36 C37 C39 108.5(3) . . ?
C36 C37 C40 114.2(3) . . ?
C39 C37 C40 108.5(3) . . ?
C36 C37 C38 109.6(3) . . ?
C39 C37 C38 109.0(3) . . ?
C40 C37 C38 106.9(3) . . ?
C41 C38 C37 110.7(4) . . ?
C37 C39 C43 111.2(4) . . ?
C45 C40 C37 110.2(3) . . ?
C42 C41 C46 110.0(4) . . ?
C42 C41 C38 109.0(4) . . ?
C46 C41 C38 108.9(4) . . ?
C43 C42 C41 110.4(4) . . ?
C42 C43 C39 109.6(4) . . ?
C42 C43 C44 110.3(4) . . ?
C39 C43 C44 107.7(3) . . ?
C45 C44 C43 109.2(4) . . ?
C44 C45 C46 111.0(4) . . ?
C44 C45 C40 109.6(3) . . ?
C46 C45 C40 108.8(3) . . ?
C41 C46 C45 109.2(4) . . ?
C54 C52 C51 111.1(3) . . ?
C54 C52 C53 110.0(3) . . ?
C51 C52 C53 110.6(4) . . ?
N5 C54 C55 107.5(3) . . ?
N5 C54 C52 124.0(3) . . ?
C55 C54 C52 128.3(3) . . ?
C54 C55 C56 107.2(3) . . ?
N6 C56 C55 109.3(3) . . ?
N6 C56 C57 125.0(3) . . ?
C55 C56 C57 125.6(3) . . ?
C56 C57 C59 113.0(3) . . ?
C56 C57 C58 110.0(3) . . ?
C59 C57 C58 109.4(3) . . ?
C56 C57 C60 109.1(3) . . ?
C59 C57 C60 107.9(3) . . ?
C58 C57 C60 107.2(3) . . ?
C63 C58 C57 110.3(3) . . ?
C57 C59 C65 111.2(3) . . ?
C61 C60 C57 111.2(3) . . ?
C62 C61 C66 109.7(3) . . ?
C62 C61 C60 108.5(3) . . ?
C66 C61 C60 109.4(3) . . ?
C61 C62 C63 110.4(3) . . ?
C62 C63 C64 109.5(3) . . ?
C62 C63 C58 109.2(3) . . ?
C64 C63 C58 108.9(3) . . ?
C65 C64 C63 110.3(3) . . ?
C64 C65 C66 110.0(3) . . ?
C64 C65 C59 108.8(3) . . ?
C66 C65 C59 108.8(3) . . ?
C65 C66 C61 109.8(3) . . ?
N5 B1 N1 108.1(3) . . ?
N5 B1 N3 112.8(3) . . ?
N1 B1 N3 108.9(3) . . ?
N5 B1 Yb1 75.05(17) . . ?
N1 B1 Yb1 66.46(16) . . ?
N3 B1 Yb1 71.44(16) . . ?
C14 N1 N2 109.8(3) . . ?
C14 N1 B1 128.0(3) . . ?
N2 N1 B1 119.2(2) . . ?
C14 N1 Yb1 140.7(2) . . ?
N2 N1 Yb1 55.85(14) . . ?
B1 N1 Yb1 84.79(17) . . ?
C16 N2 N1 106.3(2) . . ?
C16 N2 Yb1 135.1(2) . . ?
N1 N2 Yb1 96.26(17) . . ?
C34 N3 N4 110.2(3) . . ?
C34 N3 B1 126.9(3) . . ?
N4 N3 B1 119.7(3) . . ?
C34 N3 Yb1 151.4(2) . . ?
N4 N3 Yb1 51.07(14) . . ?
B1 N3 Yb1 79.95(17) . . ?
C36 N4 N3 105.8(2) . . ?
C36 N4 Yb1 142.8(2) . . ?
N3 N4 Yb1 103.05(17) . . ?
C54 N5 N6 110.3(3) . . ?
C54 N5 B1 127.5(3) . . ?
N6 N5 B1 121.8(2) . . ?
C56 N6 N5 105.6(2) . . ?
C56 N6 Yb1 135.5(2) . . ?
N5 N6 Yb1 106.03(18) . . ?
C5 O1 C2 109.6(3) . . ?
C5 O1 Yb1 124.31(19) . . ?
C2 O1 Yb1 125.9(2) . . ?
C1 S1 Yb1 96.28(14) . . ?
C1' S1 Yb1 72.0(4) . . ?
C1 S2 Yb1 95.88(14) 2_655 . ?
C1' S2 Yb1 73.1(4) . . ?
O1 Yb1 N2 156.01(8) . . ?
O1 Yb1 N4 77.02(8) . . ?
N2 Yb1 N4 89.12(9) . . ?
O1 Yb1 N6 84.70(8) . . ?
N2 Yb1 N6 75.51(9) . . ?
N4 Yb1 N6 89.21(9) . . ?
O1 Yb1 S1 112.07(6) . . ?
N2 Yb1 S1 88.28(7) . . ?
N4 Yb1 S1 94.92(6) . . ?
N6 Yb1 S1 163.22(6) . . ?
O1 Yb1 S2 86.55(6) . . ?
N2 Yb1 S2 110.89(6) . . ?
N4 Yb1 S2 158.38(7) . . ?
N6 Yb1 S2 103.32(6) . . ?
S1 Yb1 S2 78.18(3) . . ?
O1 Yb1 C1' 89.1(3) . . ?
N2 Yb1 C1' 114.8(3) . . ?
N4 Yb1 C1' 124.8(3) . . ?
N6 Yb1 C1' 143.0(3) . . ?
S1 Yb1 C1' 42.0(3) . . ?
S2 Yb1 C1' 39.8(3) . . ?
O1 Yb1 N1 132.15(8) . . ?
N2 Yb1 N1 27.89(8) . . ?
N4 Yb1 N1 61.68(8) . . ?
N6 Yb1 N1 72.35(8) . . ?
S1 Yb1 N1 95.33(6) . . ?
S2 Yb1 N1 138.77(5) . . ?
C1' Yb1 N1 133.5(3) . . ?
O1 Yb1 N3 82.86(7) . . ?
N2 Yb1 N3 76.47(8) . . ?
N4 Yb1 N3 25.88(8) . . ?
N6 Yb1 N3 64.38(8) . . ?
S1 Yb1 N3 116.47(5) . . ?
S2 Yb1 N3 164.40(5) . . ?
C1' Yb1 N3 150.7(3) . . ?
N1 Yb1 N3 49.46(7) . . ?
O1 Yb1 B1 105.66(9) . . ?
N2 Yb1 B1 51.10(9) . . ?
N4 Yb1 B1 51.34(9) . . ?
N6 Yb1 B1 51.34(9) . . ?
S1 Yb1 B1 120.59(7) . . ?
S2 Yb1 B1 149.04(7) . . ?
C1' Yb1 B1 161.8(3) . . ?
N1 Yb1 B1 28.75(9) . . ?
N3 Yb1 B1 28.61(8) . . ?

_refine_diff_density_max         1.390
_refine_diff_density_min         -0.672
_refine_diff_density_rms         0.078





_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Hexane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_8
_database_code_depnum_ccdc_archive 'CCDC 2080817'
loop_
_audit_author_name
_audit_author_address
'Jianhua Cheng'
;CIAC, CAS
China
;
_audit_update_record             
;
2021-05-24 deposited with the CCDC.	2021-12-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            '[(TpAd,iPr)Yb(CO2H)]'
_chemical_melting_point          ?
_chemical_formula_moiety         'C53 H79 B N6 O3 Yb'
_chemical_formula_sum            'C53 H79 B N6 O3 Yb'
_chemical_formula_weight         1032.07

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'
B B 0.0013 0.0007 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   11.7981(11)
_cell_length_b                   14.1667(13)
_cell_length_c                   16.5848(13)
_cell_angle_alpha                77.268(2)
_cell_angle_beta                 86.284(2)
_cell_angle_gamma                68.546(3)
_cell_volume                     2516.1(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9439
_cell_measurement_theta_min      2.84
_cell_measurement_theta_max      29.67

_exptl_crystal_description       Fragment
_exptl_crystal_colour            Pale-yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_F_000             1076
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    1.906
_shelx_estimated_absorpt_T_min   0.702
_shelx_estimated_absorpt_T_max   0.790
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.700
_exptl_absorpt_correction_T_max  0.781
_exptl_absorpt_process_details   
'Sheldrick, G. M. SADABS, Version 2.10; Bruker AXS, Inc.: Madison, WI 2003.'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            98366
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.675
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             8794
_reflns_number_gt                8279
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker D8 Venture diffractometer'
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis,2007)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0243P)²+3.1194P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   iterative
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8794
_refine_ls_number_parameters     571
_refine_ls_number_restraints     37
_refine_ls_R_factor_all          0.0253
_refine_ls_R_factor_gt           0.0228
_refine_ls_wR_factor_ref         0.0556
_refine_ls_wR_factor_gt          0.0541
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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 0.4430(3) 0.6024(3) 0.3107(3) 0.0558(11) Uani 1 1 d . . . . .
C2 C 0.6187(3) 0.6055(3) 0.47903(19) 0.0493(9) Uani 1 1 d . . . . .
H2A H 0.619814 0.533562 0.491381 0.059 Uiso 1 1 calc R U . . .
H2B H 0.533666 0.654102 0.467213 0.059 Uiso 1 1 calc R U . . .
C3 C 0.6713(5) 0.6262(5) 0.5498(2) 0.0881(16) Uani 1 1 d . . . . .
H3A H 0.632587 0.699881 0.553705 0.106 Uiso 1 1 calc R U . . .
H3B H 0.660572 0.581810 0.602605 0.106 Uiso 1 1 calc R U . . .
C4 C 0.7990(5) 0.6008(6) 0.5305(3) 0.109(2) Uani 1 1 d . . . . .
H4A H 0.845473 0.526654 0.553619 0.131 Uiso 1 1 calc R U . . .
H4B H 0.833063 0.643443 0.554005 0.131 Uiso 1 1 calc R U . . .
C5 C 0.8061(3) 0.6232(3) 0.4393(2) 0.0467(8) Uani 1 1 d . . . . .
H5A H 0.812348 0.692219 0.418578 0.056 Uiso 1 1 calc R U . . .
H5B H 0.878043 0.570091 0.420844 0.056 Uiso 1 1 calc R U . . .
C11 C 1.1006(4) 0.7007(4) 0.3216(3) 0.0842(15) Uani 1 1 d . . . . .
H11A H 1.187966 0.688372 0.318612 0.126 Uiso 1 1 calc R U . . .
H11B H 1.070798 0.714935 0.375868 0.126 Uiso 1 1 calc R U . . .
H11C H 1.086906 0.639078 0.313858 0.126 Uiso 1 1 calc R U . . .
C12 C 1.0592(4) 0.8886(4) 0.2604(3) 0.0797(15) Uani 1 1 d . . . . .
H12A H 1.147217 0.872991 0.257528 0.120 Uiso 1 1 calc R U . . .
H12B H 1.018124 0.945941 0.214517 0.120 Uiso 1 1 calc R U . . .
H12C H 1.029267 0.908409 0.312988 0.120 Uiso 1 1 calc R U . . .
C13 C 1.0327(3) 0.7933(3) 0.2543(2) 0.0509(9) Uani 1 1 d . . . . .
H13 H 1.062051 0.775700 0.199615 0.061 Uiso 1 1 calc R U . . .
C14 C 0.8985(2) 0.8129(2) 0.25834(17) 0.0305(6) Uani 1 1 d . . . . .
C15 C 0.8062(3) 0.8898(2) 0.28688(19) 0.0344(7) Uani 1 1 d . . . . .
H15 H 0.813366 0.945196 0.307003 0.041 Uiso 1 1 calc R U . . .
C16 C 0.7000(2) 0.8703(2) 0.28044(15) 0.0239(5) Uani 1 1 d . . . . .
C17 C 0.5707(2) 0.93384(19) 0.29982(15) 0.0236(5) Uani 1 1 d D . . . .
C18 C 0.5354(3) 0.8898(3) 0.3859(2) 0.0390(5) Uani 0.785(4) 1 d D . P A 2
H18A H 0.592814 0.888679 0.427349 0.047 Uiso 0.785(4) 1 calc R U P A 2
H18B H 0.541454 0.817465 0.389109 0.047 Uiso 0.785(4) 1 calc R U P A 2
C19 C 0.5578(3) 1.0469(3) 0.2968(3) 0.0390(5) Uani 0.785(4) 1 d D . P A 2
H19A H 0.615107 1.047692 0.337413 0.047 Uiso 0.785(4) 1 calc R U P A 2
H19B H 0.579497 1.077497 0.241121 0.047 Uiso 0.785(4) 1 calc R U P A 2
C20 C 0.4793(3) 0.9363(3) 0.2362(2) 0.0390(5) Uani 0.785(4) 1 d D . P A 2
H20A H 0.500377 0.966163 0.180130 0.047 Uiso 0.785(4) 1 calc R U P A 2
H20B H 0.485004 0.864619 0.237186 0.047 Uiso 0.785(4) 1 calc R U P A 2
C21 C 0.3482(4) 1.0013(3) 0.2553(3) 0.0390(5) Uani 0.785(4) 1 d D . P A 2
H21 H 0.290063 1.001366 0.213994 0.047 Uiso 0.785(4) 1 calc R U P A 2
C22 C 0.3390(4) 1.1122(3) 0.2532(3) 0.0390(5) Uani 0.785(4) 1 d D . P A 2
H22A H 0.357908 1.144064 0.197131 0.047 Uiso 0.785(4) 1 calc R U P A 2
H22B H 0.254816 1.154027 0.266006 0.047 Uiso 0.785(4) 1 calc R U P A 2
C23 C 0.4276(4) 1.1127(3) 0.3160(2) 0.0390(5) Uani 0.785(4) 1 d D . P A 2
H23 H 0.421671 1.185514 0.313841 0.047 Uiso 0.785(4) 1 calc R U P A 2
C24 C 0.3961(4) 1.0656(3) 0.4016(2) 0.0390(5) Uani 0.785(4) 1 d D . P A 2
H24A H 0.312458 1.107909 0.415018 0.047 Uiso 0.785(4) 1 calc R U P A 2
H24B H 0.452863 1.065848 0.442861 0.047 Uiso 0.785(4) 1 calc R U P A 2
C25 C 0.4042(4) 0.9552(3) 0.4062(3) 0.0390(5) Uani 0.785(4) 1 d D . P A 2
H25 H 0.383121 0.925158 0.462941 0.047 Uiso 0.785(4) 1 calc R U P A 2
C26 C 0.3182(4) 0.9536(3) 0.3431(2) 0.0390(5) Uani 0.785(4) 1 d D . P A 2
H26A H 0.233311 0.993442 0.356076 0.047 Uiso 0.785(4) 1 calc R U P A 2
H26B H 0.325296 0.881200 0.345758 0.047 Uiso 0.785(4) 1 calc R U P A 2
C18' C 0.5745(11) 0.9755(12) 0.3766(8) 0.045(2) Uani 0.215(4) 1 d D . P A 1
H18C H 0.610092 0.916663 0.423680 0.054 Uiso 0.215(4) 1 calc R U P A 1
H18D H 0.627438 1.017265 0.366436 0.054 Uiso 0.215(4) 1 calc R U P A 1
C19' C 0.5175(11) 1.0237(10) 0.2282(8) 0.045(2) Uani 0.215(4) 1 d D . P A 1
H19C H 0.518235 0.997234 0.177632 0.054 Uiso 0.215(4) 1 calc R U P A 1
H19D H 0.567923 1.067614 0.218345 0.054 Uiso 0.215(4) 1 calc R U P A 1
C20' C 0.4937(11) 0.8651(12) 0.3181(10) 0.045(2) Uani 0.215(4) 1 d D . P A 1
H20C H 0.489449 0.838368 0.268459 0.054 Uiso 0.215(4) 1 calc R U P A 1
H20D H 0.532500 0.805001 0.363577 0.054 Uiso 0.215(4) 1 calc R U P A 1
C21' C 0.3124(12) 1.0170(10) 0.2687(9) 0.045(2) Uani 0.215(4) 1 d D . P A 1
H21A H 0.227842 1.058182 0.281387 0.054 Uiso 0.215(4) 1 calc R U P A 1
H21B H 0.308852 0.988509 0.219912 0.054 Uiso 0.215(4) 1 calc R U P A 1
C22' C 0.3852(11) 1.0897(11) 0.2465(9) 0.045(2) Uani 0.215(4) 1 d D . P A 1
H22' H 0.347028 1.148316 0.198848 0.054 Uiso 0.215(4) 1 calc R U P A 1
C23' C 0.3925(13) 1.1284(11) 0.3244(8) 0.045(2) Uani 0.215(4) 1 d D . P A 1
H23A H 0.441613 1.173350 0.312541 0.054 Uiso 0.215(4) 1 calc R U P A 1
H23B H 0.309349 1.171471 0.338109 0.054 Uiso 0.215(4) 1 calc R U P A 1
C24' C 0.4477(10) 1.0424(10) 0.3987(9) 0.045(2) Uani 0.215(4) 1 d D . P A 1
H24' H 0.450267 1.070881 0.448316 0.054 Uiso 0.215(4) 1 calc R U P A 1
C25' C 0.3602(12) 0.9844(12) 0.4104(9) 0.045(2) Uani 0.215(4) 1 d D . P A 1
H25A H 0.276233 1.034505 0.412755 0.054 Uiso 0.215(4) 1 calc R U P A 1
H25B H 0.378915 0.934088 0.464123 0.054 Uiso 0.215(4) 1 calc R U P A 1
C26' C 0.3656(12) 0.9266(10) 0.3424(7) 0.045(2) Uani 0.215(4) 1 d D . P A 1
H26' H 0.314598 0.882385 0.355601 0.054 Uiso 0.215(4) 1 calc R U P A 1
C31 C 1.1452(3) 0.4951(2) 0.07774(18) 0.0379(7) Uani 1 1 d . . . . .
H31A H 1.213322 0.506789 0.045594 0.057 Uiso 1 1 calc R U . . .
H31B H 1.144269 0.426961 0.075196 0.057 Uiso 1 1 calc R U . . .
H31C H 1.068446 0.549192 0.054767 0.057 Uiso 1 1 calc R U . . .
C32 C 1.2817(3) 0.4187(3) 0.2045(2) 0.0460(8) Uani 1 1 d . . . . .
H32A H 1.348507 0.431741 0.171579 0.069 Uiso 1 1 calc R U . . .
H32B H 1.290258 0.424068 0.261555 0.069 Uiso 1 1 calc R U . . .
H32C H 1.284162 0.348960 0.203998 0.069 Uiso 1 1 calc R U . . .
C33 C 1.1601(2) 0.4990(2) 0.16773(17) 0.0278(6) Uani 1 1 d . . . . .
H33 H 1.158310 0.569596 0.169509 0.033 Uiso 1 1 calc R U . . .
C34 C 1.0553(2) 0.4811(2) 0.21705(15) 0.0239(5) Uani 1 1 d . . . . .
C35 C 1.0492(2) 0.3883(2) 0.25928(17) 0.0283(6) Uani 1 1 d . . . . .
H35 H 1.113467 0.322533 0.267928 0.034 Uiso 1 1 calc R U . . .
C36 C 0.9304(2) 0.40932(19) 0.28700(15) 0.0246(5) Uani 1 1 d . . . . .
C37 C 0.8768(2) 0.3310(2) 0.33358(16) 0.0270(6) Uani 1 1 d . . . . .
C38 C 0.7828(3) 0.3217(3) 0.2788(2) 0.0440(8) Uani 1 1 d . . . . .
H38A H 0.822083 0.300680 0.227745 0.053 Uiso 1 1 calc R U . . .
H38B H 0.716238 0.389954 0.262767 0.053 Uiso 1 1 calc R U . . .
C39 C 0.8176(3) 0.3593(2) 0.41346(19) 0.0423(8) Uani 1 1 d . . . . .
H39A H 0.751602 0.428341 0.400761 0.051 Uiso 1 1 calc R U . . .
H39B H 0.878825 0.363362 0.449328 0.051 Uiso 1 1 calc R U . . .
C40 C 0.9791(3) 0.2231(2) 0.3559(2) 0.0461(8) Uani 1 1 d . . . . .
H40A H 1.041347 0.226372 0.391399 0.055 Uiso 1 1 calc R U . . .
H40B H 1.018960 0.202563 0.304867 0.055 Uiso 1 1 calc R U . . .
C41 C 0.9257(3) 0.1414(2) 0.4022(2) 0.0543(10) Uani 1 1 d . . . . .
H41 H 0.992335 0.071768 0.416134 0.065 Uiso 1 1 calc R U . . .
C42 C 0.8311(4) 0.1369(3) 0.3476(3) 0.0619(11) Uani 1 1 d . . . . .
H42A H 0.869591 0.115793 0.296392 0.074 Uiso 1 1 calc R U . . .
H42B H 0.797299 0.084387 0.376699 0.074 Uiso 1 1 calc R U . . .
C43 C 0.7300(4) 0.2408(3) 0.3258(2) 0.0526(9) Uani 1 1 d . . . . .
H43 H 0.667974 0.236232 0.289989 0.063 Uiso 1 1 calc R U . . .
C44 C 0.6706(3) 0.2738(3) 0.4036(2) 0.0549(10) Uani 1 1 d . . . . .
H44A H 0.633010 0.223936 0.432899 0.066 Uiso 1 1 calc R U . . .
H44B H 0.605463 0.343070 0.389066 0.066 Uiso 1 1 calc R U . . .
C45 C 0.7646(4) 0.2777(3) 0.4597(2) 0.0512(9) Uani 1 1 d . . . . .
H45 H 0.725268 0.297757 0.511695 0.061 Uiso 1 1 calc R U . . .
C46 C 0.8680(4) 0.1733(3) 0.4805(2) 0.0569(10) Uani 1 1 d . . . . .
H46A H 0.929801 0.177952 0.515442 0.068 Uiso 1 1 calc R U . . .
H46B H 0.836302 0.120421 0.511945 0.068 Uiso 1 1 calc R U . . .
C51 C 0.9496(3) 0.7865(3) -0.09671(18) 0.0498(9) Uani 1 1 d . . . . .
H51A H 1.018746 0.807955 -0.115132 0.075 Uiso 1 1 calc R U . . .
H51B H 0.966134 0.716933 -0.106484 0.075 Uiso 1 1 calc R U . . .
H51C H 0.875969 0.835598 -0.127667 0.075 Uiso 1 1 calc R U . . .
C52 C 0.9096(3) 0.8903(3) 0.0137(2) 0.0516(9) Uani 1 1 d . . . . .
H52A H 0.978290 0.911660 -0.006476 0.077 Uiso 1 1 calc R U . . .
H52B H 0.834308 0.941287 -0.014184 0.077 Uiso 1 1 calc R U . . .
H52C H 0.902446 0.886087 0.073457 0.077 Uiso 1 1 calc R U . . .
C53 C 0.9307(2) 0.7848(2) -0.00456(16) 0.0267(6) Uani 1 1 d . . . . .
H53 H 1.006011 0.733348 0.026052 0.032 Uiso 1 1 calc R U . . .
C54 C 0.8246(2) 0.7520(2) 0.02657(15) 0.0227(5) Uani 1 1 d . . . . .
C55 C 0.7184(2) 0.7717(2) -0.01459(16) 0.0292(6) Uani 1 1 d . . . . .
H55 H 0.697581 0.806748 -0.070454 0.035 Uiso 1 1 calc R U . . .
C56 C 0.6470(2) 0.73039(19) 0.04173(15) 0.0221(5) Uani 1 1 d . . . . .
C57 C 0.5207(2) 0.7328(2) 0.02773(15) 0.0238(5) Uani 1 1 d . . . . .
C58 C 0.5120(3) 0.6248(2) 0.0587(2) 0.0407(7) Uani 1 1 d . . . . .
H58A H 0.530546 0.601560 0.118789 0.049 Uiso 1 1 calc R U . . .
H58B H 0.572724 0.574230 0.030221 0.049 Uiso 1 1 calc R U . . .
C59 C 0.4248(3) 0.8109(3) 0.0712(2) 0.0393(7) Uani 1 1 d . . . . .
H59A H 0.429061 0.880620 0.051020 0.047 Uiso 1 1 calc R U . . .
H59B H 0.441847 0.790458 0.131489 0.047 Uiso 1 1 calc R U . . .
C60 C 0.4896(3) 0.7664(3) -0.06573(18) 0.0375(7) Uani 1 1 d . . . . .
H60A H 0.550121 0.716862 -0.095197 0.045 Uiso 1 1 calc R U . . .
H60B H 0.494153 0.835837 -0.087240 0.045 Uiso 1 1 calc R U . . .
C61 C 0.3595(3) 0.7700(3) -0.08273(19) 0.0414(7) Uani 1 1 d . . . . .
H61 H 0.341025 0.791876 -0.143478 0.050 Uiso 1 1 calc R U . . .
C62 C 0.2711(3) 0.8473(3) -0.0388(2) 0.0472(8) Uani 1 1 d . . . . .
H62A H 0.187089 0.854208 -0.051046 0.057 Uiso 1 1 calc R U . . .
H62B H 0.278553 0.915913 -0.059225 0.057 Uiso 1 1 calc R U . . .
C63 C 0.2941(3) 0.8148(3) 0.0540(2) 0.0421(7) Uani 1 1 d . . . . .
H63 H 0.231762 0.865291 0.082748 0.051 Uiso 1 1 calc R U . . .
C64 C 0.2931(3) 0.7062(3) 0.0864(2) 0.0474(8) Uani 1 1 d . . . . .
H64A H 0.314129 0.684677 0.146197 0.057 Uiso 1 1 calc R U . . .
H64B H 0.210071 0.706667 0.079716 0.057 Uiso 1 1 calc R U . . .
C65 C 0.3820(3) 0.6290(3) 0.0416(2) 0.0441(8) Uani 1 1 d . . . . .
H65 H 0.376602 0.558928 0.062317 0.053 Uiso 1 1 calc R U . . .
C66 C 0.3582(3) 0.6626(3) -0.0510(2) 0.0467(8) Uani 1 1 d . . . . .
H66A H 0.421311 0.613294 -0.079253 0.056 Uiso 1 1 calc R U . . .
H66B H 0.277979 0.661260 -0.063735 0.056 Uiso 1 1 calc R U . . .
B1 B 0.9058(3) 0.6721(2) 0.17778(17) 0.0200(6) Uani 1 1 d . . . . .
N1 N 0.84901(18) 0.74927(16) 0.23639(12) 0.0215(4) Uani 1 1 d . . . . .
N2 N 0.72523(18) 0.78507(16) 0.25053(12) 0.0219(4) Uani 1 1 d . . . . .
N3 N 0.94424(18) 0.55563(15) 0.22079(12) 0.0206(4) Uani 1 1 d . . . . .
N4 N 0.86581(18) 0.51142(16) 0.26437(12) 0.0221(4) Uani 1 1 d . . . . .
N5 N 0.81658(18) 0.70017(15) 0.10453(12) 0.0194(4) Uani 1 1 d . . . . .
N6 N 0.70628(18) 0.68636(15) 0.11431(12) 0.0203(4) Uani 1 1 d . . . . .
O1 O 0.4379(2) 0.6892(2) 0.3002(2) 0.0690(8) Uani 1 1 d . . . . .
O2 O 0.5321(2) 0.5283(2) 0.2951(2) 0.0855(11) Uani 1 1 d . . . . .
O3 O 0.69561(18) 0.62107(15) 0.40948(11) 0.0337(4) Uani 1 1 d . . . . .
Yb1 Yb 0.65409(2) 0.63827(2) 0.26250(2) 0.02177(4) Uani 1 1 d . . . . .
H1 H 0.378(4) 0.586(4) 0.328(3) 0.087(15) Uiso 1 1 d . . . . .
H1B1 H 0.986(2) 0.685(2) 0.1547(15) 0.019(6) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 O1 1.182(5) . ?
C1 O2 1.245(5) . ?
C1 Yb1 2.754(3) . ?
C2 O3 1.449(4) . ?
C2 C3 1.492(6) . ?
C3 C4 1.446(7) . ?
C4 C5 1.479(5) . ?
C5 O3 1.437(4) . ?
C11 C13 1.520(6) . ?
C12 C13 1.518(5) . ?
C13 C14 1.503(4) . ?
C14 N1 1.358(3) . ?
C14 C15 1.375(4) . ?
C15 C16 1.394(4) . ?
C16 N2 1.332(3) . ?
C16 C17 1.516(3) . ?
C17 C19' 1.507(11) . ?
C17 C18 1.524(4) . ?
C17 C18' 1.527(11) . ?
C17 C20' 1.532(16) . ?
C17 C19 1.542(4) . ?
C17 C20 1.542(4) . ?
C18 C25 1.545(5) . ?
C19 C23 1.533(5) . ?
C20 C21 1.537(5) . ?
C21 C22 1.527(5) . ?
C21 C26 1.543(5) . ?
C22 C23 1.526(5) . ?
C23 C24 1.514(5) . ?
C24 C25 1.515(5) . ?
C25 C26 1.513(5) . ?
C18' C24' 1.522(12) . ?
C19' C22' 1.549(12) . ?
C20' C26' 1.523(12) . ?
C21' C26' 1.533(10) . ?
C21' C22' 1.540(10) . ?
C22' C23' 1.529(10) . ?
C23' C24' 1.514(10) . ?
C24' C25' 1.517(10) . ?
C25' C26' 1.519(9) . ?
C31 C33 1.529(4) . ?
C32 C33 1.529(4) . ?
C33 C34 1.506(3) . ?
C34 N3 1.358(3) . ?
C34 C35 1.371(4) . ?
C35 C36 1.391(4) . ?
C36 N4 1.344(3) . ?
C36 C37 1.517(3) . ?
C37 C39 1.521(4) . ?
C37 C38 1.536(4) . ?
C37 C40 1.545(4) . ?
C38 C43 1.541(4) . ?
C39 C45 1.547(4) . ?
C40 C41 1.551(4) . ?
C41 C46 1.508(5) . ?
C41 C42 1.509(6) . ?
C42 C43 1.502(6) . ?
C43 C44 1.512(5) . ?
C44 C45 1.516(5) . ?
C45 C46 1.518(5) . ?
C51 C53 1.526(4) . ?
C52 C53 1.518(4) . ?
C53 C54 1.512(3) . ?
C54 N5 1.355(3) . ?
C54 C55 1.373(4) . ?
C55 C56 1.394(4) . ?
C56 N6 1.337(3) . ?
C56 C57 1.510(3) . ?
C57 C59 1.534(4) . ?
C57 C58 1.541(4) . ?
C57 C60 1.544(4) . ?
C58 C65 1.556(4) . ?
C59 C63 1.565(4) . ?
C60 C61 1.559(4) . ?
C61 C62 1.496(5) . ?
C61 C66 1.502(5) . ?
C62 C63 1.518(5) . ?
C63 C64 1.518(5) . ?
C64 C65 1.506(5) . ?
C65 C66 1.517(5) . ?
B1 N5 1.545(3) . ?
B1 N3 1.553(3) . ?
B1 N1 1.561(3) . ?
N1 N2 1.382(3) . ?
N2 Yb1 2.478(2) . ?
N3 N4 1.381(3) . ?
N4 Yb1 2.484(2) . ?
N5 N6 1.379(3) . ?
N6 Yb1 2.501(2) . ?
O1 Yb1 2.462(2) . ?
O2 Yb1 2.441(2) . ?
O3 Yb1 2.4591(18) . ?

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
O1 C1 O2 125.5(3) . . ?
O1 C1 Yb1 63.37(18) . . ?
O2 C1 Yb1 62.41(18) . . ?
O3 C2 C3 105.4(3) . . ?
C4 C3 C2 104.0(4) . . ?
C3 C4 C5 106.5(4) . . ?
O3 C5 C4 105.7(3) . . ?
C14 C13 C12 111.7(3) . . ?
C14 C13 C11 110.0(3) . . ?
C12 C13 C11 111.1(3) . . ?
N1 C14 C15 107.6(2) . . ?
N1 C14 C13 123.0(2) . . ?
C15 C14 C13 129.3(3) . . ?
C14 C15 C16 106.4(2) . . ?
N2 C16 C15 109.9(2) . . ?
N2 C16 C17 121.6(2) . . ?
C15 C16 C17 128.4(2) . . ?
C19' C17 C16 109.5(5) . . ?
C16 C17 C18 111.1(2) . . ?
C19' C17 C18' 109.2(9) . . ?
C16 C17 C18' 108.3(5) . . ?
C19' C17 C20' 111.1(9) . . ?
C16 C17 C20' 109.9(5) . . ?
C18' C17 C20' 108.7(8) . . ?
C16 C17 C19 110.5(2) . . ?
C18 C17 C19 107.8(3) . . ?
C16 C17 C20 111.0(2) . . ?
C18 C17 C20 108.7(3) . . ?
C19 C17 C20 107.6(3) . . ?
C17 C18 C25 111.2(3) . . ?
C23 C19 C17 111.5(3) . . ?
C21 C20 C17 111.2(3) . . ?
C22 C21 C20 109.5(4) . . ?
C22 C21 C26 108.5(3) . . ?
C20 C21 C26 108.3(3) . . ?
C23 C22 C21 110.4(4) . . ?
C24 C23 C22 108.9(4) . . ?
C24 C23 C19 108.7(3) . . ?
C22 C23 C19 109.5(3) . . ?
C23 C24 C25 110.8(4) . . ?
C26 C25 C24 110.0(3) . . ?
C26 C25 C18 108.3(3) . . ?
C24 C25 C18 109.0(4) . . ?
C25 C26 C21 110.6(4) . . ?
C24' C18' C17 111.2(10) . . ?
C17 C19' C22' 110.5(10) . . ?
C26' C20' C17 110.4(11) . . ?
C26' C21' C22' 114.0(13) . . ?
C23' C22' C21' 106.9(13) . . ?
C23' C22' C19' 106.2(11) . . ?
C21' C22' C19' 108.0(11) . . ?
C24' C23' C22' 113.8(13) . . ?
C23' C24' C25' 102.2(13) . . ?
C23' C24' C18' 108.5(11) . . ?
C25' C24' C18' 111.9(12) . . ?
C24' C25' C26' 113.6(12) . . ?
C25' C26' C20' 114.8(12) . . ?
C25' C26' C21' 101.2(12) . . ?
C20' C26' C21' 106.1(11) . . ?
C34 C33 C32 110.8(2) . . ?
C34 C33 C31 109.4(2) . . ?
C32 C33 C31 110.9(2) . . ?
N3 C34 C35 107.6(2) . . ?
N3 C34 C33 124.5(2) . . ?
C35 C34 C33 127.6(2) . . ?
C34 C35 C36 106.6(2) . . ?
N4 C36 C35 109.8(2) . . ?
N4 C36 C37 123.5(2) . . ?
C35 C36 C37 126.7(2) . . ?
C36 C37 C39 112.0(2) . . ?
C36 C37 C38 110.3(2) . . ?
C39 C37 C38 109.6(2) . . ?
C36 C37 C40 109.3(2) . . ?
C39 C37 C40 108.0(2) . . ?
C38 C37 C40 107.6(3) . . ?
C37 C38 C43 110.1(3) . . ?
C37 C39 C45 110.7(2) . . ?
C37 C40 C41 110.1(3) . . ?
C46 C41 C42 109.9(3) . . ?
C46 C41 C40 108.6(3) . . ?
C42 C41 C40 109.2(3) . . ?
C43 C42 C41 110.7(3) . . ?
C42 C43 C44 109.9(3) . . ?
C42 C43 C38 109.2(3) . . ?
C44 C43 C38 109.1(3) . . ?
C43 C44 C45 110.0(3) . . ?
C44 C45 C46 110.8(3) . . ?
C44 C45 C39 108.3(3) . . ?
C46 C45 C39 108.4(3) . . ?
C41 C46 C45 110.0(3) . . ?
C54 C53 C52 109.4(2) . . ?
C54 C53 C51 111.3(2) . . ?
C52 C53 C51 111.1(3) . . ?
N5 C54 C55 107.3(2) . . ?
N5 C54 C53 124.3(2) . . ?
C55 C54 C53 128.3(2) . . ?
C54 C55 C56 106.5(2) . . ?
N6 C56 C55 109.9(2) . . ?
N6 C56 C57 122.4(2) . . ?
C55 C56 C57 127.7(2) . . ?
C56 C57 C59 111.2(2) . . ?
C56 C57 C58 111.4(2) . . ?
C59 C57 C58 109.1(2) . . ?
C56 C57 C60 109.5(2) . . ?
C59 C57 C60 107.9(2) . . ?
C58 C57 C60 107.7(2) . . ?
C57 C58 C65 110.3(2) . . ?
C57 C59 C63 110.5(2) . . ?
C57 C60 C61 111.0(2) . . ?
C62 C61 C66 112.1(3) . . ?
C62 C61 C60 107.6(3) . . ?
C66 C61 C60 107.4(3) . . ?
C61 C62 C63 111.3(3) . . ?
C64 C63 C62 110.8(3) . . ?
C64 C63 C59 107.1(3) . . ?
C62 C63 C59 107.8(3) . . ?
C65 C64 C63 111.7(3) . . ?
C64 C65 C66 111.1(3) . . ?
C64 C65 C58 107.7(3) . . ?
C66 C65 C58 108.0(3) . . ?
C61 C66 C65 110.9(3) . . ?
N5 B1 N3 111.5(2) . . ?
N5 B1 N1 108.9(2) . . ?
N3 B1 N1 114.7(2) . . ?
C14 N1 N2 109.3(2) . . ?
C14 N1 B1 126.6(2) . . ?
N2 N1 B1 121.12(19) . . ?
C16 N2 N1 106.7(2) . . ?
C16 N2 Yb1 139.53(17) . . ?
N1 N2 Yb1 107.95(14) . . ?
C34 N3 N4 109.73(19) . . ?
C34 N3 B1 126.1(2) . . ?
N4 N3 B1 124.02(19) . . ?
C36 N4 N3 106.21(19) . . ?
C36 N4 Yb1 141.04(17) . . ?
N3 N4 Yb1 112.31(14) . . ?
C54 N5 N6 110.03(19) . . ?
C54 N5 B1 127.2(2) . . ?
N6 N5 B1 122.28(19) . . ?
C56 N6 N5 106.21(19) . . ?
C56 N6 Yb1 137.46(16) . . ?
N5 N6 Yb1 113.17(14) . . ?
C1 O1 Yb1 91.2(2) . . ?
C1 O2 Yb1 90.7(2) . . ?
C5 O3 C2 109.1(2) . . ?
C5 O3 Yb1 123.23(17) . . ?
C2 O3 Yb1 127.62(19) . . ?
O2 Yb1 O3 92.25(11) . . ?
O2 Yb1 O1 52.22(10) . . ?
O3 Yb1 O1 85.96(9) . . ?
O2 Yb1 N2 162.33(9) . . ?
O3 Yb1 N2 80.82(7) . . ?
O1 Yb1 N2 110.75(9) . . ?
O2 Yb1 N4 103.31(8) . . ?
O3 Yb1 N4 84.16(7) . . ?
O1 Yb1 N4 153.18(8) . . ?
N2 Yb1 N4 92.20(7) . . ?
O2 Yb1 N6 117.40(11) . . ?
O3 Yb1 N6 148.98(7) . . ?
O1 Yb1 N6 118.68(9) . . ?
N2 Yb1 N6 73.11(6) . . ?
N4 Yb1 N6 80.39(6) . . ?
O2 Yb1 C1 26.88(11) . . ?
O3 Yb1 C1 87.47(10) . . ?
O1 Yb1 C1 25.41(10) . . ?
N2 Yb1 C1 135.77(10) . . ?
N4 Yb1 C1 129.00(9) . . ?
N6 Yb1 C1 123.02(10) . . ?

_refine_diff_density_max         0.933
_refine_diff_density_min         -0.500
_refine_diff_density_rms         0.063


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: hexane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_9
_database_code_depnum_ccdc_archive 'CCDC 2080818'
loop_
_audit_author_name
_audit_author_address
'Jianhua Cheng'
;CIAC, CAS
China
;
_audit_update_record             
;
2021-05-24 deposited with the CCDC.	2021-12-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            '[(TpAd,iPr)Yb(OCHCHO)Yb(TpAd,iPr)]'
_chemical_melting_point          ?
_chemical_formula_moiety         'C98 H142 B2 N12 O2 Yb2 [+ 3 x Benzene]'
_chemical_formula_sum            'C98 H142 B2 N12 O2 Yb2'
_chemical_formula_weight         1887.93

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'
B B 0.0013 0.0007 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   13.283(2)
_cell_length_b                   13.301(3)
_cell_length_c                   31.912(6)
_cell_angle_alpha                94.556(6)
_cell_angle_beta                 99.241(6)
_cell_angle_gamma                108.981(6)
_cell_volume                     5209.5(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9914
_cell_measurement_theta_min      2.61
_cell_measurement_theta_max      27.67

_exptl_crystal_description       Block
_exptl_crystal_colour            Red-orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_F_000             1960
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    1.832
_shelx_estimated_absorpt_T_min   0.711
_shelx_estimated_absorpt_T_max   0.797
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.726
_exptl_absorpt_correction_T_max  0.788
_exptl_absorpt_process_details   
'Sheldrick, G. M. SADABS, Version 2.10; Bruker AXS, Inc.: Madison, WI 2003.'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            122928
_diffrn_reflns_av_unetI/netI     0.0604
_diffrn_reflns_av_R_equivalents  0.0956
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         1.944
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             18206
_reflns_number_gt                14430
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker D8 Venture diffractometer'
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis,2007)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0418P)²+25.4939P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18206
_refine_ls_number_parameters     1081
_refine_ls_number_restraints     101
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0489
_refine_ls_wR_factor_ref         0.1237
_refine_ls_wR_factor_gt          0.1146
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.7330(6) 0.6227(5) 0.25993(19) 0.0353(16) Uani 1 1 d . . . . .
C2 C 0.6291(6) 0.5883(6) 0.2660(2) 0.0340(15) Uani 1 1 d . . . . .
C11 C 0.7151(6) 0.2441(6) 0.5016(2) 0.0475(19) Uani 1 1 d . . . . .
H11A H 0.745073 0.198270 0.518378 0.071 Uiso 1 1 calc R U . . .
H11B H 0.717299 0.306743 0.520594 0.071 Uiso 1 1 calc R U . . .
H11C H 0.639670 0.203399 0.487590 0.071 Uiso 1 1 calc R U . . .
C12 C 0.9009(7) 0.3416(7) 0.4884(3) 0.060(2) Uani 1 1 d . . . . .
H12A H 0.928803 0.294884 0.505467 0.090 Uiso 1 1 calc R U . . .
H12B H 0.943768 0.362435 0.466184 0.090 Uiso 1 1 calc R U . . .
H12C H 0.906259 0.406089 0.507032 0.090 Uiso 1 1 calc R U . . .
C13 C 0.7827(6) 0.2818(5) 0.46731(19) 0.0361(16) Uani 1 1 d . . . . .
H13 H 0.778662 0.217206 0.447884 0.043 Uiso 1 1 calc R U . . .
C14 C 0.7382(5) 0.3531(5) 0.4407(2) 0.0337(15) Uani 1 1 d . . . . .
C15 C 0.6849(6) 0.4201(5) 0.4526(2) 0.0380(16) Uani 1 1 d . . . . .
H15 H 0.664708 0.429765 0.479416 0.046 Uiso 1 1 calc R U . . .
C16 C 0.6666(5) 0.4708(5) 0.41719(18) 0.0293(14) Uani 1 1 d . . . . .
C17 C 0.6072(5) 0.5493(5) 0.41211(19) 0.0344(15) Uani 1 1 d D . . . .
C18 C 0.4976(11) 0.5062(11) 0.4262(6) 0.076(2) Uani 0.649(12) 1 d D . P A 2
H18A H 0.509337 0.498118 0.456963 0.092 Uiso 0.649(12) 1 calc R U P A 2
H18B H 0.453801 0.435071 0.409497 0.092 Uiso 0.649(12) 1 calc R U P A 2
C19 C 0.5898(15) 0.5723(13) 0.3666(4) 0.076(2) Uani 0.649(12) 1 d D . P A 2
H19A H 0.537675 0.507772 0.347603 0.092 Uiso 0.649(12) 1 calc R U P A 2
H19B H 0.659289 0.592751 0.356387 0.092 Uiso 0.649(12) 1 calc R U P A 2
C20 C 0.6741(12) 0.6516(10) 0.4438(5) 0.076(2) Uani 0.649(12) 1 d D . P A 2
H20A H 0.688917 0.632121 0.472843 0.092 Uiso 0.649(12) 1 calc R U P A 2
H20B H 0.744654 0.685227 0.435272 0.092 Uiso 0.649(12) 1 calc R U P A 2
C21 C 0.6143(12) 0.7330(12) 0.4449(5) 0.076(2) Uani 0.649(12) 1 d D . P A 2
H21 H 0.655234 0.796939 0.467073 0.092 Uiso 0.649(12) 1 calc R U P A 2
C22 C 0.4994(11) 0.6843(13) 0.4496(6) 0.076(2) Uani 0.649(12) 1 d D . P A 2
H22A H 0.498386 0.665140 0.478949 0.092 Uiso 0.649(12) 1 calc R U P A 2
H22B H 0.463207 0.738390 0.446249 0.092 Uiso 0.649(12) 1 calc R U P A 2
C23 C 0.4370(14) 0.5874(13) 0.4182(5) 0.076(2) Uani 0.649(12) 1 d D . P A 2
H23 H 0.362362 0.556538 0.424307 0.092 Uiso 0.649(12) 1 calc R U P A 2
C24 C 0.4284(13) 0.6124(13) 0.3732(5) 0.076(2) Uani 0.649(12) 1 d D . P A 2
H24A H 0.383735 0.658846 0.368533 0.092 Uiso 0.649(12) 1 calc R U P A 2
H24B H 0.393376 0.545271 0.352688 0.092 Uiso 0.649(12) 1 calc R U P A 2
C25 C 0.5425(12) 0.6698(11) 0.3661(5) 0.076(2) Uani 0.649(12) 1 d D . P A 2
H25 H 0.539254 0.694609 0.337280 0.092 Uiso 0.649(12) 1 calc R U P A 2
C26 C 0.6104(13) 0.7622(12) 0.4006(5) 0.076(2) Uani 0.649(12) 1 d D . P A 2
H26A H 0.685298 0.789323 0.395323 0.092 Uiso 0.649(12) 1 calc R U P A 2
H26B H 0.580442 0.821211 0.398680 0.092 Uiso 0.649(12) 1 calc R U P A 2
C18' C 0.4837(12) 0.4903(16) 0.3924(8) 0.055(3) Uani 0.351(12) 1 d D . P A 1
H18C H 0.452891 0.440872 0.412359 0.066 Uiso 0.351(12) 1 calc R U P A 1
H18D H 0.478843 0.445139 0.365426 0.066 Uiso 0.351(12) 1 calc R U P A 1
C19' C 0.637(2) 0.6261(17) 0.3783(7) 0.055(3) Uani 0.351(12) 1 d D . P A 1
H19C H 0.619820 0.581614 0.349951 0.066 Uiso 0.351(12) 1 calc R U P A 1
H19D H 0.716225 0.664358 0.385198 0.066 Uiso 0.351(12) 1 calc R U P A 1
C20' C 0.6007(19) 0.6094(17) 0.4542(5) 0.055(3) Uani 0.351(12) 1 d D . P A 1
H20C H 0.675168 0.656054 0.468451 0.066 Uiso 0.351(12) 1 calc R U P A 1
H20D H 0.573724 0.555935 0.473356 0.066 Uiso 0.351(12) 1 calc R U P A 1
C21' C 0.588(2) 0.7511(19) 0.4206(7) 0.055(3) Uani 0.351(12) 1 d D . P A 1
H21A H 0.569954 0.817719 0.422509 0.066 Uiso 0.351(12) 1 calc R U P A 1
H21B H 0.665857 0.771901 0.433733 0.066 Uiso 0.351(12) 1 calc R U P A 1
C22' C 0.5259(15) 0.6812(17) 0.4497(9) 0.055(3) Uani 0.351(12) 1 d D . P A 1
H22' H 0.523790 0.720876 0.477379 0.066 Uiso 0.351(12) 1 calc R U P A 1
C23' C 0.4203(19) 0.607(2) 0.4264(6) 0.055(3) Uani 0.351(12) 1 d D . P A 1
H23A H 0.367438 0.644431 0.426929 0.066 Uiso 0.351(12) 1 calc R U P A 1
H23B H 0.398341 0.546433 0.443268 0.066 Uiso 0.351(12) 1 calc R U P A 1
C24' C 0.4065(18) 0.5591(18) 0.3819(6) 0.055(3) Uani 0.351(12) 1 d D . P A 1
H24' H 0.329871 0.516154 0.367611 0.066 Uiso 0.351(12) 1 calc R U P A 1
C25' C 0.4709(19) 0.6299(16) 0.3547(7) 0.055(3) Uani 0.351(12) 1 d D . P A 1
H25A H 0.423617 0.665547 0.339773 0.066 Uiso 0.351(12) 1 calc R U P A 1
H25B H 0.484178 0.582410 0.332357 0.066 Uiso 0.351(12) 1 calc R U P A 1
C26' C 0.5777(17) 0.7156(17) 0.3735(7) 0.055(3) Uani 0.351(12) 1 d D . P A 1
H26' H 0.606276 0.772868 0.355635 0.066 Uiso 0.351(12) 1 calc R U P A 1
C31 C 1.0972(7) 0.2602(7) 0.3596(2) 0.054(2) Uani 1 1 d . . . . .
H31A H 1.120131 0.202571 0.370431 0.080 Uiso 1 1 calc R U . . .
H31B H 1.039112 0.230257 0.334127 0.080 Uiso 1 1 calc R U . . .
H31C H 1.159069 0.314299 0.351947 0.080 Uiso 1 1 calc R U . . .
C32 C 1.1466(6) 0.3564(6) 0.4342(2) 0.052(2) Uani 1 1 d . . . . .
H32A H 1.120158 0.389869 0.456489 0.078 Uiso 1 1 calc R U . . .
H32B H 1.167937 0.297567 0.444722 0.078 Uiso 1 1 calc R U . . .
H32C H 1.209498 0.410005 0.426951 0.078 Uiso 1 1 calc R U . . .
C33 C 1.0558(6) 0.3118(5) 0.3939(2) 0.0378(16) Uani 1 1 d . . . . .
H33 H 0.992511 0.256148 0.401423 0.045 Uiso 1 1 calc R U . . .
C34 C 1.0193(5) 0.4020(5) 0.3779(2) 0.0310(14) Uani 1 1 d . . . . .
C35 C 1.0826(5) 0.5038(5) 0.3739(2) 0.0367(16) Uani 1 1 d . . . . .
H35 H 1.159613 0.534118 0.380609 0.044 Uiso 1 1 calc R U . . .
C36 C 1.0090(5) 0.5538(5) 0.35749(19) 0.0296(14) Uani 1 1 d . . . . .
C37 C 1.0393(4) 0.6732(4) 0.35262(17) 0.0270(13) Uani 1 1 d D . . . .
C38 C 1.1009(13) 0.7395(8) 0.3957(3) 0.052(4) Uani 0.632(16) 1 d D . P B 2
H38A H 1.167333 0.722093 0.404851 0.062 Uiso 0.632(16) 1 calc R U P B 2
H38B H 1.055002 0.720992 0.417419 0.062 Uiso 0.632(16) 1 calc R U P B 2
C39 C 1.1116(13) 0.7040(8) 0.3200(5) 0.050(4) Uani 0.632(16) 1 d D . P B 2
H39A H 1.073254 0.660949 0.291754 0.061 Uiso 0.632(16) 1 calc R U P B 2
H39B H 1.178538 0.687055 0.328836 0.061 Uiso 0.632(16) 1 calc R U P B 2
C40 C 0.9381(9) 0.7009(9) 0.3395(6) 0.053(4) Uani 0.632(16) 1 d D . P B 2
H40A H 0.891394 0.681803 0.360919 0.064 Uiso 0.632(16) 1 calc R U P B 2
H40B H 0.896924 0.658104 0.311508 0.064 Uiso 0.632(16) 1 calc R U P B 2
C41 C 1.0297(16) 0.8863(12) 0.3791(5) 0.069(5) Uani 0.632(16) 1 d D . P B 2
H41A H 1.048518 0.964003 0.377354 0.083 Uiso 0.632(16) 1 calc R U P B 2
H41B H 0.983701 0.868590 0.400910 0.083 Uiso 0.632(16) 1 calc R U P B 2
C42 C 0.9660(11) 0.8224(8) 0.3357(6) 0.059(5) Uani 0.632(16) 1 d D . P B 2
H42 H 0.898516 0.839579 0.326757 0.071 Uiso 0.632(16) 1 calc R U P B 2
C43 C 1.0382(14) 0.8464(12) 0.3025(5) 0.066(5) Uani 0.632(16) 1 d D . P B 2
H43A H 0.998028 0.801463 0.274840 0.079 Uiso 0.632(16) 1 calc R U P B 2
H43B H 1.055143 0.922590 0.298242 0.079 Uiso 0.632(16) 1 calc R U P B 2
C44 C 1.1429(17) 0.8252(10) 0.3156(5) 0.061(5) Uani 0.632(16) 1 d D . P B 2
H44 H 1.189574 0.844023 0.293771 0.073 Uiso 0.632(16) 1 calc R U P B 2
C45 C 1.2019(11) 0.8893(10) 0.3593(6) 0.057(4) Uani 0.632(16) 1 d D . P B 2
H45A H 1.269952 0.874284 0.368077 0.068 Uiso 0.632(16) 1 calc R U P B 2
H45B H 1.221568 0.966941 0.357174 0.068 Uiso 0.632(16) 1 calc R U P B 2
C46 C 1.1327(13) 0.8617(10) 0.3929(4) 0.057(5) Uani 0.632(16) 1 d D . P B 2
H46 H 1.173406 0.904261 0.421393 0.069 Uiso 0.632(16) 1 calc R U P B 2
C38' C 1.1500(14) 0.7318(13) 0.3800(8) 0.044(3) Uani 0.368(16) 1 d D . P B 1
H38C H 1.203915 0.704224 0.369807 0.052 Uiso 0.368(16) 1 calc R U P B 1
H38D H 1.149069 0.718462 0.410054 0.052 Uiso 0.368(16) 1 calc R U P B 1
C39' C 1.046(2) 0.6906(14) 0.3061(5) 0.044(3) Uani 0.368(16) 1 d D . P B 1
H39C H 0.974016 0.653681 0.287341 0.052 Uiso 0.368(16) 1 calc R U P B 1
H39D H 1.098139 0.659348 0.296461 0.052 Uiso 0.368(16) 1 calc R U P B 1
C40' C 0.9558(16) 0.7178(16) 0.3653(8) 0.044(3) Uani 0.368(16) 1 d D . P B 1
H40C H 0.946946 0.704684 0.394816 0.052 Uiso 0.368(16) 1 calc R U P B 1
H40D H 0.884825 0.681102 0.345728 0.052 Uiso 0.368(16) 1 calc R U P B 1
C41' C 0.993(2) 0.841(2) 0.3631(9) 0.044(3) Uani 0.368(16) 1 d D . P B 1
H41' H 0.937456 0.870240 0.371716 0.052 Uiso 0.368(16) 1 calc R U P B 1
C42' C 1.006(2) 0.861(2) 0.3180(8) 0.044(3) Uani 0.368(16) 1 d D . P B 1
H42A H 1.033198 0.939927 0.317304 0.052 Uiso 0.368(16) 1 calc R U P B 1
H42B H 0.934031 0.830964 0.298361 0.052 Uiso 0.368(16) 1 calc R U P B 1
C43' C 1.0836(19) 0.8123(15) 0.3024(9) 0.044(3) Uani 0.368(16) 1 d D . P B 1
H43' H 1.088939 0.824143 0.272170 0.052 Uiso 0.368(16) 1 calc R U P B 1
C44' C 1.1907(19) 0.871(2) 0.3322(8) 0.044(3) Uani 0.368(16) 1 d D . P B 1
H44A H 1.212487 0.948278 0.330050 0.052 Uiso 0.368(16) 1 calc R U P B 1
H44B H 1.246954 0.844211 0.323506 0.052 Uiso 0.368(16) 1 calc R U P B 1
C45' C 1.184(2) 0.8537(15) 0.3782(8) 0.044(3) Uani 0.368(16) 1 d D . P B 1
H45' H 1.256455 0.891510 0.397269 0.052 Uiso 0.368(16) 1 calc R U P B 1
C46' C 1.100(2) 0.8944(19) 0.3932(9) 0.044(3) Uani 0.368(16) 1 d D . P B 1
H46A H 1.093779 0.878096 0.422633 0.052 Uiso 0.368(16) 1 calc R U P B 1
H46B H 1.122966 0.973224 0.393842 0.052 Uiso 0.368(16) 1 calc R U P B 1
C51 C 0.7821(7) 0.0019(6) 0.2874(3) 0.056(2) Uani 1 1 d . . . . .
H51A H 0.833006 -0.035719 0.295691 0.083 Uiso 1 1 calc R U . . .
H51B H 0.708709 -0.050526 0.277662 0.083 Uiso 1 1 calc R U . . .
H51C H 0.803737 0.042835 0.264157 0.083 Uiso 1 1 calc R U . . .
C52 C 0.7559(7) 0.0155(6) 0.3634(3) 0.058(2) Uani 1 1 d . . . . .
H52A H 0.807213 -0.022343 0.370362 0.087 Uiso 1 1 calc R U . . .
H52B H 0.760945 0.065868 0.388403 0.087 Uiso 1 1 calc R U . . .
H52C H 0.681899 -0.036603 0.355280 0.087 Uiso 1 1 calc R U . . .
C53 C 0.7837(6) 0.0779(5) 0.3256(2) 0.0378(16) Uani 1 1 d . . . . .
H53 H 0.858705 0.131752 0.334704 0.045 Uiso 1 1 calc R U . . .
C54 C 0.7066(5) 0.1369(5) 0.31407(19) 0.0294(14) Uani 1 1 d . . . . .
C55 C 0.6052(5) 0.0986(5) 0.2879(2) 0.0310(14) Uani 1 1 d . . . . .
H55 H 0.569715 0.028342 0.272502 0.037 Uiso 1 1 calc R U . . .
C56 C 0.5642(5) 0.1840(4) 0.28834(18) 0.0261(13) Uani 1 1 d . . . . .
C57 C 0.4528(5) 0.1821(4) 0.26887(18) 0.0242(13) Uani 1 1 d . . . . .
C58 C 0.4220(5) 0.2672(5) 0.2943(2) 0.0295(14) Uani 1 1 d . . . . .
H58A H 0.426324 0.254681 0.324577 0.035 Uiso 1 1 calc R U . . .
H58B H 0.474177 0.339524 0.293581 0.035 Uiso 1 1 calc R U . . .
C59 C 0.4435(5) 0.2008(5) 0.22161(19) 0.0304(14) Uani 1 1 d . . . . .
H59A H 0.496436 0.271694 0.219577 0.037 Uiso 1 1 calc R U . . .
H59B H 0.461185 0.145008 0.204908 0.037 Uiso 1 1 calc R U . . .
C60 C 0.3680(5) 0.0708(4) 0.27026(19) 0.0269(13) Uani 1 1 d . . . . .
H60A H 0.385058 0.014396 0.253672 0.032 Uiso 1 1 calc R U . . .
H60B H 0.372181 0.056217 0.300314 0.032 Uiso 1 1 calc R U . . .
C61 C 0.2536(5) 0.0665(5) 0.2517(2) 0.0333(15) Uani 1 1 d . . . . .
H61 H 0.201279 -0.006359 0.252948 0.040 Uiso 1 1 calc R U . . .
C62 C 0.2469(5) 0.0860(6) 0.2048(2) 0.0404(17) Uani 1 1 d . . . . .
H62A H 0.263443 0.029645 0.187985 0.048 Uiso 1 1 calc R U . . .
H62B H 0.172525 0.082925 0.192331 0.048 Uiso 1 1 calc R U . . .
C63 C 0.3287(5) 0.1968(5) 0.2027(2) 0.0354(15) Uani 1 1 d . . . . .
H63 H 0.324531 0.209901 0.172151 0.042 Uiso 1 1 calc R U . . .
C64 C 0.3000(5) 0.2823(5) 0.2283(2) 0.0401(17) Uani 1 1 d . . . . .
H64A H 0.225653 0.279383 0.215878 0.048 Uiso 1 1 calc R U . . .
H64B H 0.351139 0.354569 0.226812 0.048 Uiso 1 1 calc R U . . .
C65 C 0.3065(5) 0.2623(5) 0.2752(2) 0.0366(16) Uani 1 1 d . . . . .
H65 H 0.288555 0.318825 0.291882 0.044 Uiso 1 1 calc R U . . .
C66 C 0.2236(6) 0.1504(5) 0.2771(2) 0.0433(17) Uani 1 1 d . . . . .
H66A H 0.225908 0.136936 0.307230 0.052 Uiso 1 1 calc R U . . .
H66B H 0.149217 0.147060 0.264601 0.052 Uiso 1 1 calc R U . . .
C71 C 0.5679(7) 0.2571(6) 0.0061(2) 0.055(2) Uani 1 1 d . . . . .
H71A H 0.531219 0.207815 -0.020570 0.082 Uiso 1 1 calc R U . . .
H71B H 0.646589 0.273919 0.009540 0.082 Uiso 1 1 calc R U . . .
H71C H 0.542801 0.223310 0.030435 0.082 Uiso 1 1 calc R U . . .
C72 C 0.5737(6) 0.4089(6) -0.0359(2) 0.0448(18) Uani 1 1 d . . . . .
H72A H 0.536690 0.355806 -0.061438 0.067 Uiso 1 1 calc R U . . .
H72B H 0.552382 0.472521 -0.038177 0.067 Uiso 1 1 calc R U . . .
H72C H 0.652509 0.429586 -0.033552 0.067 Uiso 1 1 calc R U . . .
C73 C 0.5419(6) 0.3602(5) 0.0041(2) 0.0338(15) Uani 1 1 d . . . . .
H73 H 0.461613 0.341412 0.001375 0.041 Uiso 1 1 calc R U . . .
C74 C 0.5971(6) 0.4393(5) 0.04478(19) 0.0328(15) Uani 1 1 d . . . . .
C75 C 0.6816(6) 0.5353(5) 0.0497(2) 0.0374(16) Uani 1 1 d . . . . .
H75 H 0.718318 0.566219 0.028120 0.045 Uiso 1 1 calc R U . . .
C76 C 0.7023(5) 0.5779(5) 0.09282(19) 0.0310(14) Uani 1 1 d . . . . .
C77 C 0.7839(6) 0.6855(5) 0.1158(2) 0.0361(16) Uani 1 1 d . . . . .
C78 C 0.7909(6) 0.6955(5) 0.1642(2) 0.0396(17) Uani 1 1 d . . . . .
H78A H 0.813444 0.637253 0.175531 0.048 Uiso 1 1 calc R U . . .
H78B H 0.718461 0.687618 0.170663 0.048 Uiso 1 1 calc R U . . .
C79 C 0.8952(6) 0.6997(7) 0.1066(3) 0.058(2) Uani 1 1 d . . . . .
H79A H 0.891392 0.693008 0.075169 0.069 Uiso 1 1 calc R U . . .
H79B H 0.920101 0.642406 0.117484 0.069 Uiso 1 1 calc R U . . .
C80 C 0.7479(7) 0.7771(5) 0.1002(2) 0.054(2) Uani 1 1 d . . . . .
H80A H 0.675449 0.769155 0.106644 0.065 Uiso 1 1 calc R U . . .
H80B H 0.741728 0.772905 0.068694 0.065 Uiso 1 1 calc R U . . .
C81 C 0.8296(8) 0.8871(6) 0.1220(3) 0.068(3) Uani 1 1 d . . . . .
H81 H 0.805259 0.945475 0.111044 0.081 Uiso 1 1 calc R U . . .
C82 C 0.8331(9) 0.8924(6) 0.1701(3) 0.071(3) Uani 1 1 d . . . . .
H82A H 0.882592 0.963714 0.184946 0.085 Uiso 1 1 calc R U . . .
H82B H 0.759674 0.881955 0.175949 0.085 Uiso 1 1 calc R U . . .
C83 C 0.8730(7) 0.8049(6) 0.1865(2) 0.052(2) Uani 1 1 d . . . . .
H83 H 0.877137 0.809127 0.218172 0.062 Uiso 1 1 calc R U . . .
C84 C 0.9841(7) 0.8152(7) 0.1766(3) 0.067(3) Uani 1 1 d . . . . .
H84A H 1.006495 0.755740 0.186692 0.081 Uiso 1 1 calc R U . . .
H84B H 1.038630 0.883893 0.191698 0.081 Uiso 1 1 calc R U . . .
C85 C 0.9780(7) 0.8112(8) 0.1280(3) 0.074(3) Uani 1 1 d . . . . .
H85 H 1.051017 0.818971 0.121437 0.089 Uiso 1 1 calc R U . . .
C86 C 0.9421(9) 0.8992(7) 0.1120(3) 0.088(4) Uani 1 1 d . . . . .
H86A H 0.938454 0.895579 0.080612 0.106 Uiso 1 1 calc R U . . .
H86B H 0.995142 0.969863 0.125925 0.106 Uiso 1 1 calc R U . . .
C91 C 0.2015(6) 0.2738(6) 0.0290(2) 0.049(2) Uani 1 1 d . . . . .
H91A H 0.156521 0.208595 0.009302 0.073 Uiso 1 1 calc R U . . .
H91B H 0.163750 0.325966 0.028757 0.073 Uiso 1 1 calc R U . . .
H91C H 0.270915 0.304759 0.019975 0.073 Uiso 1 1 calc R U . . .
C92 C 0.1170(6) 0.1907(6) 0.0890(2) 0.0419(17) Uani 1 1 d . . . . .
H92A H 0.073102 0.126310 0.068681 0.063 Uiso 1 1 calc R U . . .
H92B H 0.133749 0.170239 0.117472 0.063 Uiso 1 1 calc R U . . .
H92C H 0.076322 0.240121 0.090558 0.063 Uiso 1 1 calc R U . . .
C93 C 0.2223(5) 0.2457(5) 0.07414(19) 0.0304(14) Uani 1 1 d . . . . .
H93 H 0.263528 0.194822 0.073876 0.037 Uiso 1 1 calc R U . . .
C94 C 0.2919(5) 0.3457(5) 0.10509(18) 0.0270(13) Uani 1 1 d . . . . .
C95 C 0.2594(6) 0.4223(5) 0.12481(19) 0.0318(14) Uani 1 1 d . . . . .
H95 H 0.187741 0.424111 0.121827 0.038 Uiso 1 1 calc R U . . .
C96 C 0.3540(5) 0.4969(4) 0.15016(18) 0.0265(13) Uani 1 1 d . . . . .
C97 C 0.3629(5) 0.6024(5) 0.17509(19) 0.0281(13) Uani 1 1 d . . . . .
C98 C 0.2879(6) 0.6521(6) 0.1489(2) 0.0463(19) Uani 1 1 d . . . . .
H98A H 0.212128 0.601507 0.143220 0.056 Uiso 1 1 calc R U . . .
H98B H 0.309660 0.664072 0.120906 0.056 Uiso 1 1 calc R U . . .
C99 C 0.3272(6) 0.5850(5) 0.2188(2) 0.0428(18) Uani 1 1 d . . . . .
H99A H 0.252005 0.533474 0.213884 0.051 Uiso 1 1 calc R U . . .
H99B H 0.375390 0.554689 0.236470 0.051 Uiso 1 1 calc R U . . .
C100 C 0.4792(5) 0.6844(5) 0.1838(2) 0.0323(14) Uani 1 1 d . . . . .
H10A H 0.529094 0.655022 0.200993 0.039 Uiso 1 1 calc R U . . .
H10B H 0.502966 0.696911 0.156199 0.039 Uiso 1 1 calc R U . . .
C101 C 0.2940(7) 0.7597(6) 0.1731(3) 0.052(2) Uani 1 1 d . . . . .
H101 H 0.245202 0.790562 0.155348 0.063 Uiso 1 1 calc R U . . .
C102 C 0.2578(7) 0.7401(7) 0.2155(3) 0.061(2) Uani 1 1 d . . . . .
H10C H 0.182174 0.689294 0.210125 0.074 Uiso 1 1 calc R U . . .
H10D H 0.260074 0.808517 0.231064 0.074 Uiso 1 1 calc R U . . .
C103 C 0.3332(7) 0.6938(6) 0.2426(2) 0.0481(19) Uani 1 1 d . . . . .
H103 H 0.310034 0.681991 0.270692 0.058 Uiso 1 1 calc R U . . .
C104 C 0.4475(7) 0.7722(6) 0.2506(2) 0.0481(19) Uani 1 1 d . . . . .
H10E H 0.496667 0.743619 0.268778 0.058 Uiso 1 1 calc R U . . .
H10F H 0.450926 0.841099 0.266090 0.058 Uiso 1 1 calc R U . . .
C105 C 0.4848(6) 0.7911(5) 0.2079(2) 0.0391(16) Uani 1 1 d . . . . .
H105 H 0.561097 0.842781 0.213449 0.047 Uiso 1 1 calc R U . . .
C106 C 0.4108(7) 0.8364(5) 0.1805(2) 0.0466(19) Uani 1 1 d . . . . .
H10G H 0.433445 0.847052 0.152646 0.056 Uiso 1 1 calc R U . . .
H10H H 0.416068 0.907074 0.195070 0.056 Uiso 1 1 calc R U . . .
C110 C 0.3366(6) 0.0261(6) 0.1065(2) 0.0450(18) Uani 1 1 d . . . . .
H11D H 0.274845 -0.027077 0.086628 0.067 Uiso 1 1 calc R U . . .
H11E H 0.363853 -0.008934 0.129376 0.067 Uiso 1 1 calc R U . . .
H11F H 0.313380 0.082514 0.119030 0.067 Uiso 1 1 calc R U . . .
C111 C 0.4600(6) -0.0116(6) 0.0604(2) 0.0485(19) Uani 1 1 d . . . . .
H11G H 0.396316 -0.063511 0.040961 0.073 Uiso 1 1 calc R U . . .
H11H H 0.515907 0.020607 0.044037 0.073 Uiso 1 1 calc R U . . .
H11I H 0.488765 -0.048344 0.082241 0.073 Uiso 1 1 calc R U . . .
C112 C 0.4274(5) 0.0762(5) 0.0821(2) 0.0322(14) Uani 1 1 d . . . . .
H112 H 0.399007 0.113374 0.059448 0.039 Uiso 1 1 calc R U . . .
C113 C 0.5225(5) 0.1579(5) 0.11230(18) 0.0273(13) Uani 1 1 d . . . . .
C114 C 0.6146(5) 0.1440(5) 0.13440(19) 0.0306(14) Uani 1 1 d . . . . .
H114 H 0.631242 0.079747 0.133675 0.037 Uiso 1 1 calc R U . . .
C115 C 0.6789(5) 0.2454(5) 0.15831(18) 0.0248(13) Uani 1 1 d . . . . .
C116 C 0.7938(5) 0.2808(5) 0.18236(18) 0.0273(13) Uani 1 1 d . . . . .
C117 C 0.8576(6) 0.3847(5) 0.1665(2) 0.0431(17) Uani 1 1 d . . . . .
H11J H 0.826497 0.441107 0.172917 0.052 Uiso 1 1 calc R U . . .
H11K H 0.850669 0.371325 0.135019 0.052 Uiso 1 1 calc R U . . .
C118 C 0.8071(6) 0.3031(7) 0.2310(2) 0.0450(18) Uani 1 1 d . . . . .
H11L H 0.768299 0.236491 0.241897 0.054 Uiso 1 1 calc R U . . .
H11M H 0.774688 0.357879 0.238312 0.054 Uiso 1 1 calc R U . . .
C119 C 0.8449(6) 0.1959(5) 0.1726(2) 0.0401(16) Uani 1 1 d . . . . .
H11N H 0.837076 0.179757 0.141163 0.048 Uiso 1 1 calc R U . . .
H11O H 0.806085 0.128931 0.183195 0.048 Uiso 1 1 calc R U . . .
C120 C 0.9671(6) 0.2351(6) 0.1940(2) 0.0439(18) Uani 1 1 d . . . . .
H120 H 0.998791 0.178734 0.186841 0.053 Uiso 1 1 calc R U . . .
C121 C 0.9792(6) 0.2576(7) 0.2421(2) 0.051(2) Uani 1 1 d . . . . .
H12D H 1.057047 0.283480 0.255959 0.061 Uiso 1 1 calc R U . . .
H12E H 0.942041 0.190855 0.253291 0.061 Uiso 1 1 calc R U . . .
C122 C 0.9287(6) 0.3435(8) 0.2525(2) 0.058(2) Uani 1 1 d . . . . .
H122 H 0.935923 0.358034 0.284246 0.069 Uiso 1 1 calc R U . . .
C123 C 0.9883(6) 0.4462(7) 0.2363(3) 0.064(3) Uani 1 1 d . . . . .
H12F H 0.956452 0.501865 0.242961 0.077 Uiso 1 1 calc R U . . .
H12G H 1.065760 0.473217 0.250729 0.077 Uiso 1 1 calc R U . . .
C124 C 0.9792(6) 0.4242(6) 0.1883(3) 0.050(2) Uani 1 1 d . . . . .
H124 H 1.018894 0.491680 0.177623 0.060 Uiso 1 1 calc R U . . .
C125 C 1.0271(6) 0.3386(6) 0.1779(2) 0.0489(19) Uani 1 1 d . . . . .
H12H H 1.105064 0.363802 0.191561 0.059 Uiso 1 1 calc R U . . .
H12I H 1.021200 0.324787 0.146472 0.059 Uiso 1 1 calc R U . . .
B1 B 0.8089(6) 0.3077(5) 0.3720(2) 0.0233(14) Uani 1 1 d . . . . .
B2 B 0.4775(6) 0.3313(5) 0.0955(2) 0.0235(14) Uani 1 1 d . . . . .
N1 N 0.7520(4) 0.3639(4) 0.39984(14) 0.0248(11) Uani 1 1 d . . . . .
N2 N 0.7071(4) 0.4377(4) 0.38528(15) 0.0277(11) Uani 1 1 d . . . . .
N3 N 0.9137(4) 0.3913(4) 0.36334(15) 0.0249(11) Uani 1 1 d . . . . .
N4 N 0.9080(4) 0.4867(4) 0.34998(15) 0.0261(11) Uani 1 1 d . . . . .
N5 N 0.7262(4) 0.2413(4) 0.32996(15) 0.0241(11) Uani 1 1 d . . . . .
N6 N 0.6384(4) 0.2707(4) 0.31282(15) 0.0250(11) Uani 1 1 d . . . . .
N7 N 0.5685(4) 0.4247(4) 0.08369(15) 0.0255(11) Uani 1 1 d . . . . .
N8 N 0.6352(4) 0.5116(4) 0.11377(15) 0.0279(11) Uani 1 1 d . . . . .
N9 N 0.4024(4) 0.3744(4) 0.11798(15) 0.0261(11) Uani 1 1 d . . . . .
N10 N 0.4406(4) 0.4694(4) 0.14708(15) 0.0235(10) Uani 1 1 d . . . . .
N11 N 0.5314(4) 0.2622(4) 0.12320(15) 0.0239(11) Uani 1 1 d . . . . .
N12 N 0.6267(4) 0.3151(4) 0.15263(14) 0.0225(10) Uani 1 1 d . . . . .
O1 O 0.7781(3) 0.5503(4) 0.24712(13) 0.0340(10) Uani 1 1 d . . . . .
O2 O 0.5698(3) 0.4826(3) 0.25920(13) 0.0323(10) Uani 1 1 d . . . . .
Yb1 Yb 0.71950(2) 0.46456(2) 0.30914(2) 0.02421(8) Uani 1 1 d . . . . .
Yb2 Yb 0.62227(2) 0.48371(2) 0.18910(2) 0.02428(8) Uani 1 1 d . . . . .
H2B2 H 0.429(5) 0.274(4) 0.0650(18) 0.025(15) Uiso 1 1 d . . . . .
H1B1 H 0.824(5) 0.249(5) 0.3890(18) 0.026(15) Uiso 1 1 d . . . . .
H2 H 0.603(6) 0.635(6) 0.278(2) 0.05(2) Uiso 1 1 d . . . . .
H1 H 0.787(9) 0.708(8) 0.268(3) 0.11(4) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 C2 1.357(10) . ?
C1 O1 1.358(8) . ?
C1 Yb2 2.681(6) . ?
C1 Yb1 2.700(6) . ?
C2 O2 1.349(8) . ?
C2 Yb1 2.676(6) . ?
C2 Yb2 2.696(7) . ?
C11 C13 1.537(9) . ?
C12 C13 1.521(10) . ?
C13 C14 1.517(9) . ?
C14 N1 1.358(7) . ?
C14 C15 1.371(9) . ?
C15 C16 1.388(9) . ?
C16 N2 1.333(8) . ?
C16 C17 1.503(9) . ?
C17 C19 1.505(12) . ?
C17 C18 1.535(12) . ?
C17 C20' 1.538(14) . ?
C17 C20 1.539(12) . ?
C17 C19' 1.554(14) . ?
C17 C18' 1.567(14) . ?
C18 C23 1.555(14) . ?
C19 C25 1.614(14) . ?
C20 C21 1.538(14) . ?
C21 C22 1.490(14) . ?
C21 C26 1.491(14) . ?
C22 C23 1.479(14) . ?
C23 C24 1.496(14) . ?
C24 C25 1.521(14) . ?
C25 C26 1.512(14) . ?
C18' C24' 1.598(18) . ?
C19' C26' 1.629(18) . ?
C20' C22' 1.586(18) . ?
C21' C26' 1.510(17) . ?
C21' C22' 1.513(17) . ?
C22' C23' 1.465(17) . ?
C23' C24' 1.467(16) . ?
C24' C25' 1.488(17) . ?
C25' C26' 1.496(17) . ?
C31 C33 1.515(10) . ?
C32 C33 1.541(10) . ?
C33 C34 1.526(9) . ?
C34 N3 1.362(8) . ?
C34 C35 1.370(9) . ?
C35 C36 1.409(9) . ?
C36 N4 1.317(7) . ?
C36 C37 1.533(8) . ?
C37 C38' 1.506(13) . ?
C37 C40' 1.511(14) . ?
C37 C40 1.511(10) . ?
C37 C39 1.519(10) . ?
C37 C38 1.520(10) . ?
C37 C39' 1.532(13) . ?
C38 C46 1.553(13) . ?
C39 C44 1.553(13) . ?
C40 C42 1.555(13) . ?
C41 C46 1.515(14) . ?
C41 C42 1.525(13) . ?
C42 C43 1.524(14) . ?
C43 C44 1.508(14) . ?
C44 C45 1.518(13) . ?
C45 C46 1.514(13) . ?
C38' C45' 1.544(17) . ?
C39' C43' 1.551(17) . ?
C40' C41' 1.56(3) . ?
C41' C46' 1.507(18) . ?
C41' C42' 1.513(18) . ?
C42' C43' 1.516(18) . ?
C43' C44' 1.503(18) . ?
C44' C45' 1.516(18) . ?
C45' C46' 1.507(18) . ?
C51 C53 1.514(10) . ?
C52 C53 1.541(10) . ?
C53 C54 1.498(8) . ?
C54 N5 1.366(7) . ?
C54 C55 1.378(9) . ?
C55 C56 1.410(8) . ?
C56 N6 1.335(7) . ?
C56 C57 1.501(8) . ?
C57 C58 1.539(8) . ?
C57 C59 1.540(8) . ?
C57 C60 1.551(8) . ?
C58 C65 1.536(9) . ?
C59 C63 1.529(9) . ?
C60 C61 1.521(9) . ?
C61 C66 1.519(9) . ?
C61 C62 1.534(9) . ?
C62 C63 1.534(9) . ?
C63 C64 1.531(10) . ?
C64 C65 1.533(10) . ?
C65 C66 1.550(9) . ?
C71 C73 1.523(9) . ?
C72 C73 1.535(9) . ?
C73 C74 1.517(9) . ?
C74 N7 1.366(7) . ?
C74 C75 1.377(9) . ?
C75 C76 1.394(8) . ?
C76 N8 1.339(7) . ?
C76 C77 1.527(8) . ?
C77 C79 1.509(10) . ?
C77 C78 1.526(9) . ?
C77 C80 1.537(10) . ?
C78 C83 1.538(9) . ?
C79 C85 1.554(11) . ?
C80 C81 1.538(10) . ?
C81 C82 1.523(12) . ?
C81 C86 1.538(15) . ?
C82 C83 1.523(12) . ?
C83 C84 1.523(12) . ?
C84 C85 1.535(12) . ?
C85 C86 1.496(15) . ?
C91 C93 1.520(9) . ?
C92 C93 1.524(9) . ?
C93 C94 1.515(8) . ?
C94 N9 1.373(8) . ?
C94 C95 1.375(8) . ?
C95 C96 1.397(9) . ?
C96 N10 1.331(7) . ?
C96 C97 1.517(8) . ?
C97 C100 1.540(9) . ?
C97 C98 1.541(8) . ?
C97 C99 1.553(9) . ?
C98 C101 1.543(9) . ?
C99 C103 1.552(9) . ?
C100 C105 1.533(8) . ?
C101 C106 1.522(11) . ?
C101 C102 1.522(12) . ?
C102 C103 1.531(11) . ?
C103 C104 1.504(11) . ?
C104 C105 1.537(10) . ?
C105 C106 1.512(10) . ?
C110 C112 1.537(9) . ?
C111 C112 1.526(9) . ?
C112 C113 1.501(8) . ?
C113 N11 1.365(7) . ?
C113 C114 1.385(9) . ?
C114 C115 1.417(8) . ?
C115 N12 1.332(7) . ?
C115 C116 1.497(8) . ?
C116 C118 1.527(9) . ?
C116 C119 1.531(8) . ?
C116 C117 1.540(9) . ?
C117 C124 1.549(10) . ?
C118 C122 1.546(10) . ?
C119 C120 1.552(10) . ?
C120 C121 1.513(10) . ?
C120 C125 1.525(10) . ?
C121 C122 1.541(11) . ?
C122 C123 1.517(12) . ?
C123 C124 1.513(12) . ?
C124 C125 1.515(10) . ?
B1 N1 1.549(8) . ?
B1 N3 1.554(8) . ?
B1 N5 1.578(8) . ?
B2 N9 1.542(8) . ?
B2 N7 1.545(8) . ?
B2 N11 1.580(8) . ?
N1 N2 1.379(7) . ?
N2 Yb1 2.507(5) . ?
N3 N4 1.391(6) . ?
N4 Yb1 2.543(5) . ?
N5 N6 1.392(6) . ?
N5 Yb1 3.119(4) . ?
N6 Yb1 2.471(5) . ?
N7 N8 1.388(7) . ?
N8 Yb2 2.485(5) . ?
N9 N10 1.401(6) . ?
N10 Yb2 2.506(5) . ?
N11 N12 1.383(6) . ?
N12 Yb2 2.466(4) . ?
O1 Yb2 2.411(4) . ?
O1 Yb1 2.469(4) . ?
O2 Yb1 2.430(4) . ?
O2 Yb2 2.448(4) . ?
Yb1 Yb2 3.8973(8) . ?

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
C2 C1 O1 119.9(6) . . ?
C2 C1 Yb2 76.0(4) . . ?
O1 C1 Yb2 63.8(3) . . ?
C2 C1 Yb1 74.4(4) . . ?
O1 C1 Yb1 65.5(3) . . ?
Yb2 C1 Yb1 92.8(2) . . ?
O2 C2 C1 120.5(6) . . ?
O2 C2 Yb1 64.8(3) . . ?
C1 C2 Yb1 76.4(4) . . ?
O2 C2 Yb2 64.8(3) . . ?
C1 C2 Yb2 74.8(4) . . ?
Yb1 C2 Yb2 93.0(2) . . ?
C14 C13 C12 110.1(6) . . ?
C14 C13 C11 110.8(6) . . ?
C12 C13 C11 110.2(6) . . ?
N1 C14 C15 108.4(5) . . ?
N1 C14 C13 122.8(6) . . ?
C15 C14 C13 128.8(6) . . ?
C14 C15 C16 105.8(5) . . ?
N2 C16 C15 110.3(6) . . ?
N2 C16 C17 121.6(5) . . ?
C15 C16 C17 128.1(5) . . ?
C16 C17 C19 111.5(6) . . ?
C16 C17 C18 110.3(6) . . ?
C19 C17 C18 109.9(10) . . ?
C16 C17 C20' 115.2(9) . . ?
C16 C17 C20 107.3(7) . . ?
C19 C17 C20 111.9(10) . . ?
C18 C17 C20 105.7(9) . . ?
C16 C17 C19' 116.4(9) . . ?
C20' C17 C19' 111.7(13) . . ?
C16 C17 C18' 111.2(9) . . ?
C20' C17 C18' 101.0(13) . . ?
C19' C17 C18' 99.0(13) . . ?
C17 C18 C23 108.3(11) . . ?
C17 C19 C25 107.5(10) . . ?
C21 C20 C17 111.7(11) . . ?
C22 C21 C26 106.3(15) . . ?
C22 C21 C20 113.2(13) . . ?
C26 C21 C20 101.9(11) . . ?
C23 C22 C21 113.3(14) . . ?
C22 C23 C24 111.7(15) . . ?
C22 C23 C18 105.7(13) . . ?
C24 C23 C18 112.3(12) . . ?
C23 C24 C25 108.1(13) . . ?
C26 C25 C24 114.2(13) . . ?
C26 C25 C19 111.2(13) . . ?
C24 C25 C19 100.3(12) . . ?
C21 C26 C25 113.6(13) . . ?
C17 C18' C24' 119.6(15) . . ?
C17 C19' C26' 117.5(15) . . ?
C17 C20' C22' 115.8(17) . . ?
C26' C21' C22' 124(2) . . ?
C23' C22' C21' 112(2) . . ?
C23' C22' C20' 104(2) . . ?
C21' C22' C20' 94.7(18) . . ?
C22' C23' C24' 121(2) . . ?
C23' C24' C25' 115.7(19) . . ?
C23' C24' C18' 95.5(19) . . ?
C25' C24' C18' 97.9(18) . . ?
C24' C25' C26' 121.5(19) . . ?
C25' C26' C21' 112.1(18) . . ?
C25' C26' C19' 90.9(19) . . ?
C21' C26' C19' 98.2(18) . . ?
C31 C33 C34 110.7(6) . . ?
C31 C33 C32 109.2(6) . . ?
C34 C33 C32 110.0(6) . . ?
N3 C34 C35 107.9(5) . . ?
N3 C34 C33 123.8(5) . . ?
C35 C34 C33 128.2(6) . . ?
C34 C35 C36 105.2(6) . . ?
N4 C36 C35 111.3(5) . . ?
N4 C36 C37 123.3(5) . . ?
C35 C36 C37 125.2(5) . . ?
C38' C37 C40' 111.2(13) . . ?
C40 C37 C39 109.2(9) . . ?
C40 C37 C38 108.3(9) . . ?
C39 C37 C38 108.0(9) . . ?
C38' C37 C39' 107.8(13) . . ?
C40' C37 C39' 107.7(13) . . ?
C38' C37 C36 108.0(8) . . ?
C40' C37 C36 111.0(9) . . ?
C40 C37 C36 110.4(6) . . ?
C39 C37 C36 112.1(6) . . ?
C38 C37 C36 108.7(6) . . ?
C39' C37 C36 111.1(8) . . ?
C37 C38 C46 111.2(8) . . ?
C37 C39 C44 111.8(9) . . ?
C37 C40 C42 111.7(9) . . ?
C46 C41 C42 111.4(11) . . ?
C43 C42 C41 109.4(11) . . ?
C43 C42 C40 106.6(10) . . ?
C41 C42 C40 108.2(13) . . ?
C44 C43 C42 112.5(11) . . ?
C43 C44 C45 109.4(11) . . ?
C43 C44 C39 106.9(14) . . ?
C45 C44 C39 108.2(10) . . ?
C46 C45 C44 111.6(10) . . ?
C45 C46 C41 108.6(11) . . ?
C45 C46 C38 109.1(13) . . ?
C41 C46 C38 108.3(11) . . ?
C37 C38' C45' 110.9(14) . . ?
C37 C39' C43' 110.3(15) . . ?
C37 C40' C41' 109.9(16) . . ?
C46' C41' C42' 109(2) . . ?
C46' C41' C40' 108.4(18) . . ?
C42' C41' C40' 110(2) . . ?
C41' C42' C43' 112(2) . . ?
C44' C43' C42' 104(2) . . ?
C44' C43' C39' 110(2) . . ?
C42' C43' C39' 110.1(19) . . ?
C43' C44' C45' 111(2) . . ?
C46' C45' C44' 111(2) . . ?
C46' C45' C38' 109(2) . . ?
C44' C45' C38' 107.5(17) . . ?
C41' C46' C45' 109(2) . . ?
C54 C53 C51 110.9(6) . . ?
C54 C53 C52 110.9(6) . . ?
C51 C53 C52 110.1(6) . . ?
N5 C54 C55 107.7(5) . . ?
N5 C54 C53 123.9(5) . . ?
C55 C54 C53 128.4(5) . . ?
C54 C55 C56 106.7(5) . . ?
N6 C56 C55 109.2(5) . . ?
N6 C56 C57 122.2(5) . . ?
C55 C56 C57 128.4(5) . . ?
C56 C57 C58 110.9(5) . . ?
C56 C57 C59 112.1(5) . . ?
C58 C57 C59 109.1(5) . . ?
C56 C57 C60 109.6(5) . . ?
C58 C57 C60 107.6(5) . . ?
C59 C57 C60 107.4(5) . . ?
C65 C58 C57 110.7(5) . . ?
C63 C59 C57 110.6(5) . . ?
C61 C60 C57 111.2(5) . . ?
C66 C61 C60 110.9(6) . . ?
C66 C61 C62 109.8(5) . . ?
C60 C61 C62 109.1(5) . . ?
C63 C62 C61 109.2(5) . . ?
C59 C63 C64 110.2(5) . . ?
C59 C63 C62 109.6(5) . . ?
C64 C63 C62 108.6(6) . . ?
C63 C64 C65 109.5(5) . . ?
C64 C65 C58 109.5(5) . . ?
C64 C65 C66 109.2(6) . . ?
C58 C65 C66 110.1(5) . . ?
C61 C66 C65 108.1(5) . . ?
C74 C73 C71 111.4(6) . . ?
C74 C73 C72 111.7(5) . . ?
C71 C73 C72 109.5(6) . . ?
N7 C74 C75 108.3(5) . . ?
N7 C74 C73 123.8(6) . . ?
C75 C74 C73 127.9(6) . . ?
C74 C75 C76 105.9(5) . . ?
N8 C76 C75 110.5(5) . . ?
N8 C76 C77 120.8(5) . . ?
C75 C76 C77 128.7(5) . . ?
C79 C77 C78 108.9(6) . . ?
C79 C77 C76 110.3(6) . . ?
C78 C77 C76 112.0(5) . . ?
C79 C77 C80 109.0(6) . . ?
C78 C77 C80 107.1(6) . . ?
C76 C77 C80 109.4(6) . . ?
C77 C78 C83 110.8(5) . . ?
C77 C79 C85 110.9(7) . . ?
C77 C80 C81 110.9(7) . . ?
C82 C81 C86 110.8(8) . . ?
C82 C81 C80 107.9(7) . . ?
C86 C81 C80 109.4(8) . . ?
C83 C82 C81 109.0(7) . . ?
C82 C83 C84 111.8(7) . . ?
C82 C83 C78 108.2(7) . . ?
C84 C83 C78 108.7(7) . . ?
C83 C84 C85 109.2(7) . . ?
C86 C85 C84 110.7(8) . . ?
C86 C85 C79 110.4(8) . . ?
C84 C85 C79 107.1(7) . . ?
C85 C86 C81 109.5(7) . . ?
C94 C93 C91 110.1(5) . . ?
C94 C93 C92 110.6(5) . . ?
C91 C93 C92 112.0(6) . . ?
N9 C94 C95 108.2(5) . . ?
N9 C94 C93 123.7(5) . . ?
C95 C94 C93 128.1(6) . . ?
C94 C95 C96 105.6(6) . . ?
N10 C96 C95 111.5(5) . . ?
N10 C96 C97 122.3(5) . . ?
C95 C96 C97 125.9(5) . . ?
C96 C97 C100 112.2(5) . . ?
C96 C97 C98 109.2(5) . . ?
C100 C97 C98 107.6(5) . . ?
C96 C97 C99 111.0(5) . . ?
C100 C97 C99 108.4(5) . . ?
C98 C97 C99 108.3(6) . . ?
C97 C98 C101 111.0(6) . . ?
C103 C99 C97 109.7(5) . . ?
C105 C100 C97 111.0(5) . . ?
C106 C101 C102 110.8(6) . . ?
C106 C101 C98 108.3(6) . . ?
C102 C101 C98 109.1(6) . . ?
C101 C102 C103 109.4(6) . . ?
C104 C103 C102 109.1(6) . . ?
C104 C103 C99 110.1(6) . . ?
C102 C103 C99 109.8(6) . . ?
C103 C104 C105 110.1(6) . . ?
C106 C105 C100 108.7(6) . . ?
C106 C105 C104 109.5(6) . . ?
C100 C105 C104 109.7(5) . . ?
C105 C106 C101 109.9(6) . . ?
C113 C112 C111 111.5(6) . . ?
C113 C112 C110 109.9(5) . . ?
C111 C112 C110 109.9(6) . . ?
N11 C113 C114 107.4(5) . . ?
N11 C113 C112 124.3(5) . . ?
C114 C113 C112 128.3(5) . . ?
C113 C114 C115 105.9(5) . . ?
N12 C115 C114 109.8(5) . . ?
N12 C115 C116 121.2(5) . . ?
C114 C115 C116 128.5(5) . . ?
C115 C116 C118 114.5(5) . . ?
C115 C116 C119 110.3(5) . . ?
C118 C116 C119 107.8(5) . . ?
C115 C116 C117 107.5(5) . . ?
C118 C116 C117 108.5(6) . . ?
C119 C116 C117 108.1(5) . . ?
C116 C117 C124 110.9(5) . . ?
C116 C118 C122 110.2(6) . . ?
C116 C119 C120 111.3(5) . . ?
C121 C120 C125 108.7(6) . . ?
C121 C120 C119 109.5(6) . . ?
C125 C120 C119 109.5(6) . . ?
C120 C121 C122 108.9(6) . . ?
C123 C122 C121 109.4(6) . . ?
C123 C122 C118 109.9(7) . . ?
C121 C122 C118 110.0(7) . . ?
C124 C123 C122 109.4(6) . . ?
C123 C124 C125 110.1(6) . . ?
C123 C124 C117 108.7(6) . . ?
C125 C124 C117 109.4(6) . . ?
C124 C125 C120 110.0(6) . . ?
N1 B1 N3 110.1(5) . . ?
N1 B1 N5 110.0(5) . . ?
N3 B1 N5 113.9(5) . . ?
N9 B2 N7 110.6(5) . . ?
N9 B2 N11 113.4(5) . . ?
N7 B2 N11 108.6(5) . . ?
C14 N1 N2 108.8(5) . . ?
C14 N1 B1 128.8(5) . . ?
N2 N1 B1 122.4(4) . . ?
C16 N2 N1 106.8(5) . . ?
C16 N2 Yb1 139.7(4) . . ?
N1 N2 Yb1 113.5(3) . . ?
C34 N3 N4 109.7(5) . . ?
C34 N3 B1 129.0(5) . . ?
N4 N3 B1 118.6(5) . . ?
C36 N4 N3 105.8(5) . . ?
C36 N4 Yb1 141.0(4) . . ?
N3 N4 Yb1 112.1(3) . . ?
C54 N5 N6 109.0(5) . . ?
C54 N5 B1 126.8(5) . . ?
N6 N5 B1 120.9(4) . . ?
C54 N5 Yb1 146.3(4) . . ?
N6 N5 Yb1 50.2(2) . . ?
B1 N5 Yb1 84.6(3) . . ?
C56 N6 N5 107.4(4) . . ?
C56 N6 Yb1 137.9(4) . . ?
N5 N6 Yb1 104.2(3) . . ?
C74 N7 N8 108.8(5) . . ?
C74 N7 B2 129.0(5) . . ?
N8 N7 B2 122.1(4) . . ?
C76 N8 N7 106.6(5) . . ?
C76 N8 Yb2 138.2(4) . . ?
N7 N8 Yb2 113.8(3) . . ?
C94 N9 N10 108.9(5) . . ?
C94 N9 B2 126.0(5) . . ?
N10 N9 B2 123.0(5) . . ?
C96 N10 N9 105.8(5) . . ?
C96 N10 Yb2 141.8(4) . . ?
N9 N10 Yb2 107.7(3) . . ?
C113 N11 N12 109.9(4) . . ?
C113 N11 B2 127.0(5) . . ?
N12 N11 B2 118.4(4) . . ?
C115 N12 N11 106.9(4) . . ?
C115 N12 Yb2 139.7(4) . . ?
N11 N12 Yb2 111.0(3) . . ?
C1 O1 Yb2 85.9(3) . . ?
C1 O1 Yb1 84.4(3) . . ?
Yb2 O1 Yb1 105.99(16) . . ?
C2 O2 Yb1 85.1(3) . . ?
C2 O2 Yb2 85.3(3) . . ?
Yb1 O2 Yb2 106.07(16) . . ?
O2 Yb1 O1 67.39(14) . . ?
O2 Yb1 N6 97.79(15) . . ?
O1 Yb1 N6 127.71(15) . . ?
O2 Yb1 N2 121.74(15) . . ?
O1 Yb1 N2 160.18(15) . . ?
N6 Yb1 N2 70.73(15) . . ?
O2 Yb1 N4 163.37(14) . . ?
O1 Yb1 N4 96.74(14) . . ?
N6 Yb1 N4 96.02(15) . . ?
N2 Yb1 N4 71.81(16) . . ?
O2 Yb1 C2 30.15(18) . . ?
O1 Yb1 C2 54.15(18) . . ?
N6 Yb1 C2 127.82(19) . . ?
N2 Yb1 C2 123.56(18) . . ?
N4 Yb1 C2 135.76(19) . . ?
O2 Yb1 C1 54.20(18) . . ?
O1 Yb1 C1 30.03(18) . . ?
N6 Yb1 C1 145.97(17) . . ?
N2 Yb1 C1 137.91(18) . . ?
N4 Yb1 C1 109.53(18) . . ?
C2 Yb1 C1 29.2(2) . . ?
O2 Yb1 N5 122.10(14) . . ?
O1 Yb1 N5 125.70(14) . . ?
N6 Yb1 N5 25.63(14) . . ?
N2 Yb1 N5 66.77(14) . . ?
N4 Yb1 N5 70.64(14) . . ?
C2 Yb1 N5 152.12(18) . . ?
C1 Yb1 N5 155.05(17) . . ?
O2 Yb1 Yb2 37.12(10) . . ?
O1 Yb1 Yb2 36.49(10) . . ?
N6 Yb1 Yb2 102.81(11) . . ?
N2 Yb1 Yb2 158.27(12) . . ?
N4 Yb1 Yb2 129.93(11) . . ?
C2 Yb1 Yb2 43.70(14) . . ?
C1 Yb1 Yb2 43.40(13) . . ?
N5 Yb1 Yb2 116.35(9) . . ?
O1 Yb2 O2 68.05(14) . . ?
O1 Yb2 N12 107.08(15) . . ?
O2 Yb2 N12 118.43(15) . . ?
O1 Yb2 N8 122.34(15) . . ?
O2 Yb2 N8 162.99(15) . . ?
N12 Yb2 N8 73.36(15) . . ?
O1 Yb2 N10 156.41(15) . . ?
O2 Yb2 N10 95.80(15) . . ?
N12 Yb2 N10 95.64(15) . . ?
N8 Yb2 N10 69.81(16) . . ?
O1 Yb2 C1 30.34(18) . . ?
O2 Yb2 C1 54.30(18) . . ?
N12 Yb2 C1 136.87(18) . . ?
N8 Yb2 C1 126.73(18) . . ?
N10 Yb2 C1 126.17(18) . . ?
O1 Yb2 C2 54.43(18) . . ?
O2 Yb2 C2 29.92(17) . . ?
N12 Yb2 C2 143.89(17) . . ?
N8 Yb2 C2 142.21(18) . . ?
N10 Yb2 C2 102.99(18) . . ?
C1 Yb2 C2 29.2(2) . . ?
O1 Yb2 Yb1 37.53(10) . . ?
O2 Yb2 Yb1 36.82(10) . . ?
N12 Yb2 Yb1 102.01(11) . . ?
N8 Yb2 Yb1 158.17(12) . . ?
N10 Yb2 Yb1 131.98(11) . . ?
C1 Yb2 Yb1 43.79(14) . . ?
C2 Yb2 Yb1 43.30(14) . . ?

_refine_diff_density_max         2.147
_refine_diff_density_min         -1.484
_refine_diff_density_rms         0.120



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: benzene'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
