# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2080811'
loop_
_audit_author_name
_audit_author_address
'Jianhua Cheng'
;CIAC, CAS
China
;
_audit_update_record             
;
2021-04-28 deposited with the CCDC.	2021-09-01 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(CH2C6H4CH3)(THF)]'
_chemical_melting_point          ?
_chemical_formula_moiety         'C60  H87  B1  N6  O1  Yb1 [+ 4 x Benzene]'
_chemical_formula_sum            'C60 H87 B N6 O Yb [+ 4 x benzene]'
_chemical_formula_weight         1092.20

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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   11.9333(7)
_cell_length_b                   24.8328(18)
_cell_length_c                   25.1180(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7443.4(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9139
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      26.38

_exptl_crystal_description       Block
_exptl_crystal_colour            Red-orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    0.975
_exptl_crystal_F_000             2288
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    1.290
_shelx_estimated_absorpt_T_min   0.792
_shelx_estimated_absorpt_T_max   0.830
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.783
_exptl_absorpt_correction_T_max  0.824
_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            276570
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_av_R_equivalents  0.0841
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.889
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             13052
_reflns_number_gt                12252
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.819
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    0.998

_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)+(0.0287P)²+4.3312P] 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_abs_structure_details 
;
 Flack x determined using 5332 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.016(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         13052
_refine_ls_number_parameters     645
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_gt           0.0260
_refine_ls_wR_factor_ref         0.0657
_refine_ls_wR_factor_gt          0.0628
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_restrained_S_all      1.125
_refine_ls_shift/su_max          0.002
_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 0.9352(4) 0.3966(2) 0.3147(2) 0.0313(12) Uani 1 1 d . . . . .
H1A H 0.970489 0.417861 0.285871 0.038 Uiso 1 1 calc R U . . .
H1B H 0.974238 0.405623 0.348284 0.038 Uiso 1 1 calc R U . . .
C2 C 0.9518(4) 0.3402(2) 0.3036(2) 0.0301(12) Uani 1 1 d . . . . .
C3 C 0.9444(5) 0.3172(3) 0.2519(2) 0.0446(15) Uani 1 1 d . . . . .
H3 H 0.932384 0.340306 0.222285 0.054 Uiso 1 1 calc R U . . .
C4 C 0.9540(7) 0.2630(3) 0.2434(3) 0.060(2) Uani 1 1 d . . . . .
H4 H 0.946894 0.250238 0.207910 0.072 Uiso 1 1 calc R U . . .
C5 C 0.9736(5) 0.2253(3) 0.2836(2) 0.0482(15) Uani 1 1 d . . . . .
C6 C 0.9855(8) 0.1660(3) 0.2731(3) 0.075(2) Uani 1 1 d . . . . .
H6A H 0.976412 0.159062 0.234971 0.113 Uiso 1 1 calc R U . . .
H6B H 1.059967 0.154018 0.284555 0.113 Uiso 1 1 calc R U . . .
H6C H 0.928019 0.146346 0.293045 0.113 Uiso 1 1 calc R U . . .
C7 C 0.9826(5) 0.2471(2) 0.3345(2) 0.0388(13) Uani 1 1 d . . . . .
H7 H 0.995072 0.223621 0.363700 0.047 Uiso 1 1 calc R U . . .
C8 C 0.9739(4) 0.3026(2) 0.3440(2) 0.0313(12) Uani 1 1 d . . . . .
H8 H 0.983402 0.315256 0.379366 0.038 Uiso 1 1 calc R U . . .
C9 C 0.5445(17) 0.3416(9) 0.2530(12) 0.058(6) Uani 0.59(3) 1 d . . P A 2
H9A H 0.532728 0.373670 0.230303 0.069 Uiso 0.59(3) 1 calc R U P A 2
H9B H 0.480367 0.337906 0.277745 0.069 Uiso 0.59(3) 1 calc R U P A 2
C10 C 0.558(2) 0.2922(8) 0.2201(9) 0.098(8) Uani 0.59(3) 1 d . . P A 2
H10A H 0.484702 0.277363 0.209590 0.117 Uiso 0.59(3) 1 calc R U P A 2
H10B H 0.602396 0.300038 0.187590 0.117 Uiso 0.59(3) 1 calc R U P A 2
C11 C 0.6189(14) 0.2543(6) 0.2549(9) 0.073(6) Uani 0.59(3) 1 d . . P A 2
H11A H 0.679043 0.235597 0.235108 0.088 Uiso 0.59(3) 1 calc R U P A 2
H11B H 0.567107 0.227155 0.269979 0.088 Uiso 0.59(3) 1 calc R U P A 2
C12 C 0.6686(17) 0.2902(5) 0.2995(6) 0.035(4) Uani 0.59(3) 1 d . . P A 2
H12A H 0.630476 0.283360 0.333811 0.043 Uiso 0.59(3) 1 calc R U P A 2
H12B H 0.749768 0.283194 0.303868 0.043 Uiso 0.59(3) 1 calc R U P A 2
C9' C 0.562(4) 0.345(2) 0.243(3) 0.097(8) Uani 0.41(3) 1 d . . P A 1
H9'1 H 0.592772 0.348299 0.206675 0.116 Uiso 0.41(3) 1 calc R U P A 1
H9'2 H 0.508605 0.374932 0.249339 0.116 Uiso 0.41(3) 1 calc R U P A 1
C10' C 0.504(3) 0.2902(12) 0.2506(16) 0.097(8) Uani 0.41(3) 1 d . . P A 1
H10C H 0.498562 0.270386 0.216450 0.116 Uiso 0.41(3) 1 calc R U P A 1
H10D H 0.427182 0.294754 0.265355 0.116 Uiso 0.41(3) 1 calc R U P A 1
C11' C 0.582(3) 0.2601(12) 0.2911(16) 0.097(8) Uani 0.41(3) 1 d . . P A 1
H11C H 0.548588 0.258048 0.327120 0.116 Uiso 0.41(3) 1 calc R U P A 1
H11D H 0.601956 0.223502 0.278731 0.116 Uiso 0.41(3) 1 calc R U P A 1
C12' C 0.677(4) 0.2961(18) 0.290(2) 0.097(8) Uani 0.41(3) 1 d . . P A 1
H12C H 0.718454 0.293446 0.323809 0.116 Uiso 0.41(3) 1 calc R U P A 1
H12D H 0.728668 0.284609 0.260913 0.116 Uiso 0.41(3) 1 calc R U P A 1
C21 C 0.2004(4) 0.3801(2) 0.4115(2) 0.0433(15) Uani 1 1 d . . . . .
H21A H 0.123296 0.387530 0.400310 0.065 Uiso 1 1 calc R U . . .
H21B H 0.212415 0.341065 0.412818 0.065 Uiso 1 1 calc R U . . .
H21C H 0.213239 0.395510 0.446905 0.065 Uiso 1 1 calc R U . . .
C22 C 0.2590(5) 0.3859(3) 0.3156(2) 0.0528(16) Uani 1 1 d . . . . .
H22A H 0.180631 0.392925 0.306282 0.079 Uiso 1 1 calc R U . . .
H22B H 0.308207 0.405301 0.290919 0.079 Uiso 1 1 calc R U . . .
H22C H 0.273987 0.347182 0.313134 0.079 Uiso 1 1 calc R U . . .
C23 C 0.2812(4) 0.4050(2) 0.3722(2) 0.0308(11) Uani 1 1 d . . . . .
H23 H 0.269073 0.444854 0.372884 0.037 Uiso 1 1 calc R U . . .
C24 C 0.4015(4) 0.3947(2) 0.3876(2) 0.0264(11) Uani 1 1 d . . . . .
C25 C 0.4448(4) 0.3558(2) 0.4203(2) 0.0286(11) Uani 1 1 d . . . . .
H25 H 0.404400 0.328508 0.438596 0.034 Uiso 1 1 calc R U . . .
C26 C 0.5615(4) 0.3644(2) 0.42126(19) 0.0241(10) Uani 1 1 d . . . . .
C27 C 0.6478(4) 0.33836(18) 0.45667(19) 0.0214(10) Uani 1 1 d . . . . .
C28 C 0.7665(4) 0.35764(19) 0.44391(19) 0.0300(11) Uani 1 1 d . . . . .
H28A H 0.770362 0.397310 0.447312 0.036 Uiso 1 1 calc R U . . .
H28B H 0.785789 0.347948 0.406801 0.036 Uiso 1 1 calc R U . . .
C29 C 0.6423(4) 0.2756(2) 0.4521(2) 0.0280(11) Uani 1 1 d . . . . .
H29A H 0.565804 0.262890 0.460852 0.034 Uiso 1 1 calc R U . . .
H29B H 0.659917 0.264367 0.415241 0.034 Uiso 1 1 calc R U . . .
C30 C 0.6200(4) 0.3537(2) 0.5146(2) 0.0314(12) Uani 1 1 d . . . . .
H30A H 0.621679 0.393394 0.518480 0.038 Uiso 1 1 calc R U . . .
H30B H 0.543549 0.341145 0.523566 0.038 Uiso 1 1 calc R U . . .
C31 C 0.7050(5) 0.3282(2) 0.5532(2) 0.0404(15) Uani 1 1 d . . . . .
H31 H 0.686640 0.339363 0.590448 0.048 Uiso 1 1 calc R U . . .
C32 C 0.8224(5) 0.3471(2) 0.5394(2) 0.0413(14) Uani 1 1 d . . . . .
H32A H 0.877092 0.330495 0.564147 0.050 Uiso 1 1 calc R U . . .
H32B H 0.827234 0.386666 0.543379 0.050 Uiso 1 1 calc R U . . .
C33 C 0.8507(4) 0.3313(2) 0.4825(2) 0.0348(13) Uani 1 1 d . . . . .
H33 H 0.928252 0.343743 0.473696 0.042 Uiso 1 1 calc R U . . .
C34 C 0.8442(4) 0.2698(2) 0.4771(2) 0.0362(13) Uani 1 1 d . . . . .
H34A H 0.862354 0.259197 0.440072 0.043 Uiso 1 1 calc R U . . .
H34B H 0.899756 0.252798 0.501065 0.043 Uiso 1 1 calc R U . . .
C35 C 0.7279(5) 0.2505(2) 0.4912(2) 0.0324(11) Uani 1 1 d . . . . .
H35 H 0.725062 0.210358 0.488044 0.039 Uiso 1 1 calc R U . . .
C36 C 0.6979(5) 0.2669(2) 0.5489(2) 0.0370(13) Uani 1 1 d . . . . .
H36A H 0.621131 0.254596 0.557654 0.044 Uiso 1 1 calc R U . . .
H36B H 0.750738 0.249910 0.574188 0.044 Uiso 1 1 calc R U . . .
C41 C 0.2381(5) 0.5238(3) 0.2108(2) 0.0493(15) Uani 1 1 d . . . . .
H41A H 0.165277 0.539438 0.220038 0.074 Uiso 1 1 calc R U . . .
H41B H 0.269285 0.542632 0.179943 0.074 Uiso 1 1 calc R U . . .
H41C H 0.228508 0.485533 0.202242 0.074 Uiso 1 1 calc R U . . .
C42 C 0.3281(5) 0.5882(2) 0.2740(2) 0.0458(15) Uani 1 1 d . . . . .
H42A H 0.253457 0.602853 0.281362 0.069 Uiso 1 1 calc R U . . .
H42B H 0.374678 0.591104 0.306013 0.069 Uiso 1 1 calc R U . . .
H42C H 0.362855 0.608597 0.244951 0.069 Uiso 1 1 calc R U . . .
C43 C 0.3179(4) 0.5294(2) 0.2580(2) 0.0306(11) Uani 1 1 d . . . . .
H43 H 0.285076 0.509262 0.288719 0.037 Uiso 1 1 calc R U . . .
C44 C 0.4318(4) 0.5060(2) 0.2465(2) 0.0282(11) Uani 1 1 d . . . . .
C45 C 0.4889(4) 0.5052(2) 0.1989(2) 0.0313(12) Uani 1 1 d . . . . .
H45 H 0.461859 0.516855 0.165202 0.038 Uiso 1 1 calc R U . . .
C46 C 0.5952(4) 0.4838(2) 0.21001(19) 0.0270(11) Uani 1 1 d . . . . .
C47 C 0.6934(4) 0.47707(18) 0.1728(2) 0.0267(10) Uani 1 1 d . . . . .
C48 C 0.6607(5) 0.4434(3) 0.1235(2) 0.0458(15) Uani 1 1 d . . . . .
H48A H 0.597388 0.460843 0.104795 0.055 Uiso 1 1 calc R U . . .
H48B H 0.636240 0.407063 0.134892 0.055 Uiso 1 1 calc R U . . .
C49 C 0.7316(5) 0.5333(2) 0.1534(2) 0.0368(12) Uani 1 1 d . . . . .
H49A H 0.668588 0.551582 0.135177 0.044 Uiso 1 1 calc R U . . .
H49B H 0.753887 0.555591 0.184325 0.044 Uiso 1 1 calc R U . . .
C50 C 0.7937(4) 0.4507(2) 0.2000(2) 0.0351(12) Uani 1 1 d . . . . .
H50A H 0.771735 0.414655 0.213237 0.042 Uiso 1 1 calc R U . . .
H50B H 0.816476 0.472717 0.231041 0.042 Uiso 1 1 calc R U . . .
C51 C 0.8933(5) 0.4449(2) 0.1620(2) 0.0453(15) Uani 1 1 d . . . . .
H51 H 0.957498 0.427322 0.180788 0.054 Uiso 1 1 calc R U . . .
C52 C 0.9270(5) 0.5014(3) 0.1434(3) 0.0472(16) Uani 1 1 d . . . . .
H52A H 0.948586 0.523488 0.174560 0.057 Uiso 1 1 calc R U . . .
H52B H 0.992544 0.498830 0.119404 0.057 Uiso 1 1 calc R U . . .
C53 C 0.8316(5) 0.5279(3) 0.1147(2) 0.0447(15) Uani 1 1 d . . . . .
H53 H 0.855133 0.564412 0.102170 0.054 Uiso 1 1 calc R U . . .
C54 C 0.7950(5) 0.4941(2) 0.0672(2) 0.0470(16) Uani 1 1 d . . . . .
H54A H 0.730407 0.511499 0.049457 0.056 Uiso 1 1 calc R U . . .
H54B H 0.857076 0.491734 0.041184 0.056 Uiso 1 1 calc R U . . .
C55 C 0.7624(6) 0.4382(2) 0.0849(2) 0.0557(17) Uani 1 1 d . . . . .
H55 H 0.741152 0.415900 0.053332 0.067 Uiso 1 1 calc R U . . .
C56 C 0.8578(5) 0.4113(3) 0.1152(3) 0.0543(17) Uani 1 1 d . . . . .
H56A H 0.833144 0.375412 0.127821 0.065 Uiso 1 1 calc R U . . .
H56B H 0.922397 0.406063 0.091039 0.065 Uiso 1 1 calc R U . . .
C61 C 0.3982(5) 0.5279(3) 0.4738(3) 0.060(2) Uani 1 1 d . . . . .
H61A H 0.323161 0.536710 0.486988 0.089 Uiso 1 1 calc R U . . .
H61B H 0.396904 0.492226 0.457027 0.089 Uiso 1 1 calc R U . . .
H61C H 0.451270 0.527650 0.503564 0.089 Uiso 1 1 calc R U . . .
C62 C 0.4311(6) 0.6260(3) 0.4571(4) 0.088(3) Uani 1 1 d . . . . .
H62A H 0.355578 0.633537 0.470477 0.132 Uiso 1 1 calc R U . . .
H62B H 0.484971 0.628327 0.486408 0.132 Uiso 1 1 calc R U . . .
H62C H 0.450658 0.652445 0.429619 0.132 Uiso 1 1 calc R U . . .
C63 C 0.4343(4) 0.5696(2) 0.4332(2) 0.0351(12) Uani 1 1 d . . . . .
H63 H 0.380441 0.568420 0.402719 0.042 Uiso 1 1 calc R U . . .
C64 C 0.5496(4) 0.5569(2) 0.4122(2) 0.0274(11) Uani 1 1 d . . . . .
C65 C 0.6513(4) 0.5758(2) 0.42823(19) 0.0310(11) Uani 1 1 d . . . . .
H65 H 0.664404 0.602240 0.454876 0.037 Uiso 1 1 calc R U . . .
C66 C 0.7319(4) 0.54944(17) 0.39846(17) 0.0235(9) Uani 1 1 d . . . . .
C67 C 0.8577(4) 0.55664(19) 0.3995(2) 0.0257(11) Uani 1 1 d . . . . .
C68 C 0.9068(4) 0.5596(2) 0.3426(2) 0.0309(12) Uani 1 1 d . . . . .
H68A H 0.890910 0.525530 0.323449 0.037 Uiso 1 1 calc R U . . .
H68B H 0.870868 0.589363 0.322730 0.037 Uiso 1 1 calc R U . . .
C69 C 0.9157(4) 0.5096(2) 0.4287(2) 0.0385(13) Uani 1 1 d . . . . .
H69A H 0.886150 0.506865 0.465401 0.046 Uiso 1 1 calc R U . . .
H69B H 0.899353 0.475420 0.409998 0.046 Uiso 1 1 calc R U . . .
C70 C 0.8864(4) 0.6090(2) 0.4290(2) 0.0363(13) Uani 1 1 d . . . . .
H70A H 0.855764 0.607530 0.465626 0.044 Uiso 1 1 calc R U . . .
H70B H 0.851722 0.639925 0.410451 0.044 Uiso 1 1 calc R U . . .
C71 C 1.0147(5) 0.6168(3) 0.4314(3) 0.0467(16) Uani 1 1 d . . . . .
H71 H 1.032251 0.651025 0.450661 0.056 Uiso 1 1 calc R U . . .
C72 C 1.0580(5) 0.6206(2) 0.3738(3) 0.0452(15) Uani 1 1 d . . . . .
H72A H 1.020908 0.650885 0.355289 0.054 Uiso 1 1 calc R U . . .
H72B H 1.139772 0.627400 0.373975 0.054 Uiso 1 1 calc R U . . .
C73 C 1.0339(4) 0.5688(2) 0.3449(2) 0.0374(12) Uani 1 1 d . . . . .
H73 H 1.064549 0.570913 0.307881 0.045 Uiso 1 1 calc R U . . .
C74 C 1.0873(4) 0.5225(2) 0.3738(3) 0.0413(14) Uani 1 1 d . . . . .
H74A H 1.169632 0.527443 0.374539 0.050 Uiso 1 1 calc R U . . .
H74B H 1.071018 0.488492 0.354653 0.050 Uiso 1 1 calc R U . . .
C75 C 1.0428(5) 0.5189(3) 0.4303(3) 0.0445(15) Uani 1 1 d . . . . .
H75 H 1.079497 0.488071 0.449046 0.053 Uiso 1 1 calc R U . . .
C76 C 1.0664(5) 0.5703(3) 0.4605(3) 0.0514(15) Uani 1 1 d . . . . .
H76A H 1.034587 0.567830 0.496831 0.062 Uiso 1 1 calc R U . . .
H76B H 1.148283 0.575731 0.463634 0.062 Uiso 1 1 calc R U . . .
B1 B 0.4831(4) 0.4830(2) 0.3452(2) 0.0217(11) Uani 1 1 d . . . . .
N1 N 0.4878(3) 0.42541(18) 0.36934(14) 0.0231(8) Uani 1 1 d . . . . .
N2 N 0.5882(3) 0.40606(15) 0.39025(15) 0.0226(9) Uani 1 1 d . . . . .
N3 N 0.5012(3) 0.48545(16) 0.28433(16) 0.0240(9) Uani 1 1 d . . . . .
N4 N 0.6018(3) 0.47170(16) 0.26151(16) 0.0244(9) Uani 1 1 d . . . . .
N5 N 0.5688(3) 0.51861(16) 0.37433(16) 0.0236(9) Uani 1 1 d . . . . .
N6 N 0.6828(3) 0.51375(16) 0.36582(16) 0.0246(9) Uani 1 1 d . . . . .
O1 O 0.6494(3) 0.34533(15) 0.28191(16) 0.0382(9) Uani 1 1 d . . . . .
Yb1 Yb 0.72964(2) 0.42518(2) 0.32294(2) 0.02313(6) Uani 1 1 d . . . . .
H1B1 H 0.409(6) 0.499(3) 0.358(3) 0.07(2) 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 1.442(7) . ?
C1 Yb1 2.562(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C8 1.403(7) . ?
C2 C3 1.421(8) . ?
C3 C4 1.368(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.396(9) . ?
C4 H4 0.9500 . ?
C5 C7 1.392(8) . ?
C5 C6 1.502(9) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.401(7) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 O1 1.45(3) . ?
C9 C10 1.49(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.47(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.55(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 O1 1.456(15) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C9' O1 1.43(6) . ?
C9' C10' 1.54(6) . ?
C9' H9'1 0.9900 . ?
C9' H9'2 0.9900 . ?
C10' C11' 1.57(3) . ?
C10' H10C 0.9900 . ?
C10' H10D 0.9900 . ?
C11' C12' 1.45(5) . ?
C11' H11C 0.9900 . ?
C11' H11D 0.9900 . ?
C12' O1 1.28(4) . ?
C12' H12C 0.9900 . ?
C12' H12D 0.9900 . ?
C21 C23 1.513(7) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.521(7) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.509(7) . ?
C23 H23 1.0000 . ?
C24 N1 1.361(6) . ?
C24 C25 1.370(7) . ?
C25 C26 1.409(7) . ?
C25 H25 0.9500 . ?
C26 N2 1.334(6) . ?
C26 C27 1.506(6) . ?
C27 C28 1.529(7) . ?
C27 C30 1.541(7) . ?
C27 C29 1.564(7) . ?
C28 C33 1.542(7) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C35 1.548(7) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.540(7) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.518(8) . ?
C31 C36 1.530(8) . ?
C31 H31 1.0000 . ?
C32 C33 1.520(8) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.536(8) . ?
C33 H33 1.0000 . ?
C34 C35 1.511(8) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.546(7) . ?
C35 H35 1.0000 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C41 C43 1.526(7) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.519(8) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.507(7) . ?
C43 H43 1.0000 . ?
C44 N3 1.361(6) . ?
C44 C45 1.376(7) . ?
C45 C46 1.403(7) . ?
C45 H45 0.9500 . ?
C46 N4 1.330(6) . ?
C46 C47 1.508(7) . ?
C47 C50 1.526(6) . ?
C47 C48 1.546(8) . ?
C47 C49 1.548(7) . ?
C48 C55 1.558(8) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C53 1.545(8) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.530(7) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C56 1.503(9) . ?
C51 C52 1.532(8) . ?
C51 H51 1.0000 . ?
C52 C53 1.500(8) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.522(8) . ?
C53 H53 1.0000 . ?
C54 C55 1.507(8) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.524(9) . ?
C55 H55 1.0000 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C61 C63 1.516(9) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 C63 1.524(9) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C64 1.507(7) . ?
C63 H63 1.0000 . ?
C64 C65 1.361(7) . ?
C64 N5 1.366(6) . ?
C65 C66 1.384(7) . ?
C65 H65 0.9500 . ?
C66 N6 1.342(6) . ?
C66 C67 1.512(7) . ?
C67 C70 1.536(7) . ?
C67 C69 1.542(7) . ?
C67 C68 1.547(7) . ?
C68 C73 1.535(7) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 C75 1.535(8) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 C71 1.544(8) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C76 1.500(9) . ?
C71 C72 1.539(9) . ?
C71 H71 1.0000 . ?
C72 C73 1.504(8) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.502(8) . ?
C73 H73 1.0000 . ?
C74 C75 1.520(9) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 C76 1.509(9) . ?
C75 H75 1.0000 . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
B1 N5 1.537(7) . ?
B1 N3 1.545(7) . ?
B1 N1 1.555(7) . ?
B1 H1B1 1.03(7) . ?
N1 N2 1.394(5) . ?
N1 Yb1 3.113(3) . ?
N2 Yb1 2.435(4) . ?
N3 N4 1.373(5) . ?
N4 Yb1 2.458(4) . ?
N5 N6 1.383(5) . ?
N6 Yb1 2.512(4) . ?
O1 Yb1 2.431(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 Yb1 114.6(3) . . ?
C2 C1 H1A 108.6 . . ?
Yb1 C1 H1A 108.6 . . ?
C2 C1 H1B 108.6 . . ?
Yb1 C1 H1B 108.6 . . ?
H1A C1 H1B 107.6 . . ?
C8 C2 C3 113.9(5) . . ?
C8 C2 C1 122.3(5) . . ?
C3 C2 C1 123.8(5) . . ?
C4 C3 C2 122.1(6) . . ?
C4 C3 H3 118.9 . . ?
C2 C3 H3 118.9 . . ?
C3 C4 C5 124.1(6) . . ?
C3 C4 H4 117.9 . . ?
C5 C4 H4 117.9 . . ?
C7 C5 C4 114.5(6) . . ?
C7 C5 C6 122.3(6) . . ?
C4 C5 C6 123.2(6) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 C8 122.2(5) . . ?
C5 C7 H7 118.9 . . ?
C8 C7 H7 118.9 . . ?
C7 C8 C2 123.0(5) . . ?
C7 C8 H8 118.5 . . ?
C2 C8 H8 118.5 . . ?
O1 C9 C10 103.6(16) . . ?
O1 C9 H9A 111.0 . . ?
C10 C9 H9A 111.0 . . ?
O1 C9 H9B 111.0 . . ?
C10 C9 H9B 111.0 . . ?
H9A C9 H9B 109.0 . . ?
C11 C10 C9 104.5(16) . . ?
C11 C10 H10A 110.8 . . ?
C9 C10 H10A 110.8 . . ?
C11 C10 H10B 110.8 . . ?
C9 C10 H10B 110.8 . . ?
H10A C10 H10B 108.9 . . ?
C10 C11 C12 104.4(12) . . ?
C10 C11 H11A 110.9 . . ?
C12 C11 H11A 110.9 . . ?
C10 C11 H11B 110.9 . . ?
C12 C11 H11B 110.9 . . ?
H11A C11 H11B 108.9 . . ?
O1 C12 C11 105.2(12) . . ?
O1 C12 H12A 110.7 . . ?
C11 C12 H12A 110.7 . . ?
O1 C12 H12B 110.7 . . ?
C11 C12 H12B 110.7 . . ?
H12A C12 H12B 108.8 . . ?
O1 C9' C10' 105(4) . . ?
O1 C9' H9'1 110.8 . . ?
C10' C9' H9'1 110.8 . . ?
O1 C9' H9'2 110.8 . . ?
C10' C9' H9'2 110.8 . . ?
H9'1 C9' H9'2 108.9 . . ?
C9' C10' C11' 103(3) . . ?
C9' C10' H10C 111.1 . . ?
C11' C10' H10C 111.1 . . ?
C9' C10' H10D 111.1 . . ?
C11' C10' H10D 111.1 . . ?
H10C C10' H10D 109.1 . . ?
C12' C11' C10' 99(3) . . ?
C12' C11' H11C 111.9 . . ?
C10' C11' H11C 111.9 . . ?
C12' C11' H11D 111.9 . . ?
C10' C11' H11D 111.9 . . ?
H11C C11' H11D 109.6 . . ?
O1 C12' C11' 113(4) . . ?
O1 C12' H12C 109.0 . . ?
C11' C12' H12C 109.0 . . ?
O1 C12' H12D 109.0 . . ?
C11' C12' H12D 109.0 . . ?
H12C C12' H12D 107.8 . . ?
C23 C21 H21A 109.5 . . ?
C23 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C23 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C21 111.6(4) . . ?
C24 C23 C22 110.6(4) . . ?
C21 C23 C22 111.8(4) . . ?
C24 C23 H23 107.5 . . ?
C21 C23 H23 107.5 . . ?
C22 C23 H23 107.5 . . ?
N1 C24 C25 108.1(4) . . ?
N1 C24 C23 122.6(4) . . ?
C25 C24 C23 129.3(4) . . ?
C24 C25 C26 106.1(4) . . ?
C24 C25 H25 127.0 . . ?
C26 C25 H25 127.0 . . ?
N2 C26 C25 110.1(4) . . ?
N2 C26 C27 120.9(4) . . ?
C25 C26 C27 128.4(4) . . ?
C26 C27 C28 112.0(4) . . ?
C26 C27 C30 107.7(4) . . ?
C28 C27 C30 108.7(4) . . ?
C26 C27 C29 110.8(4) . . ?
C28 C27 C29 109.6(4) . . ?
C30 C27 C29 107.9(4) . . ?
C27 C28 C33 109.9(4) . . ?
C27 C28 H28A 109.7 . . ?
C33 C28 H28A 109.7 . . ?
C27 C28 H28B 109.7 . . ?
C33 C28 H28B 109.7 . . ?
H28A C28 H28B 108.2 . . ?
C35 C29 C27 109.1(4) . . ?
C35 C29 H29A 109.9 . . ?
C27 C29 H29A 109.9 . . ?
C35 C29 H29B 109.9 . . ?
C27 C29 H29B 109.9 . . ?
H29A C29 H29B 108.3 . . ?
C31 C30 C27 110.5(4) . . ?
C31 C30 H30A 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 108.1 . . ?
C32 C31 C36 110.0(5) . . ?
C32 C31 C30 109.8(4) . . ?
C36 C31 C30 109.2(5) . . ?
C32 C31 H31 109.3 . . ?
C36 C31 H31 109.3 . . ?
C30 C31 H31 109.3 . . ?
C31 C32 C33 109.9(5) . . ?
C31 C32 H32A 109.7 . . ?
C33 C32 H32A 109.7 . . ?
C31 C32 H32B 109.7 . . ?
C33 C32 H32B 109.7 . . ?
H32A C32 H32B 108.2 . . ?
C32 C33 C34 109.1(5) . . ?
C32 C33 C28 109.7(4) . . ?
C34 C33 C28 109.5(4) . . ?
C32 C33 H33 109.5 . . ?
C34 C33 H33 109.5 . . ?
C28 C33 H33 109.5 . . ?
C35 C34 C33 110.0(4) . . ?
C35 C34 H34A 109.7 . . ?
C33 C34 H34A 109.7 . . ?
C35 C34 H34B 109.7 . . ?
C33 C34 H34B 109.7 . . ?
H34A C34 H34B 108.2 . . ?
C34 C35 C36 110.4(5) . . ?
C34 C35 C29 109.3(4) . . ?
C36 C35 C29 109.6(4) . . ?
C34 C35 H35 109.2 . . ?
C36 C35 H35 109.2 . . ?
C29 C35 H35 109.2 . . ?
C31 C36 C35 108.4(4) . . ?
C31 C36 H36A 110.0 . . ?
C35 C36 H36A 110.0 . . ?
C31 C36 H36B 110.0 . . ?
C35 C36 H36B 110.0 . . ?
H36A C36 H36B 108.4 . . ?
C43 C41 H41A 109.5 . . ?
C43 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C43 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 H42A 109.5 . . ?
C43 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C43 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 C42 110.4(4) . . ?
C44 C43 C41 112.2(4) . . ?
C42 C43 C41 110.2(5) . . ?
C44 C43 H43 108.0 . . ?
C42 C43 H43 108.0 . . ?
C41 C43 H43 108.0 . . ?
N3 C44 C45 107.5(4) . . ?
N3 C44 C43 124.0(4) . . ?
C45 C44 C43 128.3(5) . . ?
C44 C45 C46 106.2(4) . . ?
C44 C45 H45 126.9 . . ?
C46 C45 H45 126.9 . . ?
N4 C46 C45 109.5(4) . . ?
N4 C46 C47 122.1(4) . . ?
C45 C46 C47 128.4(4) . . ?
C46 C47 C50 112.4(4) . . ?
C46 C47 C48 111.1(4) . . ?
C50 C47 C48 108.9(4) . . ?
C46 C47 C49 108.9(4) . . ?
C50 C47 C49 107.3(4) . . ?
C48 C47 C49 108.0(4) . . ?
C47 C48 C55 110.3(5) . . ?
C47 C48 H48A 109.6 . . ?
C55 C48 H48A 109.6 . . ?
C47 C48 H48B 109.6 . . ?
C55 C48 H48B 109.6 . . ?
H48A C48 H48B 108.1 . . ?
C53 C49 C47 110.3(4) . . ?
C53 C49 H49A 109.6 . . ?
C47 C49 H49A 109.6 . . ?
C53 C49 H49B 109.6 . . ?
C47 C49 H49B 109.6 . . ?
H49A C49 H49B 108.1 . . ?
C47 C50 C51 111.7(4) . . ?
C47 C50 H50A 109.3 . . ?
C51 C50 H50A 109.3 . . ?
C47 C50 H50B 109.3 . . ?
C51 C50 H50B 109.3 . . ?
H50A C50 H50B 107.9 . . ?
C56 C51 C50 108.7(5) . . ?
C56 C51 C52 110.1(5) . . ?
C50 C51 C52 107.9(5) . . ?
C56 C51 H51 110.0 . . ?
C50 C51 H51 110.0 . . ?
C52 C51 H51 110.0 . . ?
C53 C52 C51 110.5(5) . . ?
C53 C52 H52A 109.6 . . ?
C51 C52 H52A 109.6 . . ?
C53 C52 H52B 109.6 . . ?
C51 C52 H52B 109.6 . . ?
H52A C52 H52B 108.1 . . ?
C52 C53 C54 110.6(5) . . ?
C52 C53 C49 108.7(5) . . ?
C54 C53 C49 108.6(5) . . ?
C52 C53 H53 109.6 . . ?
C54 C53 H53 109.6 . . ?
C49 C53 H53 109.6 . . ?
C55 C54 C53 110.6(5) . . ?
C55 C54 H54A 109.5 . . ?
C53 C54 H54A 109.5 . . ?
C55 C54 H54B 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 108.1 . . ?
C54 C55 C56 111.0(6) . . ?
C54 C55 C48 108.0(5) . . ?
C56 C55 C48 107.9(5) . . ?
C54 C55 H55 110.0 . . ?
C56 C55 H55 110.0 . . ?
C48 C55 H55 110.0 . . ?
C51 C56 C55 110.9(5) . . ?
C51 C56 H56A 109.5 . . ?
C55 C56 H56A 109.5 . . ?
C51 C56 H56B 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 108.0 . . ?
C63 C61 H61A 109.5 . . ?
C63 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C63 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C63 C62 H62A 109.5 . . ?
C63 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C63 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C64 C63 C61 110.6(5) . . ?
C64 C63 C62 110.6(5) . . ?
C61 C63 C62 110.9(6) . . ?
C64 C63 H63 108.2 . . ?
C61 C63 H63 108.2 . . ?
C62 C63 H63 108.2 . . ?
C65 C64 N5 107.3(4) . . ?
C65 C64 C63 129.7(5) . . ?
N5 C64 C63 122.8(4) . . ?
C64 C65 C66 107.3(5) . . ?
C64 C65 H65 126.4 . . ?
C66 C65 H65 126.4 . . ?
N6 C66 C65 109.8(4) . . ?
N6 C66 C67 121.5(4) . . ?
C65 C66 C67 128.7(4) . . ?
C66 C67 C70 109.3(4) . . ?
C66 C67 C69 111.3(4) . . ?
C70 C67 C69 108.1(4) . . ?
C66 C67 C68 111.5(4) . . ?
C70 C67 C68 108.8(4) . . ?
C69 C67 C68 107.7(4) . . ?
C73 C68 C67 110.3(4) . . ?
C73 C68 H68A 109.6 . . ?
C67 C68 H68A 109.6 . . ?
C73 C68 H68B 109.6 . . ?
C67 C68 H68B 109.6 . . ?
H68A C68 H68B 108.1 . . ?
C75 C69 C67 110.0(5) . . ?
C75 C69 H69A 109.7 . . ?
C67 C69 H69A 109.7 . . ?
C75 C69 H69B 109.7 . . ?
C67 C69 H69B 109.7 . . ?
H69A C69 H69B 108.2 . . ?
C67 C70 C71 110.3(5) . . ?
C67 C70 H70A 109.6 . . ?
C71 C70 H70A 109.6 . . ?
C67 C70 H70B 109.6 . . ?
C71 C70 H70B 109.6 . . ?
H70A C70 H70B 108.1 . . ?
C76 C71 C72 111.5(5) . . ?
C76 C71 C70 109.2(5) . . ?
C72 C71 C70 107.7(5) . . ?
C76 C71 H71 109.4 . . ?
C72 C71 H71 109.4 . . ?
C70 C71 H71 109.4 . . ?
C73 C72 C71 109.8(5) . . ?
C73 C72 H72A 109.7 . . ?
C71 C72 H72A 109.7 . . ?
C73 C72 H72B 109.7 . . ?
C71 C72 H72B 109.7 . . ?
H72A C72 H72B 108.2 . . ?
C74 C73 C72 109.9(5) . . ?
C74 C73 C68 108.9(4) . . ?
C72 C73 C68 109.6(4) . . ?
C74 C73 H73 109.5 . . ?
C72 C73 H73 109.5 . . ?
C68 C73 H73 109.5 . . ?
C73 C74 C75 110.3(5) . . ?
C73 C74 H74A 109.6 . . ?
C75 C74 H74A 109.6 . . ?
C73 C74 H74B 109.6 . . ?
C75 C74 H74B 109.6 . . ?
H74A C74 H74B 108.1 . . ?
C76 C75 C74 110.8(5) . . ?
C76 C75 C69 109.0(5) . . ?
C74 C75 C69 109.2(5) . . ?
C76 C75 H75 109.3 . . ?
C74 C75 H75 109.3 . . ?
C69 C75 H75 109.3 . . ?
C71 C76 C75 109.2(5) . . ?
C71 C76 H76A 109.8 . . ?
C75 C76 H76A 109.8 . . ?
C71 C76 H76B 109.8 . . ?
C75 C76 H76B 109.8 . . ?
H76A C76 H76B 108.3 . . ?
N5 B1 N3 110.8(4) . . ?
N5 B1 N1 108.6(4) . . ?
N3 B1 N1 114.6(4) . . ?
N5 B1 H1B1 101(4) . . ?
N3 B1 H1B1 115(4) . . ?
N1 B1 H1B1 106(4) . . ?
C24 N1 N2 109.3(4) . . ?
C24 N1 B1 128.3(4) . . ?
N2 N1 B1 119.7(4) . . ?
C24 N1 Yb1 145.8(3) . . ?
N2 N1 Yb1 48.94(19) . . ?
B1 N1 Yb1 83.6(2) . . ?
C26 N2 N1 106.4(4) . . ?
C26 N2 Yb1 136.2(3) . . ?
N1 N2 Yb1 105.5(3) . . ?
C44 N3 N4 109.5(4) . . ?
C44 N3 B1 128.4(4) . . ?
N4 N3 B1 121.7(4) . . ?
C46 N4 N3 107.3(4) . . ?
C46 N4 Yb1 138.9(3) . . ?
N3 N4 Yb1 113.4(3) . . ?
C64 N5 N6 109.5(4) . . ?
C64 N5 B1 128.4(4) . . ?
N6 N5 B1 122.1(4) . . ?
C66 N6 N5 106.1(4) . . ?
C66 N6 Yb1 138.0(3) . . ?
N5 N6 Yb1 111.2(3) . . ?
C12' O1 C9' 107(3) . . ?
C9 O1 C12 103.1(12) . . ?
C12' O1 Yb1 128(2) . . ?
C9' O1 Yb1 126(2) . . ?
C9 O1 Yb1 127.2(9) . . ?
C12 O1 Yb1 125.2(7) . . ?
O1 Yb1 N2 82.09(13) . . ?
O1 Yb1 N4 82.69(13) . . ?
N2 Yb1 N4 95.59(13) . . ?
O1 Yb1 N6 143.93(13) . . ?
N2 Yb1 N6 73.68(13) . . ?
N4 Yb1 N6 73.72(13) . . ?
O1 Yb1 C1 96.70(15) . . ?
N2 Yb1 C1 131.73(15) . . ?
N4 Yb1 C1 132.34(15) . . ?
N6 Yb1 C1 119.37(15) . . ?
O1 Yb1 N1 78.18(12) . . ?
N2 Yb1 N1 25.57(11) . . ?
N4 Yb1 N1 70.04(11) . . ?
N6 Yb1 N1 68.38(12) . . ?
C1 Yb1 N1 156.73(14) . . ?

_refine_diff_density_max         0.549
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.060


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Benzene'
_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_7
_database_code_depnum_ccdc_archive 'CCDC 2080816'
loop_
_audit_author_name
_audit_author_address
'Jianhua Cheng'
;CIAC, CAS
China
;
_audit_update_record             
;
2021-05-24 deposited with the CCDC.	2021-09-01 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(COT)Yb(TpAd,iPr)]'
_chemical_melting_point          ?
_chemical_formula_moiety         'C104 H148 B2 N12 Yb2 [+ 3 x Toluene]'
_chemical_formula_sum            'C104 H148 B2 N12 Yb2'
_chemical_formula_weight         1934.04

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'
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                   14.2540(10)
_cell_length_b                   15.4656(11)
_cell_length_c                   27.2256(17)
_cell_angle_alpha                99.787(2)
_cell_angle_beta                 103.653(2)
_cell_angle_gamma                100.350(2)
_cell_volume                     5593.9(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9946
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      31.14

_exptl_crystal_description       Block
_exptl_crystal_colour            Light-brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.148
_exptl_crystal_F_000             2012
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    1.707
_shelx_estimated_absorpt_T_min   0.737
_shelx_estimated_absorpt_T_max   0.821
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.751
_exptl_absorpt_correction_T_max  0.815
_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            167363
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.914
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             19650
_reflns_number_gt                17475
_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    'SIR-97 (Altomare et al., 1999)'
_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)+(0.0183P)²+3.5569P] 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         19650
_refine_ls_number_parameters     1121
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0243
_refine_ls_R_factor_gt           0.0191
_refine_ls_wR_factor_ref         0.0460
_refine_ls_wR_factor_gt          0.0434
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.004
_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 0.41015(17) 0.64779(15) 0.26704(8) 0.0248(5) Uani 1 1 d . . . . .
C2 C 0.33859(17) 0.67612(14) 0.23209(8) 0.0244(5) Uani 1 1 d . . . . .
C3 C 0.23614(16) 0.64562(14) 0.20832(8) 0.0227(5) Uani 1 1 d . . . . .
C4 C 0.16104(16) 0.57550(14) 0.21153(8) 0.0223(5) Uani 1 1 d . . . . .
C5 C 0.15797(16) 0.50734(14) 0.23980(8) 0.0212(4) Uani 1 1 d . . . . .
C6 C 0.22862(16) 0.48047(14) 0.27588(8) 0.0211(4) Uani 1 1 d . . . . .
C7 C 0.33214(16) 0.50943(14) 0.29809(8) 0.0225(5) Uani 1 1 d . . . . .
C8 C 0.40713(16) 0.57812(15) 0.29389(8) 0.0236(5) Uani 1 1 d . . . . .
C11 C 0.4480(2) 0.90612(16) 0.30793(9) 0.0384(6) Uani 1 1 d . . . . .
H11A H 0.442869 0.963184 0.297631 0.058 Uiso 1 1 calc R U . . .
H11B H 0.502585 0.884890 0.297425 0.058 Uiso 1 1 calc R U . . .
H11C H 0.385729 0.861086 0.291018 0.058 Uiso 1 1 calc R U . . .
C12 C 0.56139(19) 0.99383(15) 0.39360(10) 0.0387(6) Uani 1 1 d . . . . .
H12A H 0.554719 1.049359 0.381725 0.058 Uiso 1 1 calc R U . . .
H12B H 0.571041 1.004992 0.431175 0.058 Uiso 1 1 calc R U . . .
H12C H 0.618660 0.974378 0.385277 0.058 Uiso 1 1 calc R U . . .
C13 C 0.46781(15) 0.92042(13) 0.36659(8) 0.0213(4) Uani 1 1 d . . . . .
H13 H 0.410670 0.940745 0.376410 0.026 Uiso 1 1 calc R U . . .
C14 C 0.47627(15) 0.83401(13) 0.38425(7) 0.0186(4) Uani 1 1 d . . . . .
C15 C 0.55762(15) 0.79827(14) 0.39519(8) 0.0210(4) Uani 1 1 d . . . . .
H15 H 0.621939 0.822231 0.392474 0.025 Uiso 1 1 calc R U . . .
C16 C 0.52669(14) 0.71839(13) 0.41135(7) 0.0179(4) Uani 1 1 d . . . . .
C17 C 0.59037(15) 0.65686(13) 0.43146(7) 0.0196(4) Uani 1 1 d . . . . .
C18 C 0.52729(16) 0.56576(14) 0.43240(8) 0.0251(5) Uani 1 1 d . . . . .
H18A H 0.482209 0.575738 0.454365 0.030 Uiso 1 1 calc R U . . .
H18B H 0.486275 0.535185 0.396850 0.030 Uiso 1 1 calc R U . . .
C19 C 0.66237(16) 0.64125(16) 0.39852(8) 0.0270(5) Uani 1 1 d . . . . .
H19A H 0.624180 0.612897 0.362176 0.032 Uiso 1 1 calc R U . . .
H19B H 0.704459 0.699875 0.398921 0.032 Uiso 1 1 calc R U . . .
C20 C 0.65352(15) 0.70221(14) 0.48735(8) 0.0236(5) Uani 1 1 d . . . . .
H20A H 0.694896 0.761116 0.487636 0.028 Uiso 1 1 calc R U . . .
H20B H 0.609315 0.713269 0.509682 0.028 Uiso 1 1 calc R U . . .
C21 C 0.72077(16) 0.64221(15) 0.50907(8) 0.0277(5) Uani 1 1 d . . . . .
H21 H 0.760913 0.672534 0.545299 0.033 Uiso 1 1 calc R U . . .
C22 C 0.65645(17) 0.55203(16) 0.50903(9) 0.0319(5) Uani 1 1 d . . . . .
H22A H 0.612324 0.561830 0.531574 0.038 Uiso 1 1 calc R U . . .
H22B H 0.699115 0.512888 0.522889 0.038 Uiso 1 1 calc R U . . .
C23 C 0.59426(17) 0.50620(15) 0.45379(9) 0.0307(5) Uani 1 1 d . . . . .
H23 H 0.552342 0.447059 0.453953 0.037 Uiso 1 1 calc R U . . .
C24 C 0.66342(18) 0.49004(16) 0.41965(10) 0.0375(6) Uani 1 1 d . . . . .
H24A H 0.623798 0.459646 0.383817 0.045 Uiso 1 1 calc R U . . .
H24B H 0.705964 0.450506 0.433094 0.045 Uiso 1 1 calc R U . . .
C25 C 0.72815(17) 0.58038(16) 0.41959(9) 0.0320(5) Uani 1 1 d . . . . .
H25 H 0.773206 0.569808 0.397182 0.038 Uiso 1 1 calc R U . . .
C26 C 0.79018(16) 0.62649(17) 0.47486(9) 0.0328(5) Uani 1 1 d . . . . .
H26A H 0.832437 0.684822 0.474952 0.039 Uiso 1 1 calc R U . . .
H26B H 0.833896 0.588086 0.488644 0.039 Uiso 1 1 calc R U . . .
C31 C 0.18300(19) 1.04675(18) 0.46199(10) 0.0459(7) Uani 1 1 d . . . . .
H31A H 0.208035 1.085515 0.496925 0.069 Uiso 1 1 calc R U . . .
H31B H 0.174348 1.084220 0.436364 0.069 Uiso 1 1 calc R U . . .
H31C H 0.119090 1.006842 0.458773 0.069 Uiso 1 1 calc R U . . .
C32 C 0.35893(17) 1.05162(15) 0.46215(8) 0.0315(5) Uani 1 1 d . . . . .
H32A H 0.379099 1.089595 0.497268 0.047 Uiso 1 1 calc R U . . .
H32B H 0.407240 1.014883 0.458515 0.047 Uiso 1 1 calc R U . . .
H32C H 0.356017 1.089914 0.436859 0.047 Uiso 1 1 calc R U . . .
C33 C 0.25701(16) 0.99018(14) 0.45251(8) 0.0238(5) Uani 1 1 d . . . . .
H33 H 0.262455 0.950978 0.478246 0.029 Uiso 1 1 calc R U . . .
C34 C 0.22087(15) 0.92938(13) 0.39890(8) 0.0192(4) Uani 1 1 d . . . . .
C35 C 0.15023(16) 0.93570(14) 0.35607(8) 0.0233(5) Uani 1 1 d . . . . .
H35 H 0.113947 0.981408 0.353721 0.028 Uiso 1 1 calc R U . . .
C36 C 0.14263(15) 0.86150(13) 0.31682(7) 0.0192(4) Uani 1 1 d . . . . .
C37 C 0.07284(15) 0.83628(13) 0.26266(8) 0.0208(4) Uani 1 1 d . . . . .
C38 C 0.12889(16) 0.85328(15) 0.22193(8) 0.0256(5) Uani 1 1 d . . . . .
H38A H 0.163516 0.917628 0.230018 0.031 Uiso 1 1 calc R U . . .
H38B H 0.179379 0.816716 0.223140 0.031 Uiso 1 1 calc R U . . .
C39 C -0.00545(16) 0.89367(15) 0.25949(8) 0.0265(5) Uani 1 1 d . . . . .
H39A H -0.042394 0.883799 0.285374 0.032 Uiso 1 1 calc R U . . .
H39B H 0.027971 0.958350 0.267669 0.032 Uiso 1 1 calc R U . . .
C40 C 0.01886(16) 0.73618(14) 0.24873(8) 0.0247(5) Uani 1 1 d . . . . .
H40A H 0.068162 0.698350 0.250175 0.030 Uiso 1 1 calc R U . . .
H40B H -0.017910 0.724117 0.274403 0.030 Uiso 1 1 calc R U . . .
C41 C -0.05379(17) 0.71095(16) 0.19422(9) 0.0314(5) Uani 1 1 d . . . . .
H41 H -0.088054 0.645745 0.185924 0.038 Uiso 1 1 calc R U . . .
C42 C 0.00245(17) 0.72887(16) 0.15429(8) 0.0324(5) Uani 1 1 d . . . . .
H42A H -0.044625 0.713498 0.119257 0.039 Uiso 1 1 calc R U . . .
H42B H 0.051053 0.690486 0.154290 0.039 Uiso 1 1 calc R U . . .
C43 C 0.05653(18) 0.82837(16) 0.16741(8) 0.0321(5) Uani 1 1 d . . . . .
H43 H 0.093849 0.839701 0.141433 0.038 Uiso 1 1 calc R U . . .
C44 C -0.02088(19) 0.88605(17) 0.16558(9) 0.0395(6) Uani 1 1 d . . . . .
H44A H 0.012544 0.950698 0.173515 0.047 Uiso 1 1 calc R U . . .
H44B H -0.067444 0.870779 0.130409 0.047 Uiso 1 1 calc R U . . .
C45 C -0.07789(18) 0.86835(17) 0.20519(9) 0.0355(6) Uani 1 1 d . . . . .
H45 H -0.128204 0.906007 0.203948 0.043 Uiso 1 1 calc R U . . .
C46 C -0.13053(17) 0.76891(17) 0.19287(9) 0.0376(6) Uani 1 1 d . . . . .
H46A H -0.178667 0.752650 0.158111 0.045 Uiso 1 1 calc R U . . .
H46B H -0.167368 0.757762 0.218640 0.045 Uiso 1 1 calc R U . . .
C51 C 0.2606(2) 0.77162(19) 0.57335(9) 0.0532(8) Uani 1 1 d . . . . .
H51A H 0.303366 0.812331 0.605591 0.080 Uiso 1 1 calc R U . . .
H51B H 0.196310 0.787987 0.564639 0.080 Uiso 1 1 calc R U . . .
H51C H 0.250623 0.709425 0.577898 0.080 Uiso 1 1 calc R U . . .
C52 C 0.41179(19) 0.75778(17) 0.54319(9) 0.0414(6) Uani 1 1 d . . . . .
H52A H 0.452987 0.797755 0.576032 0.062 Uiso 1 1 calc R U . . .
H52B H 0.404624 0.694946 0.546431 0.062 Uiso 1 1 calc R U . . .
H52C H 0.443349 0.766757 0.515553 0.062 Uiso 1 1 calc R U . . .
C53 C 0.30911(16) 0.77952(14) 0.52994(7) 0.0244(5) Uani 1 1 d . . . . .
H53 H 0.317648 0.843069 0.525483 0.029 Uiso 1 1 calc R U . . .
C54 C 0.24586(15) 0.71798(13) 0.47942(7) 0.0198(4) Uani 1 1 d . . . . .
C55 C 0.17300(15) 0.64111(14) 0.47051(7) 0.0215(4) Uani 1 1 d . . . . .
H55 H 0.148018 0.616293 0.495752 0.026 Uiso 1 1 calc R U . . .
C56 C 0.14294(14) 0.60670(13) 0.41687(7) 0.0181(4) Uani 1 1 d . . . . .
C57 C 0.06459(14) 0.52274(13) 0.38752(7) 0.0185(4) Uani 1 1 d . . . . .
C58 C -0.01733(16) 0.50749(15) 0.41511(8) 0.0275(5) Uani 1 1 d . . . . .
H58A H -0.048427 0.559842 0.417045 0.033 Uiso 1 1 calc R U . . .
H58B H 0.011985 0.502170 0.450942 0.033 Uiso 1 1 calc R U . . .
C59 C 0.11082(15) 0.44007(14) 0.38533(8) 0.0230(5) Uani 1 1 d . . . . .
H59A H 0.163827 0.448176 0.367550 0.028 Uiso 1 1 calc R U . . .
H59B H 0.141201 0.434749 0.421026 0.028 Uiso 1 1 calc R U . . .
C60 C 0.01678(15) 0.52897(14) 0.33160(8) 0.0228(5) Uani 1 1 d . . . . .
H60A H -0.014738 0.581064 0.332300 0.027 Uiso 1 1 calc R U . . .
H60B H 0.068609 0.538597 0.313186 0.027 Uiso 1 1 calc R U . . .
C61 C -0.06143(16) 0.44219(15) 0.30263(8) 0.0285(5) Uani 1 1 d . . . . .
H61 H -0.091393 0.447196 0.266412 0.034 Uiso 1 1 calc R U . . .
C62 C -0.14250(16) 0.42936(17) 0.33059(9) 0.0367(6) Uani 1 1 d . . . . .
H62A H -0.174063 0.481423 0.331472 0.044 Uiso 1 1 calc R U . . .
H62B H -0.194161 0.374181 0.311808 0.044 Uiso 1 1 calc R U . . .
C63 C -0.09665(17) 0.42129(16) 0.38577(9) 0.0341(6) Uani 1 1 d . . . . .
H63 H -0.149619 0.412794 0.404079 0.041 Uiso 1 1 calc R U . . .
C64 C -0.04879(18) 0.34045(16) 0.38435(9) 0.0354(6) Uani 1 1 d . . . . .
H64A H -0.099617 0.284503 0.365999 0.042 Uiso 1 1 calc R U . . .
H64B H -0.019686 0.334782 0.420131 0.042 Uiso 1 1 calc R U . . .
C65 C 0.03226(16) 0.35342(14) 0.35635(8) 0.0273(5) Uani 1 1 d . . . . .
H65 H 0.063855 0.300644 0.355346 0.033 Uiso 1 1 calc R U . . .
C66 C -0.01414(16) 0.36119(15) 0.30108(8) 0.0281(5) Uani 1 1 d . . . . .
H66A H 0.037492 0.368443 0.282383 0.034 Uiso 1 1 calc R U . . .
H66B H -0.065116 0.305537 0.282332 0.034 Uiso 1 1 calc R U . . .
C71 C 0.61267(18) 0.49020(18) 0.25504(9) 0.0388(6) Uani 1 1 d . . . . .
H71A H 0.654559 0.451737 0.269443 0.058 Uiso 1 1 calc R U . . .
H71B H 0.635922 0.551552 0.276599 0.058 Uiso 1 1 calc R U . . .
H71C H 0.543848 0.466222 0.254476 0.058 Uiso 1 1 calc R U . . .
C72 C 0.72597(17) 0.52261(19) 0.19908(10) 0.0400(6) Uani 1 1 d . . . . .
H72A H 0.765555 0.483580 0.214716 0.060 Uiso 1 1 calc R U . . .
H72B H 0.728663 0.518941 0.163168 0.060 Uiso 1 1 calc R U . . .
H72C H 0.752660 0.585018 0.218830 0.060 Uiso 1 1 calc R U . . .
C73 C 0.61843(15) 0.49190(15) 0.19991(8) 0.0246(5) Uani 1 1 d . . . . .
H73 H 0.592269 0.428977 0.178501 0.030 Uiso 1 1 calc R U . . .
C74 C 0.55522(14) 0.55019(14) 0.17623(7) 0.0194(4) Uani 1 1 d . . . . .
C75 C 0.57915(15) 0.63978(14) 0.17664(8) 0.0227(5) Uani 1 1 d . . . . .
H75 H 0.642033 0.680095 0.192323 0.027 Uiso 1 1 calc R U . . .
C76 C 0.49202(15) 0.66090(14) 0.14914(7) 0.0207(4) Uani 1 1 d . . . . .
C77 C 0.48165(16) 0.75030(14) 0.13611(8) 0.0238(5) Uani 1 1 d . . . . .
C78 C 0.53799(19) 0.76832(15) 0.09547(9) 0.0323(5) Uani 1 1 d . . . . .
H78A H 0.608640 0.767948 0.109335 0.039 Uiso 1 1 calc R U . . .
H78B H 0.509692 0.719851 0.063667 0.039 Uiso 1 1 calc R U . . .
C79 C 0.37266(17) 0.75211(14) 0.11338(8) 0.0275(5) Uani 1 1 d . . . . .
H79A H 0.343197 0.704060 0.081449 0.033 Uiso 1 1 calc R U . . .
H79B H 0.334821 0.740377 0.138654 0.033 Uiso 1 1 calc R U . . .
C80 C 0.52966(19) 0.82763(15) 0.18481(9) 0.0328(5) Uani 1 1 d . . . . .
H80A H 0.496252 0.817962 0.212101 0.039 Uiso 1 1 calc R U . . .
H80B H 0.600482 0.827581 0.198405 0.039 Uiso 1 1 calc R U . . .
C81 C 0.5209(2) 0.91883(16) 0.17156(10) 0.0455(7) Uani 1 1 d . . . . .
H81 H 0.550810 0.967899 0.203552 0.055 Uiso 1 1 calc R U . . .
C82 C 0.4116(2) 0.91848(17) 0.15004(10) 0.0483(7) Uani 1 1 d . . . . .
H82A H 0.405706 0.977713 0.142064 0.058 Uiso 1 1 calc R U . . .
H82B H 0.375772 0.908155 0.176301 0.058 Uiso 1 1 calc R U . . .
C83 C 0.3654(2) 0.84400(16) 0.10073(9) 0.0373(6) Uani 1 1 d . . . . .
H83 H 0.294171 0.844609 0.086536 0.045 Uiso 1 1 calc R U . . .
C84 C 0.4214(2) 0.86040(17) 0.06051(10) 0.0439(7) Uani 1 1 d . . . . .
H84A H 0.391547 0.812750 0.028426 0.053 Uiso 1 1 calc R U . . .
H84B H 0.416207 0.919281 0.051793 0.053 Uiso 1 1 calc R U . . .
C85 C 0.5302(2) 0.85980(17) 0.08211(10) 0.0433(7) Uani 1 1 d . . . . .
H85 H 0.566527 0.870224 0.055640 0.052 Uiso 1 1 calc R U . . .
C86 C 0.5765(2) 0.93433(17) 0.13130(11) 0.0539(8) Uani 1 1 d . . . . .
H86A H 0.647126 0.934159 0.145311 0.065 Uiso 1 1 calc R U . . .
H86B H 0.572976 0.993782 0.123028 0.065 Uiso 1 1 calc R U . . .
C91 C 0.59371(18) 0.29230(18) 0.09065(10) 0.0387(6) Uani 1 1 d . . . . .
H91A H 0.617907 0.274655 0.060457 0.058 Uiso 1 1 calc R U . . .
H91B H 0.599616 0.357617 0.098041 0.058 Uiso 1 1 calc R U . . .
H91C H 0.633292 0.275715 0.120733 0.058 Uiso 1 1 calc R U . . .
C92 C 0.4746(2) 0.14190(16) 0.06497(10) 0.0416(6) Uani 1 1 d . . . . .
H92A H 0.502433 0.126988 0.035821 0.062 Uiso 1 1 calc R U . . .
H92B H 0.510243 0.122051 0.094847 0.062 Uiso 1 1 calc R U . . .
H92C H 0.404207 0.111325 0.055064 0.062 Uiso 1 1 calc R U . . .
C93 C 0.48513(17) 0.24386(15) 0.07928(8) 0.0259(5) Uani 1 1 d . . . . .
H93 H 0.446079 0.262258 0.048765 0.031 Uiso 1 1 calc R U . . .
C94 C 0.44246(15) 0.26769(13) 0.12413(7) 0.0208(4) Uani 1 1 d . . . . .
C95 C 0.42173(16) 0.21606(14) 0.15833(8) 0.0252(5) Uani 1 1 d . . . . .
H95 H 0.432213 0.157222 0.158827 0.030 Uiso 1 1 calc R U . . .
C96 C 0.38221(15) 0.26721(13) 0.19220(7) 0.0196(4) Uani 1 1 d . . . . .
C97 C 0.34733(15) 0.23843(13) 0.23655(7) 0.0205(4) Uani 1 1 d . . . . .
C98 C 0.34204(17) 0.13702(14) 0.23319(8) 0.0253(5) Uani 1 1 d . . . . .
H98A H 0.295850 0.101887 0.199692 0.030 Uiso 1 1 calc R U . . .
H98B H 0.408457 0.124984 0.234711 0.030 Uiso 1 1 calc R U . . .
C99 C 0.41938(16) 0.29124(15) 0.28918(8) 0.0254(5) Uani 1 1 d . . . . .
H99A H 0.486557 0.280837 0.291091 0.031 Uiso 1 1 calc R U . . .
H99B H 0.423210 0.356577 0.292285 0.031 Uiso 1 1 calc R U . . .
C100 C 0.24302(16) 0.25440(14) 0.23455(8) 0.0239(5) Uani 1 1 d . . . . .
H10A H 0.244342 0.319140 0.236547 0.029 Uiso 1 1 calc R U . . .
H10B H 0.195849 0.219719 0.201223 0.029 Uiso 1 1 calc R U . . .
C101 C 0.20784(17) 0.22509(15) 0.27973(9) 0.0304(5) Uani 1 1 d . . . . .
H101 H 0.140454 0.236593 0.278091 0.036 Uiso 1 1 calc R U . . .
C102 C 0.20335(18) 0.12459(16) 0.27513(10) 0.0358(6) Uani 1 1 d . . . . .
H10C H 0.156134 0.089960 0.241798 0.043 Uiso 1 1 calc R U . . .
H10D H 0.179657 0.104460 0.303608 0.043 Uiso 1 1 calc R U . . .
C103 C 0.30641(18) 0.10703(15) 0.27787(9) 0.0311(5) Uani 1 1 d . . . . .
H103 H 0.303228 0.041171 0.274954 0.037 Uiso 1 1 calc R U . . .
C104 C 0.3793(2) 0.16002(16) 0.32940(9) 0.0372(6) Uani 1 1 d . . . . .
H10E H 0.445949 0.148392 0.331194 0.045 Uiso 1 1 calc R U . . .
H10F H 0.357499 0.140273 0.358465 0.045 Uiso 1 1 calc R U . . .
C105 C 0.38402(18) 0.26096(16) 0.33406(8) 0.0318(5) Uani 1 1 d . . . . .
H105 H 0.431332 0.295682 0.367891 0.038 Uiso 1 1 calc R U . . .
C106 C 0.28047(18) 0.27737(16) 0.33149(8) 0.0338(6) Uani 1 1 d . . . . .
H10G H 0.257758 0.257640 0.360325 0.041 Uiso 1 1 calc R U . . .
H10H H 0.282777 0.342582 0.335230 0.041 Uiso 1 1 calc R U . . .
C111 C 0.28318(18) 0.37766(18) -0.06645(8) 0.0355(6) Uani 1 1 d . . . . .
H11D H 0.327364 0.385689 -0.088791 0.053 Uiso 1 1 calc R U . . .
H11E H 0.258519 0.313164 -0.069190 0.053 Uiso 1 1 calc R U . . .
H11F H 0.227082 0.405079 -0.077398 0.053 Uiso 1 1 calc R U . . .
C112 C 0.38404(18) 0.52248(16) -0.00495(9) 0.0356(6) Uani 1 1 d . . . . .
H11G H 0.426738 0.528943 -0.028150 0.053 Uiso 1 1 calc R U . . .
H11H H 0.330328 0.553445 -0.014196 0.053 Uiso 1 1 calc R U . . .
H11I H 0.423279 0.549154 0.030949 0.053 Uiso 1 1 calc R U . . .
C113 C 0.34016(15) 0.42290(15) -0.01034(7) 0.0228(5) Uani 1 1 d . . . . .
H113 H 0.395922 0.392958 0.000372 0.027 Uiso 1 1 calc R U . . .
C114 C 0.27418(15) 0.41178(14) 0.02514(7) 0.0201(4) Uani 1 1 d . . . . .
C115 C 0.17244(15) 0.39576(15) 0.01406(8) 0.0243(5) Uani 1 1 d . . . . .
H115 H 0.126953 0.387777 -0.018972 0.029 Uiso 1 1 calc R U . . .
C116 C 0.14931(15) 0.39357(13) 0.06090(7) 0.0195(4) Uani 1 1 d . . . . .
C117 C 0.04756(15) 0.37286(14) 0.06933(7) 0.0209(4) Uani 1 1 d . . . . .
C118 C 0.05079(15) 0.34140(15) 0.12013(8) 0.0244(5) Uani 1 1 d . . . . .
H11J H 0.077937 0.286739 0.119265 0.029 Uiso 1 1 calc R U . . .
H11K H 0.095161 0.389085 0.149627 0.029 Uiso 1 1 calc R U . . .
C119 C -0.02142(16) 0.29674(17) 0.02419(8) 0.0321(5) Uani 1 1 d . . . . .
H11L H -0.025027 0.315684 -0.009030 0.039 Uiso 1 1 calc R U . . .
H11M H 0.005837 0.242116 0.022731 0.039 Uiso 1 1 calc R U . . .
C120 C 0.00330(17) 0.45670(16) 0.07091(9) 0.0306(5) Uani 1 1 d . . . . .
H12D H 0.046252 0.506012 0.099946 0.037 Uiso 1 1 calc R U . . .
H12E H 0.000342 0.477446 0.038236 0.037 Uiso 1 1 calc R U . . .
C121 C -0.10150(18) 0.43427(18) 0.07800(10) 0.0390(6) Uani 1 1 d . . . . .
H121 H -0.129661 0.489068 0.078823 0.047 Uiso 1 1 calc R U . . .
C122 C -0.16782(18) 0.3588(2) 0.03304(10) 0.0486(7) Uani 1 1 d . . . . .
H12F H -0.235622 0.344779 0.037277 0.058 Uiso 1 1 calc R U . . .
H12G H -0.171857 0.378283 -0.000042 0.058 Uiso 1 1 calc R U . . .
C123 C -0.12553(17) 0.27508(19) 0.03175(9) 0.0411(6) Uani 1 1 d . . . . .
H123 H -0.169378 0.225730 0.002302 0.049 Uiso 1 1 calc R U . . .
C124 C -0.12023(18) 0.24448(17) 0.08280(10) 0.0384(6) Uani 1 1 d . . . . .
H12H H -0.187579 0.229479 0.087509 0.046 Uiso 1 1 calc R U . . .
H12I H -0.093050 0.189840 0.082009 0.046 Uiso 1 1 calc R U . . .
C125 C -0.05345(16) 0.32046(16) 0.12787(9) 0.0306(5) Uani 1 1 d . . . . .
H125 H -0.049814 0.300804 0.161280 0.037 Uiso 1 1 calc R U . . .
C126 C -0.09649(18) 0.40373(17) 0.12896(10) 0.0372(6) Uani 1 1 d . . . . .
H12J H -0.054331 0.452772 0.158368 0.045 Uiso 1 1 calc R U . . .
H12K H -0.163818 0.389688 0.133796 0.045 Uiso 1 1 calc R U . . .
B1 B 0.32202(17) 0.81000(15) 0.42052(8) 0.0175(5) Uani 1 1 d . . . . .
B2 B 0.41629(17) 0.42440(15) 0.10884(8) 0.0170(5) Uani 1 1 d . . . . .
N1 N 0.39810(12) 0.77643(10) 0.39259(6) 0.0168(3) Uani 1 1 d . . . . .
N2 N 0.43218(12) 0.70474(11) 0.41034(6) 0.0183(4) Uani 1 1 d . . . . .
N3 N 0.25455(12) 0.85505(11) 0.38515(6) 0.0172(3) Uani 1 1 d . . . . .
N4 N 0.20633(12) 0.81194(11) 0.33408(6) 0.0178(4) Uani 1 1 d . . . . .
N5 N 0.25824(12) 0.72923(10) 0.43285(6) 0.0161(3) Uani 1 1 d . . . . .
N6 N 0.19523(12) 0.65991(11) 0.39362(6) 0.0175(3) Uani 1 1 d . . . . .
N7 N 0.45587(12) 0.51787(11) 0.14947(6) 0.0175(3) Uani 1 1 d . . . . .
N8 N 0.41805(12) 0.58850(11) 0.13231(6) 0.0184(4) Uani 1 1 d . . . . .
N9 N 0.41679(12) 0.34691(11) 0.13768(6) 0.0171(3) Uani 1 1 d . . . . .
N10 N 0.37874(12) 0.34725(11) 0.17994(6) 0.0176(4) Uani 1 1 d . . . . .
N11 N 0.30971(12) 0.41884(11) 0.07669(6) 0.0165(3) Uani 1 1 d . . . . .
N12 N 0.23287(12) 0.40917(11) 0.09952(6) 0.0176(4) Uani 1 1 d . . . . .
Yb1 Yb 0.26031(2) 0.66273(2) 0.31574(2) 0.01832(3) Uani 1 1 d . . . . .
Yb2 Yb 0.30957(2) 0.49074(2) 0.19243(2) 0.01793(3) Uani 1 1 d . . . . .
H1B1 H 0.3621(14) 0.8591(12) 0.4575(7) 0.011(5) Uiso 1 1 d . . . . .
H2B2 H 0.4645(14) 0.4202(12) 0.0824(7) 0.011(5) Uiso 1 1 d . . . . .
H4 H 0.0985(16) 0.5735(13) 0.1898(8) 0.018(5) Uiso 1 1 d . . . . .
H3 H 0.2108(15) 0.6795(14) 0.1831(8) 0.018(5) Uiso 1 1 d . . . . .
H6 H 0.1995(16) 0.4319(15) 0.2877(8) 0.022(6) Uiso 1 1 d . . . . .
H7 H 0.3576(16) 0.4759(14) 0.3223(8) 0.022(6) Uiso 1 1 d . . . . .
H5 H 0.0972(17) 0.4729(14) 0.2333(8) 0.020(6) Uiso 1 1 d . . . . .
H8 H 0.4696(17) 0.5782(15) 0.3151(8) 0.026(6) Uiso 1 1 d . . . . .
H1 H 0.4718(17) 0.6828(15) 0.2734(8) 0.023(6) Uiso 1 1 d . . . . .
H2 H 0.3665(16) 0.7267(15) 0.2218(8) 0.026(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 C8 1.401(3) . ?
C1 C2 1.408(3) . ?
C1 Yb2 2.789(2) . ?
C1 Yb1 2.790(2) . ?
C2 C3 1.406(3) . ?
C2 Yb1 2.784(2) . ?
C2 Yb2 2.805(2) . ?
C3 C4 1.410(3) . ?
C3 Yb2 2.790(2) . ?
C3 Yb1 2.823(2) . ?
C4 C5 1.407(3) . ?
C4 Yb2 2.785(2) . ?
C4 Yb1 2.826(2) . ?
C5 C6 1.405(3) . ?
C5 Yb2 2.793(2) . ?
C5 Yb1 2.794(2) . ?
C6 C7 1.412(3) . ?
C6 Yb1 2.757(2) . ?
C6 Yb2 2.795(2) . ?
C7 C8 1.405(3) . ?
C7 Yb1 2.760(2) . ?
C7 Yb2 2.777(2) . ?
C8 Yb2 2.763(2) . ?
C8 Yb1 2.784(2) . ?
C11 C13 1.524(3) . ?
C12 C13 1.522(3) . ?
C13 C14 1.510(3) . ?
C14 C15 1.365(3) . ?
C14 N1 1.385(2) . ?
C15 C16 1.413(3) . ?
C16 N2 1.318(2) . ?
C16 C17 1.511(3) . ?
C17 C18 1.537(3) . ?
C17 C19 1.538(3) . ?
C17 C20 1.543(3) . ?
C18 C23 1.528(3) . ?
C19 C25 1.530(3) . ?
C20 C21 1.539(3) . ?
C21 C22 1.525(3) . ?
C21 C26 1.533(3) . ?
C22 C23 1.527(3) . ?
C23 C24 1.530(3) . ?
C24 C25 1.530(3) . ?
C25 C26 1.528(3) . ?
C31 C33 1.526(3) . ?
C32 C33 1.524(3) . ?
C33 C34 1.511(3) . ?
C34 N3 1.352(2) . ?
C34 C35 1.379(3) . ?
C35 C36 1.398(3) . ?
C36 N4 1.343(3) . ?
C36 C37 1.513(3) . ?
C37 C40 1.539(3) . ?
C37 C39 1.542(3) . ?
C37 C38 1.542(3) . ?
C38 C43 1.535(3) . ?
C39 C45 1.530(3) . ?
C40 C41 1.536(3) . ?
C41 C42 1.528(3) . ?
C41 C46 1.532(3) . ?
C42 C43 1.532(3) . ?
C43 C44 1.536(3) . ?
C44 C45 1.527(4) . ?
C45 C46 1.527(3) . ?
C51 C53 1.515(3) . ?
C52 C53 1.534(3) . ?
C53 C54 1.507(3) . ?
C54 N5 1.356(2) . ?
C54 C55 1.375(3) . ?
C55 C56 1.399(3) . ?
C56 N6 1.346(2) . ?
C56 C57 1.509(3) . ?
C57 C58 1.536(3) . ?
C57 C59 1.539(3) . ?
C57 C60 1.541(3) . ?
C58 C63 1.537(3) . ?
C59 C65 1.535(3) . ?
C60 C61 1.534(3) . ?
C61 C66 1.524(3) . ?
C61 C62 1.529(3) . ?
C62 C63 1.526(3) . ?
C63 C64 1.527(3) . ?
C64 C65 1.530(3) . ?
C65 C66 1.529(3) . ?
C71 C73 1.527(3) . ?
C72 C73 1.528(3) . ?
C73 C74 1.502(3) . ?
C74 C75 1.364(3) . ?
C74 N7 1.386(2) . ?
C75 C76 1.414(3) . ?
C76 N8 1.322(3) . ?
C76 C77 1.508(3) . ?
C77 C79 1.538(3) . ?
C77 C78 1.546(3) . ?
C77 C80 1.548(3) . ?
C78 C85 1.536(3) . ?
C79 C83 1.533(3) . ?
C80 C81 1.533(3) . ?
C81 C86 1.522(4) . ?
C81 C82 1.528(4) . ?
C82 C83 1.532(3) . ?
C83 C84 1.527(3) . ?
C84 C85 1.526(4) . ?
C85 C86 1.531(4) . ?
C91 C93 1.527(3) . ?
C92 C93 1.529(3) . ?
C93 C94 1.508(3) . ?
C94 N9 1.357(2) . ?
C94 C95 1.375(3) . ?
C95 C96 1.397(3) . ?
C96 N10 1.342(2) . ?
C96 C97 1.513(3) . ?
C97 C100 1.540(3) . ?
C97 C98 1.542(3) . ?
C97 C99 1.543(3) . ?
C98 C103 1.533(3) . ?
C99 C105 1.539(3) . ?
C100 C101 1.539(3) . ?
C101 C102 1.526(3) . ?
C101 C106 1.528(3) . ?
C102 C103 1.528(3) . ?
C103 C104 1.528(3) . ?
C104 C105 1.532(3) . ?
C105 C106 1.530(3) . ?
C111 C113 1.526(3) . ?
C112 C113 1.523(3) . ?
C113 C114 1.508(3) . ?
C114 N11 1.353(2) . ?
C114 C115 1.376(3) . ?
C115 C116 1.395(3) . ?
C116 N12 1.342(2) . ?
C116 C117 1.508(3) . ?
C117 C118 1.536(3) . ?
C117 C120 1.539(3) . ?
C117 C119 1.544(3) . ?
C118 C125 1.535(3) . ?
C119 C123 1.531(3) . ?
C120 C121 1.537(3) . ?
C121 C122 1.525(4) . ?
C121 C126 1.530(3) . ?
C122 C123 1.521(4) . ?
C123 C124 1.532(3) . ?
C124 C125 1.533(3) . ?
C125 C126 1.522(3) . ?
B1 N3 1.539(3) . ?
B1 N5 1.542(3) . ?
B1 N1 1.575(3) . ?
B1 Yb1 3.160(2) . ?
B2 N9 1.541(3) . ?
B2 N11 1.543(3) . ?
B2 N7 1.581(3) . ?
B2 Yb2 3.154(2) . ?
N1 N2 1.401(2) . ?
N1 Yb1 2.6258(16) . ?
N2 Yb1 2.9896(16) . ?
N3 N4 1.385(2) . ?
N4 Yb1 2.5679(16) . ?
N5 N6 1.382(2) . ?
N6 Yb1 2.5108(16) . ?
N7 N8 1.403(2) . ?
N7 Yb2 2.6261(16) . ?
N8 Yb2 2.9242(16) . ?
N9 N10 1.383(2) . ?
N10 Yb2 2.5885(16) . ?
N11 N12 1.379(2) . ?
N12 Yb2 2.5098(16) . ?

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
C8 C1 C2 134.4(2) . . ?
C8 C1 Yb2 74.35(12) . . ?
C2 C1 Yb2 76.05(12) . . ?
C8 C1 Yb1 75.23(12) . . ?
C2 C1 Yb1 75.14(12) . . ?
Yb2 C1 Yb1 97.48(7) . . ?
C3 C2 C1 135.7(2) . . ?
C3 C2 Yb1 77.03(12) . . ?
C1 C2 Yb1 75.60(12) . . ?
C3 C2 Yb2 74.85(12) . . ?
C1 C2 Yb2 74.79(12) . . ?
Yb1 C2 Yb2 97.24(7) . . ?
C2 C3 C4 134.8(2) . . ?
C2 C3 Yb2 76.04(12) . . ?
C4 C3 Yb2 75.16(12) . . ?
C2 C3 Yb1 73.94(12) . . ?
C4 C3 Yb1 75.67(12) . . ?
Yb2 C3 Yb1 96.69(6) . . ?
C5 C4 C3 134.8(2) . . ?
C5 C4 Yb2 75.71(12) . . ?
C3 C4 Yb2 75.53(12) . . ?
C5 C4 Yb1 74.21(12) . . ?
C3 C4 Yb1 75.42(12) . . ?
Yb2 C4 Yb1 96.72(7) . . ?
C6 C5 C4 134.9(2) . . ?
C6 C5 Yb2 75.52(12) . . ?
C4 C5 Yb2 75.07(12) . . ?
C6 C5 Yb1 73.87(12) . . ?
C4 C5 Yb1 76.79(12) . . ?
Yb2 C5 Yb1 97.29(7) . . ?
C5 C6 C7 135.1(2) . . ?
C5 C6 Yb1 76.81(12) . . ?
C7 C6 Yb1 75.31(12) . . ?
C5 C6 Yb2 75.36(12) . . ?
C7 C6 Yb2 74.59(12) . . ?
Yb1 C6 Yb2 98.12(7) . . ?
C8 C7 C6 135.0(2) . . ?
C8 C7 Yb1 76.28(12) . . ?
C6 C7 Yb1 75.04(12) . . ?
C8 C7 Yb2 74.76(12) . . ?
C6 C7 Yb2 76.06(12) . . ?
Yb1 C7 Yb2 98.48(7) . . ?
C1 C8 C7 135.2(2) . . ?
C1 C8 Yb2 76.41(12) . . ?
C7 C8 Yb2 75.84(12) . . ?
C1 C8 Yb1 75.65(13) . . ?
C7 C8 Yb1 74.35(12) . . ?
Yb2 C8 Yb1 98.23(7) . . ?
C14 C13 C12 110.50(17) . . ?
C14 C13 C11 111.32(17) . . ?
C12 C13 C11 110.27(19) . . ?
C15 C14 N1 107.71(17) . . ?
C15 C14 C13 128.56(19) . . ?
N1 C14 C13 123.73(17) . . ?
C14 C15 C16 105.98(18) . . ?
N2 C16 C15 111.21(17) . . ?
N2 C16 C17 121.40(17) . . ?
C15 C16 C17 127.24(18) . . ?
C16 C17 C18 111.75(17) . . ?
C16 C17 C19 110.72(16) . . ?
C18 C17 C19 109.65(17) . . ?
C16 C17 C20 109.04(16) . . ?
C18 C17 C20 108.15(16) . . ?
C19 C17 C20 107.39(17) . . ?
C23 C18 C17 110.14(17) . . ?
C25 C19 C17 110.62(17) . . ?
C21 C20 C17 110.73(17) . . ?
C22 C21 C26 109.53(19) . . ?
C22 C21 C20 109.17(18) . . ?
C26 C21 C20 109.31(17) . . ?
C21 C22 C23 109.61(18) . . ?
C22 C23 C18 110.03(18) . . ?
C22 C23 C24 109.15(19) . . ?
C18 C23 C24 109.73(19) . . ?
C23 C24 C25 109.44(19) . . ?
C26 C25 C19 109.20(19) . . ?
C26 C25 C24 109.61(19) . . ?
C19 C25 C24 109.76(19) . . ?
C25 C26 C21 109.20(18) . . ?
C34 C33 C32 112.50(17) . . ?
C34 C33 C31 111.01(18) . . ?
C32 C33 C31 109.75(19) . . ?
N3 C34 C35 107.28(17) . . ?
N3 C34 C33 123.55(18) . . ?
C35 C34 C33 129.17(18) . . ?
C34 C35 C36 106.38(18) . . ?
N4 C36 C35 110.08(17) . . ?
N4 C36 C37 122.95(17) . . ?
C35 C36 C37 126.96(18) . . ?
C36 C37 C40 110.83(16) . . ?
C36 C37 C39 109.53(16) . . ?
C40 C37 C39 108.47(17) . . ?
C36 C37 C38 111.38(17) . . ?
C40 C37 C38 108.36(17) . . ?
C39 C37 C38 108.18(17) . . ?
C43 C38 C37 110.48(18) . . ?
C45 C39 C37 110.47(17) . . ?
C41 C40 C37 110.91(17) . . ?
C42 C41 C46 109.2(2) . . ?
C42 C41 C40 109.81(18) . . ?
C46 C41 C40 108.83(18) . . ?
C41 C42 C43 109.83(18) . . ?
C42 C43 C38 110.17(18) . . ?
C42 C43 C44 108.5(2) . . ?
C38 C43 C44 109.33(19) . . ?
C45 C44 C43 109.43(19) . . ?
C46 C45 C44 110.1(2) . . ?
C46 C45 C39 109.56(19) . . ?
C44 C45 C39 109.3(2) . . ?
C45 C46 C41 109.44(19) . . ?
C54 C53 C51 111.43(18) . . ?
C54 C53 C52 109.39(18) . . ?
C51 C53 C52 110.9(2) . . ?
N5 C54 C55 107.55(17) . . ?
N5 C54 C53 122.59(18) . . ?
C55 C54 C53 129.75(18) . . ?
C54 C55 C56 106.34(17) . . ?
N6 C56 C55 109.91(17) . . ?
N6 C56 C57 123.13(17) . . ?
C55 C56 C57 126.95(18) . . ?
C56 C57 C58 110.24(16) . . ?
C56 C57 C59 109.92(16) . . ?
C58 C57 C59 107.88(17) . . ?
C56 C57 C60 111.71(16) . . ?
C58 C57 C60 108.51(17) . . ?
C59 C57 C60 108.49(16) . . ?
C57 C58 C63 110.46(17) . . ?
C65 C59 C57 110.98(17) . . ?
C61 C60 C57 110.40(17) . . ?
C66 C61 C62 109.30(19) . . ?
C66 C61 C60 110.31(17) . . ?
C62 C61 C60 109.11(18) . . ?
C63 C62 C61 109.26(18) . . ?
C62 C63 C64 109.76(19) . . ?
C62 C63 C58 109.78(19) . . ?
C64 C63 C58 109.29(19) . . ?
C63 C64 C65 109.36(18) . . ?
C66 C65 C64 109.07(19) . . ?
C66 C65 C59 109.52(17) . . ?
C64 C65 C59 109.29(18) . . ?
C61 C66 C65 109.63(17) . . ?
C74 C73 C71 111.35(18) . . ?
C74 C73 C72 111.09(18) . . ?
C71 C73 C72 110.65(18) . . ?
C75 C74 N7 107.42(17) . . ?
C75 C74 C73 129.69(19) . . ?
N7 C74 C73 122.88(18) . . ?
C74 C75 C76 106.54(18) . . ?
N8 C76 C75 110.70(18) . . ?
N8 C76 C77 122.16(18) . . ?
C75 C76 C77 127.00(19) . . ?
C76 C77 C79 112.03(17) . . ?
C76 C77 C78 109.35(17) . . ?
C79 C77 C78 108.01(17) . . ?
C76 C77 C80 110.24(17) . . ?
C79 C77 C80 110.00(18) . . ?
C78 C77 C80 107.05(18) . . ?
C85 C78 C77 110.50(19) . . ?
C83 C79 C77 110.36(19) . . ?
C81 C80 C77 110.45(18) . . ?
C86 C81 C82 110.0(2) . . ?
C86 C81 C80 108.8(2) . . ?
C82 C81 C80 109.5(2) . . ?
C81 C82 C83 109.9(2) . . ?
C84 C83 C82 109.3(2) . . ?
C84 C83 C79 109.3(2) . . ?
C82 C83 C79 109.63(19) . . ?
C85 C84 C83 109.7(2) . . ?
C84 C85 C86 109.7(2) . . ?
C84 C85 C78 109.7(2) . . ?
C86 C85 C78 109.0(2) . . ?
C81 C86 C85 109.6(2) . . ?
C94 C93 C91 112.59(18) . . ?
C94 C93 C92 109.98(18) . . ?
C91 C93 C92 109.8(2) . . ?
N9 C94 C95 107.21(17) . . ?
N9 C94 C93 124.64(18) . . ?
C95 C94 C93 128.16(19) . . ?
C94 C95 C96 106.41(18) . . ?
N10 C96 C95 110.26(17) . . ?
N10 C96 C97 123.71(18) . . ?
C95 C96 C97 126.03(18) . . ?
C96 C97 C100 110.84(16) . . ?
C96 C97 C98 110.17(16) . . ?
C100 C97 C98 107.88(17) . . ?
C96 C97 C99 110.75(17) . . ?
C100 C97 C99 108.83(17) . . ?
C98 C97 C99 108.29(16) . . ?
C103 C98 C97 110.62(17) . . ?
C105 C99 C97 110.45(18) . . ?
C101 C100 C97 110.68(17) . . ?
C102 C101 C106 109.01(19) . . ?
C102 C101 C100 108.78(18) . . ?
C106 C101 C100 110.16(18) . . ?
C101 C102 C103 109.65(19) . . ?
C104 C103 C102 109.8(2) . . ?
C104 C103 C98 109.22(19) . . ?
C102 C103 C98 109.50(18) . . ?
C103 C104 C105 109.54(18) . . ?
C106 C105 C104 108.8(2) . . ?
C106 C105 C99 109.81(18) . . ?
C104 C105 C99 109.35(19) . . ?
C101 C106 C105 109.95(18) . . ?
C114 C113 C112 110.14(17) . . ?
C114 C113 C111 110.84(17) . . ?
C112 C113 C111 111.06(18) . . ?
N11 C114 C115 107.27(17) . . ?
N11 C114 C113 123.09(18) . . ?
C115 C114 C113 129.62(18) . . ?
C114 C115 C116 106.43(17) . . ?
N12 C116 C115 109.95(18) . . ?
N12 C116 C117 122.55(17) . . ?
C115 C116 C117 127.45(18) . . ?
C116 C117 C118 111.46(16) . . ?
C116 C117 C120 110.48(17) . . ?
C118 C117 C120 108.80(17) . . ?
C116 C117 C119 109.30(17) . . ?
C118 C117 C119 108.15(17) . . ?
C120 C117 C119 108.57(18) . . ?
C125 C118 C117 110.62(17) . . ?
C123 C119 C117 110.19(18) . . ?
C121 C120 C117 110.11(19) . . ?
C122 C121 C126 109.3(2) . . ?
C122 C121 C120 109.6(2) . . ?
C126 C121 C120 109.53(19) . . ?
C123 C122 C121 109.7(2) . . ?
C122 C123 C119 109.4(2) . . ?
C122 C123 C124 109.6(2) . . ?
C119 C123 C124 109.7(2) . . ?
C125 C124 C123 109.2(2) . . ?
C126 C125 C124 109.3(2) . . ?
C126 C125 C118 110.17(18) . . ?
C124 C125 C118 108.82(18) . . ?
C125 C126 C121 109.58(19) . . ?
N3 B1 N5 109.59(16) . . ?
N3 B1 N1 109.74(15) . . ?
N5 B1 N1 109.61(16) . . ?
N3 B1 Yb1 80.06(10) . . ?
N5 B1 Yb1 76.96(10) . . ?
N1 B1 Yb1 55.97(9) . . ?
N9 B2 N11 109.82(16) . . ?
N9 B2 N7 109.53(15) . . ?
N11 B2 N7 109.19(16) . . ?
N9 B2 Yb2 80.26(10) . . ?
N11 B2 Yb2 76.03(10) . . ?
N7 B2 Yb2 56.18(9) . . ?
C14 N1 N2 108.90(15) . . ?
C14 N1 B1 123.44(16) . . ?
N2 N1 B1 112.91(14) . . ?
C14 N1 Yb1 121.86(12) . . ?
N2 N1 Yb1 90.61(10) . . ?
B1 N1 Yb1 94.22(11) . . ?
C16 N2 N1 106.17(15) . . ?
C16 N2 Yb1 126.20(12) . . ?
N1 N2 Yb1 61.44(9) . . ?
C34 N3 N4 110.47(15) . . ?
C34 N3 B1 127.96(16) . . ?
N4 N3 B1 120.74(15) . . ?
C36 N4 N3 105.78(15) . . ?
C36 N4 Yb1 145.91(13) . . ?
N3 N4 Yb1 107.68(11) . . ?
C54 N5 N6 110.22(15) . . ?
C54 N5 B1 128.47(16) . . ?
N6 N5 B1 120.99(15) . . ?
C56 N6 N5 105.96(15) . . ?
C56 N6 Yb1 144.13(13) . . ?
N5 N6 Yb1 106.35(11) . . ?
C74 N7 N8 109.03(15) . . ?
C74 N7 B2 122.24(16) . . ?
N8 N7 B2 113.93(14) . . ?
C74 N7 Yb2 125.18(12) . . ?
N8 N7 Yb2 87.56(10) . . ?
B2 N7 Yb2 93.80(11) . . ?
C76 N8 N7 106.30(16) . . ?
C76 N8 Yb2 128.55(12) . . ?
N7 N8 Yb2 63.80(9) . . ?
C94 N9 N10 110.45(15) . . ?
C94 N9 B2 127.85(16) . . ?
N10 N9 B2 121.37(15) . . ?
C96 N10 N9 105.67(15) . . ?
C96 N10 Yb2 146.66(13) . . ?
N9 N10 Yb2 106.76(11) . . ?
C114 N11 N12 110.36(15) . . ?
C114 N11 B2 129.39(16) . . ?
N12 N11 B2 119.82(15) . . ?
C116 N12 N11 105.97(15) . . ?
C116 N12 Yb2 141.51(13) . . ?
N11 N12 Yb2 104.87(10) . . ?
N6 Yb1 N4 74.56(5) . . ?
N6 Yb1 N1 75.03(5) . . ?
N4 Yb1 N1 70.97(5) . . ?
N6 Yb1 C6 100.29(6) . . ?
N4 Yb1 C6 154.34(6) . . ?
N1 Yb1 C6 132.86(6) . . ?
N6 Yb1 C7 106.94(6) . . ?
N4 Yb1 C7 175.91(6) . . ?
N1 Yb1 C7 105.58(6) . . ?
C6 Yb1 C7 29.65(6) . . ?
N6 Yb1 C2 176.67(6) . . ?
N4 Yb1 C2 103.10(6) . . ?
N1 Yb1 C2 102.02(6) . . ?
C6 Yb1 C2 82.85(6) . . ?
C7 Yb1 C2 75.23(6) . . ?
N6 Yb1 C8 125.48(6) . . ?
N4 Yb1 C8 146.84(6) . . ?
N1 Yb1 C8 88.03(6) . . ?
C6 Yb1 C8 56.03(6) . . ?
C7 Yb1 C8 29.36(6) . . ?
C2 Yb1 C8 55.43(6) . . ?
N6 Yb1 C1 150.39(6) . . ?
N4 Yb1 C1 121.18(6) . . ?
N1 Yb1 C1 86.40(6) . . ?
C6 Yb1 C1 75.57(6) . . ?
C7 Yb1 C1 55.75(6) . . ?
C2 Yb1 C1 29.26(6) . . ?
C8 Yb1 C1 29.12(6) . . ?
N6 Yb1 C5 108.36(6) . . ?
N4 Yb1 C5 127.54(6) . . ?
N1 Yb1 C5 161.48(6) . . ?
C6 Yb1 C5 29.31(6) . . ?
C7 Yb1 C5 55.90(6) . . ?
C2 Yb1 C5 74.94(6) . . ?
C8 Yb1 C5 75.13(6) . . ?
C1 Yb1 C5 82.59(6) . . ?
N6 Yb1 C3 152.92(6) . . ?
N4 Yb1 C3 98.09(5) . . ?
N1 Yb1 C3 128.00(6) . . ?
C6 Yb1 C3 74.89(6) . . ?
C7 Yb1 C3 82.26(6) . . ?
C2 Yb1 C3 29.03(6) . . ?
C8 Yb1 C3 74.49(6) . . ?
C1 Yb1 C3 55.31(6) . . ?
C5 Yb1 C3 55.18(6) . . ?
N6 Yb1 C4 127.58(6) . . ?
N4 Yb1 C4 107.33(6) . . ?
N1 Yb1 C4 156.81(6) . . ?
C6 Yb1 C4 55.42(6) . . ?
C7 Yb1 C4 74.92(6) . . ?
C2 Yb1 C4 55.21(6) . . ?
C8 Yb1 C4 81.96(6) . . ?
C1 Yb1 C4 74.69(6) . . ?
C5 Yb1 C4 29.00(6) . . ?
C3 Yb1 C4 28.91(6) . . ?
N6 Yb1 N2 71.27(5) . . ?
N4 Yb1 N2 96.83(5) . . ?
N1 Yb1 N2 27.95(4) . . ?
C6 Yb1 N2 105.36(5) . . ?
C7 Yb1 N2 80.23(5) . . ?
C2 Yb1 N2 106.90(6) . . ?
C8 Yb1 N2 70.44(5) . . ?
C1 Yb1 N2 81.48(5) . . ?
C5 Yb1 N2 134.64(5) . . ?
C3 Yb1 N2 135.81(6) . . ?
C4 Yb1 N2 152.37(5) . . ?
N12 Yb2 N10 73.52(5) . . ?
N12 Yb2 N7 76.16(5) . . ?
N10 Yb2 N7 70.20(5) . . ?
N12 Yb2 C8 175.80(6) . . ?
N10 Yb2 C8 103.45(6) . . ?
N7 Yb2 C8 100.15(6) . . ?
N12 Yb2 C7 152.61(6) . . ?
N10 Yb2 C7 96.13(5) . . ?
N7 Yb2 C7 124.97(6) . . ?
C8 Yb2 C7 29.39(6) . . ?
N12 Yb2 C4 100.99(6) . . ?
N10 Yb2 C4 150.40(6) . . ?
N7 Yb2 C4 137.85(6) . . ?
C8 Yb2 C4 83.09(6) . . ?
C7 Yb2 C4 75.32(6) . . ?
N12 Yb2 C1 150.77(6) . . ?
N10 Yb2 C1 123.43(6) . . ?
N7 Yb2 C1 87.27(6) . . ?
C8 Yb2 C1 29.23(6) . . ?
C7 Yb2 C1 55.58(6) . . ?
C4 Yb2 C1 75.36(6) . . ?
N12 Yb2 C3 107.71(6) . . ?
N10 Yb2 C3 178.69(5) . . ?
N7 Yb2 C3 110.44(6) . . ?
C8 Yb2 C3 75.36(6) . . ?
C7 Yb2 C3 82.57(6) . . ?
C4 Yb2 C3 29.31(6) . . ?
C1 Yb2 C3 55.69(6) . . ?
N12 Yb2 C5 108.58(6) . . ?
N10 Yb2 C5 123.76(6) . . ?
N7 Yb2 C5 165.86(6) . . ?
C8 Yb2 C5 75.48(6) . . ?
C7 Yb2 C5 55.73(6) . . ?
C4 Yb2 C5 29.23(6) . . ?
C1 Yb2 C5 82.62(6) . . ?
C3 Yb2 C5 55.55(6) . . ?
N12 Yb2 C6 127.40(6) . . ?
N10 Yb2 C6 104.10(5) . . ?
N7 Yb2 C6 154.29(6) . . ?
C8 Yb2 C6 55.84(6) . . ?
C7 Yb2 C6 29.35(6) . . ?
C4 Yb2 C6 55.47(6) . . ?
C1 Yb2 C6 74.97(6) . . ?
C3 Yb2 C6 74.82(6) . . ?
C5 Yb2 C6 29.12(6) . . ?
N12 Yb2 C2 126.16(6) . . ?
N10 Yb2 C2 150.35(6) . . ?
N7 Yb2 C2 91.77(6) . . ?
C8 Yb2 C2 55.43(6) . . ?
C7 Yb2 C2 74.64(6) . . ?
C4 Yb2 C2 55.43(6) . . ?
C1 Yb2 C2 29.15(6) . . ?
C3 Yb2 C2 29.11(6) . . ?
C5 Yb2 C2 74.62(6) . . ?
C6 Yb2 C2 81.78(6) . . ?
N12 Yb2 N8 74.28(5) . . ?
N10 Yb2 N8 97.21(5) . . ?
N7 Yb2 N8 28.64(5) . . ?
C8 Yb2 N8 103.50(6) . . ?
C7 Yb2 N8 132.89(6) . . ?
C4 Yb2 N8 109.43(5) . . ?
C1 Yb2 N8 79.64(5) . . ?
C3 Yb2 N8 83.62(5) . . ?
C5 Yb2 N8 138.47(5) . . ?
C6 Yb2 N8 153.08(5) . . ?
C2 Yb2 N8 71.64(5) . . ?

_refine_diff_density_max         0.432
_refine_diff_density_min         -0.326
_refine_diff_density_rms         0.051



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Toluene'
_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_5
_database_code_depnum_ccdc_archive 'CCDC 2080814'
loop_
_audit_author_name
_audit_author_address
'Jianhua Cheng'
;CIAC, CAS
China
;
_audit_update_record             
;
2021-05-24 deposited with the CCDC.	2021-09-01 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(CH2CHCHCy)]'
_chemical_melting_point          ?
_chemical_formula_moiety         'C57 H85 B N6 Yb [+ pentane]'
_chemical_formula_sum            'C57 H85 B N6 Yb'
_chemical_formula_weight         1038.15

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'
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                   11.7224(4)
_cell_length_b                   15.3253(6)
_cell_length_c                   16.0077(6)
_cell_angle_alpha                89.6000(10)
_cell_angle_beta                 89.7400(10)
_cell_angle_gamma                72.9830(10)
_cell_volume                     2749.79(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9261
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      29.76

_exptl_crystal_description       Block
_exptl_crystal_colour            Red-brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_F_000             1088
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    1.741
_shelx_estimated_absorpt_T_min   0.756
_shelx_estimated_absorpt_T_max   0.793
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.751
_exptl_absorpt_correction_T_max  0.784
_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            50299
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.311
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             9580
_reflns_number_gt                8797
_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    'SHELXS-2013 (Sheldrick, 2008)'
_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)+(0.0714P)²+6.6835P] 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         9580
_refine_ls_number_parameters     549
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0458
_refine_ls_wR_factor_ref         0.1225
_refine_ls_wR_factor_gt          0.1190
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.087
_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 0.5350(7) 0.3614(6) 0.7301(5) 0.0719(12) Uani 1 1 d . U . . .
H1A H 0.617147 0.322858 0.718133 0.086 Uiso 1 1 calc R U . . .
H1B H 0.515581 0.423273 0.705237 0.086 Uiso 1 1 calc R U . . .
C2 C 0.4914(7) 0.3544(6) 0.8083(5) 0.0719(12) Uani 1 1 d . U . . .
H2 H 0.539073 0.383590 0.838851 0.086 Uiso 1 1 calc R U . . .
C3 C 0.4330(7) 0.3364(6) 0.8668(5) 0.0719(12) Uani 1 1 d . U . . .
H3 H 0.380(5) 0.313(2) 0.843(2) 0.086 Uiso 1 1 calc R U . . .
C4 C 0.4107(10) 0.3351(11) 0.9497(7) 0.138(2) Uani 1 1 d D . . . .
H4 H 0.388070 0.402062 0.961026 0.166 Uiso 1 1 calc R U . . .
C5 C 0.2977(11) 0.3167(12) 0.9744(6) 0.138(2) Uani 1 1 d D . . . .
H5A H 0.297760 0.258098 0.948784 0.166 Uiso 1 1 calc R U . . .
H5B H 0.231542 0.364740 0.948438 0.166 Uiso 1 1 calc R U . . .
C6 C 0.2678(10) 0.3117(11) 1.0654(6) 0.138(2) Uani 1 1 d D . . . .
H6A H 0.221641 0.373445 1.084104 0.166 Uiso 1 1 calc R U . . .
H6B H 0.215701 0.271549 1.071657 0.166 Uiso 1 1 calc R U . . .
C7 C 0.3732(10) 0.2771(11) 1.1214(7) 0.138(2) Uani 1 1 d D . . . .
H7A H 0.348671 0.299044 1.178662 0.166 Uiso 1 1 calc R U . . .
H7B H 0.394163 0.209638 1.122972 0.166 Uiso 1 1 calc R U . . .
C8 C 0.4829(11) 0.3027(11) 1.0996(6) 0.138(2) Uani 1 1 d D . . . .
H8A H 0.551323 0.259613 1.128350 0.166 Uiso 1 1 calc R U . . .
H8B H 0.474424 0.364199 1.122315 0.166 Uiso 1 1 calc R U . . .
C9 C 0.5132(10) 0.3037(11) 1.0074(6) 0.138(2) Uani 1 1 d D . . . .
H9A H 0.565367 0.343565 0.999391 0.166 Uiso 1 1 calc R U . . .
H9B H 0.559787 0.241203 0.991141 0.166 Uiso 1 1 calc R U . . .
C11 C -0.1794(7) 0.3183(6) 0.9175(6) 0.087(3) Uani 1 1 d . . . . .
H11A H -0.225955 0.280175 0.940723 0.130 Uiso 1 1 calc R U . . .
H11B H -0.162161 0.356534 0.961669 0.130 Uiso 1 1 calc R U . . .
H11C H -0.225112 0.357341 0.873049 0.130 Uiso 1 1 calc R U . . .
C12 C -0.0636(7) 0.2581(6) 0.8820(5) 0.076(2) Uani 1 1 d . . . . .
H12 H -0.081666 0.218719 0.837381 0.091 Uiso 1 1 calc R U . . .
C13 C 0.0133(10) 0.1953(7) 0.9523(6) 0.098(3) Uani 1 1 d . . . . .
H13A H -0.032705 0.157897 0.977768 0.146 Uiso 1 1 calc R U . . .
H13B H 0.086676 0.155437 0.927720 0.146 Uiso 1 1 calc R U . . .
H13C H 0.033713 0.233500 0.995210 0.146 Uiso 1 1 calc R U . . .
C14 C 0.0111(5) 0.3133(4) 0.8455(4) 0.0454(13) Uani 1 1 d . . . . .
C15 C -0.0029(6) 0.4050(5) 0.8522(4) 0.0585(16) Uani 1 1 d . . . . .
H15 H -0.061440 0.448449 0.883721 0.070 Uiso 1 1 calc R U . . .
C16 C 0.0877(5) 0.4208(4) 0.8026(4) 0.0484(13) Uani 1 1 d . . . . .
C17 C 0.1104(5) 0.5106(4) 0.7828(4) 0.0513(14) Uani 1 1 d . . . . .
C18 C -0.0045(7) 0.5782(5) 0.7469(5) 0.073(2) Uani 1 1 d . . . . .
H18A H -0.027603 0.552952 0.695032 0.087 Uiso 1 1 calc R U . . .
H18B H -0.070374 0.586285 0.787751 0.087 Uiso 1 1 calc R U . . .
C19 C 0.1452(8) 0.5546(5) 0.8620(5) 0.072(2) Uani 1 1 d . . . . .
H19A H 0.080887 0.564139 0.904204 0.087 Uiso 1 1 calc R U . . .
H19B H 0.219043 0.513333 0.886317 0.087 Uiso 1 1 calc R U . . .
C20 C 0.2103(7) 0.5018(5) 0.7184(5) 0.0702(19) Uani 1 1 d . . . . .
H20A H 0.285490 0.460557 0.740884 0.084 Uiso 1 1 calc R U . . .
H20B H 0.190413 0.473953 0.666939 0.084 Uiso 1 1 calc R U . . .
C21 C 0.2293(8) 0.5920(6) 0.6966(5) 0.077(2) Uani 1 1 d . . . . .
H21 H 0.294412 0.583539 0.654183 0.093 Uiso 1 1 calc R U . . .
C22 C 0.2612(8) 0.6303(5) 0.7731(5) 0.076(2) Uani 1 1 d . . . . .
H22A H 0.276127 0.689236 0.759777 0.091 Uiso 1 1 calc R U . . .
H22B H 0.336067 0.588482 0.795443 0.091 Uiso 1 1 calc R U . . .
C23 C 0.1652(9) 0.6456(5) 0.8394(5) 0.079(2) Uani 1 1 d . . . . .
H23 H 0.189435 0.673582 0.890003 0.095 Uiso 1 1 calc R U . . .
C24 C 0.0525(9) 0.7068(6) 0.8049(6) 0.091(3) Uani 1 1 d . . . . .
H24A H -0.011379 0.715410 0.847353 0.110 Uiso 1 1 calc R U . . .
H24B H 0.063428 0.767276 0.792535 0.110 Uiso 1 1 calc R U . . .
C25 C 0.0155(8) 0.6702(6) 0.7281(6) 0.084(2) Uani 1 1 d . . . . .
H25 H -0.059906 0.713670 0.706478 0.101 Uiso 1 1 calc R U . . .
C26 C 0.1124(11) 0.6557(7) 0.6623(6) 0.107(3) Uani 1 1 d . . . . .
H26A H 0.124078 0.715077 0.646392 0.129 Uiso 1 1 calc R U . . .
H26B H 0.088460 0.628638 0.611759 0.129 Uiso 1 1 calc R U . . .
C31 C 0.1375(7) -0.0633(5) 0.7221(5) 0.0686(19) Uani 1 1 d . . . . .
H31A H 0.126033 -0.020106 0.675200 0.103 Uiso 1 1 calc R U . . .
H31B H 0.210949 -0.113198 0.713336 0.103 Uiso 1 1 calc R U . . .
H31C H 0.069479 -0.088045 0.725566 0.103 Uiso 1 1 calc R U . . .
C32 C 0.1649(7) -0.0809(6) 0.8757(5) 0.076(2) Uani 1 1 d . . . . .
H32A H 0.096869 -0.105714 0.878089 0.115 Uiso 1 1 calc R U . . .
H32B H 0.238357 -0.130543 0.866132 0.115 Uiso 1 1 calc R U . . .
H32C H 0.171029 -0.050837 0.928616 0.115 Uiso 1 1 calc R U . . .
C33 C 0.1474(5) -0.0128(4) 0.8055(5) 0.0587(17) Uani 1 1 d . . . . .
H33 H 0.071704 0.037242 0.814899 0.070 Uiso 1 1 calc R U . . .
C34 C 0.2505(5) 0.0278(4) 0.7990(4) 0.0412(12) Uani 1 1 d . . . . .
C35 C 0.3688(5) -0.0145(4) 0.8142(4) 0.0459(13) Uani 1 1 d . . . . .
H35 H 0.402849 -0.074849 0.834584 0.055 Uiso 1 1 calc R U . . .
C36 C 0.4286(4) 0.0483(3) 0.7940(3) 0.0366(11) Uani 1 1 d . . . . .
C37 C 0.5614(4) 0.0351(4) 0.7985(4) 0.0432(12) Uani 1 1 d . . . . .
C38 C 0.5946(6) 0.1192(5) 0.7705(7) 0.087(3) Uani 1 1 d . . . . .
H38A H 0.550373 0.171981 0.804644 0.104 Uiso 1 1 calc R U . . .
H38B H 0.570906 0.132976 0.711470 0.104 Uiso 1 1 calc R U . . .
C39 C 0.6026(7) 0.0154(7) 0.8911(6) 0.086(2) Uani 1 1 d . . . . .
H39A H 0.578843 -0.037347 0.912955 0.103 Uiso 1 1 calc R U . . .
H39B H 0.564555 0.069097 0.926104 0.103 Uiso 1 1 calc R U . . .
C40 C 0.6288(6) -0.0467(6) 0.7472(7) 0.088(3) Uani 1 1 d . . . . .
H40A H 0.600549 -0.037918 0.688675 0.106 Uiso 1 1 calc R U . . .
H40B H 0.612287 -0.102187 0.769474 0.106 Uiso 1 1 calc R U . . .
C41 C 0.7655(7) -0.0598(7) 0.7493(8) 0.105(4) Uani 1 1 d . . . . .
H41 H 0.808797 -0.111398 0.712474 0.126 Uiso 1 1 calc R U . . .
C42 C 0.8036(7) -0.0795(6) 0.8385(9) 0.110(4) Uani 1 1 d . . . . .
H42A H 0.786725 -0.136388 0.856739 0.132 Uiso 1 1 calc R U . . .
H42B H 0.890737 -0.089586 0.842377 0.132 Uiso 1 1 calc R U . . .
C43 C 0.7432(8) -0.0062(8) 0.8941(7) 0.103(3) Uani 1 1 d . . . . .
H43 H 0.771391 -0.022684 0.952546 0.124 Uiso 1 1 calc R U . . .
C44 C 0.7683(7) 0.0803(7) 0.8693(8) 0.101(3) Uani 1 1 d . . . . .
H44A H 0.854477 0.073151 0.876125 0.121 Uiso 1 1 calc R U . . .
H44B H 0.723577 0.130182 0.906360 0.121 Uiso 1 1 calc R U . . .
C45 C 0.7327(7) 0.1053(6) 0.7793(8) 0.093(3) Uani 1 1 d . . . . .
H45 H 0.752161 0.162430 0.762989 0.112 Uiso 1 1 calc R U . . .
C46 C 0.7893(8) 0.0311(9) 0.7206(8) 0.111(4) Uani 1 1 d . . . . .
H46A H 0.876329 0.022501 0.718426 0.134 Uiso 1 1 calc R U . . .
H46B H 0.756623 0.047747 0.663853 0.134 Uiso 1 1 calc R U . . .
C51 C -0.0697(11) 0.1369(9) 0.5097(7) 0.126(5) Uani 1 1 d . . . . .
H51A H -0.001596 0.083224 0.498784 0.189 Uiso 1 1 calc R U . . .
H51B H -0.142079 0.117906 0.516573 0.189 Uiso 1 1 calc R U . . .
H51C H -0.079884 0.179636 0.462545 0.189 Uiso 1 1 calc R U . . .
C52 C -0.1458(7) 0.2659(8) 0.6109(9) 0.119(4) Uani 1 1 d . . . . .
H52A H -0.219787 0.248772 0.616268 0.179 Uiso 1 1 calc R U . . .
H52B H -0.129241 0.291802 0.663665 0.179 Uiso 1 1 calc R U . . .
H52C H -0.154398 0.311208 0.566098 0.179 Uiso 1 1 calc R U . . .
C53 C -0.0466(6) 0.1845(5) 0.5909(4) 0.0619(18) Uani 1 1 d . . . . .
H53 H -0.037527 0.140045 0.638243 0.074 Uiso 1 1 calc R U . . .
C54 C 0.0679(5) 0.2095(4) 0.5824(4) 0.0476(13) Uani 1 1 d . . . . .
C55 C 0.1145(6) 0.2396(5) 0.5131(4) 0.0594(17) Uani 1 1 d . . . . .
H55 H 0.082938 0.245851 0.458135 0.071 Uiso 1 1 calc R U . . .
C56 C 0.2184(5) 0.2595(4) 0.5397(3) 0.0470(13) Uani 1 1 d . . . . .
C57 C 0.3016(6) 0.2975(5) 0.4882(4) 0.0535(15) Uani 1 1 d . . . . .
C58 C 0.4029(7) 0.3106(5) 0.5407(4) 0.0627(17) Uani 1 1 d . . . . .
H58A H 0.449700 0.251215 0.564534 0.075 Uiso 1 1 calc R U . . .
H58B H 0.369795 0.352345 0.587563 0.075 Uiso 1 1 calc R U . . .
C59 C 0.2286(9) 0.3956(6) 0.4541(6) 0.095(3) Uani 1 1 d . . . . .
H59A H 0.159252 0.390925 0.421320 0.114 Uiso 1 1 calc R U . . .
H59B H 0.198601 0.437217 0.501534 0.114 Uiso 1 1 calc R U . . .
C60 C 0.3464(8) 0.2384(6) 0.4118(5) 0.079(2) Uani 1 1 d . . . . .
H60A H 0.277630 0.235214 0.377512 0.095 Uiso 1 1 calc R U . . .
H60B H 0.390080 0.175667 0.429917 0.095 Uiso 1 1 calc R U . . .
C61 C 0.4309(10) 0.2790(7) 0.3580(5) 0.094(3) Uani 1 1 d . . . . .
H61 H 0.462784 0.238993 0.309055 0.112 Uiso 1 1 calc R U . . .
C62 C 0.5352(8) 0.2836(7) 0.4171(6) 0.094(3) Uani 1 1 d . . . . .
H62A H 0.573821 0.222572 0.441365 0.113 Uiso 1 1 calc R U . . .
H62B H 0.595904 0.303108 0.384956 0.113 Uiso 1 1 calc R U . . .
C63 C 0.4854(8) 0.3511(6) 0.4863(5) 0.077(2) Uani 1 1 d . . . . .
H63 H 0.551744 0.360283 0.520904 0.093 Uiso 1 1 calc R U . . .
C64 C 0.4123(12) 0.4393(7) 0.4514(6) 0.109(4) Uani 1 1 d . . . . .
H64A H 0.464202 0.465623 0.416613 0.131 Uiso 1 1 calc R U . . .
H64B H 0.381635 0.481811 0.498113 0.131 Uiso 1 1 calc R U . . .
C65 C 0.3091(12) 0.4330(8) 0.3996(7) 0.111(4) Uani 1 1 d . . . . .
H65 H 0.264119 0.494908 0.378192 0.134 Uiso 1 1 calc R U . . .
C66 C 0.3590(11) 0.3723(9) 0.3291(6) 0.114(4) Uani 1 1 d . . . . .
H66A H 0.410346 0.399860 0.295088 0.136 Uiso 1 1 calc R U . . .
H66B H 0.293006 0.366641 0.293256 0.136 Uiso 1 1 calc R U . . .
B1 B 0.1276(5) 0.1883(4) 0.7403(4) 0.0332(12) Uani 1 1 d . . . . .
N1 N 0.1038(4) 0.2763(3) 0.7930(3) 0.0412(10) Uani 1 1 d . . . . .
N2 N 0.1499(4) 0.3446(3) 0.7663(3) 0.0491(11) Uani 1 1 d . . . . .
N3 N 0.2403(3) 0.1132(3) 0.7703(3) 0.0324(9) Uani 1 1 d . . . . .
N4 N 0.3511(3) 0.1263(3) 0.7686(3) 0.0362(9) Uani 1 1 d . . . . .
N5 N 0.1415(4) 0.2113(3) 0.6473(3) 0.0382(9) Uani 1 1 d . . . . .
N6 N 0.2348(4) 0.2417(3) 0.6201(3) 0.0402(10) Uani 1 1 d . . . . .
Yb1 Yb 0.36178(2) 0.27846(2) 0.72837(2) 0.03164(9) Uani 1 1 d . U . . .
H1B1 H 0.046(5) 0.165(3) 0.753(3) 0.033(13) 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 1.365(11) . ?
C1 Yb1 2.692(6) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.234(10) . ?
C2 Yb1 2.525(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.353(13) . ?
C3 Yb1 2.621(7) . ?
C3 H3 0.89(8) . ?
C4 C9 1.480(9) . ?
C4 C5 1.484(9) . ?
C4 H4 1.0000 . ?
C5 C6 1.503(9) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.494(9) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.490(9) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.518(9) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C11 C12 1.512(10) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C14 1.499(9) . ?
C12 C13 1.580(14) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 N1 1.360(7) . ?
C14 C15 1.371(9) . ?
C15 C16 1.399(9) . ?
C15 H15 0.9500 . ?
C16 N2 1.319(7) . ?
C16 C17 1.507(9) . ?
C17 C20 1.533(9) . ?
C17 C18 1.549(9) . ?
C17 C19 1.552(10) . ?
C18 C25 1.524(12) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C23 1.521(10) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.500(11) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.459(12) . ?
C21 C26 1.532(14) . ?
C21 H21 1.0000 . ?
C22 C23 1.512(12) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.484(13) . ?
C23 H23 1.0000 . ?
C24 C25 1.473(13) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.515(14) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C31 C33 1.570(11) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.501(9) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.515(7) . ?
C33 H33 1.0000 . ?
C34 N3 1.356(6) . ?
C34 C35 1.370(8) . ?
C35 C36 1.383(7) . ?
C35 H35 0.9500 . ?
C36 N4 1.334(6) . ?
C36 C37 1.512(7) . ?
C37 C40 1.515(9) . ?
C37 C38 1.516(9) . ?
C37 C39 1.560(10) . ?
C38 C45 1.577(10) . ?
C38 Yb1 3.155(7) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C43 1.584(11) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.556(10) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.500(16) . ?
C41 C46 1.565(16) . ?
C41 H41 1.0000 . ?
C42 C43 1.449(15) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.490(14) . ?
C43 H43 1.0000 . ?
C44 C45 1.517(15) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.477(14) . ?
C45 H45 1.0000 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C51 C53 1.558(12) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.471(12) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.506(8) . ?
C53 H53 1.0000 . ?
C54 N5 1.357(7) . ?
C54 C55 1.370(9) . ?
C55 C56 1.408(8) . ?
C55 H55 0.9500 . ?
C56 N6 1.316(7) . ?
C56 C57 1.512(8) . ?
C57 C58 1.519(9) . ?
C57 C60 1.525(9) . ?
C57 C59 1.590(11) . ?
C58 C63 1.555(9) . ?
C58 Yb1 3.099(7) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C65 1.510(13) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C61 1.567(10) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C66 1.503(16) . ?
C61 C62 1.567(14) . ?
C61 H61 1.0000 . ?
C62 C63 1.514(12) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.479(14) . ?
C63 H63 1.0000 . ?
C64 C65 1.497(16) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C66 1.473(16) . ?
C65 H65 1.0000 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
B1 N5 1.548(7) . ?
B1 N1 1.549(7) . ?
B1 N3 1.552(7) . ?
B1 H1B1 1.14(5) . ?
N1 N2 1.376(6) . ?
N2 Yb1 2.467(5) . ?
N3 N4 1.371(5) . ?
N4 Yb1 2.453(4) . ?
N5 N6 1.377(6) . ?
N6 Yb1 2.463(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 Yb1 68.2(4) . . ?
C2 C1 H1A 116.9 . . ?
Yb1 C1 H1A 116.9 . . ?
C2 C1 H1B 116.9 . . ?
Yb1 C1 H1B 116.9 . . ?
H1A C1 H1B 113.9 . . ?
C3 C2 C1 162.3(7) . . ?
C3 C2 Yb1 80.5(4) . . ?
C1 C2 Yb1 81.7(4) . . ?
C3 C2 H2 98.9 . . ?
C1 C2 H2 98.9 . . ?
Yb1 C2 H2 179.1 . . ?
C2 C3 C4 149.9(8) . . ?
C2 C3 Yb1 71.8(4) . . ?
C4 C3 Yb1 138.2(7) . . ?
C2 C3 H3 105.1 . . ?
C4 C3 H3 105.1 . . ?
Yb1 C3 H3 33.5 . . ?
C3 C4 C9 118.4(10) . . ?
C3 C4 C5 116.5(9) . . ?
C9 C4 C5 117.4(11) . . ?
C3 C4 H4 99.3 . . ?
C9 C4 H4 99.3 . . ?
C5 C4 H4 99.3 . . ?
C4 C5 C6 119.8(10) . . ?
C4 C5 H5A 107.4 . . ?
C6 C5 H5A 107.4 . . ?
C4 C5 H5B 107.4 . . ?
C6 C5 H5B 107.4 . . ?
H5A C5 H5B 106.9 . . ?
C7 C6 C5 114.8(10) . . ?
C7 C6 H6A 108.6 . . ?
C5 C6 H6A 108.6 . . ?
C7 C6 H6B 108.6 . . ?
C5 C6 H6B 108.6 . . ?
H6A C6 H6B 107.5 . . ?
C8 C7 C6 117.2(11) . . ?
C8 C7 H7A 108.0 . . ?
C6 C7 H7A 108.0 . . ?
C8 C7 H7B 108.0 . . ?
C6 C7 H7B 108.0 . . ?
H7A C7 H7B 107.3 . . ?
C7 C8 C9 116.6(10) . . ?
C7 C8 H8A 108.1 . . ?
C9 C8 H8A 108.1 . . ?
C7 C8 H8B 108.1 . . ?
C9 C8 H8B 108.1 . . ?
H8A C8 H8B 107.3 . . ?
C4 C9 C8 116.1(10) . . ?
C4 C9 H9A 108.3 . . ?
C8 C9 H9A 108.3 . . ?
C4 C9 H9B 108.3 . . ?
C8 C9 H9B 108.3 . . ?
H9A C9 H9B 107.4 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C14 C12 C11 111.5(7) . . ?
C14 C12 C13 107.0(7) . . ?
C11 C12 C13 110.8(7) . . ?
C14 C12 H12 109.1 . . ?
C11 C12 H12 109.1 . . ?
C13 C12 H12 109.1 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N1 C14 C15 108.8(5) . . ?
N1 C14 C12 121.9(5) . . ?
C15 C14 C12 129.2(6) . . ?
C14 C15 C16 105.1(5) . . ?
C14 C15 H15 127.4 . . ?
C16 C15 H15 127.4 . . ?
N2 C16 C15 110.3(5) . . ?
N2 C16 C17 121.2(5) . . ?
C15 C16 C17 128.2(5) . . ?
C16 C17 C20 113.0(5) . . ?
C16 C17 C18 109.5(5) . . ?
C20 C17 C18 107.7(6) . . ?
C16 C17 C19 111.7(6) . . ?
C20 C17 C19 107.2(6) . . ?
C18 C17 C19 107.5(6) . . ?
C25 C18 C17 110.5(6) . . ?
C25 C18 H18A 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C25 C18 H18B 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 108.1 . . ?
C23 C19 C17 109.9(6) . . ?
C23 C19 H19A 109.7 . . ?
C17 C19 H19A 109.7 . . ?
C23 C19 H19B 109.7 . . ?
C17 C19 H19B 109.7 . . ?
H19A C19 H19B 108.2 . . ?
C21 C20 C17 112.7(6) . . ?
C21 C20 H20A 109.1 . . ?
C17 C20 H20A 109.1 . . ?
C21 C20 H20B 109.1 . . ?
C17 C20 H20B 109.1 . . ?
H20A C20 H20B 107.8 . . ?
C22 C21 C20 107.8(7) . . ?
C22 C21 C26 109.4(7) . . ?
C20 C21 C26 108.8(7) . . ?
C22 C21 H21 110.3 . . ?
C20 C21 H21 110.3 . . ?
C26 C21 H21 110.3 . . ?
C21 C22 C23 112.6(7) . . ?
C21 C22 H22A 109.1 . . ?
C23 C22 H22A 109.1 . . ?
C21 C22 H22B 109.1 . . ?
C23 C22 H22B 109.1 . . ?
H22A C22 H22B 107.8 . . ?
C24 C23 C22 108.8(7) . . ?
C24 C23 C19 108.6(7) . . ?
C22 C23 C19 109.1(7) . . ?
C24 C23 H23 110.1 . . ?
C22 C23 H23 110.1 . . ?
C19 C23 H23 110.1 . . ?
C25 C24 C23 112.2(7) . . ?
C25 C24 H24A 109.2 . . ?
C23 C24 H24A 109.2 . . ?
C25 C24 H24B 109.2 . . ?
C23 C24 H24B 109.2 . . ?
H24A C24 H24B 107.9 . . ?
C24 C25 C26 110.2(9) . . ?
C24 C25 C18 109.6(7) . . ?
C26 C25 C18 108.0(7) . . ?
C24 C25 H25 109.7 . . ?
C26 C25 H25 109.7 . . ?
C18 C25 H25 109.7 . . ?
C25 C26 C21 109.7(7) . . ?
C25 C26 H26A 109.7 . . ?
C21 C26 H26A 109.7 . . ?
C25 C26 H26B 109.7 . . ?
C21 C26 H26B 109.7 . . ?
H26A C26 H26B 108.2 . . ?
C33 C31 H31A 109.5 . . ?
C33 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C33 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C33 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C32 C33 C34 111.6(5) . . ?
C32 C33 C31 107.9(6) . . ?
C34 C33 C31 109.4(6) . . ?
C32 C33 H33 109.3 . . ?
C34 C33 H33 109.3 . . ?
C31 C33 H33 109.3 . . ?
N3 C34 C35 107.9(4) . . ?
N3 C34 C33 124.1(5) . . ?
C35 C34 C33 127.8(5) . . ?
C34 C35 C36 106.2(5) . . ?
C34 C35 H35 126.9 . . ?
C36 C35 H35 126.9 . . ?
N4 C36 C35 109.9(4) . . ?
N4 C36 C37 122.7(4) . . ?
C35 C36 C37 127.4(5) . . ?
C36 C37 C40 110.5(5) . . ?
C36 C37 C38 112.4(4) . . ?
C40 C37 C38 110.1(7) . . ?
C36 C37 C39 108.8(5) . . ?
C40 C37 C39 107.5(6) . . ?
C38 C37 C39 107.3(6) . . ?
C37 C38 C45 111.5(5) . . ?
C37 C38 Yb1 109.9(4) . . ?
C45 C38 Yb1 138.2(5) . . ?
C37 C38 H38A 109.3 . . ?
C45 C38 H38A 109.3 . . ?
Yb1 C38 H38A 50.1 . . ?
C37 C38 H38B 109.3 . . ?
C45 C38 H38B 109.3 . . ?
Yb1 C38 H38B 60.5 . . ?
H38A C38 H38B 108.0 . . ?
C37 C39 C43 108.4(7) . . ?
C37 C39 H39A 110.0 . . ?
C43 C39 H39A 110.0 . . ?
C37 C39 H39B 110.0 . . ?
C43 C39 H39B 110.0 . . ?
H39A C39 H39B 108.4 . . ?
C37 C40 C41 111.1(6) . . ?
C37 C40 H40A 109.4 . . ?
C41 C40 H40A 109.4 . . ?
C37 C40 H40B 109.4 . . ?
C41 C40 H40B 109.4 . . ?
H40A C40 H40B 108.0 . . ?
C42 C41 C40 106.6(9) . . ?
C42 C41 C46 109.4(8) . . ?
C40 C41 C46 108.8(8) . . ?
C42 C41 H41 110.6 . . ?
C40 C41 H41 110.6 . . ?
C46 C41 H41 110.6 . . ?
C43 C42 C41 112.5(7) . . ?
C43 C42 H42A 109.1 . . ?
C41 C42 H42A 109.1 . . ?
C43 C42 H42B 109.1 . . ?
C41 C42 H42B 109.1 . . ?
H42A C42 H42B 107.8 . . ?
C42 C43 C44 110.6(10) . . ?
C42 C43 C39 112.5(8) . . ?
C44 C43 C39 105.7(8) . . ?
C42 C43 H43 109.3 . . ?
C44 C43 H43 109.3 . . ?
C39 C43 H43 109.3 . . ?
C43 C44 C45 111.0(8) . . ?
C43 C44 H44A 109.4 . . ?
C45 C44 H44A 109.4 . . ?
C43 C44 H44B 109.4 . . ?
C45 C44 H44B 109.4 . . ?
H44A C44 H44B 108.0 . . ?
C46 C45 C44 112.6(8) . . ?
C46 C45 C38 104.9(9) . . ?
C44 C45 C38 108.5(7) . . ?
C46 C45 H45 110.2 . . ?
C44 C45 H45 110.2 . . ?
C38 C45 H45 110.2 . . ?
C45 C46 C41 110.2(8) . . ?
C45 C46 H46A 109.6 . . ?
C41 C46 H46A 109.6 . . ?
C45 C46 H46B 109.6 . . ?
C41 C46 H46B 109.6 . . ?
H46A C46 H46B 108.1 . . ?
C53 C51 H51A 109.5 . . ?
C53 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C53 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C53 C52 H52A 109.5 . . ?
C53 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C53 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C52 C53 C54 110.2(7) . . ?
C52 C53 C51 112.3(8) . . ?
C54 C53 C51 109.8(7) . . ?
C52 C53 H53 108.2 . . ?
C54 C53 H53 108.2 . . ?
C51 C53 H53 108.2 . . ?
N5 C54 C55 107.1(5) . . ?
N5 C54 C53 124.0(5) . . ?
C55 C54 C53 128.8(5) . . ?
C54 C55 C56 106.3(5) . . ?
C54 C55 H55 126.9 . . ?
C56 C55 H55 126.9 . . ?
N6 C56 C55 109.7(5) . . ?
N6 C56 C57 122.4(5) . . ?
C55 C56 C57 127.9(5) . . ?
C56 C57 C58 111.5(5) . . ?
C56 C57 C60 110.7(5) . . ?
C58 C57 C60 112.4(6) . . ?
C56 C57 C59 108.6(6) . . ?
C58 C57 C59 106.8(6) . . ?
C60 C57 C59 106.5(6) . . ?
C57 C58 C63 110.2(6) . . ?
C57 C58 Yb1 110.8(4) . . ?
C63 C58 Yb1 138.1(4) . . ?
C57 C58 H58A 109.6 . . ?
C63 C58 H58A 109.6 . . ?
Yb1 C58 H58A 63.6 . . ?
C57 C58 H58B 109.6 . . ?
C63 C58 H58B 109.6 . . ?
Yb1 C58 H58B 47.0 . . ?
H58A C58 H58B 108.1 . . ?
C65 C59 C57 109.3(8) . . ?
C65 C59 H59A 109.8 . . ?
C57 C59 H59A 109.8 . . ?
C65 C59 H59B 109.8 . . ?
C57 C59 H59B 109.8 . . ?
H59A C59 H59B 108.3 . . ?
C57 C60 C61 110.5(6) . . ?
C57 C60 H60A 109.6 . . ?
C61 C60 H60A 109.6 . . ?
C57 C60 H60B 109.6 . . ?
C61 C60 H60B 109.6 . . ?
H60A C60 H60B 108.1 . . ?
C66 C61 C62 111.7(8) . . ?
C66 C61 C60 107.4(9) . . ?
C62 C61 C60 106.3(7) . . ?
C66 C61 H61 110.5 . . ?
C62 C61 H61 110.5 . . ?
C60 C61 H61 110.5 . . ?
C63 C62 C61 109.1(8) . . ?
C63 C62 H62A 109.9 . . ?
C61 C62 H62A 109.9 . . ?
C63 C62 H62B 109.9 . . ?
C61 C62 H62B 109.9 . . ?
H62A C62 H62B 108.3 . . ?
C64 C63 C62 110.7(8) . . ?
C64 C63 C58 108.1(8) . . ?
C62 C63 C58 107.2(6) . . ?
C64 C63 H63 110.3 . . ?
C62 C63 H63 110.3 . . ?
C58 C63 H63 110.3 . . ?
C63 C64 C65 114.4(9) . . ?
C63 C64 H64A 108.7 . . ?
C65 C64 H64A 108.7 . . ?
C63 C64 H64B 108.7 . . ?
C65 C64 H64B 108.7 . . ?
H64A C64 H64B 107.6 . . ?
C66 C65 C64 106.9(11) . . ?
C66 C65 C59 112.1(10) . . ?
C64 C65 C59 108.2(9) . . ?
C66 C65 H65 109.9 . . ?
C64 C65 H65 109.9 . . ?
C59 C65 H65 109.9 . . ?
C65 C66 C61 112.1(8) . . ?
C65 C66 H66A 109.2 . . ?
C61 C66 H66A 109.2 . . ?
C65 C66 H66B 109.2 . . ?
C61 C66 H66B 109.2 . . ?
H66A C66 H66B 107.9 . . ?
N5 B1 N1 109.5(4) . . ?
N5 B1 N3 110.0(4) . . ?
N1 B1 N3 111.9(4) . . ?
N5 B1 H1B1 113(3) . . ?
N1 B1 H1B1 103(3) . . ?
N3 B1 H1B1 109(3) . . ?
C14 N1 N2 108.3(4) . . ?
C14 N1 B1 128.4(4) . . ?
N2 N1 B1 119.0(4) . . ?
C16 N2 N1 107.5(5) . . ?
C16 N2 Yb1 134.5(4) . . ?
N1 N2 Yb1 109.5(3) . . ?
C34 N3 N4 109.0(4) . . ?
C34 N3 B1 129.3(4) . . ?
N4 N3 B1 121.7(4) . . ?
C36 N4 N3 106.9(4) . . ?
C36 N4 Yb1 135.9(3) . . ?
N3 N4 Yb1 117.1(3) . . ?
C54 N5 N6 109.9(4) . . ?
C54 N5 B1 128.6(4) . . ?
N6 N5 B1 121.5(4) . . ?
C56 N6 N5 106.9(4) . . ?
C56 N6 Yb1 134.8(4) . . ?
N5 N6 Yb1 116.8(3) . . ?
N4 Yb1 N6 76.19(15) . . ?
N4 Yb1 N2 90.18(15) . . ?
N6 Yb1 N2 70.34(16) . . ?
N4 Yb1 C2 120.8(2) . . ?
N6 Yb1 C2 162.6(2) . . ?
N2 Yb1 C2 110.8(2) . . ?
N4 Yb1 C3 102.4(2) . . ?
N6 Yb1 C3 162.2(2) . . ?
N2 Yb1 C3 92.0(2) . . ?
C2 Yb1 C3 27.7(2) . . ?
N4 Yb1 C1 134.4(2) . . ?
N6 Yb1 C1 135.22(19) . . ?
N2 Yb1 C1 127.6(2) . . ?
C2 Yb1 C1 30.1(2) . . ?
C3 Yb1 C1 57.8(2) . . ?
N4 Yb1 C58 116.86(17) . . ?
N6 Yb1 C58 58.91(15) . . ?
N2 Yb1 C58 110.83(19) . . ?
C2 Yb1 C58 106.3(2) . . ?
C3 Yb1 C58 133.5(2) . . ?
C1 Yb1 C58 76.6(2) . . ?
N4 Yb1 C38 58.90(15) . . ?
N6 Yb1 C38 114.7(2) . . ?
N2 Yb1 C38 143.61(19) . . ?
C2 Yb1 C38 75.3(3) . . ?
C3 Yb1 C38 78.0(3) . . ?
C1 Yb1 C38 76.1(2) . . ?
C58 Yb1 C38 100.9(2) . . ?

_refine_diff_density_max         2.010
_refine_diff_density_min         -1.159
_refine_diff_density_rms         0.112



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: pentane'
_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_6
_database_code_depnum_ccdc_archive 'CCDC 2080815'
loop_
_audit_author_name
_audit_author_address
'Jianhua Cheng'
;CIAC, CAS
China
;
_audit_update_record             
;
2021-04-28 deposited with the CCDC.	2021-09-01 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(CHCCMe2)(THF)]'
_chemical_melting_point          ?
_chemical_formula_moiety         'C57 H85 B N6 O Yb [+ THF]'
_chemical_formula_sum            'C57 H85 B N6 O Yb'
_chemical_formula_weight         1054.15

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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.6830(8)
_cell_length_b                   28.2930(13)
_cell_length_c                   15.3100(8)
_cell_angle_alpha                90
_cell_angle_beta                 98.479(2)
_cell_angle_gamma                90
_cell_volume                     5862.2(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9601
_cell_measurement_theta_min      2.16
_cell_measurement_theta_max      30.29

_exptl_crystal_description       Block
_exptl_crystal_colour            Red-orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_F_000             2208
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    1.635
_shelx_estimated_absorpt_T_min   0.736
_shelx_estimated_absorpt_T_max   0.803
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.728
_exptl_absorpt_correction_T_max  0.795
_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            155241
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             10236
_reflns_number_gt                9140
_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)+(0.0265P)²+19.9128P] 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         10236
_refine_ls_number_parameters     604
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0386
_refine_ls_wR_factor_ref         0.0939
_refine_ls_wR_factor_gt          0.0903
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_restrained_S_all      1.119
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.001

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 0.4807(3) 0.71092(18) 0.4888(3) 0.0368(10) Uani 1 1 d D . . . .
C2 C 0.5069(4) 0.74974(19) 0.4694(3) 0.0437(12) Uani 1 1 d . . . . .
C3 C 0.5415(4) 0.7935(2) 0.4514(4) 0.0589(15) Uani 1 1 d . . . . .
C4 C 0.5048(7) 0.8377(2) 0.4894(5) 0.090(2) Uani 1 1 d . . . . .
H4A H 0.538590 0.865075 0.468689 0.135 Uiso 1 1 calc R U . . .
H4B H 0.433435 0.840624 0.470462 0.135 Uiso 1 1 calc R U . . .
H4C H 0.518213 0.836179 0.554040 0.135 Uiso 1 1 calc R U . . .
C5 C 0.6158(5) 0.8002(3) 0.3902(4) 0.083(2) Uani 1 1 d . . . . .
H5A H 0.630940 0.833895 0.386166 0.124 Uiso 1 1 calc R U . . .
H5B H 0.676317 0.782870 0.412779 0.124 Uiso 1 1 calc R U . . .
H5C H 0.588949 0.788184 0.331515 0.124 Uiso 1 1 calc R U . . .
C6 C 0.453(2) 0.7066(10) 0.8053(8) 0.109(6) Uani 0.383(16) 1 d D . P A 2
H6A H 0.518492 0.715340 0.837258 0.130 Uiso 0.383(16) 1 calc R U P A 2
H6B H 0.442944 0.672281 0.812715 0.130 Uiso 0.383(16) 1 calc R U P A 2
C7 C 0.3756(19) 0.7331(7) 0.8408(13) 0.109(6) Uani 0.383(16) 1 d D . P A 2
H7A H 0.387733 0.733857 0.906169 0.130 Uiso 0.383(16) 1 calc R U P A 2
H7B H 0.309401 0.719438 0.820934 0.130 Uiso 0.383(16) 1 calc R U P A 2
C8 C 0.385(2) 0.7820(6) 0.8019(13) 0.109(6) Uani 0.383(16) 1 d D . P A 2
H8A H 0.431204 0.802284 0.841721 0.130 Uiso 0.383(16) 1 calc R U P A 2
H8B H 0.320583 0.797973 0.788070 0.130 Uiso 0.383(16) 1 calc R U P A 2
C9 C 0.428(2) 0.7690(4) 0.7174(12) 0.109(6) Uani 0.383(16) 1 d D . P A 2
H9A H 0.381587 0.778858 0.664993 0.130 Uiso 0.383(16) 1 calc R U P A 2
H9B H 0.491108 0.786323 0.716530 0.130 Uiso 0.383(16) 1 calc R U P A 2
C6' C 0.4284(16) 0.7143(4) 0.8024(7) 0.101(3) Uani 0.617(16) 1 d D . P A 1
H6'1 H 0.491246 0.709092 0.842308 0.122 Uiso 0.617(16) 1 calc R U P A 1
H6'2 H 0.384051 0.687210 0.808381 0.122 Uiso 0.617(16) 1 calc R U P A 1
C7' C 0.3805(13) 0.7599(4) 0.8264(7) 0.101(3) Uani 0.617(16) 1 d D . P A 1
H7'1 H 0.419416 0.774697 0.878952 0.122 Uiso 0.617(16) 1 calc R U P A 1
H7'2 H 0.312442 0.754146 0.838487 0.122 Uiso 0.617(16) 1 calc R U P A 1
C8' C 0.3801(13) 0.7910(3) 0.7451(7) 0.101(3) Uani 0.617(16) 1 d D . P A 1
H8'1 H 0.311273 0.799397 0.720572 0.122 Uiso 0.617(16) 1 calc R U P A 1
H8'2 H 0.416933 0.820519 0.761617 0.122 Uiso 0.617(16) 1 calc R U P A 1
C9' C 0.4258(14) 0.7656(3) 0.6794(8) 0.101(3) Uani 0.617(16) 1 d D . P A 1
H9'1 H 0.380648 0.764560 0.622596 0.122 Uiso 0.617(16) 1 calc R U P A 1
H9'2 H 0.487701 0.781512 0.669554 0.122 Uiso 0.617(16) 1 calc R U P A 1
C11 C 0.3804(5) 0.50629(19) 0.9171(4) 0.0580(15) Uani 1 1 d . . . . .
H11A H 0.393739 0.494681 0.977953 0.087 Uiso 1 1 calc R U . . .
H11B H 0.312317 0.498430 0.891738 0.087 Uiso 1 1 calc R U . . .
H11C H 0.426233 0.491385 0.881915 0.087 Uiso 1 1 calc R U . . .
C12 C 0.3265(5) 0.5834(2) 0.9744(4) 0.0716(19) Uani 1 1 d . . . . .
H12A H 0.340006 0.570552 1.034363 0.107 Uiso 1 1 calc R U . . .
H12B H 0.339018 0.617546 0.976066 0.107 Uiso 1 1 calc R U . . .
H12C H 0.257358 0.577502 0.949826 0.107 Uiso 1 1 calc R U . . .
C13 C 0.3941(4) 0.55950(16) 0.9163(3) 0.0420(11) Uani 1 1 d . . . . .
H13 H 0.464141 0.566774 0.941312 0.050 Uiso 1 1 calc R U . . .
C14 C 0.3743(4) 0.57888(15) 0.8241(3) 0.0388(11) Uani 1 1 d . . . . .
C15 C 0.2852(4) 0.58940(17) 0.7747(3) 0.0423(11) Uani 1 1 d . . . . .
H15 H 0.221699 0.585793 0.791945 0.051 Uiso 1 1 calc R U . . .
C16 C 0.3063(3) 0.60652(15) 0.6937(3) 0.0359(10) Uani 1 1 d . . . . .
C17 C 0.2350(3) 0.62186(16) 0.6147(3) 0.0386(10) Uani 1 1 d . . . . .
C18 C 0.1829(4) 0.66796(18) 0.6339(3) 0.0476(12) Uani 1 1 d . . . . .
H18A H 0.232592 0.693252 0.648449 0.057 Uiso 1 1 calc R U . . .
H18B H 0.147925 0.663406 0.685424 0.057 Uiso 1 1 calc R U . . .
C19 C 0.1556(4) 0.58353(18) 0.5912(4) 0.0503(13) Uani 1 1 d . . . . .
H19A H 0.187612 0.553544 0.577800 0.060 Uiso 1 1 calc R U . . .
H19B H 0.120510 0.578019 0.642373 0.060 Uiso 1 1 calc R U . . .
C20 C 0.2872(4) 0.6303(2) 0.5338(3) 0.0460(12) Uani 1 1 d . . . . .
H20A H 0.321732 0.601092 0.520086 0.055 Uiso 1 1 calc R U . . .
H20B H 0.337153 0.655588 0.547199 0.055 Uiso 1 1 calc R U . . .
C21 C 0.2118(4) 0.6448(2) 0.4526(3) 0.0497(13) Uani 1 1 d . . . . .
H21 H 0.246843 0.649719 0.400487 0.060 Uiso 1 1 calc R U . . .
C22 C 0.1629(4) 0.6904(2) 0.4743(4) 0.0524(13) Uani 1 1 d . . . . .
H22A H 0.115746 0.700889 0.422650 0.063 Uiso 1 1 calc R U . . .
H22B H 0.213546 0.715331 0.488332 0.063 Uiso 1 1 calc R U . . .
C23 C 0.1083(4) 0.68289(19) 0.5532(4) 0.0498(13) Uani 1 1 d . . . . .
H23 H 0.075390 0.713021 0.566684 0.060 Uiso 1 1 calc R U . . .
C24 C 0.0311(4) 0.6444(2) 0.5328(4) 0.0563(14) Uani 1 1 d . . . . .
H24A H -0.018279 0.653952 0.481970 0.068 Uiso 1 1 calc R U . . .
H24B H -0.003746 0.639507 0.584386 0.068 Uiso 1 1 calc R U . . .
C25 C 0.0811(4) 0.59841(19) 0.5112(4) 0.0545(13) Uani 1 1 d . . . . .
H25 H 0.030025 0.573132 0.497516 0.065 Uiso 1 1 calc R U . . .
C26 C 0.1341(4) 0.6057(2) 0.4320(4) 0.0593(15) Uani 1 1 d . . . . .
H26A H 0.085945 0.614789 0.379998 0.071 Uiso 1 1 calc R U . . .
H26B H 0.166548 0.575968 0.418118 0.071 Uiso 1 1 calc R U . . .
C31 C 0.5788(7) 0.6495(2) 1.0300(4) 0.083(2) Uani 1 1 d . . . . .
H31A H 0.568853 0.635814 1.086806 0.125 Uiso 1 1 calc R U . . .
H31B H 0.603200 0.681943 1.039014 0.125 Uiso 1 1 calc R U . . .
H31C H 0.515961 0.649636 0.989904 0.125 Uiso 1 1 calc R U . . .
C32 C 0.7520(6) 0.6162(3) 1.0521(4) 0.091(3) Uani 1 1 d . . . . .
H32A H 0.739882 0.602737 1.108448 0.137 Uiso 1 1 calc R U . . .
H32B H 0.797793 0.595852 1.025836 0.137 Uiso 1 1 calc R U . . .
H32C H 0.780922 0.647807 1.062155 0.137 Uiso 1 1 calc R U . . .
C33 C 0.6547(5) 0.61980(19) 0.9895(3) 0.0560(15) Uani 1 1 d . . . . .
H33 H 0.627383 0.587185 0.978833 0.067 Uiso 1 1 calc R U . . .
C34 C 0.6707(4) 0.64051(17) 0.9018(3) 0.0430(11) Uani 1 1 d . . . . .
C35 C 0.7297(4) 0.67796(17) 0.8861(3) 0.0443(12) Uani 1 1 d . . . . .
H35 H 0.773613 0.695026 0.928568 0.053 Uiso 1 1 calc R U . . .
C36 C 0.7120(4) 0.68588(15) 0.7952(3) 0.0359(10) Uani 1 1 d . . . . .
C37 C 0.7619(3) 0.72011(15) 0.7406(3) 0.0336(9) Uani 1 1 d . . . . .
C38 C 0.7103(3) 0.72330(16) 0.6449(3) 0.0376(10) Uani 1 1 d . . . . .
H38A H 0.708043 0.691557 0.617525 0.045 Uiso 1 1 calc R U . . .
H38B H 0.641491 0.734286 0.644209 0.045 Uiso 1 1 calc R U . . .
C39 C 0.8689(4) 0.70248(18) 0.7394(3) 0.0441(11) Uani 1 1 d . . . . .
H39A H 0.904122 0.700424 0.800625 0.053 Uiso 1 1 calc R U . . .
H39B H 0.867415 0.670516 0.712944 0.053 Uiso 1 1 calc R U . . .
C40 C 0.7670(4) 0.76936(16) 0.7826(3) 0.0439(11) Uani 1 1 d . . . . .
H40A H 0.801336 0.767538 0.844104 0.053 Uiso 1 1 calc R U . . .
H40B H 0.699364 0.781437 0.783863 0.053 Uiso 1 1 calc R U . . .
C41 C 0.8232(5) 0.80325(18) 0.7287(3) 0.0536(14) Uani 1 1 d . . . . .
H41 H 0.826553 0.835341 0.756393 0.064 Uiso 1 1 calc R U . . .
C42 C 0.9280(4) 0.7845(2) 0.7277(4) 0.0615(16) Uani 1 1 d . . . . .
H42A H 0.964761 0.806449 0.694027 0.074 Uiso 1 1 calc R U . . .
H42B H 0.963359 0.782578 0.788846 0.074 Uiso 1 1 calc R U . . .
C43 C 0.9236(4) 0.7365(2) 0.6858(3) 0.0519(13) Uani 1 1 d . . . . .
H43 H 0.992272 0.724597 0.685083 0.062 Uiso 1 1 calc R U . . .
C44 C 0.8704(4) 0.7398(2) 0.5918(3) 0.0520(13) Uani 1 1 d . . . . .
H44A H 0.869221 0.708370 0.563286 0.062 Uiso 1 1 calc R U . . .
H44B H 0.906287 0.761891 0.557565 0.062 Uiso 1 1 calc R U . . .
C45 C 0.7646(4) 0.75739(18) 0.5915(3) 0.0447(11) Uani 1 1 d . . . . .
H45 H 0.729585 0.759439 0.529487 0.054 Uiso 1 1 calc R U . . .
C46 C 0.7683(5) 0.80625(18) 0.6352(4) 0.0562(14) Uani 1 1 d . . . . .
H46A H 0.802269 0.828874 0.600514 0.067 Uiso 1 1 calc R U . . .
H46B H 0.700303 0.817871 0.636407 0.067 Uiso 1 1 calc R U . . .
C51 C 0.7670(4) 0.5114(2) 0.8649(3) 0.0539(14) Uani 1 1 d . . . . .
H51A H 0.784800 0.491182 0.916822 0.081 Uiso 1 1 calc R U . . .
H51B H 0.825379 0.516787 0.836144 0.081 Uiso 1 1 calc R U . . .
H51C H 0.742152 0.541743 0.883374 0.081 Uiso 1 1 calc R U . . .
C52 C 0.7226(5) 0.43870(19) 0.7753(4) 0.0564(14) Uani 1 1 d . . . . .
H52A H 0.741862 0.420003 0.828918 0.085 Uiso 1 1 calc R U . . .
H52B H 0.669480 0.422437 0.736843 0.085 Uiso 1 1 calc R U . . .
H52C H 0.779723 0.442508 0.744038 0.085 Uiso 1 1 calc R U . . .
C53 C 0.6866(3) 0.48714(16) 0.8001(3) 0.0388(10) Uani 1 1 d . . . . .
H53 H 0.627323 0.482520 0.830307 0.047 Uiso 1 1 calc R U . . .
C54 C 0.6564(3) 0.51681(14) 0.7189(3) 0.0320(9) Uani 1 1 d . . . . .
C55 C 0.6805(4) 0.51119(16) 0.6357(3) 0.0399(11) Uani 1 1 d . . . . .
H55 H 0.718548 0.486356 0.616064 0.048 Uiso 1 1 calc R U . . .
C56 C 0.6380(3) 0.54911(14) 0.5856(3) 0.0318(9) Uani 1 1 d . . . . .
C57 C 0.6450(3) 0.56164(15) 0.4907(3) 0.0326(9) Uani 1 1 d . . . . .
C58 C 0.7464(6) 0.5828(3) 0.4850(4) 0.096(3) Uani 1 1 d . . . . .
H58A H 0.798622 0.560068 0.508648 0.115 Uiso 1 1 calc R U . . .
H58B H 0.755598 0.611949 0.521125 0.115 Uiso 1 1 calc R U . . .
C59 C 0.5673(6) 0.5962(3) 0.4523(4) 0.088(3) Uani 1 1 d . . . . .
H59A H 0.573832 0.625609 0.487774 0.106 Uiso 1 1 calc R U . . .
H59B H 0.501082 0.582712 0.455214 0.106 Uiso 1 1 calc R U . . .
C60 C 0.6311(5) 0.51765(19) 0.4325(3) 0.0610(16) Uani 1 1 d . . . . .
H60A H 0.564570 0.504236 0.434070 0.073 Uiso 1 1 calc R U . . .
H60B H 0.680649 0.493514 0.455569 0.073 Uiso 1 1 calc R U . . .
C61 C 0.6427(6) 0.5299(2) 0.3368(4) 0.0704(19) Uani 1 1 d . . . . .
H61 H 0.634643 0.500521 0.300101 0.085 Uiso 1 1 calc R U . . .
C62 C 0.7416(6) 0.5505(3) 0.3328(4) 0.085(2) Uani 1 1 d . . . . .
H62A H 0.748178 0.557889 0.270768 0.102 Uiso 1 1 calc R U . . .
H62B H 0.793297 0.527169 0.355140 0.102 Uiso 1 1 calc R U . . .
C63 C 0.7557(6) 0.5947(4) 0.3875(4) 0.101(3) Uani 1 1 d . . . . .
H63 H 0.822164 0.608638 0.383970 0.121 Uiso 1 1 calc R U . . .
C64 C 0.6754(9) 0.6297(2) 0.3527(4) 0.111(4) Uani 1 1 d . . . . .
H64A H 0.682325 0.658706 0.389230 0.133 Uiso 1 1 calc R U . . .
H64B H 0.681745 0.638535 0.291228 0.133 Uiso 1 1 calc R U . . .
C65 C 0.5767(7) 0.6080(3) 0.3554(4) 0.090(3) Uani 1 1 d . . . . .
H65 H 0.523610 0.630761 0.331323 0.108 Uiso 1 1 calc R U . . .
C66 C 0.5667(5) 0.5639(3) 0.3019(4) 0.078(2) Uani 1 1 d . . . . .
H66A H 0.500587 0.549932 0.302939 0.094 Uiso 1 1 calc R U . . .
H66B H 0.573052 0.571429 0.239818 0.094 Uiso 1 1 calc R U . . .
B1 B 0.5596(4) 0.58020(17) 0.7969(3) 0.0324(10) Uani 1 1 d . . . . .
N1 N 0.4475(3) 0.58939(12) 0.7750(2) 0.0323(8) Uani 1 1 d . . . . .
N2 N 0.4048(3) 0.60726(12) 0.6944(2) 0.0335(8) Uani 1 1 d . . . . .
N3 N 0.6195(3) 0.62656(12) 0.8233(2) 0.0360(8) Uani 1 1 d . . . . .
N4 N 0.6449(3) 0.65548(12) 0.7571(2) 0.0327(8) Uani 1 1 d . . . . .
N5 N 0.6012(3) 0.55684(12) 0.7183(2) 0.0299(7) Uani 1 1 d . . . . .
N6 N 0.5904(3) 0.57720(12) 0.6356(2) 0.0303(8) Uani 1 1 d . . . . .
O1 O 0.4468(3) 0.71816(11) 0.7123(2) 0.0594(11) Uani 1 1 d D . . . .
Yb1 Yb 0.51866(2) 0.65749(2) 0.62555(2) 0.02895(7) Uani 1 1 d . . . . .
H1B1 H 0.574(3) 0.5572(15) 0.854(3) 0.030(11) Uiso 1 1 d . . . . .
H1 H 0.423(3) 0.6963(18) 0.452(3) 0.065(17) Uiso 1 1 d 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 1.206(7) . ?
C1 Yb1 2.573(5) . ?
C2 C3 1.367(8) . ?
C3 C5 1.493(9) . ?
C3 C4 1.497(9) . ?
C6 O1 1.452(9) . ?
C6 C7 1.462(10) . ?
C7 C8 1.522(10) . ?
C8 C9 1.543(10) . ?
C9 O1 1.464(9) . ?
C6' O1 1.442(7) . ?
C6' C7' 1.517(9) . ?
C7' C8' 1.522(8) . ?
C8' C9' 1.452(8) . ?
C9' O1 1.446(7) . ?
C11 C13 1.517(7) . ?
C12 C13 1.531(7) . ?
C13 C14 1.502(6) . ?
C14 C15 1.369(7) . ?
C14 N1 1.371(5) . ?
C15 C16 1.400(6) . ?
C16 N2 1.347(6) . ?
C16 C17 1.502(6) . ?
C17 C18 1.535(6) . ?
C17 C20 1.537(6) . ?
C17 C19 1.540(7) . ?
C18 C23 1.541(7) . ?
C19 C25 1.532(8) . ?
C20 C21 1.548(7) . ?
C21 C22 1.513(7) . ?
C21 C26 1.533(8) . ?
C22 C23 1.525(7) . ?
C23 C24 1.518(8) . ?
C24 C25 1.528(8) . ?
C25 C26 1.516(8) . ?
C31 C33 1.535(9) . ?
C32 C33 1.525(9) . ?
C33 C34 1.511(6) . ?
C34 N3 1.357(6) . ?
C34 C35 1.374(7) . ?
C35 C36 1.394(6) . ?
C36 N4 1.329(6) . ?
C36 C37 1.507(6) . ?
C37 C40 1.531(6) . ?
C37 C38 1.532(6) . ?
C37 C39 1.549(7) . ?
C38 C45 1.527(6) . ?
C38 Yb1 3.194(4) . ?
C39 C43 1.529(7) . ?
C40 C41 1.541(6) . ?
C41 C46 1.518(8) . ?
C41 C42 1.531(9) . ?
C42 C43 1.501(8) . ?
C43 C44 1.517(7) . ?
C44 C45 1.530(7) . ?
C45 C46 1.534(7) . ?
C51 C53 1.531(7) . ?
C52 C53 1.523(7) . ?
C53 C54 1.506(6) . ?
C54 N5 1.361(5) . ?
C54 C55 1.371(6) . ?
C55 C56 1.395(6) . ?
C56 N6 1.337(5) . ?
C56 C57 1.513(6) . ?
C57 C59 1.499(7) . ?
C57 C60 1.526(6) . ?
C57 C58 1.526(7) . ?
C58 C63 1.552(8) . ?
C59 C65 1.544(7) . ?
C60 C61 1.537(7) . ?
C61 C66 1.458(10) . ?
C61 C62 1.482(10) . ?
C62 C63 1.503(11) . ?
C63 C64 1.517(13) . ?
C64 C65 1.490(12) . ?
C65 C66 1.487(10) . ?
B1 N1 1.542(6) . ?
B1 N5 1.553(6) . ?
B1 N3 1.568(6) . ?
N1 N2 1.381(5) . ?
N2 Yb1 2.458(3) . ?
N3 N4 1.387(5) . ?
N4 Yb1 2.453(4) . ?
N5 N6 1.379(4) . ?
N6 Yb1 2.471(3) . ?
O1 Yb1 2.462(3) . ?

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 Yb1 134.8(4) . . ?
C1 C2 C3 176.4(5) . . ?
C2 C3 C5 122.0(6) . . ?
C2 C3 C4 122.1(6) . . ?
C5 C3 C4 115.9(6) . . ?
O1 C6 C7 108.1(13) . . ?
C6 C7 C8 102.1(17) . . ?
C7 C8 C9 100.2(14) . . ?
O1 C9 C8 111.7(12) . . ?
O1 C6' C7' 108.0(6) . . ?
C6' C7' C8' 104.1(7) . . ?
C9' C8' C7' 109.3(7) . . ?
O1 C9' C8' 107.5(6) . . ?
C14 C13 C11 111.3(4) . . ?
C14 C13 C12 110.1(4) . . ?
C11 C13 C12 110.4(4) . . ?
C15 C14 N1 108.3(4) . . ?
C15 C14 C13 128.4(4) . . ?
N1 C14 C13 123.3(4) . . ?
C14 C15 C16 106.3(4) . . ?
N2 C16 C15 109.6(4) . . ?
N2 C16 C17 122.2(4) . . ?
C15 C16 C17 128.2(4) . . ?
C16 C17 C18 110.9(4) . . ?
C16 C17 C20 111.7(4) . . ?
C18 C17 C20 107.8(4) . . ?
C16 C17 C19 109.7(4) . . ?
C18 C17 C19 108.2(4) . . ?
C20 C17 C19 108.5(4) . . ?
C17 C18 C23 110.5(4) . . ?
C25 C19 C17 110.9(4) . . ?
C17 C20 C21 110.7(4) . . ?
C22 C21 C26 110.1(4) . . ?
C22 C21 C20 108.3(4) . . ?
C26 C21 C20 109.5(4) . . ?
C21 C22 C23 109.8(4) . . ?
C24 C23 C22 110.2(5) . . ?
C24 C23 C18 109.0(4) . . ?
C22 C23 C18 109.2(4) . . ?
C23 C24 C25 109.6(4) . . ?
C26 C25 C24 109.8(5) . . ?
C26 C25 C19 109.6(4) . . ?
C24 C25 C19 109.1(5) . . ?
C25 C26 C21 109.5(4) . . ?
C34 C33 C32 110.9(5) . . ?
C34 C33 C31 110.0(5) . . ?
C32 C33 C31 111.3(5) . . ?
N3 C34 C35 108.0(4) . . ?
N3 C34 C33 123.4(4) . . ?
C35 C34 C33 128.4(4) . . ?
C34 C35 C36 106.2(4) . . ?
N4 C36 C35 110.0(4) . . ?
N4 C36 C37 120.8(4) . . ?
C35 C36 C37 129.1(4) . . ?
C36 C37 C40 110.4(3) . . ?
C36 C37 C38 112.7(4) . . ?
C40 C37 C38 109.5(4) . . ?
C36 C37 C39 107.8(4) . . ?
C40 C37 C39 108.3(4) . . ?
C38 C37 C39 108.1(4) . . ?
C45 C38 C37 110.9(4) . . ?
C45 C38 Yb1 140.9(3) . . ?
C37 C38 Yb1 108.1(3) . . ?
C43 C39 C37 110.0(4) . . ?
C37 C40 C41 109.7(4) . . ?
C46 C41 C42 110.1(4) . . ?
C46 C41 C40 108.9(4) . . ?
C42 C41 C40 109.4(5) . . ?
C43 C42 C41 109.8(4) . . ?
C42 C43 C44 109.4(5) . . ?
C42 C43 C39 109.4(4) . . ?
C44 C43 C39 110.2(4) . . ?
C43 C44 C45 110.1(4) . . ?
C38 C45 C44 109.2(4) . . ?
C38 C45 C46 108.8(4) . . ?
C44 C45 C46 108.7(5) . . ?
C41 C46 C45 110.0(4) . . ?
C54 C53 C52 110.8(4) . . ?
C54 C53 C51 111.6(4) . . ?
C52 C53 C51 109.7(4) . . ?
N5 C54 C55 107.4(4) . . ?
N5 C54 C53 123.7(4) . . ?
C55 C54 C53 128.9(4) . . ?
C54 C55 C56 106.5(4) . . ?
N6 C56 C55 109.9(4) . . ?
N6 C56 C57 121.1(4) . . ?
C55 C56 C57 128.9(4) . . ?
C59 C57 C56 112.8(4) . . ?
C59 C57 C60 106.4(5) . . ?
C56 C57 C60 110.5(4) . . ?
C59 C57 C58 108.6(6) . . ?
C56 C57 C58 109.5(4) . . ?
C60 C57 C58 108.8(5) . . ?
C57 C58 C63 110.1(5) . . ?
C57 C59 C65 111.2(5) . . ?
C57 C60 C61 110.6(4) . . ?
C66 C61 C62 109.4(5) . . ?
C66 C61 C60 109.2(5) . . ?
C62 C61 C60 110.5(6) . . ?
C61 C62 C63 110.3(5) . . ?
C62 C63 C64 108.7(6) . . ?
C62 C63 C58 109.5(7) . . ?
C64 C63 C58 108.7(7) . . ?
C65 C64 C63 109.5(5) . . ?
C66 C65 C64 109.9(5) . . ?
C66 C65 C59 109.6(6) . . ?
C64 C65 C59 108.7(7) . . ?
C61 C66 C65 110.4(5) . . ?
N1 B1 N5 111.7(3) . . ?
N1 B1 N3 112.3(4) . . ?
N5 B1 N3 108.5(3) . . ?
C14 N1 N2 108.8(4) . . ?
C14 N1 B1 128.9(4) . . ?
N2 N1 B1 122.1(3) . . ?
C16 N2 N1 107.0(3) . . ?
C16 N2 Yb1 134.6(3) . . ?
N1 N2 Yb1 112.6(3) . . ?
C34 N3 N4 108.8(3) . . ?
C34 N3 B1 130.8(4) . . ?
N4 N3 B1 118.9(3) . . ?
C36 N4 N3 107.0(3) . . ?
C36 N4 Yb1 134.7(3) . . ?
N3 N4 Yb1 113.1(3) . . ?
C54 N5 N6 109.8(3) . . ?
C54 N5 B1 128.0(3) . . ?
N6 N5 B1 122.1(3) . . ?
C56 N6 N5 106.4(3) . . ?
C56 N6 Yb1 137.1(3) . . ?
N5 N6 Yb1 115.4(2) . . ?
C6' O1 C9' 110.5(5) . . ?
C6 O1 C9 98.8(12) . . ?
C6' O1 Yb1 127.1(4) . . ?
C9' O1 Yb1 122.2(4) . . ?
C6 O1 Yb1 113.8(8) . . ?
C9 O1 Yb1 143.0(9) . . ?
N4 Yb1 N2 92.76(12) . . ?
N4 Yb1 O1 82.08(13) . . ?
N2 Yb1 O1 80.97(12) . . ?
N4 Yb1 N6 72.67(11) . . ?
N2 Yb1 N6 73.30(11) . . ?
O1 Yb1 N6 142.56(11) . . ?
N4 Yb1 C1 135.65(13) . . ?
N2 Yb1 C1 128.64(13) . . ?
O1 Yb1 C1 88.89(13) . . ?
N6 Yb1 C1 128.44(13) . . ?
N4 Yb1 C38 57.87(11) . . ?
N2 Yb1 C38 149.38(11) . . ?
O1 Yb1 C38 86.05(13) . . ?
N6 Yb1 C38 102.53(12) . . ?
C1 Yb1 C38 78.31(13) . . ?

_refine_diff_density_max         1.218
_refine_diff_density_min         -1.152
_refine_diff_density_rms         0.084


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: THF + 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_2
_database_code_depnum_ccdc_archive 'CCDC 2080812'
loop_
_audit_author_name
_audit_author_address
'Jianhua Cheng'
;CIAC, CAS
China
;
_audit_update_record             
;
2021-04-28 deposited with the CCDC.	2021-09-01 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(H)(THF)]'
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H79 B1 N6 O1 Yb1 [+ 2 x THF]'
_chemical_formula_sum            'C52 H79 B N6 O Yb [+ 2 x THF]'
_chemical_formula_weight         988.06

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                   11.6146(8)
_cell_length_b                   15.7831(14)
_cell_length_c                   16.3212(13)
_cell_angle_alpha                87.388(2)
_cell_angle_beta                 89.036(2)
_cell_angle_gamma                87.359(2)
_cell_volume                     2985.3(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9926
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      29.93

_exptl_crystal_description       Block
_exptl_crystal_colour            Red-brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.099
_exptl_crystal_F_000             1032
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    1.601
_shelx_estimated_absorpt_T_min   0.784
_shelx_estimated_absorpt_T_max   0.844
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.779
_exptl_absorpt_correction_T_max  0.839
_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            82165
_diffrn_reflns_av_unetI/netI     0.0702
_diffrn_reflns_av_R_equivalents  0.1107
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.133
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             10469
_reflns_number_gt                8042
_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)+(0.0484P)²+1.6076P] 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         10469
_refine_ls_number_parameters     543
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0449
_refine_ls_wR_factor_ref         0.1054
_refine_ls_wR_factor_gt          0.0931
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.018
_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
C2 C 0.6131(5) 0.0866(4) 0.0238(4) 0.0582(17) Uani 1 1 d . . . . .
H2A H 0.553268 0.124173 0.049148 0.070 Uiso 1 1 calc R U . . .
H2B H 0.592292 0.026903 0.034271 0.070 Uiso 1 1 calc R U . . .
C3 C 0.6223(6) 0.1066(7) -0.0646(5) 0.101(3) Uani 1 1 d . . . . .
H3A H 0.584136 0.162641 -0.078492 0.122 Uiso 1 1 calc R U . . .
H3B H 0.585156 0.063087 -0.095619 0.122 Uiso 1 1 calc R U . . .
C4 C 0.7475(5) 0.1075(5) -0.0853(4) 0.0671(19) Uani 1 1 d . . . . .
H4A H 0.768260 0.065901 -0.127290 0.081 Uiso 1 1 calc R U . . .
H4B H 0.768391 0.164628 -0.106537 0.081 Uiso 1 1 calc R U . . .
C5 C 0.8076(5) 0.0843(4) -0.0071(3) 0.0548(16) Uani 1 1 d . . . . .
H5A H 0.834156 0.023690 -0.005334 0.066 Uiso 1 1 calc R U . . .
H5B H 0.875209 0.119403 -0.001322 0.066 Uiso 1 1 calc R U . . .
C11 C 0.2062(5) 0.2830(4) 0.1367(4) 0.0635(18) Uani 1 1 d . . . . .
H11A H 0.127277 0.264353 0.144356 0.095 Uiso 1 1 calc R U . . .
H11B H 0.214717 0.335398 0.165594 0.095 Uiso 1 1 calc R U . . .
H11C H 0.222347 0.293477 0.078104 0.095 Uiso 1 1 calc R U . . .
C12 C 0.2729(5) 0.1293(4) 0.1342(4) 0.0595(17) Uani 1 1 d . . . . .
H12A H 0.192044 0.115123 0.141952 0.089 Uiso 1 1 calc R U . . .
H12B H 0.291543 0.133576 0.075373 0.089 Uiso 1 1 calc R U . . .
H12C H 0.322677 0.084808 0.160808 0.089 Uiso 1 1 calc R U . . .
C13 C 0.2919(4) 0.2132(4) 0.1716(3) 0.0451(14) Uani 1 1 d . . . . .
H13 H 0.275377 0.205910 0.231820 0.054 Uiso 1 1 calc R U . . .
C14 C 0.4141(4) 0.2383(3) 0.1616(3) 0.0359(12) Uani 1 1 d . . . . .
C15 C 0.4610(4) 0.3000(4) 0.1101(3) 0.0477(15) Uani 1 1 d . . . . .
H15 H 0.420590 0.338547 0.073239 0.057 Uiso 1 1 calc R U . . .
C16 C 0.5799(4) 0.2944(3) 0.1233(3) 0.0411(13) Uani 1 1 d . . . . .
C17 C 0.6711(5) 0.3507(3) 0.0877(4) 0.0500(15) Uani 1 1 d D . . . .
C18 C 0.6302(11) 0.4442(6) 0.0938(11) 0.091(2) Uani 0.573(9) 1 d D . P A 2
H18A H 0.615142 0.456690 0.152001 0.109 Uiso 0.573(9) 1 calc R U P A 2
H18B H 0.557193 0.454697 0.063739 0.109 Uiso 0.573(9) 1 calc R U P A 2
C19 C 0.6745(11) 0.3396(9) -0.0073(7) 0.091(2) Uani 0.573(9) 1 d D . P A 2
H19A H 0.696397 0.279848 -0.018473 0.109 Uiso 0.573(9) 1 calc R U P A 2
H19B H 0.596687 0.352793 -0.029712 0.109 Uiso 0.573(9) 1 calc R U P A 2
C20 C 0.7869(9) 0.3296(9) 0.1227(10) 0.091(2) Uani 0.573(9) 1 d D . P A 2
H20A H 0.810047 0.269774 0.112507 0.109 Uiso 0.573(9) 1 calc R U P A 2
H20B H 0.783945 0.336114 0.182763 0.109 Uiso 0.573(9) 1 calc R U P A 2
C21 C 0.8772(10) 0.3750(9) -0.0095(9) 0.091(2) Uani 0.573(9) 1 d D . P A 2
H21A H 0.896531 0.314155 -0.017515 0.109 Uiso 0.573(9) 1 calc R U P A 2
H21B H 0.938213 0.408076 -0.037158 0.109 Uiso 0.573(9) 1 calc R U P A 2
C22 C 0.8783(12) 0.3903(7) 0.0820(9) 0.091(2) Uani 0.573(9) 1 d D . P A 2
H22 H 0.956642 0.376940 0.105037 0.109 Uiso 0.573(9) 1 calc R U P A 2
C23 C 0.8370(10) 0.4811(7) 0.0991(9) 0.091(2) Uani 0.573(9) 1 d D . P A 2
H23A H 0.895269 0.520893 0.078248 0.109 Uiso 0.573(9) 1 calc R U P A 2
H23B H 0.828157 0.487069 0.158983 0.109 Uiso 0.573(9) 1 calc R U P A 2
C24 C 0.7215(9) 0.5035(9) 0.0575(8) 0.091(2) Uani 0.573(9) 1 d D . P A 2
H24 H 0.697217 0.563807 0.067582 0.109 Uiso 0.573(9) 1 calc R U P A 2
C25 C 0.7308(13) 0.4917(7) -0.0334(8) 0.091(2) Uani 0.573(9) 1 d D . P A 2
H25A H 0.790561 0.528402 -0.057625 0.109 Uiso 0.573(9) 1 calc R U P A 2
H25B H 0.656415 0.509076 -0.059290 0.109 Uiso 0.573(9) 1 calc R U P A 2
C26 C 0.7622(10) 0.3990(6) -0.0512(9) 0.091(2) Uani 0.573(9) 1 d D . P A 2
H26 H 0.766850 0.390275 -0.111482 0.109 Uiso 0.573(9) 1 calc R U P A 2
C18' C 0.6993(14) 0.4132(10) 0.1546(9) 0.075(3) Uani 0.427(9) 1 d D . P A 1
H18C H 0.720679 0.379500 0.205185 0.090 Uiso 0.427(9) 1 calc R U P A 1
H18D H 0.628223 0.447505 0.167176 0.090 Uiso 0.427(9) 1 calc R U P A 1
C19' C 0.6395(13) 0.4018(11) 0.0127(9) 0.075(3) Uani 0.427(9) 1 d D . P A 1
H19C H 0.567257 0.435591 0.023094 0.090 Uiso 0.427(9) 1 calc R U P A 1
H19D H 0.625133 0.363264 -0.031919 0.090 Uiso 0.427(9) 1 calc R U P A 1
C20' C 0.7893(11) 0.3012(9) 0.0758(12) 0.075(3) Uani 0.427(9) 1 d D . P A 1
H20C H 0.780262 0.257591 0.034910 0.090 Uiso 0.427(9) 1 calc R U P A 1
H20D H 0.810917 0.271349 0.128361 0.090 Uiso 0.427(9) 1 calc R U P A 1
C21' C 0.8902(14) 0.3596(9) 0.0464(9) 0.075(3) Uani 0.427(9) 1 d D . P A 1
H21' H 0.962923 0.325439 0.035268 0.090 Uiso 0.427(9) 1 calc R U P A 1
C22' C 0.9048(13) 0.4196(10) 0.1165(10) 0.075(3) Uani 0.427(9) 1 d D . P A 1
H22A H 0.925042 0.385437 0.167003 0.090 Uiso 0.427(9) 1 calc R U P A 1
H22B H 0.969537 0.456560 0.102626 0.090 Uiso 0.427(9) 1 calc R U P A 1
C23' C 0.7971(11) 0.4748(9) 0.1331(10) 0.075(3) Uani 0.427(9) 1 d D . P A 1
H23' H 0.808587 0.514941 0.177583 0.090 Uiso 0.427(9) 1 calc R U P A 1
C24' C 0.7606(15) 0.5211(10) 0.0526(8) 0.075(3) Uani 0.427(9) 1 d D . P A 1
H24A H 0.690739 0.557505 0.063207 0.090 Uiso 0.427(9) 1 calc R U P A 1
H24B H 0.822590 0.558599 0.033671 0.090 Uiso 0.427(9) 1 calc R U P A 1
C25' C 0.7356(13) 0.4624(9) -0.0152(10) 0.075(3) Uani 0.427(9) 1 d D . P A 1
H25' H 0.712320 0.496053 -0.066109 0.090 Uiso 0.427(9) 1 calc R U P A 1
C26' C 0.8460(14) 0.4079(10) -0.0312(10) 0.075(3) Uani 0.427(9) 1 d D . P A 1
H26A H 0.830543 0.366593 -0.073147 0.090 Uiso 0.427(9) 1 calc R U P A 1
H26B H 0.906657 0.444944 -0.053436 0.090 Uiso 0.427(9) 1 calc R U P A 1
C31 C 0.2752(4) -0.0920(4) 0.3283(4) 0.0522(16) Uani 1 1 d . . . . .
H31A H 0.201767 -0.084792 0.358183 0.078 Uiso 1 1 calc R U . . .
H31B H 0.260276 -0.097437 0.269846 0.078 Uiso 1 1 calc R U . . .
H31C H 0.317149 -0.143376 0.349741 0.078 Uiso 1 1 calc R U . . .
C32 C 0.3660(4) -0.0024(4) 0.4306(3) 0.0422(13) Uani 1 1 d . . . . .
H32A H 0.291181 0.002881 0.458933 0.063 Uiso 1 1 calc R U . . .
H32B H 0.410801 -0.051342 0.454344 0.063 Uiso 1 1 calc R U . . .
H32C H 0.408061 0.049324 0.436864 0.063 Uiso 1 1 calc R U . . .
C33 C 0.3474(4) -0.0149(3) 0.3392(3) 0.0334(12) Uani 1 1 d . . . . .
H33 H 0.303861 0.036524 0.315815 0.040 Uiso 1 1 calc R U . . .
C34 C 0.4617(4) -0.0231(3) 0.2941(3) 0.0333(12) Uani 1 1 d . . . . .
C35 C 0.5251(4) -0.0956(3) 0.2754(3) 0.0372(12) Uani 1 1 d . . . . .
H35 H 0.503315 -0.152496 0.284908 0.045 Uiso 1 1 calc R U . . .
C36 C 0.6283(4) -0.0687(3) 0.2395(3) 0.0312(11) Uani 1 1 d . . . . .
C37 C 0.7297(4) -0.1227(3) 0.2110(3) 0.0362(12) Uani 1 1 d . . . . .
C38 C 0.7676(5) -0.1867(4) 0.2797(3) 0.0530(15) Uani 1 1 d . . . . .
H38A H 0.702272 -0.222310 0.295948 0.064 Uiso 1 1 calc R U . . .
H38B H 0.789388 -0.155848 0.328129 0.064 Uiso 1 1 calc R U . . .
C39 C 0.6996(5) -0.1709(4) 0.1358(3) 0.0551(16) Uani 1 1 d . . . . .
H39A H 0.677282 -0.129955 0.090510 0.066 Uiso 1 1 calc R U . . .
H39B H 0.632958 -0.206286 0.149145 0.066 Uiso 1 1 calc R U . . .
C40 C 0.8332(5) -0.0690(4) 0.1879(4) 0.0529(15) Uani 1 1 d . . . . .
H40A H 0.854013 -0.036491 0.235502 0.063 Uiso 1 1 calc R U . . .
H40B H 0.811906 -0.027938 0.142399 0.063 Uiso 1 1 calc R U . . .
C41 C 0.9386(5) -0.1258(4) 0.1613(4) 0.0591(17) Uani 1 1 d . . . . .
H41 H 1.005383 -0.089805 0.146951 0.071 Uiso 1 1 calc R U . . .
C42 C 0.9031(6) -0.1720(4) 0.0860(4) 0.070(2) Uani 1 1 d . . . . .
H42A H 0.878938 -0.129956 0.042021 0.084 Uiso 1 1 calc R U . . .
H42B H 0.969700 -0.206529 0.065210 0.084 Uiso 1 1 calc R U . . .
C43 C 0.8046(5) -0.2290(4) 0.1077(4) 0.0617(18) Uani 1 1 d . . . . .
H43 H 0.783599 -0.260742 0.058837 0.074 Uiso 1 1 calc R U . . .
C44 C 0.8366(6) -0.2905(4) 0.1781(4) 0.0626(17) Uani 1 1 d . . . . .
H44A H 0.770149 -0.325507 0.192707 0.075 Uiso 1 1 calc R U . . .
H44B H 0.901438 -0.328902 0.160887 0.075 Uiso 1 1 calc R U . . .
C45 C 0.8710(5) -0.2443(4) 0.2520(4) 0.0553(16) Uani 1 1 d . . . . .
H45 H 0.893532 -0.286077 0.297446 0.066 Uiso 1 1 calc R U . . .
C46 C 0.9698(5) -0.1881(4) 0.2305(4) 0.0652(18) Uani 1 1 d . . . . .
H46A H 0.989912 -0.156923 0.279160 0.078 Uiso 1 1 calc R U . . .
H46B H 1.038251 -0.223635 0.214415 0.078 Uiso 1 1 calc R U . . .
C51 C 0.3986(4) 0.3259(4) 0.3841(4) 0.0540(16) Uani 1 1 d . . . . .
H51A H 0.320259 0.346594 0.398091 0.081 Uiso 1 1 calc R U . . .
H51B H 0.453004 0.369744 0.394228 0.081 Uiso 1 1 calc R U . . .
H51C H 0.402613 0.312493 0.326009 0.081 Uiso 1 1 calc R U . . .
C52 C 0.4176(5) 0.2623(4) 0.5272(3) 0.0609(18) Uani 1 1 d . . . . .
H52A H 0.338563 0.282841 0.539534 0.091 Uiso 1 1 calc R U . . .
H52B H 0.434948 0.209282 0.559043 0.091 Uiso 1 1 calc R U . . .
H52C H 0.471517 0.305032 0.541610 0.091 Uiso 1 1 calc R U . . .
C53 C 0.4296(4) 0.2466(3) 0.4365(3) 0.0346(12) Uani 1 1 d . . . . .
H53 H 0.375315 0.201894 0.423342 0.042 Uiso 1 1 calc R U . . .
C54 C 0.5505(4) 0.2148(3) 0.4146(3) 0.0308(11) Uani 1 1 d . . . . .
C55 C 0.6517(4) 0.2296(3) 0.4535(3) 0.0318(11) Uani 1 1 d . . . . .
H55 H 0.659608 0.258053 0.503021 0.038 Uiso 1 1 calc R U . . .
C56 C 0.7406(4) 0.1942(3) 0.4050(3) 0.0313(11) Uani 1 1 d . . . . .
C57 C 0.8683(4) 0.1935(3) 0.4167(3) 0.0313(11) Uani 1 1 d . . . . .
C58 C 0.9268(4) 0.2510(3) 0.3503(3) 0.0395(13) Uani 1 1 d . . . . .
H58A H 0.911474 0.230454 0.295264 0.047 Uiso 1 1 calc R U . . .
H58B H 0.893844 0.309784 0.352834 0.047 Uiso 1 1 calc R U . . .
C59 C 0.9223(4) 0.1029(3) 0.4129(3) 0.0380(12) Uani 1 1 d . . . . .
H59A H 0.887118 0.065882 0.456094 0.046 Uiso 1 1 calc R U . . .
H59B H 0.906314 0.079832 0.359039 0.046 Uiso 1 1 calc R U . . .
C60 C 0.8952(4) 0.2274(4) 0.5011(3) 0.0390(13) Uani 1 1 d . . . . .
H60A H 0.861736 0.286004 0.504630 0.047 Uiso 1 1 calc R U . . .
H60B H 0.859319 0.191567 0.544825 0.047 Uiso 1 1 calc R U . . .
C61 C 1.0249(4) 0.2273(4) 0.5142(3) 0.0451(14) Uani 1 1 d . . . . .
H61 H 1.040388 0.249187 0.569341 0.054 Uiso 1 1 calc R U . . .
C62 C 1.0795(4) 0.2842(4) 0.4474(4) 0.0492(15) Uani 1 1 d . . . . .
H62A H 1.046507 0.342938 0.450259 0.059 Uiso 1 1 calc R U . . .
H62B H 1.163613 0.285080 0.455703 0.059 Uiso 1 1 calc R U . . .
C63 C 1.0561(4) 0.2501(4) 0.3635(3) 0.0468(14) Uani 1 1 d . . . . .
H63 H 1.092300 0.287152 0.319878 0.056 Uiso 1 1 calc R U . . .
C64 C 1.1080(4) 0.1595(4) 0.3590(3) 0.0481(15) Uani 1 1 d . . . . .
H64A H 1.094374 0.137750 0.304262 0.058 Uiso 1 1 calc R U . . .
H64B H 1.192310 0.159339 0.367222 0.058 Uiso 1 1 calc R U . . .
C65 C 1.0529(4) 0.1025(3) 0.4251(3) 0.0387(13) Uani 1 1 d . . . . .
H65 H 1.086732 0.043256 0.422192 0.046 Uiso 1 1 calc R U . . .
C66 C 1.0769(4) 0.1370(4) 0.5089(3) 0.0464(14) Uani 1 1 d . . . . .
H66A H 1.043106 0.099913 0.552668 0.056 Uiso 1 1 calc R U . . .
H66B H 1.161146 0.136854 0.517223 0.056 Uiso 1 1 calc R U . . .
B1 B 0.4954(4) 0.1393(4) 0.2828(3) 0.0314(13) Uani 1 1 d . . . . .
N1 N 0.5025(3) 0.1978(3) 0.2034(2) 0.0313(9) Uani 1 1 d . . . . .
N2 N 0.6062(3) 0.2329(3) 0.1792(3) 0.0369(10) Uani 1 1 d . . . . .
N3 N 0.5231(3) 0.0449(3) 0.2682(2) 0.0307(9) Uani 1 1 d . . . . .
N4 N 0.6264(3) 0.0166(3) 0.2339(2) 0.0324(10) Uani 1 1 d . . . . .
N5 N 0.5772(3) 0.1716(3) 0.3470(2) 0.0305(9) Uani 1 1 d . . . . .
N6 N 0.6961(3) 0.1582(3) 0.3401(2) 0.0317(10) Uani 1 1 d . . . . .
O1 O 0.7241(3) 0.1000(2) 0.0568(2) 0.0460(9) Uani 1 1 d . . . . .
Yb1 Yb 0.76543(2) 0.12615(2) 0.19982(2) 0.03509(9) Uani 1 1 d . . . . .
H1B1 H 0.403(3) 0.147(3) 0.309(2) 0.023(11) Uiso 1 1 d . . . . .
H1 H 0.973(3) 0.116(3) 0.159(3) 0.030 Uiso 1 1 d . U . . .


_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
C2 O1 1.435(6) . ?
C2 C3 1.466(9) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.488(9) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.488(8) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 O1 1.435(6) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C11 C13 1.546(8) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.510(8) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.496(7) . ?
C13 H13 1.0000 . ?
C14 N1 1.360(6) . ?
C14 C15 1.382(7) . ?
C15 C16 1.399(7) . ?
C15 H15 0.9500 . ?
C16 N2 1.330(6) . ?
C16 C17 1.506(7) . ?
C17 C19' 1.478(12) . ?
C17 C20 1.487(11) . ?
C17 C18 1.537(10) . ?
C17 C18' 1.552(12) . ?
C17 C20' 1.562(12) . ?
C17 C19 1.569(11) . ?
C18 C24 1.540(11) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C26 1.559(11) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C22 1.580(12) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.525(9) . ?
C21 C26 1.533(9) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.526(9) . ?
C22 H22 1.0000 . ?
C23 C24 1.534(9) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.505(9) . ?
C24 H24 1.0000 . ?
C25 C26 1.531(9) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26 1.0000 . ?
C18' C23' 1.555(13) . ?
C18' H18C 0.9900 . ?
C18' H18D 0.9900 . ?
C19' C25' 1.552(13) . ?
C19' H19C 0.9900 . ?
C19' H19D 0.9900 . ?
C20' C21' 1.579(13) . ?
C20' H20C 0.9900 . ?
C20' H20D 0.9900 . ?
C21' C26' 1.532(9) . ?
C21' C22' 1.533(9) . ?
C21' H21' 1.0000 . ?
C22' C23' 1.519(9) . ?
C22' H22A 0.9900 . ?
C22' H22B 0.9900 . ?
C23' C24' 1.529(9) . ?
C23' H23' 1.0000 . ?
C24' C25' 1.516(9) . ?
C24' H24A 0.9900 . ?
C24' H24B 0.9900 . ?
C25' C26' 1.537(10) . ?
C25' H25' 1.0000 . ?
C26' H26A 0.9900 . ?
C26' H26B 0.9900 . ?
C31 C33 1.530(7) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.533(7) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.511(6) . ?
C33 H33 1.0000 . ?
C34 N3 1.363(6) . ?
C34 C35 1.374(7) . ?
C35 C36 1.399(6) . ?
C35 H35 0.9500 . ?
C36 N4 1.345(6) . ?
C36 C37 1.502(7) . ?
C37 C39 1.527(7) . ?
C37 C38 1.530(7) . ?
C37 C40 1.535(7) . ?
C38 C45 1.546(8) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C43 1.567(8) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.551(7) . ?
C40 Yb1 3.158(6) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C46 1.502(9) . ?
C41 C42 1.530(9) . ?
C41 H41 1.0000 . ?
C42 C43 1.515(9) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.509(9) . ?
C43 H43 1.0000 . ?
C44 C45 1.507(8) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.511(9) . ?
C45 H45 1.0000 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C51 C53 1.515(7) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.516(7) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.512(6) . ?
C53 H53 1.0000 . ?
C54 N5 1.348(6) . ?
C54 C55 1.379(6) . ?
C55 C56 1.401(6) . ?
C55 H55 0.9500 . ?
C56 N6 1.346(6) . ?
C56 C57 1.498(6) . ?
C57 C59 1.539(7) . ?
C57 C60 1.542(7) . ?
C57 C58 1.549(6) . ?
C58 C63 1.520(6) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C65 1.533(6) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C61 1.525(6) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C66 1.529(8) . ?
C61 C62 1.529(8) . ?
C61 H61 1.0000 . ?
C62 C63 1.526(8) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.531(8) . ?
C63 H63 1.0000 . ?
C64 C65 1.524(7) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C66 1.530(7) . ?
C65 H65 1.0000 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
B1 N3 1.538(7) . ?
B1 N5 1.545(7) . ?
B1 N1 1.561(7) . ?
B1 H1B1 1.15(4) . ?
N1 N2 1.392(5) . ?
N2 Yb1 2.461(4) . ?
N3 N4 1.380(5) . ?
N4 Yb1 2.458(4) . ?
N5 N6 1.390(5) . ?
N6 Yb1 2.480(4) . ?
O1 Yb1 2.448(3) . ?
Yb1 H1 2.49(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C2 C3 106.3(5) . . ?
O1 C2 H2A 110.5 . . ?
C3 C2 H2A 110.5 . . ?
O1 C2 H2B 110.5 . . ?
C3 C2 H2B 110.5 . . ?
H2A C2 H2B 108.7 . . ?
C2 C3 C4 106.7(6) . . ?
C2 C3 H3A 110.4 . . ?
C4 C3 H3A 110.4 . . ?
C2 C3 H3B 110.4 . . ?
C4 C3 H3B 110.4 . . ?
H3A C3 H3B 108.6 . . ?
C5 C4 C3 105.4(5) . . ?
C5 C4 H4A 110.7 . . ?
C3 C4 H4A 110.7 . . ?
C5 C4 H4B 110.7 . . ?
C3 C4 H4B 110.7 . . ?
H4A C4 H4B 108.8 . . ?
O1 C5 C4 105.6(4) . . ?
O1 C5 H5A 110.6 . . ?
C4 C5 H5A 110.6 . . ?
O1 C5 H5B 110.6 . . ?
C4 C5 H5B 110.6 . . ?
H5A C5 H5B 108.7 . . ?
C13 C11 H11A 109.5 . . ?
C13 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C13 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C13 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C12 111.9(4) . . ?
C14 C13 C11 111.8(5) . . ?
C12 C13 C11 110.7(5) . . ?
C14 C13 H13 107.4 . . ?
C12 C13 H13 107.4 . . ?
C11 C13 H13 107.4 . . ?
N1 C14 C15 107.3(4) . . ?
N1 C14 C13 122.7(4) . . ?
C15 C14 C13 129.9(5) . . ?
C14 C15 C16 106.2(5) . . ?
C14 C15 H15 126.9 . . ?
C16 C15 H15 126.9 . . ?
N2 C16 C15 110.4(4) . . ?
N2 C16 C17 120.8(5) . . ?
C15 C16 C17 128.6(5) . . ?
C19' C17 C16 115.9(7) . . ?
C20 C17 C16 112.7(6) . . ?
C20 C17 C18 114.3(9) . . ?
C16 C17 C18 109.5(5) . . ?
C19' C17 C18' 107.7(10) . . ?
C16 C17 C18' 107.1(6) . . ?
C19' C17 C20' 110.9(10) . . ?
C16 C17 C20' 112.2(6) . . ?
C18' C17 C20' 102.1(10) . . ?
C20 C17 C19 110.1(8) . . ?
C16 C17 C19 107.1(6) . . ?
C18 C17 C19 102.3(9) . . ?
C17 C18 C24 110.8(9) . . ?
C17 C18 H18A 109.5 . . ?
C24 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C24 C18 H18B 109.5 . . ?
H18A C18 H18B 108.1 . . ?
C26 C19 C17 111.4(9) . . ?
C26 C19 H19A 109.3 . . ?
C17 C19 H19A 109.3 . . ?
C26 C19 H19B 109.3 . . ?
C17 C19 H19B 109.3 . . ?
H19A C19 H19B 108.0 . . ?
C17 C20 C22 110.0(10) . . ?
C17 C20 H20A 109.7 . . ?
C22 C20 H20A 109.7 . . ?
C17 C20 H20B 109.7 . . ?
C22 C20 H20B 109.7 . . ?
H20A C20 H20B 108.2 . . ?
C22 C21 C26 114.6(12) . . ?
C22 C21 H21A 108.6 . . ?
C26 C21 H21A 108.6 . . ?
C22 C21 H21B 108.6 . . ?
C26 C21 H21B 108.6 . . ?
H21A C21 H21B 107.6 . . ?
C21 C22 C23 111.1(12) . . ?
C21 C22 C20 105.7(12) . . ?
C23 C22 C20 107.1(10) . . ?
C21 C22 H22 110.9 . . ?
C23 C22 H22 110.9 . . ?
C20 C22 H22 110.9 . . ?
C22 C23 C24 110.6(12) . . ?
C22 C23 H23A 109.5 . . ?
C24 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C24 C23 H23B 109.5 . . ?
H23A C23 H23B 108.1 . . ?
C25 C24 C23 110.9(12) . . ?
C25 C24 C18 108.3(11) . . ?
C23 C24 C18 109.0(11) . . ?
C25 C24 H24 109.5 . . ?
C23 C24 H24 109.5 . . ?
C18 C24 H24 109.5 . . ?
C24 C25 C26 111.0(11) . . ?
C24 C25 H25A 109.4 . . ?
C26 C25 H25A 109.4 . . ?
C24 C25 H25B 109.4 . . ?
C26 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
C25 C26 C21 107.5(12) . . ?
C25 C26 C19 110.1(10) . . ?
C21 C26 C19 104.4(10) . . ?
C25 C26 H26 111.5 . . ?
C21 C26 H26 111.5 . . ?
C19 C26 H26 111.5 . . ?
C17 C18' C23' 116.2(11) . . ?
C17 C18' H18C 108.2 . . ?
C23' C18' H18C 108.2 . . ?
C17 C18' H18D 108.2 . . ?
C23' C18' H18D 108.2 . . ?
H18C C18' H18D 107.4 . . ?
C17 C19' C25' 111.8(11) . . ?
C17 C19' H19C 109.2 . . ?
C25' C19' H19C 109.2 . . ?
C17 C19' H19D 109.2 . . ?
C25' C19' H19D 109.2 . . ?
H19C C19' H19D 107.9 . . ?
C17 C20' C21' 113.7(11) . . ?
C17 C20' H20C 108.8 . . ?
C21' C20' H20C 108.8 . . ?
C17 C20' H20D 108.8 . . ?
C21' C20' H20D 108.8 . . ?
H20C C20' H20D 107.7 . . ?
C26' C21' C22' 111.5(14) . . ?
C26' C21' C20' 105.3(12) . . ?
C22' C21' C20' 105.1(14) . . ?
C26' C21' H21' 111.5 . . ?
C22' C21' H21' 111.5 . . ?
C20' C21' H21' 111.5 . . ?
C23' C22' C21' 113.0(15) . . ?
C23' C22' H22A 109.0 . . ?
C21' C22' H22A 109.0 . . ?
C23' C22' H22B 109.0 . . ?
C21' C22' H22B 109.0 . . ?
H22A C22' H22B 107.8 . . ?
C22' C23' C24' 108.4(14) . . ?
C22' C23' C18' 106.4(13) . . ?
C24' C23' C18' 105.0(13) . . ?
C22' C23' H23' 112.2 . . ?
C24' C23' H23' 112.2 . . ?
C18' C23' H23' 112.2 . . ?
C25' C24' C23' 113.9(14) . . ?
C25' C24' H24A 108.8 . . ?
C23' C24' H24A 108.8 . . ?
C25' C24' H24B 108.8 . . ?
C23' C24' H24B 108.8 . . ?
H24A C24' H24B 107.7 . . ?
C24' C25' C26' 107.5(14) . . ?
C24' C25' C19' 110.3(13) . . ?
C26' C25' C19' 107.9(13) . . ?
C24' C25' H25' 110.4 . . ?
C26' C25' H25' 110.4 . . ?
C19' C25' H25' 110.4 . . ?
C21' C26' C25' 112.5(14) . . ?
C21' C26' H26A 109.1 . . ?
C25' C26' H26A 109.1 . . ?
C21' C26' H26B 109.1 . . ?
C25' C26' H26B 109.1 . . ?
H26A C26' H26B 107.8 . . ?
C33 C31 H31A 109.5 . . ?
C33 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C33 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C33 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C31 111.4(4) . . ?
C34 C33 C32 110.5(4) . . ?
C31 C33 C32 110.3(4) . . ?
C34 C33 H33 108.2 . . ?
C31 C33 H33 108.2 . . ?
C32 C33 H33 108.2 . . ?
N3 C34 C35 108.0(4) . . ?
N3 C34 C33 123.1(4) . . ?
C35 C34 C33 128.8(4) . . ?
C34 C35 C36 106.3(5) . . ?
C34 C35 H35 126.9 . . ?
C36 C35 H35 126.9 . . ?
N4 C36 C35 109.7(4) . . ?
N4 C36 C37 122.4(4) . . ?
C35 C36 C37 127.9(5) . . ?
C36 C37 C39 111.0(4) . . ?
C36 C37 C38 109.9(4) . . ?
C39 C37 C38 108.9(5) . . ?
C36 C37 C40 111.6(4) . . ?
C39 C37 C40 107.8(4) . . ?
C38 C37 C40 107.6(4) . . ?
C37 C38 C45 111.3(4) . . ?
C37 C38 H38A 109.4 . . ?
C45 C38 H38A 109.4 . . ?
C37 C38 H38B 109.4 . . ?
C45 C38 H38B 109.4 . . ?
H38A C38 H38B 108.0 . . ?
C37 C39 C43 110.8(5) . . ?
C37 C39 H39A 109.5 . . ?
C43 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C43 C39 H39B 109.5 . . ?
H39A C39 H39B 108.1 . . ?
C37 C40 C41 111.1(5) . . ?
C37 C40 Yb1 110.5(3) . . ?
C41 C40 Yb1 138.3(4) . . ?
C37 C40 H40A 109.4 . . ?
C41 C40 H40A 109.4 . . ?
Yb1 C40 H40A 57.9 . . ?
C37 C40 H40B 109.4 . . ?
C41 C40 H40B 109.4 . . ?
Yb1 C40 H40B 52.6 . . ?
H40A C40 H40B 108.0 . . ?
C46 C41 C42 110.7(6) . . ?
C46 C41 C40 109.0(5) . . ?
C42 C41 C40 107.2(5) . . ?
C46 C41 H41 110.0 . . ?
C42 C41 H41 110.0 . . ?
C40 C41 H41 110.0 . . ?
C43 C42 C41 110.4(5) . . ?
C43 C42 H42A 109.6 . . ?
C41 C42 H42A 109.6 . . ?
C43 C42 H42B 109.6 . . ?
C41 C42 H42B 109.6 . . ?
H42A C42 H42B 108.1 . . ?
C44 C43 C42 110.7(6) . . ?
C44 C43 C39 108.2(5) . . ?
C42 C43 C39 107.5(5) . . ?
C44 C43 H43 110.1 . . ?
C42 C43 H43 110.1 . . ?
C39 C43 H43 110.1 . . ?
C45 C44 C43 111.2(5) . . ?
C45 C44 H44A 109.4 . . ?
C43 C44 H44A 109.4 . . ?
C45 C44 H44B 109.4 . . ?
C43 C44 H44B 109.4 . . ?
H44A C44 H44B 108.0 . . ?
C44 C45 C46 110.4(5) . . ?
C44 C45 C38 108.7(5) . . ?
C46 C45 C38 107.8(5) . . ?
C44 C45 H45 110.0 . . ?
C46 C45 H45 110.0 . . ?
C38 C45 H45 110.0 . . ?
C41 C46 C45 110.9(5) . . ?
C41 C46 H46A 109.5 . . ?
C45 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 108.0 . . ?
C53 C51 H51A 109.5 . . ?
C53 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C53 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C53 C52 H52A 109.5 . . ?
C53 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C53 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 C51 109.3(4) . . ?
C54 C53 C52 111.2(4) . . ?
C51 C53 C52 111.7(5) . . ?
C54 C53 H53 108.2 . . ?
C51 C53 H53 108.2 . . ?
C52 C53 H53 108.2 . . ?
N5 C54 C55 108.1(4) . . ?
N5 C54 C53 123.6(4) . . ?
C55 C54 C53 128.1(4) . . ?
C54 C55 C56 106.0(4) . . ?
C54 C55 H55 127.0 . . ?
C56 C55 H55 127.0 . . ?
N6 C56 C55 110.0(4) . . ?
N6 C56 C57 120.8(4) . . ?
C55 C56 C57 129.2(4) . . ?
C56 C57 C59 110.9(4) . . ?
C56 C57 C60 110.2(4) . . ?
C59 C57 C60 108.1(4) . . ?
C56 C57 C58 111.1(4) . . ?
C59 C57 C58 108.8(4) . . ?
C60 C57 C58 107.7(4) . . ?
C63 C58 C57 110.4(4) . . ?
C63 C58 H58A 109.6 . . ?
C57 C58 H58A 109.6 . . ?
C63 C58 H58B 109.6 . . ?
C57 C58 H58B 109.6 . . ?
H58A C58 H58B 108.1 . . ?
C65 C59 C57 110.7(4) . . ?
C65 C59 H59A 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C65 C59 H59B 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 108.1 . . ?
C61 C60 C57 111.0(4) . . ?
C61 C60 H60A 109.4 . . ?
C57 C60 H60A 109.4 . . ?
C61 C60 H60B 109.4 . . ?
C57 C60 H60B 109.4 . . ?
H60A C60 H60B 108.0 . . ?
C60 C61 C66 109.6(4) . . ?
C60 C61 C62 109.1(4) . . ?
C66 C61 C62 109.1(4) . . ?
C60 C61 H61 109.7 . . ?
C66 C61 H61 109.7 . . ?
C62 C61 H61 109.7 . . ?
C63 C62 C61 109.4(4) . . ?
C63 C62 H62A 109.8 . . ?
C61 C62 H62A 109.8 . . ?
C63 C62 H62B 109.8 . . ?
C61 C62 H62B 109.8 . . ?
H62A C62 H62B 108.2 . . ?
C58 C63 C62 109.5(4) . . ?
C58 C63 C64 110.0(4) . . ?
C62 C63 C64 109.6(5) . . ?
C58 C63 H63 109.2 . . ?
C62 C63 H63 109.2 . . ?
C64 C63 H63 109.2 . . ?
C65 C64 C63 109.6(4) . . ?
C65 C64 H64A 109.7 . . ?
C63 C64 H64A 109.7 . . ?
C65 C64 H64B 109.7 . . ?
C63 C64 H64B 109.7 . . ?
H64A C64 H64B 108.2 . . ?
C64 C65 C66 108.5(4) . . ?
C64 C65 C59 109.9(4) . . ?
C66 C65 C59 109.2(4) . . ?
C64 C65 H65 109.7 . . ?
C66 C65 H65 109.7 . . ?
C59 C65 H65 109.7 . . ?
C61 C66 C65 110.2(4) . . ?
C61 C66 H66A 109.6 . . ?
C65 C66 H66A 109.6 . . ?
C61 C66 H66B 109.6 . . ?
C65 C66 H66B 109.6 . . ?
H66A C66 H66B 108.1 . . ?
N3 B1 N5 110.6(4) . . ?
N3 B1 N1 113.6(4) . . ?
N5 B1 N1 108.6(4) . . ?
N3 B1 H1B1 109(2) . . ?
N5 B1 H1B1 107(2) . . ?
N1 B1 H1B1 107(2) . . ?
C14 N1 N2 109.7(4) . . ?
C14 N1 B1 127.8(4) . . ?
N2 N1 B1 120.5(4) . . ?
C16 N2 N1 106.3(4) . . ?
C16 N2 Yb1 135.8(3) . . ?
N1 N2 Yb1 109.5(3) . . ?
C34 N3 N4 109.3(4) . . ?
C34 N3 B1 128.0(4) . . ?
N4 N3 B1 122.2(4) . . ?
C36 N4 N3 106.7(4) . . ?
C36 N4 Yb1 136.5(3) . . ?
N3 N4 Yb1 115.9(3) . . ?
C54 N5 N6 109.9(4) . . ?
C54 N5 B1 128.7(4) . . ?
N6 N5 B1 121.4(4) . . ?
C56 N6 N5 106.0(3) . . ?
C56 N6 Yb1 135.4(3) . . ?
N5 N6 Yb1 114.1(3) . . ?
C2 O1 C5 107.0(4) . . ?
C2 O1 Yb1 126.4(3) . . ?
C5 O1 Yb1 126.2(3) . . ?
O1 Yb1 N4 85.31(12) . . ?
O1 Yb1 N2 81.61(13) . . ?
N4 Yb1 N2 90.29(13) . . ?
O1 Yb1 N6 149.76(11) . . ?
N4 Yb1 N6 75.88(13) . . ?
N2 Yb1 N6 75.12(13) . . ?
O1 Yb1 C40 77.29(15) . . ?
N4 Yb1 C40 58.46(13) . . ?
N2 Yb1 C40 143.22(14) . . ?
N6 Yb1 C40 110.94(14) . . ?
O1 Yb1 H1 86.5(10) . . ?
N4 Yb1 H1 131.8(10) . . ?
N2 Yb1 H1 135.0(10) . . ?
N6 Yb1 H1 123.7(10) . . ?
C40 Yb1 H1 73.4(10) . . ?

_refine_diff_density_max         1.456
_refine_diff_density_min         -1.190
_refine_diff_density_rms         0.099

_vrf_PLAT305_2                   
;
PROBLEM: Isolated Hydrogen Atom (Outside Bond Range ?)           H1     
RESPONSE:The terminal hydrides (H1) was located by difference Fourier syntheses and refined. 
;



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: THF + 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_4
_database_code_depnum_ccdc_archive 'CCDC 2080813'
loop_
_audit_author_name
_audit_author_address
'Jianhua Cheng'
;CIAC, CAS
China
;
_audit_update_record             
;
2021-04-28 deposited with the CCDC.	2021-09-01 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(DPE)]'
_chemical_melting_point          ?
_chemical_formula_moiety         'C62 H83 B N6 Yb'
_chemical_formula_sum            'C62 H83 B N6 Yb'
_chemical_formula_weight         1096.19

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'
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                   11.7532(6)
_cell_length_b                   15.0679(8)
_cell_length_c                   15.7942(8)
_cell_angle_alpha                96.7430(10)
_cell_angle_beta                 95.1850(10)
_cell_angle_gamma                101.8520(10)
_cell_volume                     2699.6(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    5171
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      25.51

_exptl_crystal_description       Block
_exptl_crystal_colour            Dark-red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_F_000             1144
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    1.777
_shelx_estimated_absorpt_T_min   0.696
_shelx_estimated_absorpt_T_max   0.776
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.688
_exptl_absorpt_correction_T_max  0.766
_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            13828
_diffrn_reflns_av_unetI/netI     0.0564
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.783
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measured_fraction_theta_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_point_group_measured_fraction_full 0.974
_reflns_number_total             9268
_reflns_number_gt                8091
_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)+(0.0443P)²] 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         9268
_refine_ls_number_parameters     647
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0367
_refine_ls_wR_factor_ref         0.0859
_refine_ls_wR_factor_gt          0.0820
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_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 0.2461(4) 0.9197(3) 0.4322(3) 0.0337(10) Uani 1 1 d . . . . .
C2 C 0.1165(3) 0.8778(3) 0.4106(3) 0.0265(9) Uani 1 1 d . . . . .
C3 C 0.0545(4) 0.9088(3) 0.3421(3) 0.0268(9) Uani 1 1 d . . . . .
C4 C 0.1140(4) 0.9623(3) 0.2839(3) 0.0335(10) Uani 1 1 d . . . . .
H4 H 0.197028 0.980115 0.292662 0.040 Uiso 1 1 calc R U . . .
C5 C 0.0535(5) 0.9894(3) 0.2143(3) 0.0413(12) Uani 1 1 d . . . . .
H5 H 0.096777 1.026175 0.178148 0.050 Uiso 1 1 calc R U . . .
C6 C -0.0653(5) 0.9646(3) 0.1967(3) 0.0473(13) Uani 1 1 d . . . . .
H6 H -0.105438 0.984833 0.150257 0.057 Uiso 1 1 calc R U . . .
C7 C -0.1253(5) 0.9085(3) 0.2496(3) 0.0453(12) Uani 1 1 d . . . . .
H7 H -0.207918 0.888870 0.237655 0.054 Uiso 1 1 calc R U . . .
C8 C -0.0698(4) 0.8808(3) 0.3179(3) 0.0319(10) Uani 1 1 d . . . . .
H8 H -0.115133 0.841341 0.350923 0.038 Uiso 1 1 calc R U . . .
C9 C 0.0581(4) 0.8408(3) 0.4824(3) 0.0294(9) Uani 1 1 d . . . . .
C10 C 0.1030(4) 0.7777(3) 0.5264(3) 0.0361(10) Uani 1 1 d . . . . .
H10 H 0.167233 0.755305 0.506790 0.043 Uiso 1 1 calc R U . . .
C11 C 0.0559(4) 0.7469(3) 0.5980(3) 0.0419(12) Uani 1 1 d . . . . .
H11 H 0.088368 0.704116 0.626520 0.050 Uiso 1 1 calc R U . . .
C12 C -0.0377(4) 0.7779(3) 0.6279(3) 0.0463(12) Uani 1 1 d . . . . .
H12 H -0.070773 0.756588 0.676417 0.056 Uiso 1 1 calc R U . . .
C13 C -0.0816(4) 0.8403(3) 0.5858(3) 0.0392(11) Uani 1 1 d . . . . .
H13 H -0.145859 0.862337 0.605915 0.047 Uiso 1 1 calc R U . . .
C14 C -0.0354(4) 0.8720(3) 0.5151(3) 0.0318(10) Uani 1 1 d . . . . .
H14 H -0.067617 0.915841 0.488096 0.038 Uiso 1 1 calc R U . . .
C21 C 0.4154(4) 0.7229(3) 0.4822(3) 0.0395(11) Uani 1 1 d . . . . .
H21A H 0.439426 0.684120 0.523002 0.059 Uiso 1 1 calc R U . . .
H21B H 0.401099 0.778813 0.513762 0.059 Uiso 1 1 calc R U . . .
H21C H 0.343482 0.689584 0.446287 0.059 Uiso 1 1 calc R U . . .
C22 C 0.6276(4) 0.7937(3) 0.4808(3) 0.0380(11) Uani 1 1 d . . . . .
H22A H 0.645644 0.753593 0.522303 0.057 Uiso 1 1 calc R U . . .
H22B H 0.690635 0.804266 0.444119 0.057 Uiso 1 1 calc R U . . .
H22C H 0.620455 0.852323 0.511522 0.057 Uiso 1 1 calc R U . . .
C23 C 0.5124(3) 0.7483(3) 0.4253(3) 0.0277(9) Uani 1 1 d . . . . .
H23 H 0.523454 0.690200 0.392860 0.033 Uiso 1 1 calc R U . . .
C24 C 0.4819(3) 0.8081(3) 0.3607(2) 0.0234(9) Uani 1 1 d . . . . .
C25 C 0.5273(3) 0.8973(3) 0.3546(3) 0.0270(9) Uani 1 1 d . . . . .
H25 H 0.589292 0.937705 0.391805 0.032 Uiso 1 1 calc R U . . .
C26 C 0.4640(3) 0.9179(3) 0.2822(3) 0.0236(9) Uani 1 1 d . . . . .
C27 C 0.4844(4) 1.0061(3) 0.2433(3) 0.0289(9) Uani 1 1 d . . . . .
C28 C 0.4689(4) 1.0864(3) 0.3075(3) 0.0396(11) Uani 1 1 d . . . . .
H28A H 0.522830 1.092113 0.360691 0.047 Uiso 1 1 calc R U . . .
H28B H 0.387741 1.074894 0.322531 0.047 Uiso 1 1 calc R U . . .
C29 C 0.6116(4) 1.0259(3) 0.2208(3) 0.0422(12) Uani 1 1 d . . . . .
H29A H 0.666616 1.030788 0.273310 0.051 Uiso 1 1 calc R U . . .
H29B H 0.622964 0.974735 0.179301 0.051 Uiso 1 1 calc R U . . .
C30 C 0.4018(4) 0.9989(3) 0.1600(3) 0.0368(11) Uani 1 1 d . . . . .
H30A H 0.412334 0.947748 0.118204 0.044 Uiso 1 1 calc R U . . .
H30B H 0.319486 0.985693 0.172717 0.044 Uiso 1 1 calc R U . . .
C31 C 0.4274(5) 1.0880(3) 0.1213(3) 0.0460(13) Uani 1 1 d . . . . .
H31 H 0.372484 1.082721 0.067906 0.055 Uiso 1 1 calc R U . . .
C32 C 0.4118(5) 1.1674(3) 0.1865(4) 0.0566(15) Uani 1 1 d . . . . .
H32A H 0.427410 1.225221 0.161231 0.068 Uiso 1 1 calc R U . . .
H32B H 0.330137 1.156056 0.200634 0.068 Uiso 1 1 calc R U . . .
C33 C 0.4952(5) 1.1762(3) 0.2673(3) 0.0525(14) Uani 1 1 d . . . . .
H33 H 0.484664 1.228113 0.309289 0.063 Uiso 1 1 calc R U . . .
C34 C 0.6211(5) 1.1942(3) 0.2464(4) 0.0622(17) Uani 1 1 d . . . . .
H34A H 0.675151 1.199557 0.299501 0.075 Uiso 1 1 calc R U . . .
H34B H 0.639476 1.252651 0.222419 0.075 Uiso 1 1 calc R U . . .
C35 C 0.6378(5) 1.1160(3) 0.1815(4) 0.0564(15) Uani 1 1 d . . . . .
H35 H 0.720335 1.128466 0.167444 0.068 Uiso 1 1 calc R U . . .
C36 C 0.5539(5) 1.1064(4) 0.0997(4) 0.0593(16) Uani 1 1 d . . . . .
H36A H 0.564856 1.055274 0.058048 0.071 Uiso 1 1 calc R U . . .
H36B H 0.570755 1.163353 0.073138 0.071 Uiso 1 1 calc R U . . .
C41 C 0.5041(4) 0.6130(3) -0.0153(3) 0.0381(11) Uani 1 1 d . . . . .
H41A H 0.582914 0.601375 -0.016943 0.057 Uiso 1 1 calc R U . . .
H41B H 0.445897 0.556475 -0.036902 0.057 Uiso 1 1 calc R U . . .
H41C H 0.494151 0.660237 -0.051345 0.057 Uiso 1 1 calc R U . . .
C42 C 0.5801(4) 0.7330(3) 0.1136(3) 0.0402(11) Uani 1 1 d . . . . .
H42A H 0.658468 0.720602 0.111195 0.060 Uiso 1 1 calc R U . . .
H42B H 0.571404 0.782141 0.079660 0.060 Uiso 1 1 calc R U . . .
H42C H 0.569355 0.751766 0.173358 0.060 Uiso 1 1 calc R U . . .
C43 C 0.4874(3) 0.6457(3) 0.0768(3) 0.0273(9) Uani 1 1 d . . . . .
H43 H 0.496101 0.596502 0.112594 0.033 Uiso 1 1 calc R U . . .
C44 C 0.3662(3) 0.6639(3) 0.0801(2) 0.0238(9) Uani 1 1 d . . . . .
C45 C 0.2906(3) 0.6778(3) 0.0138(3) 0.0281(9) Uani 1 1 d . . . . .
H45 H 0.301078 0.673356 -0.045412 0.034 Uiso 1 1 calc R U . . .
C46 C 0.1947(3) 0.7001(2) 0.0517(2) 0.0221(8) Uani 1 1 d . . . . .
C47 C 0.0851(3) 0.7199(3) 0.0099(2) 0.0238(9) Uani 1 1 d . . . . .
C48 C 0.0147(4) 0.7622(3) 0.0745(3) 0.0303(10) Uani 1 1 d . . . . .
H48A H 0.063132 0.820597 0.105376 0.036 Uiso 1 1 calc R U . . .
H48B H -0.005615 0.720227 0.117198 0.036 Uiso 1 1 calc R U . . .
C49 C 0.0067(4) 0.6298(3) -0.0375(3) 0.0329(10) Uani 1 1 d . . . . .
H49A H 0.050387 0.601030 -0.079618 0.039 Uiso 1 1 calc R U . . .
H49B H -0.014664 0.586852 0.004279 0.039 Uiso 1 1 calc R U . . .
C50 C 0.1144(4) 0.7856(3) -0.0561(3) 0.0333(10) Uani 1 1 d . . . . .
H50A H 0.159009 0.758795 -0.098821 0.040 Uiso 1 1 calc R U . . .
H50B H 0.164303 0.844219 -0.026735 0.040 Uiso 1 1 calc R U . . .
C51 C 0.0024(4) 0.8040(3) -0.1023(3) 0.0371(11) Uani 1 1 d . . . . .
H51 H 0.023308 0.846861 -0.145029 0.044 Uiso 1 1 calc R U . . .
C52 C -0.0716(4) 0.7141(3) -0.1477(3) 0.0400(11) Uani 1 1 d . . . . .
H52A H -0.027493 0.686978 -0.190630 0.048 Uiso 1 1 calc R U . . .
H52B H -0.143517 0.725055 -0.178521 0.048 Uiso 1 1 calc R U . . .
C53 C -0.1047(4) 0.6477(3) -0.0840(3) 0.0378(11) Uani 1 1 d . . . . .
H53 H -0.154284 0.588801 -0.114960 0.045 Uiso 1 1 calc R U . . .
C54 C -0.1729(4) 0.6907(3) -0.0183(3) 0.0401(11) Uani 1 1 d . . . . .
H54A H -0.245040 0.702466 -0.048006 0.048 Uiso 1 1 calc R U . . .
H54B H -0.195967 0.647765 0.023157 0.048 Uiso 1 1 calc R U . . .
C55 C -0.0978(4) 0.7800(3) 0.0293(3) 0.0384(11) Uani 1 1 d . . . . .
H55 H -0.142386 0.807549 0.072490 0.046 Uiso 1 1 calc R U . . .
C56 C -0.0648(4) 0.8463(3) -0.0360(3) 0.0424(12) Uani 1 1 d . . . . .
H56A H -0.136560 0.859312 -0.065018 0.051 Uiso 1 1 calc R U . . .
H56B H -0.015696 0.904849 -0.005802 0.051 Uiso 1 1 calc R U . . .
C61 C 0.3855(4) 0.4346(3) 0.2286(3) 0.0379(11) Uani 1 1 d . . . . .
H61A H 0.454333 0.407403 0.233047 0.057 Uiso 1 1 calc R U . . .
H61B H 0.315351 0.386362 0.208814 0.057 Uiso 1 1 calc R U . . .
H61C H 0.394978 0.478812 0.187510 0.057 Uiso 1 1 calc R U . . .
C62 C 0.3675(4) 0.4181(4) 0.3830(4) 0.0543(15) Uani 1 1 d . . . . .
H62A H 0.436284 0.390737 0.383578 0.081 Uiso 1 1 calc R U . . .
H62B H 0.366438 0.451903 0.439758 0.081 Uiso 1 1 calc R U . . .
H62C H 0.296297 0.369670 0.368701 0.081 Uiso 1 1 calc R U . . .
C63 C 0.3729(3) 0.4833(3) 0.3162(3) 0.0251(9) Uani 1 1 d . . . . .
H63 H 0.444376 0.533378 0.333843 0.030 Uiso 1 1 calc R U . . .
C64 C 0.2676(3) 0.5271(3) 0.3136(2) 0.0225(8) Uani 1 1 d . . . . .
C65 C 0.1564(3) 0.4940(3) 0.3313(3) 0.0260(9) Uani 1 1 d . . . . .
H65 H 0.127192 0.435959 0.348377 0.031 Uiso 1 1 calc R U . . .
C66 C 0.0935(3) 0.5623(2) 0.3195(2) 0.0211(8) Uani 1 1 d . . . . .
C67 C -0.0350(3) 0.5570(3) 0.3223(2) 0.0211(8) Uani 1 1 d . . . . .
C68 C -0.0704(3) 0.5338(3) 0.4098(3) 0.0285(9) Uani 1 1 d . . . . .
H68A H -0.048085 0.476022 0.420938 0.034 Uiso 1 1 calc R U . . .
H68B H -0.027745 0.583010 0.455547 0.034 Uiso 1 1 calc R U . . .
C69 C -0.1051(3) 0.4804(3) 0.2520(3) 0.0282(9) Uani 1 1 d . . . . .
H69A H -0.084595 0.494727 0.195004 0.034 Uiso 1 1 calc R U . . .
H69B H -0.083773 0.421627 0.260859 0.034 Uiso 1 1 calc R U . . .
C70 C -0.0709(3) 0.6465(3) 0.3060(3) 0.0259(9) Uani 1 1 d . . . . .
H70A H -0.050638 0.661372 0.249048 0.031 Uiso 1 1 calc R U . . .
H70B H -0.027209 0.697107 0.350065 0.031 Uiso 1 1 calc R U . . .
C71 C -0.2033(4) 0.6371(3) 0.3091(3) 0.0346(11) Uani 1 1 d . . . . .
H71 H -0.225012 0.696201 0.299295 0.042 Uiso 1 1 calc R U . . .
C72 C -0.2337(4) 0.6141(3) 0.3966(3) 0.0394(11) Uani 1 1 d . . . . .
H72A H -0.318527 0.609163 0.399409 0.047 Uiso 1 1 calc R U . . .
H72B H -0.190465 0.663723 0.441887 0.047 Uiso 1 1 calc R U . . .
C73 C -0.2014(4) 0.5236(3) 0.4123(3) 0.0344(10) Uani 1 1 d . . . . .
H73 H -0.222208 0.508503 0.469704 0.041 Uiso 1 1 calc R U . . .
C74 C -0.2693(4) 0.4480(3) 0.3419(3) 0.0360(11) Uani 1 1 d . . . . .
H74A H -0.250305 0.388707 0.351754 0.043 Uiso 1 1 calc R U . . .
H74B H -0.354408 0.442448 0.343590 0.043 Uiso 1 1 calc R U . . .
C75 C -0.2369(4) 0.4707(3) 0.2542(3) 0.0326(10) Uani 1 1 d . . . . .
H75 H -0.280359 0.420601 0.208409 0.039 Uiso 1 1 calc R U . . .
C76 C -0.2704(4) 0.5608(3) 0.2392(3) 0.0375(11) Uani 1 1 d . . . . .
H76A H -0.355683 0.554749 0.240609 0.045 Uiso 1 1 calc R U . . .
H76B H -0.251307 0.575844 0.182092 0.045 Uiso 1 1 calc R U . . .
B1 B 0.3645(4) 0.6720(3) 0.2475(3) 0.0190(9) Uani 1 1 d . . . . .
N1 N 0.3943(3) 0.7745(2) 0.2945(2) 0.0197(7) Uani 1 1 d . . . . .
N2 N 0.3835(3) 0.8450(2) 0.2452(2) 0.0217(7) Uani 1 1 d . . . . .
N3 N 0.3158(3) 0.6735(2) 0.1529(2) 0.0205(7) Uani 1 1 d . . . . .
N4 N 0.2104(3) 0.6978(2) 0.1362(2) 0.0197(7) Uani 1 1 d . . . . .
N5 N 0.2725(3) 0.6125(2) 0.2921(2) 0.0207(7) Uani 1 1 d . . . . .
N6 N 0.1650(3) 0.6347(2) 0.2968(2) 0.0212(7) Uani 1 1 d . . . . .
Yb1 Yb 0.16805(2) 0.79002(2) 0.26355(2) 0.02284(7) Uani 1 1 d . . . . .
H1B H 0.254(5) 0.982(4) 0.438(4) 0.066(17) Uiso 1 1 d . . . . .
H1A H 0.296(4) 0.907(3) 0.389(3) 0.047(14) Uiso 1 1 d . . . . .
H1C H 0.276(4) 0.898(3) 0.482(3) 0.035(12) Uiso 1 1 d . . . . .
H1B1 H 0.452(3) 0.644(2) 0.243(2) 0.011(9) 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 1.516(6) . ?
C1 Yb1 3.059(5) . ?
C1 H1B 0.91(6) . ?
C1 H1A 0.97(5) . ?
C1 H1C 0.96(5) . ?
C2 C3 1.426(6) . ?
C2 C9 1.484(6) . ?
C2 Yb1 2.715(4) . ?
C3 C4 1.430(6) . ?
C3 C8 1.438(6) . ?
C3 Yb1 2.698(4) . ?
C4 C5 1.401(6) . ?
C4 Yb1 2.787(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.363(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.393(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.361(6) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C14 1.397(6) . ?
C9 C10 1.401(6) . ?
C10 C11 1.389(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.381(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.369(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.378(6) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C21 C23 1.529(6) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.528(6) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.504(5) . ?
C23 H23 1.0000 . ?
C24 C25 1.359(5) . ?
C24 N1 1.370(5) . ?
C25 C26 1.409(5) . ?
C25 H25 0.9500 . ?
C26 N2 1.329(5) . ?
C26 C27 1.513(5) . ?
C27 C28 1.536(6) . ?
C27 C30 1.541(6) . ?
C27 C29 1.546(6) . ?
C28 C33 1.547(6) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C35 1.545(6) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.526(6) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C36 1.533(7) . ?
C31 C32 1.536(7) . ?
C31 H31 1.0000 . ?
C32 C33 1.514(7) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.522(8) . ?
C33 H33 1.0000 . ?
C34 C35 1.525(8) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.527(8) . ?
C35 H35 1.0000 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C41 C43 1.523(6) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.540(6) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.508(5) . ?
C43 H43 1.0000 . ?
C44 N3 1.347(5) . ?
C44 C45 1.375(5) . ?
C45 C46 1.404(5) . ?
C45 H45 0.9500 . ?
C46 N4 1.336(5) . ?
C46 C47 1.496(5) . ?
C47 C48 1.532(5) . ?
C47 C50 1.534(5) . ?
C47 C49 1.542(5) . ?
C48 C55 1.533(6) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C53 1.531(6) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.538(6) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.509(6) . ?
C51 C56 1.526(7) . ?
C51 H51 1.0000 . ?
C52 C53 1.521(6) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.531(7) . ?
C53 H53 1.0000 . ?
C54 C55 1.520(7) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.538(6) . ?
C55 H55 1.0000 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C61 C63 1.523(6) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 C63 1.520(6) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C64 1.517(5) . ?
C63 H63 1.0000 . ?
C64 N5 1.360(5) . ?
C64 C65 1.367(5) . ?
C65 C66 1.404(5) . ?
C65 H65 0.9500 . ?
C66 N6 1.340(5) . ?
C66 C67 1.501(5) . ?
C67 C70 1.536(5) . ?
C67 C68 1.536(5) . ?
C67 C69 1.545(5) . ?
C68 C73 1.520(5) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 C75 1.529(5) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 C71 1.539(5) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C72 1.520(6) . ?
C71 C76 1.528(6) . ?
C71 H71 1.0000 . ?
C72 C73 1.530(6) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.529(6) . ?
C73 H73 1.0000 . ?
C74 C75 1.527(6) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 C76 1.528(6) . ?
C75 H75 1.0000 . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
B1 N5 1.535(5) . ?
B1 N3 1.555(5) . ?
B1 N1 1.587(5) . ?
B1 Yb1 3.200(4) . ?
B1 H1B1 1.19(3) . ?
N1 N2 1.408(4) . ?
N1 Yb1 2.723(3) . ?
N2 Yb1 2.551(3) . ?
N3 N4 1.373(4) . ?
N4 Yb1 2.457(3) . ?
N5 N6 1.379(4) . ?
N6 Yb1 2.452(3) . ?
Yb1 H1A 2.62(5) . ?

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 Yb1 62.5(2) . . ?
C2 C1 H1B 107(3) . . ?
Yb1 C1 H1B 125(4) . . ?
C2 C1 H1A 117(3) . . ?
Yb1 C1 H1A 54(3) . . ?
H1B C1 H1A 104(4) . . ?
C2 C1 H1C 110(3) . . ?
Yb1 C1 H1C 120(3) . . ?
H1B C1 H1C 114(4) . . ?
H1A C1 H1C 106(4) . . ?
C3 C2 C9 122.3(4) . . ?
C3 C2 C1 117.7(4) . . ?
C9 C2 C1 114.8(4) . . ?
C3 C2 Yb1 74.1(2) . . ?
C9 C2 Yb1 130.5(3) . . ?
C1 C2 Yb1 87.8(3) . . ?
C2 C3 C4 121.8(4) . . ?
C2 C3 C8 124.4(4) . . ?
C4 C3 C8 113.3(4) . . ?
C2 C3 Yb1 75.4(2) . . ?
C4 C3 Yb1 78.3(2) . . ?
C8 C3 Yb1 111.2(2) . . ?
C5 C4 C3 122.0(4) . . ?
C5 C4 Yb1 118.5(3) . . ?
C3 C4 Yb1 71.5(2) . . ?
C5 C4 H4 119.0 . . ?
C3 C4 H4 119.0 . . ?
Yb1 C4 H4 80.5 . . ?
C6 C5 C4 122.2(4) . . ?
C6 C5 H5 118.9 . . ?
C4 C5 H5 118.9 . . ?
C5 C6 C7 117.2(4) . . ?
C5 C6 H6 121.4 . . ?
C7 C6 H6 121.4 . . ?
C8 C7 C6 122.4(5) . . ?
C8 C7 H7 118.8 . . ?
C6 C7 H7 118.8 . . ?
C7 C8 C3 122.7(4) . . ?
C7 C8 H8 118.6 . . ?
C3 C8 H8 118.6 . . ?
C14 C9 C10 116.4(4) . . ?
C14 C9 C2 123.2(4) . . ?
C10 C9 C2 120.1(4) . . ?
C11 C10 C9 121.7(4) . . ?
C11 C10 H10 119.2 . . ?
C9 C10 H10 119.2 . . ?
C12 C11 C10 120.5(4) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C13 C12 C11 118.3(4) . . ?
C13 C12 H12 120.9 . . ?
C11 C12 H12 120.9 . . ?
C12 C13 C14 121.9(4) . . ?
C12 C13 H13 119.1 . . ?
C14 C13 H13 119.1 . . ?
C13 C14 C9 121.2(4) . . ?
C13 C14 H14 119.4 . . ?
C9 C14 H14 119.4 . . ?
C23 C21 H21A 109.5 . . ?
C23 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C23 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C22 110.9(3) . . ?
C24 C23 C21 112.7(3) . . ?
C22 C23 C21 110.1(4) . . ?
C24 C23 H23 107.6 . . ?
C22 C23 H23 107.6 . . ?
C21 C23 H23 107.6 . . ?
C25 C24 N1 108.5(3) . . ?
C25 C24 C23 130.8(4) . . ?
N1 C24 C23 120.7(3) . . ?
C24 C25 C26 106.2(3) . . ?
C24 C25 H25 126.9 . . ?
C26 C25 H25 126.9 . . ?
N2 C26 C25 110.6(3) . . ?
N2 C26 C27 121.3(3) . . ?
C25 C26 C27 127.9(4) . . ?
C26 C27 C28 110.9(3) . . ?
C26 C27 C30 112.0(3) . . ?
C28 C27 C30 109.4(4) . . ?
C26 C27 C29 107.8(3) . . ?
C28 C27 C29 108.7(4) . . ?
C30 C27 C29 108.0(4) . . ?
C27 C28 C33 109.7(4) . . ?
C27 C28 H28A 109.7 . . ?
C33 C28 H28A 109.7 . . ?
C27 C28 H28B 109.7 . . ?
C33 C28 H28B 109.7 . . ?
H28A C28 H28B 108.2 . . ?
C35 C29 C27 110.1(4) . . ?
C35 C29 H29A 109.6 . . ?
C27 C29 H29A 109.6 . . ?
C35 C29 H29B 109.6 . . ?
C27 C29 H29B 109.6 . . ?
H29A C29 H29B 108.2 . . ?
C31 C30 C27 110.4(4) . . ?
C31 C30 H30A 109.6 . . ?
C27 C30 H30A 109.6 . . ?
C31 C30 H30B 109.6 . . ?
C27 C30 H30B 109.6 . . ?
H30A C30 H30B 108.1 . . ?
C30 C31 C36 109.2(4) . . ?
C30 C31 C32 109.6(4) . . ?
C36 C31 C32 109.3(4) . . ?
C30 C31 H31 109.6 . . ?
C36 C31 H31 109.6 . . ?
C32 C31 H31 109.6 . . ?
C33 C32 C31 109.9(4) . . ?
C33 C32 H32A 109.7 . . ?
C31 C32 H32A 109.7 . . ?
C33 C32 H32B 109.7 . . ?
C31 C32 H32B 109.7 . . ?
H32A C32 H32B 108.2 . . ?
C32 C33 C34 110.1(5) . . ?
C32 C33 C28 109.5(4) . . ?
C34 C33 C28 109.2(4) . . ?
C32 C33 H33 109.3 . . ?
C34 C33 H33 109.3 . . ?
C28 C33 H33 109.3 . . ?
C33 C34 C35 109.8(4) . . ?
C33 C34 H34A 109.7 . . ?
C35 C34 H34A 109.7 . . ?
C33 C34 H34B 109.7 . . ?
C35 C34 H34B 109.7 . . ?
H34A C34 H34B 108.2 . . ?
C34 C35 C36 110.2(5) . . ?
C34 C35 C29 109.0(4) . . ?
C36 C35 C29 108.9(4) . . ?
C34 C35 H35 109.6 . . ?
C36 C35 H35 109.6 . . ?
C29 C35 H35 109.6 . . ?
C35 C36 C31 109.6(4) . . ?
C35 C36 H36A 109.8 . . ?
C31 C36 H36A 109.8 . . ?
C35 C36 H36B 109.8 . . ?
C31 C36 H36B 109.8 . . ?
H36A C36 H36B 108.2 . . ?
C43 C41 H41A 109.5 . . ?
C43 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C43 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 H42A 109.5 . . ?
C43 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C43 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 C41 110.0(3) . . ?
C44 C43 C42 110.0(3) . . ?
C41 C43 C42 110.8(4) . . ?
C44 C43 H43 108.7 . . ?
C41 C43 H43 108.7 . . ?
C42 C43 H43 108.7 . . ?
N3 C44 C45 107.9(3) . . ?
N3 C44 C43 123.9(3) . . ?
C45 C44 C43 128.1(4) . . ?
C44 C45 C46 105.7(3) . . ?
C44 C45 H45 127.2 . . ?
C46 C45 H45 127.2 . . ?
N4 C46 C45 109.8(3) . . ?
N4 C46 C47 121.1(3) . . ?
C45 C46 C47 129.0(4) . . ?
C46 C47 C48 112.8(3) . . ?
C46 C47 C50 110.2(3) . . ?
C48 C47 C50 108.5(3) . . ?
C46 C47 C49 109.0(3) . . ?
C48 C47 C49 108.0(3) . . ?
C50 C47 C49 108.3(3) . . ?
C47 C48 C55 111.1(3) . . ?
C47 C48 H48A 109.4 . . ?
C55 C48 H48A 109.4 . . ?
C47 C48 H48B 109.4 . . ?
C55 C48 H48B 109.4 . . ?
H48A C48 H48B 108.0 . . ?
C53 C49 C47 110.7(3) . . ?
C53 C49 H49A 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C53 C49 H49B 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 108.1 . . ?
C47 C50 C51 111.0(3) . . ?
C47 C50 H50A 109.4 . . ?
C51 C50 H50A 109.4 . . ?
C47 C50 H50B 109.4 . . ?
C51 C50 H50B 109.4 . . ?
H50A C50 H50B 108.0 . . ?
C52 C51 C56 109.9(4) . . ?
C52 C51 C50 108.6(4) . . ?
C56 C51 C50 108.9(4) . . ?
C52 C51 H51 109.8 . . ?
C56 C51 H51 109.8 . . ?
C50 C51 H51 109.8 . . ?
C51 C52 C53 110.8(4) . . ?
C51 C52 H52A 109.5 . . ?
C53 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C53 C52 H52B 109.5 . . ?
H52A C52 H52B 108.1 . . ?
C52 C53 C49 109.4(4) . . ?
C52 C53 C54 108.8(4) . . ?
C49 C53 C54 109.2(4) . . ?
C52 C53 H53 109.8 . . ?
C49 C53 H53 109.8 . . ?
C54 C53 H53 109.8 . . ?
C55 C54 C53 110.1(4) . . ?
C55 C54 H54A 109.6 . . ?
C53 C54 H54A 109.6 . . ?
C55 C54 H54B 109.6 . . ?
C53 C54 H54B 109.6 . . ?
H54A C54 H54B 108.2 . . ?
C54 C55 C48 109.8(4) . . ?
C54 C55 C56 108.9(4) . . ?
C48 C55 C56 108.8(4) . . ?
C54 C55 H55 109.8 . . ?
C48 C55 H55 109.8 . . ?
C56 C55 H55 109.8 . . ?
C51 C56 C55 109.8(4) . . ?
C51 C56 H56A 109.7 . . ?
C55 C56 H56A 109.7 . . ?
C51 C56 H56B 109.7 . . ?
C55 C56 H56B 109.7 . . ?
H56A C56 H56B 108.2 . . ?
C63 C61 H61A 109.5 . . ?
C63 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C63 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C63 C62 H62A 109.5 . . ?
C63 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C63 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C64 C63 C62 110.9(3) . . ?
C64 C63 C61 112.0(3) . . ?
C62 C63 C61 110.7(4) . . ?
C64 C63 H63 107.7 . . ?
C62 C63 H63 107.7 . . ?
C61 C63 H63 107.7 . . ?
N5 C64 C65 107.7(3) . . ?
N5 C64 C63 122.4(3) . . ?
C65 C64 C63 129.9(3) . . ?
C64 C65 C66 106.7(3) . . ?
C64 C65 H65 126.6 . . ?
C66 C65 H65 126.6 . . ?
N6 C66 C65 109.1(3) . . ?
N6 C66 C67 122.5(3) . . ?
C65 C66 C67 128.2(3) . . ?
C66 C67 C70 112.6(3) . . ?
C66 C67 C68 110.5(3) . . ?
C70 C67 C68 108.6(3) . . ?
C66 C67 C69 109.3(3) . . ?
C70 C67 C69 107.5(3) . . ?
C68 C67 C69 108.2(3) . . ?
C73 C68 C67 111.3(3) . . ?
C73 C68 H68A 109.4 . . ?
C67 C68 H68A 109.4 . . ?
C73 C68 H68B 109.4 . . ?
C67 C68 H68B 109.4 . . ?
H68A C68 H68B 108.0 . . ?
C75 C69 C67 111.1(3) . . ?
C75 C69 H69A 109.4 . . ?
C67 C69 H69A 109.4 . . ?
C75 C69 H69B 109.4 . . ?
C67 C69 H69B 109.4 . . ?
H69A C69 H69B 108.0 . . ?
C67 C70 C71 110.5(3) . . ?
C67 C70 H70A 109.6 . . ?
C71 C70 H70A 109.6 . . ?
C67 C70 H70B 109.6 . . ?
C71 C70 H70B 109.6 . . ?
H70A C70 H70B 108.1 . . ?
C72 C71 C76 109.6(4) . . ?
C72 C71 C70 109.3(4) . . ?
C76 C71 C70 109.4(4) . . ?
C72 C71 H71 109.5 . . ?
C76 C71 H71 109.5 . . ?
C70 C71 H71 109.5 . . ?
C71 C72 C73 110.1(3) . . ?
C71 C72 H72A 109.7 . . ?
C73 C72 H72A 109.7 . . ?
C71 C72 H72B 109.7 . . ?
C73 C72 H72B 109.7 . . ?
H72A C72 H72B 108.2 . . ?
C68 C73 C74 110.3(3) . . ?
C68 C73 C72 108.5(4) . . ?
C74 C73 C72 108.8(4) . . ?
C68 C73 H73 109.7 . . ?
C74 C73 H73 109.7 . . ?
C72 C73 H73 109.7 . . ?
C75 C74 C73 109.8(3) . . ?
C75 C74 H74A 109.7 . . ?
C73 C74 H74A 109.7 . . ?
C75 C74 H74B 109.7 . . ?
C73 C74 H74B 109.7 . . ?
H74A C74 H74B 108.2 . . ?
C76 C75 C74 108.8(4) . . ?
C76 C75 C69 109.6(3) . . ?
C74 C75 C69 109.7(3) . . ?
C76 C75 H75 109.6 . . ?
C74 C75 H75 109.6 . . ?
C69 C75 H75 109.6 . . ?
C75 C76 C71 109.4(3) . . ?
C75 C76 H76A 109.8 . . ?
C71 C76 H76A 109.8 . . ?
C75 C76 H76B 109.8 . . ?
C71 C76 H76B 109.8 . . ?
H76A C76 H76B 108.2 . . ?
N5 B1 N3 110.1(3) . . ?
N5 B1 N1 110.0(3) . . ?
N3 B1 N1 107.5(3) . . ?
N5 B1 Yb1 77.1(2) . . ?
N3 B1 Yb1 75.87(19) . . ?
N1 B1 Yb1 58.25(17) . . ?
N5 B1 H1B1 113.4(16) . . ?
N3 B1 H1B1 104.9(17) . . ?
N1 B1 H1B1 110.7(16) . . ?
Yb1 B1 H1B1 167.8(16) . . ?
C24 N1 N2 108.7(3) . . ?
C24 N1 B1 124.2(3) . . ?
N2 N1 B1 118.4(3) . . ?
C24 N1 Yb1 134.3(2) . . ?
N2 N1 Yb1 67.87(17) . . ?
B1 N1 Yb1 92.0(2) . . ?
C26 N2 N1 106.0(3) . . ?
C26 N2 Yb1 132.2(3) . . ?
N1 N2 Yb1 81.38(18) . . ?
C44 N3 N4 110.1(3) . . ?
C44 N3 B1 130.3(3) . . ?
N4 N3 B1 119.3(3) . . ?
C46 N4 N3 106.5(3) . . ?
C46 N4 Yb1 134.6(2) . . ?
N3 N4 Yb1 110.0(2) . . ?
C64 N5 N6 109.5(3) . . ?
C64 N5 B1 129.9(3) . . ?
N6 N5 B1 119.1(3) . . ?
C66 N6 N5 107.0(3) . . ?
C66 N6 Yb1 141.5(2) . . ?
N5 N6 Yb1 111.6(2) . . ?
N6 Yb1 N4 71.52(10) . . ?
N6 Yb1 N2 101.15(10) . . ?
N4 Yb1 N2 71.85(10) . . ?
N6 Yb1 C3 125.24(11) . . ?
N4 Yb1 C3 152.59(12) . . ?
N2 Yb1 C3 119.02(11) . . ?
N6 Yb1 C2 103.38(11) . . ?
N4 Yb1 C2 174.85(11) . . ?
N2 Yb1 C2 110.48(11) . . ?
C3 Yb1 C2 30.56(12) . . ?
N6 Yb1 N1 72.48(9) . . ?
N4 Yb1 N1 73.18(9) . . ?
N2 Yb1 N1 30.75(9) . . ?
C3 Yb1 N1 129.89(11) . . ?
C2 Yb1 N1 106.35(11) . . ?
N6 Yb1 C4 155.37(12) . . ?
N4 Yb1 C4 130.89(12) . . ?
N2 Yb1 C4 96.68(11) . . ?
C3 Yb1 C4 30.17(12) . . ?
C2 Yb1 C4 53.95(13) . . ?
N1 Yb1 C4 119.87(11) . . ?
N6 Yb1 C1 106.85(13) . . ?
N4 Yb1 C1 151.64(11) . . ?
N2 Yb1 C1 81.00(11) . . ?
C3 Yb1 C1 51.41(13) . . ?
C2 Yb1 C1 29.68(12) . . ?
N1 Yb1 C1 79.33(11) . . ?
C4 Yb1 C1 59.31(14) . . ?
N6 Yb1 B1 50.70(10) . . ?
N4 Yb1 B1 51.07(10) . . ?
N2 Yb1 B1 51.68(10) . . ?
C3 Yb1 B1 156.02(12) . . ?
C2 Yb1 B1 126.44(11) . . ?
N1 Yb1 B1 29.70(9) . . ?
C4 Yb1 B1 148.01(12) . . ?
C1 Yb1 B1 105.05(12) . . ?
N6 Yb1 H1A 108.5(10) . . ?
N4 Yb1 H1A 134.5(11) . . ?
N2 Yb1 H1A 63.4(11) . . ?
C3 Yb1 H1A 65.5(11) . . ?
C2 Yb1 H1A 47.2(11) . . ?
N1 Yb1 H1A 64.4(11) . . ?
C4 Yb1 H1A 65.0(10) . . ?
C1 Yb1 H1A 17.6(11) . . ?
B1 Yb1 H1A 92.5(10) . . ?

_refine_diff_density_max         1.095
_refine_diff_density_min         -0.555
_refine_diff_density_rms         0.099

_chemical_properties_physical    Air-sensitive,Moisture-sensitive
