# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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 1851362'
_audit_update_record             
;
2018-06-25 deposited with the CCDC.
2018-09-11 downloaded from the CCDC.
;


# start Validation Reply Form
_vrf_THETM01_2                   
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The crystals were extremely sensitive and dissolve/decompose 
within a few seconds even when the crystals are handled under perfluorinated 
polyether oil and nitrogen current. Several crystals have been tested and 
this data set is the best one. 
;
_vrf_PLAT201_2                   
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         54 Report
RESPONSE: Due to the high sensitivity of the compound, the crystal obtained 
did not give reliable reflection data at higher angles. To obtain a 
satisfactory ratio between parameters and reflections, all atoms (except for 
the metal cation Yb) were refined with isotropic displacement parameters. A 
structure model with partial anisotropic displacement parameters improve the 
quality factors only marginally and is not satisfactory (R(reflections) = 
0.0732, wR2(reflections) = 0.1799, S = 0.994). This structure model includes 
positional disorder of the whole coordinated Me4TACD ligand, three phenyl 
groups and the THF molecules. They were refined with two alternative positions. 
Site occupancy refinement for the ligand converged to 73(3) % to 27(3) % with 
the sum of the site occupancies constrained to unity. Additionally, restraints 
were applied, such as distance and enhanced rigid bond restraints.
;
_vrf_RINTA01_2                   
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: Due to the high sensitivity of the compound, we observe that the 
crystals even decompose under nitrogen current slowly. The quality of the 
crystals decreases significantly during data acquisition. 
;
_vrf_PLAT020_2                   
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.224 Report
RESPONSE: Due to the high sensitivity of the compound, we observe that the 
crystals even decompose under nitrogen current slowly. The quality of the 
crystals decreases significantly during data acquisition. 
;
# end Validation Reply Form 


_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            DS-245
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H58 N4 Si2 Yb, 2(C4 H8 O)'
_chemical_formula_sum            'C56 H74 N4 O2 Si2 Yb'
_chemical_formula_weight         1064.41

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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'
O O 0.0106 0.0060 '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/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.0291(10)
_cell_length_b                   19.9303(19)
_cell_length_c                   18.7135(17)
_cell_angle_alpha                90
_cell_angle_beta                 110.869(5)
_cell_angle_gamma                90
_cell_volume                     5237.6(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    525
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      15.38

_exptl_crystal_description       rod
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_F_000             2208
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_exptl_absorpt_coefficient_mu    1.875
_shelx_estimated_absorpt_T_min   0.631
_shelx_estimated_absorpt_T_max   0.779
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5256
_exptl_absorpt_correction_T_max  0.7446
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         microsource
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_measurement_device_type  'Bruker APEX CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37917
_diffrn_reflns_av_unetI/netI     0.1367
_diffrn_reflns_av_R_equivalents  0.2238
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.549
_diffrn_reflns_theta_max         20.962
_diffrn_reflns_theta_full        20.962
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             5518
_reflns_number_gt                3395
_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       'SMART (Bruker, 2001)'
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT-PLUS (Bruker, 2009)'
_computing_structure_solution    'SHELXS2013 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL2017/1 (Sheldrick, 2017)'
_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)+(0.1006P)²] 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         5518
_refine_ls_number_parameters     273
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1302
_refine_ls_R_factor_gt           0.0770
_refine_ls_wR_factor_ref         0.2036
_refine_ls_wR_factor_gt          0.1842
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.000
_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
Yb1 Yb 0.76571(5) 0.83820(3) 0.29667(3) 0.0433(3) Uani 1 1 d . . . . .
Si1 Si 0.6056(3) 0.7633(2) 0.3503(2) 0.0479(13) Uiso 1 1 d . . . . .
Si2 Si 0.9477(3) 0.8058(2) 0.4500(2) 0.0409(12) Uiso 1 1 d . . . . .
N1 N 0.8902(9) 0.8364(6) 0.2199(6) 0.045(3) Uiso 1 1 d . . . . .
N2 N 0.8193(10) 0.9583(7) 0.2791(7) 0.060(4) Uiso 1 1 d . . . . .
N3 N 0.6169(10) 0.9179(7) 0.2167(7) 0.068(4) Uiso 1 1 d . . . . .
N4 N 0.6924(8) 0.7874(6) 0.1669(6) 0.037(3) Uiso 1 1 d . . . . .
C1 C 0.9890(11) 0.8140(8) 0.2632(9) 0.059(5) Uiso 1 1 d . . . . .
H1A H 1.023826 0.809091 0.228062 0.089 Uiso 1 1 calc R U . . .
H1B H 0.987407 0.770719 0.287616 0.089 Uiso 1 1 calc R U . . .
H1C H 1.021053 0.847279 0.302467 0.089 Uiso 1 1 calc R U . . .
C2 C 0.8929(12) 0.9055(8) 0.1967(8) 0.053(5) Uiso 1 1 d . . . . .
H2A H 0.832795 0.916103 0.154270 0.064 Uiso 1 1 calc R U . . .
H2B H 0.945862 0.911016 0.177349 0.064 Uiso 1 1 calc R U . . .
C3 C 0.9062(12) 0.9541(9) 0.2613(9) 0.068(5) Uiso 1 1 d . . . . .
H3A H 0.959716 0.939153 0.307146 0.081 Uiso 1 1 calc R U . . .
H3B H 0.922082 0.999069 0.246681 0.081 Uiso 1 1 calc R U . . .
C4 C 0.8381(13) 0.9883(9) 0.3575(9) 0.074(6) Uiso 1 1 d . . . . .
H4A H 0.881643 0.959129 0.396626 0.111 Uiso 1 1 calc R U . . .
H4B H 0.777879 0.992321 0.366465 0.111 Uiso 1 1 calc R U . . .
H4C H 0.866781 1.032781 0.360190 0.111 Uiso 1 1 calc R U . . .
C5 C 0.7468(13) 1.0001(10) 0.2227(10) 0.087(6) Uiso 1 1 d . . . . .
H5A H 0.746682 0.989504 0.170988 0.104 Uiso 1 1 calc R U . . .
H5B H 0.764559 1.047867 0.233184 0.104 Uiso 1 1 calc R U . . .
C6 C 0.6496(13) 0.9901(9) 0.2236(10) 0.070(5) Uiso 1 1 d . . . . .
H6A H 0.604378 1.016031 0.180922 0.084 Uiso 1 1 calc R U . . .
H6B H 0.647114 1.008767 0.271868 0.084 Uiso 1 1 calc R U . . .
C7 C 0.5283(13) 0.9115(9) 0.2316(10) 0.084(6) Uiso 1 1 d . . . . .
H7A H 0.480223 0.941628 0.197484 0.126 Uiso 1 1 calc R U . . .
H7B H 0.539646 0.923593 0.284882 0.126 Uiso 1 1 calc R U . . .
H7C H 0.505592 0.865121 0.222394 0.126 Uiso 1 1 calc R U . . .
C8 C 0.5963(13) 0.8927(8) 0.1386(9) 0.060(5) Uiso 1 1 d . . . . .
H8A H 0.643782 0.911625 0.118708 0.072 Uiso 1 1 calc R U . . .
H8B H 0.532847 0.909386 0.105689 0.072 Uiso 1 1 calc R U . . .
C9 C 0.5973(12) 0.8179(8) 0.1321(9) 0.052(5) Uiso 1 1 d . . . . .
H9A H 0.554672 0.798634 0.156710 0.062 Uiso 1 1 calc R U . . .
H9B H 0.571108 0.805526 0.077233 0.062 Uiso 1 1 calc R U . . .
C10 C 0.6886(11) 0.7150(7) 0.1837(8) 0.047(4) Uiso 1 1 d . . . . .
H10A H 0.658023 0.709080 0.221639 0.056 Uiso 1 1 calc R U . . .
H10B H 0.753439 0.696828 0.204037 0.056 Uiso 1 1 calc R U . . .
H10C H 0.651885 0.691101 0.136664 0.056 Uiso 1 1 calc R U . . .
C11 C 0.7460(10) 0.7962(8) 0.1140(8) 0.041(4) Uiso 1 1 d . . . . .
H11A H 0.730249 0.840572 0.088944 0.050 Uiso 1 1 calc R U . . .
H11B H 0.725010 0.761478 0.073630 0.050 Uiso 1 1 calc R U . . .
C12 C 0.8515(10) 0.7913(8) 0.1532(7) 0.042(4) Uiso 1 1 d . . . . .
H12A H 0.868178 0.744482 0.170362 0.050 Uiso 1 1 calc R U . . .
H12B H 0.882402 0.802042 0.115914 0.050 Uiso 1 1 calc R U . . .
C13 C 0.6491(12) 0.6803(8) 0.4047(8) 0.047(4) Uiso 1 1 d . . . . .
C14 C 0.5895(12) 0.6293(8) 0.4169(8) 0.046(4) Uiso 1 1 d . . . . .
H14 H 0.522498 0.635798 0.398200 0.055 Uiso 1 1 calc R U . . .
C15 C 0.6263(11) 0.5718(8) 0.4546(8) 0.045(4) Uiso 1 1 d . . . . .
H15 H 0.584348 0.539465 0.462555 0.054 Uiso 1 1 calc R U . . .
C16 C 0.7222(11) 0.5589(8) 0.4814(7) 0.041(4) Uiso 1 1 d . . . . .
H16 H 0.746091 0.517622 0.506168 0.049 Uiso 1 1 calc R U . . .
C17 C 0.7838(12) 0.6069(7) 0.4721(8) 0.044(4) Uiso 1 1 d . . . . .
H17 H 0.850662 0.599807 0.491659 0.053 Uiso 1 1 calc R U . . .
C18 C 0.7456(11) 0.6649(8) 0.4339(7) 0.043(4) Uiso 1 1 d . . . . .
H18 H 0.788514 0.696989 0.426931 0.051 Uiso 1 1 calc R U . . .
C19 C 0.4821(12) 0.7335(9) 0.2782(9) 0.057(5) Uiso 1 1 d . . . . .
C20 C 0.4756(12) 0.6771(8) 0.2327(8) 0.053(5) Uiso 1 1 d . . . . .
H20 H 0.531996 0.652330 0.239511 0.064 Uiso 1 1 calc R U . . .
C21 C 0.3886(13) 0.6544(9) 0.1765(9) 0.068(5) Uiso 1 1 d . . . . .
H21 H 0.384719 0.614677 0.147410 0.082 Uiso 1 1 calc R U . . .
C22 C 0.3113(15) 0.6942(10) 0.1677(11) 0.083(6) Uiso 1 1 d . . . . .
H22 H 0.252834 0.681054 0.129636 0.099 Uiso 1 1 calc R U . . .
C23 C 0.3098(17) 0.7504(11) 0.2077(12) 0.105(8) Uiso 1 1 d . . . . .
H23 H 0.252784 0.774869 0.199519 0.126 Uiso 1 1 calc R U . . .
C24 C 0.4011(15) 0.7716(11) 0.2645(10) 0.085(6) Uiso 1 1 d . . . . .
H24 H 0.404432 0.811975 0.292273 0.102 Uiso 1 1 calc R U . . .
C25 C 0.5669(11) 0.8181(7) 0.4194(8) 0.043(4) Uiso 1 1 d . . . . .
C26 C 0.5087(11) 0.7952(9) 0.4576(8) 0.054(5) Uiso 1 1 d . . . . .
H26 H 0.484528 0.750752 0.448322 0.065 Uiso 1 1 calc R U . . .
C27 C 0.4848(12) 0.8348(9) 0.5088(9) 0.059(5) Uiso 1 1 d . . . . .
H27 H 0.444394 0.817746 0.533641 0.070 Uiso 1 1 calc R U . . .
C28 C 0.5199(12) 0.8987(9) 0.5234(9) 0.061(5) Uiso 1 1 d . . . . .
H28 H 0.503202 0.926082 0.558316 0.073 Uiso 1 1 calc R U . . .
C29 C 0.5771(12) 0.9231(9) 0.4892(9) 0.063(5) Uiso 1 1 d . . . . .
H29 H 0.601500 0.967396 0.499674 0.075 Uiso 1 1 calc R U . . .
C30 C 0.6011(12) 0.8823(8) 0.4373(9) 0.058(5) Uiso 1 1 d . . . . .
H30 H 0.642568 0.899801 0.413679 0.070 Uiso 1 1 calc R U . . .
C31 C 0.9853(10) 0.7146(7) 0.4695(8) 0.040(4) Uiso 1 1 d . . . . .
C32 C 0.9745(11) 0.6696(8) 0.4083(9) 0.052(4) Uiso 1 1 d . . . . .
H32 H 0.944634 0.685469 0.357408 0.062 Uiso 1 1 calc R U . . .
C33 C 1.0059(12) 0.6029(9) 0.4193(9) 0.060(5) Uiso 1 1 d . . . . .
H33 H 0.996882 0.574639 0.376343 0.072 Uiso 1 1 calc R U . . .
C34 C 1.0500(13) 0.5781(10) 0.4925(10) 0.075(6) Uiso 1 1 d . . . . .
H34 H 1.073509 0.533399 0.500802 0.090 Uiso 1 1 calc R U . . .
C35 C 1.0586(13) 0.6208(9) 0.5536(10) 0.070(5) Uiso 1 1 d . . . . .
H35 H 1.086479 0.604199 0.604318 0.084 Uiso 1 1 calc R U . . .
C36 C 1.0280(11) 0.6862(8) 0.5425(9) 0.053(5) Uiso 1 1 d . . . . .
H36 H 1.036142 0.713418 0.586052 0.063 Uiso 1 1 calc R U . . .
C37 C 0.9345(11) 0.8376(8) 0.5433(8) 0.047(4) Uiso 1 1 d . . . . .
C38 C 0.8500(13) 0.8577(8) 0.5443(9) 0.060(5) Uiso 1 1 d . . . . .
H38 H 0.796184 0.853134 0.498542 0.072 Uiso 1 1 calc R U . . .
C39 C 0.8354(14) 0.8854(9) 0.6092(10) 0.072(6) Uiso 1 1 d . . . . .
H39 H 0.774262 0.899397 0.607620 0.087 Uiso 1 1 calc R U . . .
C40 C 0.9138(13) 0.8906(9) 0.6737(9) 0.065(5) Uiso 1 1 d . . . . .
H40 H 0.906513 0.909646 0.717809 0.079 Uiso 1 1 calc R U . . .
C41 C 0.9991(16) 0.8710(10) 0.6786(11) 0.074(6) Uiso 1 1 d . . . . .
H41 H 1.057(12) 0.858(8) 0.721(9) 0.089 Uiso 1 1 d . U . . .
C42 C 1.0137(12) 0.8436(8) 0.6141(8) 0.052(4) Uiso 1 1 d . . . . .
H42 H 1.075312 0.829287 0.617419 0.062 Uiso 1 1 calc R U . . .
C43 C 1.0692(11) 0.8461(8) 0.4600(8) 0.047(4) Uiso 1 1 d . . . . .
C44 C 1.0843(13) 0.9141(9) 0.4765(8) 0.062(5) Uiso 1 1 d . . . . .
H44 H 1.037741 0.940119 0.487405 0.074 Uiso 1 1 calc R U . . .
C45 C 1.1732(13) 0.9456(9) 0.4768(9) 0.066(5) Uiso 1 1 d . . . . .
H45 H 1.183617 0.992424 0.485027 0.079 Uiso 1 1 calc R U . . .
C46 C 1.2363(15) 0.9076(10) 0.4657(10) 0.082(6) Uiso 1 1 d . . . . .
H46 H 1.294572 0.928601 0.469599 0.098 Uiso 1 1 calc R U . . .
C47 C 1.2297(16) 0.8439(11) 0.4498(11) 0.090(7) Uiso 1 1 d . . . . .
H47 H 1.278723 0.819691 0.440165 0.108 Uiso 1 1 calc R U . . .
C48 C 1.1411(12) 0.8122(9) 0.4479(8) 0.056(5) Uiso 1 1 d . . . . .
H48 H 1.133356 0.765422 0.437734 0.068 Uiso 1 1 calc R U . . .
O1 O 0.4016(17) 0.8618(12) -0.0049(14) 0.192(9) Uiso 1 1 d . . . . .
C49 C 0.334(2) 0.8832(14) -0.0754(14) 0.135(10) Uiso 1 1 d . . . . .
H49A H 0.337241 0.932613 -0.079272 0.162 Uiso 1 1 calc R U . . .
H49B H 0.349923 0.863295 -0.117856 0.162 Uiso 1 1 calc R U . . .
C50 C 0.244(2) 0.8649(15) -0.0825(16) 0.155(11) Uiso 1 1 d . . . . .
H50A H 0.222726 0.824156 -0.114422 0.186 Uiso 1 1 calc R U . . .
H50B H 0.197492 0.901590 -0.104549 0.186 Uiso 1 1 calc R U . . .
C51 C 0.256(3) 0.8508(17) 0.004(2) 0.199(15) Uiso 1 1 d . . . . .
H51A H 0.246936 0.892477 0.029407 0.239 Uiso 1 1 calc R U . . .
H51B H 0.209638 0.816865 0.007364 0.239 Uiso 1 1 calc R U . . .
C52 C 0.344(3) 0.8282(19) 0.037(2) 0.228(18) Uiso 1 1 d . . . . .
H52A H 0.346224 0.778824 0.031835 0.274 Uiso 1 1 calc R U . . .
H52B H 0.369782 0.840013 0.091827 0.274 Uiso 1 1 calc R U . . .
O2 O 0.8535(11) 0.4859(8) 0.2847(8) 0.104(5) Uiso 1 1 d . . . . .
C53 C 0.7892(15) 0.4466(11) 0.2220(12) 0.102(7) Uiso 1 1 d . . . . .
H53A H 0.788655 0.399788 0.239389 0.122 Uiso 1 1 calc R U . . .
H53B H 0.813772 0.446147 0.179446 0.122 Uiso 1 1 calc R U . . .
C54 C 0.6890(17) 0.4728(12) 0.1927(13) 0.117(8) Uiso 1 1 d . . . . .
H54A H 0.675957 0.497224 0.143968 0.140 Uiso 1 1 calc R U . . .
H54B H 0.642932 0.435436 0.184024 0.140 Uiso 1 1 calc R U . . .
C55 C 0.682(2) 0.5180(15) 0.2521(16) 0.168(12) Uiso 1 1 d . . . . .
H55A H 0.667329 0.564420 0.232494 0.201 Uiso 1 1 calc R U . . .
H55B H 0.632252 0.502794 0.271695 0.201 Uiso 1 1 calc R U . . .
C56 C 0.7757(17) 0.5142(13) 0.3110(13) 0.129(9) Uiso 1 1 d . . . . .
H56A H 0.771611 0.485794 0.353159 0.154 Uiso 1 1 calc R U . . .
H56B H 0.794765 0.559734 0.331861 0.154 Uiso 1 1 calc R 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
Yb1 N4 2.496(11) . ?
Yb1 N2 2.583(14) . ?
Yb1 N3 2.717(14) . ?
Yb1 N1 2.734(12) . ?
Yb1 C10 3.178(15) . ?
Yb1 Si2 3.247(4) . ?
Yb1 Si1 3.278(5) . ?
Si1 C13 1.930(16) . ?
Si1 C25 1.935(15) . ?
Si1 C19 1.958(17) . ?
Si2 C31 1.899(15) . ?
Si2 C37 1.933(15) . ?
Si2 C43 1.941(17) . ?
N1 C2 1.449(17) . ?
N1 C12 1.479(16) . ?
N1 C1 1.485(19) . ?
N2 C3 1.461(19) . ?
N2 C5 1.48(2) . ?
N2 C4 1.515(18) . ?
N3 C7 1.46(2) . ?
N3 C8 1.470(18) . ?
N3 C6 1.51(2) . ?
N4 C9 1.474(18) . ?
N4 C10 1.484(18) . ?
N4 C11 1.492(16) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.51(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.48(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.50(2) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.494(19) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C18 1.39(2) . ?
C13 C14 1.42(2) . ?
C14 C15 1.356(19) . ?
C14 H14 0.9500 . ?
C15 C16 1.371(19) . ?
C15 H15 0.9500 . ?
C16 C17 1.383(18) . ?
C16 H16 0.9500 . ?
C17 C18 1.373(19) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.38(2) . ?
C19 C20 1.39(2) . ?
C20 C21 1.43(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.37(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.35(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.47(3) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C30 1.37(2) . ?
C25 C26 1.389(19) . ?
C26 C27 1.38(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.37(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.33(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.41(2) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C36 1.406(19) . ?
C31 C32 1.417(19) . ?
C32 C33 1.40(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.38(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.39(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.37(2) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.34(2) . ?
C37 C42 1.44(2) . ?
C38 C39 1.42(2) . ?
C38 H38 0.9500 . ?
C39 C40 1.36(2) . ?
C39 H39 0.9500 . ?
C40 C41 1.31(2) . ?
C40 H40 0.9500 . ?
C41 C42 1.41(2) . ?
C41 H41 0.98(16) . ?
C42 H42 0.9500 . ?
C43 C48 1.36(2) . ?
C43 C44 1.39(2) . ?
C44 C45 1.47(2) . ?
C44 H44 0.9500 . ?
C45 C46 1.29(2) . ?
C45 H45 0.9500 . ?
C46 C47 1.30(2) . ?
C46 H46 0.9500 . ?
C47 C48 1.46(2) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
O1 C49 1.41(3) . ?
O1 C52 1.51(4) . ?
C49 C50 1.37(3) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.59(4) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.32(4) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
O2 C53 1.45(2) . ?
O2 C56 1.53(2) . ?
C53 C54 1.50(3) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.47(3) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.45(3) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?

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
N4 Yb1 N2 107.6(4) . . ?
N4 Yb1 N3 73.1(4) . . ?
N2 Yb1 N3 67.7(4) . . ?
N4 Yb1 N1 68.4(4) . . ?
N2 Yb1 N1 69.1(4) . . ?
N3 Yb1 N1 107.5(4) . . ?
N4 Yb1 C10 27.1(3) . . ?
N2 Yb1 C10 133.5(4) . . ?
N3 Yb1 C10 93.0(4) . . ?
N1 Yb1 C10 78.3(4) . . ?
N4 Yb1 Si2 136.1(3) . . ?
N2 Yb1 Si2 95.4(3) . . ?
N3 Yb1 Si2 150.7(3) . . ?
N1 Yb1 Si2 86.7(3) . . ?
C10 Yb1 Si2 115.2(3) . . ?
N4 Yb1 Si1 89.7(3) . . ?
N2 Yb1 Si1 139.2(3) . . ?
N3 Yb1 Si1 83.4(3) . . ?
N1 Yb1 Si1 150.3(3) . . ?
C10 Yb1 Si1 73.6(3) . . ?
Si2 Yb1 Si1 96.78(11) . . ?
C13 Si1 C25 104.9(6) . . ?
C13 Si1 C19 99.4(7) . . ?
C25 Si1 C19 101.2(7) . . ?
C13 Si1 Yb1 113.8(5) . . ?
C25 Si1 Yb1 112.1(5) . . ?
C19 Si1 Yb1 123.1(5) . . ?
C31 Si2 C37 105.0(6) . . ?
C31 Si2 C43 99.9(7) . . ?
C37 Si2 C43 100.0(7) . . ?
C31 Si2 Yb1 117.3(5) . . ?
C37 Si2 Yb1 114.0(5) . . ?
C43 Si2 Yb1 118.0(5) . . ?
C2 N1 C12 111.6(11) . . ?
C2 N1 C1 108.7(12) . . ?
C12 N1 C1 107.0(11) . . ?
C2 N1 Yb1 104.1(9) . . ?
C12 N1 Yb1 108.3(8) . . ?
C1 N1 Yb1 117.1(9) . . ?
C3 N2 C5 111.1(13) . . ?
C3 N2 C4 111.7(13) . . ?
C5 N2 C4 107.8(14) . . ?
C3 N2 Yb1 108.8(10) . . ?
C5 N2 Yb1 115.5(11) . . ?
C4 N2 Yb1 101.6(9) . . ?
C7 N3 C8 106.1(14) . . ?
C7 N3 C6 111.0(14) . . ?
C8 N3 C6 110.9(13) . . ?
C7 N3 Yb1 118.1(11) . . ?
C8 N3 Yb1 100.8(10) . . ?
C6 N3 Yb1 109.3(10) . . ?
C9 N4 C10 113.0(12) . . ?
C9 N4 C11 109.1(11) . . ?
C10 N4 C11 109.0(11) . . ?
C9 N4 Yb1 106.6(8) . . ?
C10 N4 Yb1 103.0(8) . . ?
C11 N4 Yb1 116.2(8) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 112.3(13) . . ?
N1 C2 H2A 109.1 . . ?
C3 C2 H2A 109.1 . . ?
N1 C2 H2B 109.1 . . ?
C3 C2 H2B 109.1 . . ?
H2A C2 H2B 107.9 . . ?
N2 C3 C2 110.2(14) . . ?
N2 C3 H3A 109.6 . . ?
C2 C3 H3A 109.6 . . ?
N2 C3 H3B 109.6 . . ?
C2 C3 H3B 109.6 . . ?
H3A C3 H3B 108.1 . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C5 C6 113.4(15) . . ?
N2 C5 H5A 108.9 . . ?
C6 C5 H5A 108.9 . . ?
N2 C5 H5B 108.9 . . ?
C6 C5 H5B 108.9 . . ?
H5A C5 H5B 107.7 . . ?
C5 C6 N3 114.8(16) . . ?
C5 C6 H6A 108.6 . . ?
N3 C6 H6A 108.6 . . ?
C5 C6 H6B 108.6 . . ?
N3 C6 H6B 108.6 . . ?
H6A C6 H6B 107.5 . . ?
N3 C7 H7A 109.5 . . ?
N3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N3 C8 C9 114.7(14) . . ?
N3 C8 H8A 108.6 . . ?
C9 C8 H8A 108.6 . . ?
N3 C8 H8B 108.6 . . ?
C9 C8 H8B 108.6 . . ?
H8A C8 H8B 107.6 . . ?
N4 C9 C8 114.2(14) . . ?
N4 C9 H9A 108.7 . . ?
C8 C9 H9A 108.7 . . ?
N4 C9 H9B 108.7 . . ?
C8 C9 H9B 108.7 . . ?
H9A C9 H9B 107.6 . . ?
N4 C10 Yb1 49.9(6) . . ?
N4 C10 H10A 109.5 . . ?
Yb1 C10 H10A 76.4 . . ?
N4 C10 H10B 109.5 . . ?
Yb1 C10 H10B 87.2 . . ?
H10A C10 H10B 109.5 . . ?
N4 C10 H10C 109.5 . . ?
Yb1 C10 H10C 158.1 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N4 C11 C12 113.4(11) . . ?
N4 C11 H11A 108.9 . . ?
C12 C11 H11A 108.9 . . ?
N4 C11 H11B 108.9 . . ?
C12 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
N1 C12 C11 113.8(12) . . ?
N1 C12 H12A 108.8 . . ?
C11 C12 H12A 108.8 . . ?
N1 C12 H12B 108.8 . . ?
C11 C12 H12B 108.8 . . ?
H12A C12 H12B 107.7 . . ?
C18 C13 C14 114.0(14) . . ?
C18 C13 Si1 120.4(12) . . ?
C14 C13 Si1 125.5(12) . . ?
C15 C14 C13 121.5(16) . . ?
C15 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
C14 C15 C16 122.0(16) . . ?
C14 C15 H15 119.0 . . ?
C16 C15 H15 119.0 . . ?
C15 C16 C17 119.2(15) . . ?
C15 C16 H16 120.4 . . ?
C17 C16 H16 120.4 . . ?
C18 C17 C16 118.3(15) . . ?
C18 C17 H17 120.9 . . ?
C16 C17 H17 120.9 . . ?
C17 C18 C13 125.1(15) . . ?
C17 C18 H18 117.5 . . ?
C13 C18 H18 117.5 . . ?
C24 C19 C20 117.7(17) . . ?
C24 C19 Si1 121.3(14) . . ?
C20 C19 Si1 120.6(14) . . ?
C19 C20 C21 123.6(17) . . ?
C19 C20 H20 118.2 . . ?
C21 C20 H20 118.2 . . ?
C22 C21 C20 114.8(18) . . ?
C22 C21 H21 122.6 . . ?
C20 C21 H21 122.6 . . ?
C23 C22 C21 127(2) . . ?
C23 C22 H22 116.7 . . ?
C21 C22 H22 116.7 . . ?
C22 C23 C24 116(2) . . ?
C22 C23 H23 121.8 . . ?
C24 C23 H23 121.8 . . ?
C19 C24 C23 121(2) . . ?
C19 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C30 C25 C26 115.5(14) . . ?
C30 C25 Si1 120.9(12) . . ?
C26 C25 Si1 123.5(12) . . ?
C27 C26 C25 122.3(16) . . ?
C27 C26 H26 118.8 . . ?
C25 C26 H26 118.8 . . ?
C28 C27 C26 119.6(17) . . ?
C28 C27 H27 120.2 . . ?
C26 C27 H27 120.2 . . ?
C29 C28 C27 120.7(17) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C28 C29 C30 119.3(18) . . ?
C28 C29 H29 120.4 . . ?
C30 C29 H29 120.4 . . ?
C25 C30 C29 122.7(16) . . ?
C25 C30 H30 118.7 . . ?
C29 C30 H30 118.7 . . ?
C36 C31 C32 114.4(14) . . ?
C36 C31 Si2 125.0(11) . . ?
C32 C31 Si2 120.6(11) . . ?
C33 C32 C31 123.1(15) . . ?
C33 C32 H32 118.5 . . ?
C31 C32 H32 118.5 . . ?
C34 C33 C32 120.1(16) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C33 C34 C35 117.8(18) . . ?
C33 C34 H34 121.1 . . ?
C35 C34 H34 121.1 . . ?
C36 C35 C34 121.8(17) . . ?
C36 C35 H35 119.1 . . ?
C34 C35 H35 119.1 . . ?
C35 C36 C31 122.8(15) . . ?
C35 C36 H36 118.6 . . ?
C31 C36 H36 118.6 . . ?
C38 C37 C42 116.1(14) . . ?
C38 C37 Si2 121.0(12) . . ?
C42 C37 Si2 122.9(12) . . ?
C37 C38 C39 124.4(17) . . ?
C37 C38 H38 117.8 . . ?
C39 C38 H38 117.8 . . ?
C40 C39 C38 116.1(18) . . ?
C40 C39 H39 122.0 . . ?
C38 C39 H39 122.0 . . ?
C41 C40 C39 123.9(19) . . ?
C41 C40 H40 118.0 . . ?
C39 C40 H40 118.0 . . ?
C40 C41 C42 120.0(19) . . ?
C40 C41 H41 135(10) . . ?
C42 C41 H41 103(9) . . ?
C41 C42 C37 119.5(17) . . ?
C41 C42 H42 120.3 . . ?
C37 C42 H42 120.3 . . ?
C48 C43 C44 116.4(16) . . ?
C48 C43 Si2 123.6(13) . . ?
C44 C43 Si2 119.9(13) . . ?
C43 C44 C45 119.5(17) . . ?
C43 C44 H44 120.3 . . ?
C45 C44 H44 120.3 . . ?
C46 C45 C44 117.9(19) . . ?
C46 C45 H45 121.0 . . ?
C44 C45 H45 121.0 . . ?
C45 C46 C47 128(2) . . ?
C45 C46 H46 116.2 . . ?
C47 C46 H46 116.2 . . ?
C46 C47 C48 115(2) . . ?
C46 C47 H47 122.5 . . ?
C48 C47 H47 122.5 . . ?
C43 C48 C47 123.5(17) . . ?
C43 C48 H48 118.2 . . ?
C47 C48 H48 118.2 . . ?
C49 O1 C52 105(2) . . ?
C50 C49 O1 112(2) . . ?
C50 C49 H49A 109.3 . . ?
O1 C49 H49A 109.3 . . ?
C50 C49 H49B 109.3 . . ?
O1 C49 H49B 109.3 . . ?
H49A C49 H49B 108.0 . . ?
C49 C50 C51 101(3) . . ?
C49 C50 H50A 111.5 . . ?
C51 C50 H50A 111.5 . . ?
C49 C50 H50B 111.5 . . ?
C51 C50 H50B 111.5 . . ?
H50A C50 H50B 109.3 . . ?
C52 C51 C50 106(3) . . ?
C52 C51 H51A 110.6 . . ?
C50 C51 H51A 110.6 . . ?
C52 C51 H51B 110.6 . . ?
C50 C51 H51B 110.6 . . ?
H51A C51 H51B 108.8 . . ?
C51 C52 O1 106(3) . . ?
C51 C52 H52A 110.6 . . ?
O1 C52 H52A 110.6 . . ?
C51 C52 H52B 110.6 . . ?
O1 C52 H52B 110.6 . . ?
H52A C52 H52B 108.7 . . ?
C53 O2 C56 95.4(15) . . ?
O2 C53 C54 113.6(18) . . ?
O2 C53 H53A 108.8 . . ?
C54 C53 H53A 108.8 . . ?
O2 C53 H53B 108.8 . . ?
C54 C53 H53B 108.8 . . ?
H53A C53 H53B 107.7 . . ?
C55 C54 C53 106(2) . . ?
C55 C54 H54A 110.6 . . ?
C53 C54 H54A 110.6 . . ?
C55 C54 H54B 110.6 . . ?
C53 C54 H54B 110.6 . . ?
H54A C54 H54B 108.7 . . ?
C56 C55 C54 103(2) . . ?
C56 C55 H55A 111.1 . . ?
C54 C55 H55A 111.1 . . ?
C56 C55 H55B 111.1 . . ?
C54 C55 H55B 111.1 . . ?
H55A C55 H55B 109.1 . . ?
C55 C56 O2 115(2) . . ?
C55 C56 H56A 108.5 . . ?
O2 C56 H56A 108.5 . . ?
C55 C56 H56B 108.5 . . ?
O2 C56 H56B 108.5 . . ?
H56A C56 H56B 107.5 . . ?

_refine_diff_density_max         0.937
_refine_diff_density_min         -1.107
_refine_diff_density_rms         0.141

_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: thf'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-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 1851363'
_audit_update_record             
;
2018-06-25 deposited with the CCDC.
2018-09-11 downloaded from the CCDC.
;


# start Validation Reply Form
_vrf_PLAT971_6                   
;
PROBLEM: Check Calcd Resid. Dens.  1.01A   From Yb1            -3.13 eA-3  
RESPONSE: This alert is at least in part due to the "high" resolution of our 
experiment and significantly alleviated at Theta(max) = 20.999; we then 
observe a residual density maximum of only 1.62 eA-3 at 1.20 A from Yb1 and 
a residual density minimum of only -1.96 eA-3 at 1.05 A from Yb1.
;
_vrf_PLAT972_6                   
;
PROBLEM: Check Calcd Resid. Dens.  0.99A   From Yb1            -2.30 eA-3
RESPONSE: This alert is at least in part due to the "high" resolution of our 
experiment and significantly alleviated at Theta(max) = 20.999; we then 
observe a residual density maximum of only 1.62 eA-3 at 1.20 A from Yb1 and 
a residual density minimum of only -1.96 eA-3 at 1.05 A from Yb1.
;
# end Validation Reply Form 


_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            'DS602a (n17_b03)'
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H36 B, C19 H35 N4 Yb, 3(C4 H8 O)'
_chemical_formula_sum            'C63 H95 B N4 O3 Yb'
_chemical_formula_weight         1140.27

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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                   12.3940(14)
_cell_length_b                   13.0452(16)
_cell_length_c                   19.0172(19)
_cell_angle_alpha                102.769(5)
_cell_angle_beta                 92.103(6)
_cell_angle_gamma                94.209(5)
_cell_volume                     2986.2(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2893
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      19.00

_exptl_crystal_description       rod
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_F_000             1200
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    1.612
_shelx_estimated_absorpt_T_min   0.739
_shelx_estimated_absorpt_T_max   0.896
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5481
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         microsource
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_measurement_device_type  'Bruker APEX CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43760
_diffrn_reflns_av_unetI/netI     0.1083
_diffrn_reflns_av_R_equivalents  0.1157
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.032
_diffrn_reflns_theta_max         25.714
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11108
_reflns_number_gt                8550
_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       'SMART (Bruker, 2001)'
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT-PLUS (Bruker, 2009)'
_computing_structure_solution    'SHELXS2013 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL2017/1 (Sheldrick, 2017)'
_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)+(0.0829P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11108
_refine_ls_number_parameters     661
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0865
_refine_ls_R_factor_gt           0.0596
_refine_ls_wR_factor_ref         0.1515
_refine_ls_wR_factor_gt          0.1368
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.004
_refine_ls_shift/su_max          0.000
_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
Yb1 Yb 0.20735(2) 0.09460(2) 0.87086(2) 0.02112(11) Uani 1 1 d . . . . .
N1 N 0.1217(4) 0.2612(4) 0.9330(3) 0.0263(13) Uani 1 1 d . . . . .
N2 N 0.0474(4) 0.1151(4) 0.7899(3) 0.0250(12) Uani 1 1 d . . . . .
N3 N 0.2767(5) 0.1007(4) 0.7502(3) 0.0271(13) Uani 1 1 d . . . . .
N4 N 0.3519(5) 0.2505(4) 0.8919(3) 0.0283(13) Uani 1 1 d . . . . .
C1 C 0.0125(6) 0.2589(6) 0.8946(4) 0.0302(16) Uani 1 1 d . . . . .
H1A H -0.013295 0.330440 0.907003 0.036 Uiso 1 1 calc R U . . .
H1B H -0.039649 0.210781 0.912564 0.036 Uiso 1 1 calc R U . . .
C2 C 0.0133(6) 0.2237(5) 0.8133(4) 0.0298(16) Uani 1 1 d . . . . .
H2A H -0.060271 0.226302 0.791919 0.036 Uiso 1 1 calc R U . . .
H2B H 0.063269 0.273100 0.794837 0.036 Uiso 1 1 calc R U . . .
C3 C 0.0818(6) 0.0972(6) 0.7143(4) 0.0311(16) Uani 1 1 d . . . . .
H3A H 0.030675 0.128152 0.685261 0.037 Uiso 1 1 calc R U . . .
H3B H 0.078313 0.020414 0.693437 0.037 Uiso 1 1 calc R U . . .
C4 C 0.1956(6) 0.1451(5) 0.7091(4) 0.0299(16) Uani 1 1 d . . . . .
H4A H 0.213635 0.131938 0.657799 0.036 Uiso 1 1 calc R U . . .
H4B H 0.198550 0.222371 0.727995 0.036 Uiso 1 1 calc R U . . .
C5 C 0.3820(6) 0.1709(6) 0.7636(4) 0.0387(18) Uani 1 1 d . . . . .
H5A H 0.402007 0.189721 0.717901 0.046 Uiso 1 1 calc R U . . .
H5B H 0.440090 0.130902 0.778793 0.046 Uiso 1 1 calc R U . . .
C6 C 0.3752(6) 0.2717(6) 0.8211(4) 0.0367(18) Uani 1 1 d . . . . .
H6A H 0.444725 0.315654 0.825382 0.044 Uiso 1 1 calc R U . . .
H6B H 0.317599 0.312173 0.805869 0.044 Uiso 1 1 calc R U . . .
C7 C 0.3099(6) 0.3434(5) 0.9395(4) 0.0309(16) Uani 1 1 d . . . . .
H7A H 0.352279 0.408112 0.933882 0.037 Uiso 1 1 calc R U . . .
H7B H 0.320445 0.338028 0.990394 0.037 Uiso 1 1 calc R U . . .
C8 C 0.1924(6) 0.3528(5) 0.9234(4) 0.0308(16) Uani 1 1 d . . . . .
H8A H 0.170083 0.417476 0.955564 0.037 Uiso 1 1 calc R U . . .
H8B H 0.182198 0.360483 0.872996 0.037 Uiso 1 1 calc R U . . .
C9 C 0.1049(6) 0.2696(6) 1.0107(4) 0.0314(16) Uani 1 1 d . . . . .
H9A H 0.175146 0.272751 1.036887 0.047 Uiso 1 1 calc R U . . .
H9B H 0.059312 0.207916 1.016800 0.047 Uiso 1 1 calc R U . . .
H9C H 0.069277 0.333795 1.029881 0.047 Uiso 1 1 calc R U . . .
C10 C -0.0468(6) 0.0383(5) 0.7920(4) 0.0323(16) Uani 1 1 d . . . . .
H10A H -0.072553 0.050551 0.841063 0.048 Uiso 1 1 calc R U . . .
H10B H -0.024611 -0.033620 0.778052 0.048 Uiso 1 1 calc R U . . .
H10C H -0.105139 0.047580 0.758382 0.048 Uiso 1 1 calc R U . . .
C11 C 0.3016(6) -0.0039(6) 0.7091(4) 0.0334(17) Uani 1 1 d . . . . .
H11A H 0.234981 -0.051235 0.699009 0.050 Uiso 1 1 calc R U . . .
H11B H 0.354022 -0.033155 0.737480 0.050 Uiso 1 1 calc R U . . .
H11C H 0.332351 0.003089 0.663481 0.050 Uiso 1 1 calc R U . . .
C12 C 0.4526(6) 0.2253(6) 0.9268(4) 0.0373(18) Uani 1 1 d . . . . .
H12A H 0.478684 0.161597 0.897030 0.056 Uiso 1 1 calc R U . . .
H12B H 0.437570 0.213352 0.974680 0.056 Uiso 1 1 calc R U . . .
H12C H 0.508038 0.284366 0.931608 0.056 Uiso 1 1 calc R U . . .
C13 C 0.4344(7) -0.0613(6) 0.8819(5) 0.043(2) Uani 1 1 d . . . . .
H13A H 0.452002 -0.099204 0.835717 0.052 Uiso 1 1 calc R U . . .
H13B H 0.489990 -0.022759 0.915077 0.052 Uiso 1 1 calc R U . . .
C14 C 0.3287(6) -0.0623(5) 0.9008(4) 0.0280(15) Uani 1 1 d . . . . .
C15 C 0.2948(6) -0.0024(5) 0.9698(4) 0.0313(16) Uani 1 1 d . . . . .
H15 H 0.348499 0.035819 1.004586 0.038 Uiso 1 1 calc R U . . .
C16 C 0.1857(6) 0.0001(5) 0.9862(4) 0.0351(18) Uani 1 1 d . . . . .
H16 H 0.167801 0.036250 1.032821 0.042 Uiso 1 1 calc R U . . .
C17 C 0.1024(6) -0.0490(5) 0.9358(4) 0.0271(15) Uani 1 1 d . . . . .
H17 H 0.028594 -0.039274 0.945015 0.032 Uiso 1 1 calc R U . . .
C18 C 0.1324(6) -0.1143(5) 0.8700(4) 0.0279(15) Uani 1 1 d . . . . .
H18 H 0.077669 -0.155157 0.837241 0.033 Uiso 1 1 calc R U . . .
C19 C 0.2395(6) -0.1192(5) 0.8532(4) 0.0280(16) Uani 1 1 d . . . . .
H19 H 0.255554 -0.162005 0.808196 0.034 Uiso 1 1 calc R U . . .
B2 B 0.2380(6) 0.5834(6) 0.2520(4) 0.0215(16) Uani 1 1 d . . . . .
C20 C 0.3099(5) 0.6001(5) 0.3295(3) 0.0220(14) Uani 1 1 d . . . . .
C21 C 0.2710(5) 0.5662(5) 0.3895(3) 0.0229(14) Uani 1 1 d . . . . .
H21 H 0.197765 0.537655 0.386316 0.027 Uiso 1 1 calc R U . . .
C22 C 0.3306(6) 0.5712(5) 0.4525(3) 0.0268(15) Uani 1 1 d . . . . .
C23 C 0.4389(6) 0.6128(5) 0.4578(4) 0.0272(15) Uani 1 1 d . . . . .
H23 H 0.481942 0.617183 0.500931 0.033 Uiso 1 1 calc R U . . .
C24 C 0.4837(5) 0.6476(5) 0.4004(4) 0.0258(15) Uani 1 1 d . . . . .
C25 C 0.4177(5) 0.6411(5) 0.3381(3) 0.0223(14) Uani 1 1 d . . . . .
H25 H 0.448304 0.666224 0.299376 0.027 Uiso 1 1 calc R U . . .
C26 C 0.2821(6) 0.5365(6) 0.5160(4) 0.0369(18) Uani 1 1 d . . . . .
H26A H 0.205560 0.512095 0.504036 0.055 Uiso 1 1 calc R U . . .
H26B H 0.288133 0.595959 0.558048 0.055 Uiso 1 1 calc R U . . .
H26C H 0.321093 0.478792 0.527106 0.055 Uiso 1 1 calc R U . . .
C27 C 0.5987(6) 0.6932(7) 0.4062(4) 0.0419(19) Uani 1 1 d . . . . .
H27A H 0.600664 0.767664 0.403999 0.063 Uiso 1 1 calc R U . . .
H27B H 0.637804 0.654542 0.366221 0.063 Uiso 1 1 calc R U . . .
H27C H 0.633192 0.687316 0.452202 0.063 Uiso 1 1 calc R U . . .
C28 C 0.1064(5) 0.5788(5) 0.2632(3) 0.0208(14) Uani 1 1 d . . . . .
C29 C 0.0290(5) 0.5160(5) 0.2132(3) 0.0227(14) Uani 1 1 d . . . . .
H29 H 0.053724 0.475958 0.169687 0.027 Uiso 1 1 calc R U . . .
C30 C -0.0833(5) 0.5085(5) 0.2235(4) 0.0264(15) Uani 1 1 d . . . . .
C31 C -0.1197(6) 0.5699(5) 0.2869(4) 0.0275(15) Uani 1 1 d . . . . .
H31 H -0.194725 0.565935 0.295573 0.033 Uiso 1 1 calc R U . . .
C32 C -0.0462(6) 0.6373(5) 0.3378(4) 0.0266(15) Uani 1 1 d . . . . .
C33 C 0.0640(5) 0.6409(5) 0.3243(3) 0.0248(15) Uani 1 1 d . . . . .
H33 H 0.112906 0.687934 0.358226 0.030 Uiso 1 1 calc R U . . .
C34 C -0.1610(6) 0.4335(6) 0.1701(4) 0.0356(17) Uani 1 1 d . . . . .
H34A H -0.125161 0.408938 0.125140 0.053 Uiso 1 1 calc R U . . .
H34B H -0.224510 0.469706 0.160298 0.053 Uiso 1 1 calc R U . . .
H34C H -0.184050 0.372905 0.190269 0.053 Uiso 1 1 calc R U . . .
C35 C -0.0842(6) 0.6998(6) 0.4077(4) 0.0358(18) Uani 1 1 d . . . . .
H35A H -0.059188 0.670015 0.447795 0.054 Uiso 1 1 calc R U . . .
H35B H -0.163549 0.696665 0.405280 0.054 Uiso 1 1 calc R U . . .
H35C H -0.054592 0.773451 0.415434 0.054 Uiso 1 1 calc R U . . .
C36 C 0.2647(5) 0.6793(5) 0.2098(3) 0.0198(13) Uani 1 1 d . . . . .
C37 C 0.2474(5) 0.6642(5) 0.1353(3) 0.0224(14) Uani 1 1 d . . . . .
H37 H 0.224668 0.595209 0.108084 0.027 Uiso 1 1 calc R U . . .
C38 C 0.2620(5) 0.7460(5) 0.0984(3) 0.0255(15) Uani 1 1 d . . . . .
C39 C 0.2964(5) 0.8473(5) 0.1383(3) 0.0248(15) Uani 1 1 d . . . . .
H39 H 0.305919 0.903654 0.114270 0.030 Uiso 1 1 calc R U . . .
C40 C 0.3166(5) 0.8666(5) 0.2123(4) 0.0267(15) Uani 1 1 d . . . . .
C41 C 0.2995(5) 0.7829(5) 0.2471(3) 0.0227(14) Uani 1 1 d . . . . .
H41 H 0.311902 0.796758 0.298006 0.027 Uiso 1 1 calc R U . . .
C42 C 0.2424(6) 0.7239(6) 0.0170(4) 0.0318(16) Uani 1 1 d . . . . .
H42A H 0.169863 0.742720 0.005271 0.048 Uiso 1 1 calc R U . . .
H42B H 0.247892 0.648752 -0.003563 0.048 Uiso 1 1 calc R U . . .
H42C H 0.296749 0.765881 -0.003230 0.048 Uiso 1 1 calc R U . . .
C43 C 0.3570(6) 0.9759(5) 0.2556(4) 0.0295(16) Uani 1 1 d . . . . .
H43A H 0.402399 1.011982 0.225889 0.044 Uiso 1 1 calc R U . . .
H43B H 0.399588 0.969668 0.298687 0.044 Uiso 1 1 calc R U . . .
H43C H 0.294939 1.016606 0.270253 0.044 Uiso 1 1 calc R U . . .
C44 C 0.2762(5) 0.4707(5) 0.2050(3) 0.0214(14) Uani 1 1 d . . . . .
C45 C 0.2251(5) 0.3716(5) 0.2070(3) 0.0213(14) Uani 1 1 d . . . . .
H45 H 0.159592 0.369229 0.231279 0.026 Uiso 1 1 calc R U . . .
C46 C 0.2658(5) 0.2770(5) 0.1753(3) 0.0230(14) Uani 1 1 d . . . . .
C47 C 0.3636(6) 0.2792(5) 0.1407(3) 0.0269(15) Uani 1 1 d . . . . .
H47 H 0.393048 0.215063 0.119480 0.032 Uiso 1 1 calc R U . . .
C48 C 0.4176(5) 0.3752(5) 0.1373(3) 0.0221(14) Uani 1 1 d . . . . .
C49 C 0.3722(5) 0.4683(5) 0.1679(3) 0.0239(14) Uani 1 1 d . . . . .
H49 H 0.407958 0.533364 0.163538 0.029 Uiso 1 1 calc R U . . .
C50 C 0.2060(6) 0.1731(5) 0.1801(4) 0.0298(16) Uani 1 1 d . . . . .
H50A H 0.196519 0.172108 0.230866 0.045 Uiso 1 1 calc R U . . .
H50B H 0.247983 0.114648 0.158079 0.045 Uiso 1 1 calc R U . . .
H50C H 0.134826 0.165457 0.154374 0.045 Uiso 1 1 calc R U . . .
C51 C 0.5275(6) 0.3805(6) 0.1035(4) 0.0326(17) Uani 1 1 d . . . . .
H51A H 0.551530 0.309244 0.089331 0.049 Uiso 1 1 calc R U . . .
H51B H 0.580673 0.424983 0.138749 0.049 Uiso 1 1 calc R U . . .
H51C H 0.520583 0.410488 0.060821 0.049 Uiso 1 1 calc R U . . .
O1 O 0.1421(6) 0.9368(5) 0.5431(4) 0.0655(19) Uani 1 1 d . . . . .
C52 C 0.1556(10) 0.9991(8) 0.4905(5) 0.069(3) Uani 1 1 d . . . . .
H52A H 0.190893 1.069823 0.513193 0.082 Uiso 1 1 calc R U . . .
H52B H 0.084390 1.007738 0.468120 0.082 Uiso 1 1 calc R U . . .
C53 C 0.2256(10) 0.9409(8) 0.4345(5) 0.076(3) Uani 1 1 d . . . . .
H53A H 0.276471 0.990567 0.416881 0.091 Uiso 1 1 calc R U . . .
H53B H 0.181049 0.896882 0.392998 0.091 Uiso 1 1 calc R U . . .
C54 C 0.2874(9) 0.8716(8) 0.4765(5) 0.061(3) Uani 1 1 d . . . . .
H54A H 0.308928 0.806985 0.443853 0.074 Uiso 1 1 calc R U . . .
H54B H 0.352331 0.911192 0.504263 0.074 Uiso 1 1 calc R U . . .
C55 C 0.2010(8) 0.8466(7) 0.5255(5) 0.055(2) Uani 1 1 d . . . . .
H55A H 0.152587 0.784407 0.500544 0.067 Uiso 1 1 calc R U . . .
H55B H 0.234350 0.831153 0.569727 0.067 Uiso 1 1 calc R U . . .
O2 O 0.6219(5) 0.2405(4) 0.3211(3) 0.0508(15) Uani 1 1 d . . . . .
C56 C 0.5910(7) 0.3261(6) 0.2898(4) 0.047(2) Uani 1 1 d . . . . .
H56A H 0.576125 0.301226 0.237021 0.056 Uiso 1 1 calc R U . . .
H56B H 0.649905 0.383723 0.298586 0.056 Uiso 1 1 calc R U . . .
C57 C 0.4900(6) 0.3648(6) 0.3257(4) 0.0378(19) Uani 1 1 d . . . . .
H57A H 0.442224 0.392166 0.292514 0.045 Uiso 1 1 calc R U . . .
H57B H 0.508187 0.420344 0.370074 0.045 Uiso 1 1 calc R U . . .
C58 C 0.4378(7) 0.2645(6) 0.3432(5) 0.048(2) Uani 1 1 d . . . . .
H58A H 0.391050 0.280968 0.384610 0.058 Uiso 1 1 calc R U . . .
H58B H 0.394349 0.220724 0.300987 0.058 Uiso 1 1 calc R U . . .
C59 C 0.5360(7) 0.2101(6) 0.3618(5) 0.047(2) Uani 1 1 d . . . . .
H59A H 0.556145 0.232212 0.414084 0.056 Uiso 1 1 calc R U . . .
H59B H 0.519906 0.132566 0.349024 0.056 Uiso 1 1 calc R U . . .
O3 O 0.0354(4) 0.8171(4) 0.6828(3) 0.0430(13) Uani 1 1 d . . . . .
C60 C -0.0545(6) 0.8114(6) 0.6307(4) 0.0354(18) Uani 1 1 d . . . . .
H60A H -0.029290 0.832573 0.586792 0.042 Uiso 1 1 calc R U . . .
H60B H -0.110110 0.858175 0.651605 0.042 Uiso 1 1 calc R U . . .
C61 C -0.0997(7) 0.6972(6) 0.6131(4) 0.0385(18) Uani 1 1 d . . . . .
H61A H -0.137374 0.677373 0.564641 0.046 Uiso 1 1 calc R U . . .
H61B H -0.150438 0.682730 0.649489 0.046 Uiso 1 1 calc R U . . .
C62 C 0.0026(7) 0.6391(6) 0.6157(4) 0.0406(19) Uani 1 1 d . . . . .
H62A H -0.013948 0.568772 0.626236 0.049 Uiso 1 1 calc R U . . .
H62B H 0.039718 0.630828 0.569812 0.049 Uiso 1 1 calc R U . . .
C63 C 0.0696(7) 0.7120(6) 0.6769(4) 0.044(2) Uani 1 1 d . . . . .
H63A H 0.058654 0.689072 0.722572 0.053 Uiso 1 1 calc R U . . .
H63B H 0.147506 0.711178 0.667125 0.053 Uiso 1 1 calc R 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
Yb1 N3 2.495(6) . ?
Yb1 N2 2.531(5) . ?
Yb1 N1 2.557(5) . ?
Yb1 N4 2.561(6) . ?
Yb1 C15 2.725(7) . ?
Yb1 C17 2.740(7) . ?
Yb1 C16 2.755(7) . ?
Yb1 C14 2.771(6) . ?
Yb1 C19 2.794(6) . ?
Yb1 C18 2.810(7) . ?
N1 C8 1.478(9) . ?
N1 C9 1.481(8) . ?
N1 C1 1.509(9) . ?
N2 C2 1.485(8) . ?
N2 C10 1.488(9) . ?
N2 C3 1.489(9) . ?
N3 C11 1.476(8) . ?
N3 C4 1.478(9) . ?
N3 C5 1.518(9) . ?
N4 C6 1.467(9) . ?
N4 C7 1.483(8) . ?
N4 C12 1.484(9) . ?
C1 C2 1.514(9) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.515(10) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.523(10) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.497(10) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.370(10) . ?
C13 H13A 0.9500 . ?
C13 H13B 0.9500 . ?
C14 C19 1.450(10) . ?
C14 C15 1.465(10) . ?
C15 C16 1.399(10) . ?
C15 H15 0.9500 . ?
C16 C17 1.397(10) . ?
C16 H16 0.9500 . ?
C17 C18 1.429(9) . ?
C17 H17 0.9500 . ?
C18 C19 1.378(10) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
B2 C36 1.650(9) . ?
B2 C28 1.651(10) . ?
B2 C44 1.654(9) . ?
B2 C20 1.656(9) . ?
C20 C25 1.393(9) . ?
C20 C21 1.402(9) . ?
C21 C22 1.371(9) . ?
C21 H21 0.9500 . ?
C22 C23 1.402(10) . ?
C22 C26 1.509(9) . ?
C23 C24 1.391(9) . ?
C23 H23 0.9500 . ?
C24 C25 1.398(9) . ?
C24 C27 1.495(10) . ?
C25 H25 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.403(9) . ?
C28 C33 1.404(9) . ?
C29 C30 1.412(9) . ?
C29 H29 0.9500 . ?
C30 C31 1.401(9) . ?
C30 C34 1.506(10) . ?
C31 C32 1.408(10) . ?
C31 H31 0.9500 . ?
C32 C33 1.399(9) . ?
C32 C35 1.509(9) . ?
C33 H33 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.394(9) . ?
C36 C41 1.408(9) . ?
C37 C38 1.406(9) . ?
C37 H37 0.9500 . ?
C38 C39 1.398(9) . ?
C38 C42 1.517(9) . ?
C39 C40 1.384(9) . ?
C39 H39 0.9500 . ?
C40 C41 1.403(9) . ?
C40 C43 1.519(9) . ?
C41 H41 0.9500 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C49 1.403(9) . ?
C44 C45 1.407(9) . ?
C45 C46 1.387(9) . ?
C45 H45 0.9500 . ?
C46 C47 1.401(9) . ?
C46 C50 1.520(9) . ?
C47 C48 1.391(9) . ?
C47 H47 0.9500 . ?
C48 C49 1.394(9) . ?
C48 C51 1.531(9) . ?
C49 H49 0.9500 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
O1 C55 1.414(10) . ?
O1 C52 1.429(10) . ?
C52 C53 1.507(12) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.555(13) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.510(13) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
O2 C59 1.422(10) . ?
O2 C56 1.444(9) . ?
C56 C57 1.514(11) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.523(11) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.523(11) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
O3 C63 1.447(9) . ?
O3 C60 1.449(9) . ?
C60 C61 1.514(10) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.530(11) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.507(11) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?

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
N3 Yb1 N2 72.60(18) . . ?
N3 Yb1 N1 114.31(17) . . ?
N2 Yb1 N1 72.94(17) . . ?
N3 Yb1 N4 73.58(18) . . ?
N2 Yb1 N4 113.30(17) . . ?
N1 Yb1 N4 71.49(18) . . ?
N3 Yb1 C15 126.65(19) . . ?
N2 Yb1 C15 149.3(2) . . ?
N1 Yb1 C15 110.98(19) . . ?
N4 Yb1 C15 96.2(2) . . ?
N3 Yb1 C17 138.18(19) . . ?
N2 Yb1 C17 96.33(19) . . ?
N1 Yb1 C17 99.59(18) . . ?
N4 Yb1 C17 143.70(19) . . ?
C15 Yb1 C17 53.1(2) . . ?
N3 Yb1 C16 151.43(19) . . ?
N2 Yb1 C16 122.5(2) . . ?
N1 Yb1 C16 93.98(19) . . ?
N4 Yb1 C16 114.5(2) . . ?
C15 Yb1 C16 29.6(2) . . ?
C17 Yb1 C16 29.5(2) . . ?
N3 Yb1 C14 98.28(19) . . ?
N2 Yb1 C14 139.54(19) . . ?
N1 Yb1 C14 141.57(19) . . ?
N4 Yb1 C14 100.80(19) . . ?
C15 Yb1 C14 30.9(2) . . ?
C17 Yb1 C14 63.9(2) . . ?
C16 Yb1 C14 53.9(2) . . ?
N3 Yb1 C19 92.47(18) . . ?
N2 Yb1 C19 109.52(19) . . ?
N1 Yb1 C19 151.85(19) . . ?
N4 Yb1 C19 127.67(19) . . ?
C15 Yb1 C19 52.4(2) . . ?
C17 Yb1 C19 52.43(19) . . ?
C16 Yb1 C19 60.4(2) . . ?
C14 Yb1 C19 30.2(2) . . ?
N3 Yb1 C18 108.80(19) . . ?
N2 Yb1 C18 91.79(19) . . ?
N1 Yb1 C18 126.36(19) . . ?
N4 Yb1 C18 153.71(19) . . ?
C15 Yb1 C18 60.8(2) . . ?
C17 Yb1 C18 29.79(19) . . ?
C16 Yb1 C18 51.4(2) . . ?
C14 Yb1 C18 53.0(2) . . ?
C19 Yb1 C18 28.5(2) . . ?
C8 N1 C9 109.9(5) . . ?
C8 N1 C1 109.9(5) . . ?
C9 N1 C1 108.1(5) . . ?
C8 N1 Yb1 107.5(4) . . ?
C9 N1 Yb1 114.6(4) . . ?
C1 N1 Yb1 106.8(4) . . ?
C2 N2 C10 108.8(5) . . ?
C2 N2 C3 110.0(5) . . ?
C10 N2 C3 108.1(5) . . ?
C2 N2 Yb1 108.8(4) . . ?
C10 N2 Yb1 112.7(4) . . ?
C3 N2 Yb1 108.4(4) . . ?
C11 N3 C4 110.4(5) . . ?
C11 N3 C5 107.3(5) . . ?
C4 N3 C5 110.8(5) . . ?
C11 N3 Yb1 112.5(4) . . ?
C4 N3 Yb1 108.9(4) . . ?
C5 N3 Yb1 107.0(4) . . ?
C6 N4 C7 111.0(5) . . ?
C6 N4 C12 109.4(6) . . ?
C7 N4 C12 108.9(5) . . ?
C6 N4 Yb1 107.4(4) . . ?
C7 N4 Yb1 109.1(4) . . ?
C12 N4 Yb1 111.0(4) . . ?
N1 C1 C2 113.8(5) . . ?
N1 C1 H1A 108.8 . . ?
C2 C1 H1A 108.8 . . ?
N1 C1 H1B 108.8 . . ?
C2 C1 H1B 108.8 . . ?
H1A C1 H1B 107.7 . . ?
N2 C2 C1 112.3(6) . . ?
N2 C2 H2A 109.2 . . ?
C1 C2 H2A 109.2 . . ?
N2 C2 H2B 109.2 . . ?
C1 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
N2 C3 C4 112.7(6) . . ?
N2 C3 H3A 109.0 . . ?
C4 C3 H3A 109.0 . . ?
N2 C3 H3B 109.0 . . ?
C4 C3 H3B 109.0 . . ?
H3A C3 H3B 107.8 . . ?
N3 C4 C3 111.9(6) . . ?
N3 C4 H4A 109.2 . . ?
C3 C4 H4A 109.2 . . ?
N3 C4 H4B 109.2 . . ?
C3 C4 H4B 109.2 . . ?
H4A C4 H4B 107.9 . . ?
N3 C5 C6 113.1(6) . . ?
N3 C5 H5A 109.0 . . ?
C6 C5 H5A 109.0 . . ?
N3 C5 H5B 109.0 . . ?
C6 C5 H5B 109.0 . . ?
H5A C5 H5B 107.8 . . ?
N4 C6 C5 112.3(6) . . ?
N4 C6 H6A 109.1 . . ?
C5 C6 H6A 109.1 . . ?
N4 C6 H6B 109.1 . . ?
C5 C6 H6B 109.1 . . ?
H6A C6 H6B 107.9 . . ?
N4 C7 C8 112.9(6) . . ?
N4 C7 H7A 109.0 . . ?
C8 C7 H7A 109.0 . . ?
N4 C7 H7B 109.0 . . ?
C8 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
N1 C8 C7 113.0(6) . . ?
N1 C8 H8A 109.0 . . ?
C7 C8 H8A 109.0 . . ?
N1 C8 H8B 109.0 . . ?
C7 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 H10A 109.5 . . ?
N2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 H11A 109.5 . . ?
N3 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N3 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N4 C12 H12A 109.5 . . ?
N4 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N4 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 H13A 120.0 . . ?
C14 C13 H13B 120.0 . . ?
H13A C13 H13B 120.0 . . ?
C13 C14 C19 123.2(7) . . ?
C13 C14 C15 123.1(7) . . ?
C19 C14 C15 113.6(6) . . ?
C13 C14 Yb1 117.7(5) . . ?
C19 C14 Yb1 75.8(4) . . ?
C15 C14 Yb1 72.8(4) . . ?
C16 C15 C14 122.1(7) . . ?
C16 C15 Yb1 76.4(4) . . ?
C14 C15 Yb1 76.3(4) . . ?
C16 C15 H15 119.0 . . ?
C14 C15 H15 119.0 . . ?
Yb1 C15 H15 119.2 . . ?
C17 C16 C15 121.8(7) . . ?
C17 C16 Yb1 74.7(4) . . ?
C15 C16 Yb1 74.0(4) . . ?
C17 C16 H16 119.1 . . ?
C15 C16 H16 119.1 . . ?
Yb1 C16 H16 123.7 . . ?
C16 C17 C18 117.5(6) . . ?
C16 C17 Yb1 75.9(4) . . ?
C18 C17 Yb1 77.8(4) . . ?
C16 C17 H17 121.3 . . ?
C18 C17 H17 121.3 . . ?
Yb1 C17 H17 116.0 . . ?
C19 C18 C17 121.2(7) . . ?
C19 C18 Yb1 75.1(4) . . ?
C17 C18 Yb1 72.4(4) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
Yb1 C18 H18 124.7 . . ?
C18 C19 C14 123.3(6) . . ?
C18 C19 Yb1 76.4(4) . . ?
C14 C19 Yb1 74.0(4) . . ?
C18 C19 H19 118.3 . . ?
C14 C19 H19 118.3 . . ?
Yb1 C19 H19 122.5 . . ?
C36 B2 C28 106.1(5) . . ?
C36 B2 C44 110.7(5) . . ?
C28 B2 C44 112.6(5) . . ?
C36 B2 C20 112.8(5) . . ?
C28 B2 C20 112.1(5) . . ?
C44 B2 C20 102.7(5) . . ?
C25 C20 C21 114.3(6) . . ?
C25 C20 B2 122.4(6) . . ?
C21 C20 B2 123.2(6) . . ?
C22 C21 C20 125.0(6) . . ?
C22 C21 H21 117.5 . . ?
C20 C21 H21 117.5 . . ?
C21 C22 C23 118.1(6) . . ?
C21 C22 C26 122.0(7) . . ?
C23 C22 C26 119.9(6) . . ?
C24 C23 C22 120.4(6) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C25 118.3(6) . . ?
C23 C24 C27 120.6(6) . . ?
C25 C24 C27 121.1(6) . . ?
C20 C25 C24 123.9(6) . . ?
C20 C25 H25 118.0 . . ?
C24 C25 H25 118.0 . . ?
C22 C26 H26A 109.5 . . ?
C22 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C22 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C33 115.1(6) . . ?
C29 C28 B2 123.7(5) . . ?
C33 C28 B2 121.2(6) . . ?
C28 C29 C30 124.1(6) . . ?
C28 C29 H29 117.9 . . ?
C30 C29 H29 117.9 . . ?
C31 C30 C29 117.7(6) . . ?
C31 C30 C34 120.8(6) . . ?
C29 C30 C34 121.4(6) . . ?
C30 C31 C32 120.7(6) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 H31 119.7 . . ?
C33 C32 C31 118.6(6) . . ?
C33 C32 C35 120.4(6) . . ?
C31 C32 C35 120.9(6) . . ?
C32 C33 C28 123.6(6) . . ?
C32 C33 H33 118.2 . . ?
C28 C33 H33 118.2 . . ?
C30 C34 H34A 109.5 . . ?
C30 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C30 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 C41 115.8(6) . . ?
C37 C36 B2 121.8(6) . . ?
C41 C36 B2 122.3(5) . . ?
C36 C37 C38 123.2(6) . . ?
C36 C37 H37 118.4 . . ?
C38 C37 H37 118.4 . . ?
C39 C38 C37 118.4(6) . . ?
C39 C38 C42 121.1(6) . . ?
C37 C38 C42 120.5(6) . . ?
C40 C39 C38 120.9(6) . . ?
C40 C39 H39 119.6 . . ?
C38 C39 H39 119.6 . . ?
C39 C40 C41 118.8(6) . . ?
C39 C40 C43 121.1(6) . . ?
C41 C40 C43 120.2(6) . . ?
C40 C41 C36 122.9(6) . . ?
C40 C41 H41 118.5 . . ?
C36 C41 H41 118.5 . . ?
C38 C42 H42A 109.5 . . ?
C38 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C38 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C49 C44 C45 115.4(6) . . ?
C49 C44 B2 120.7(6) . . ?
C45 C44 B2 123.3(5) . . ?
C46 C45 C44 123.1(6) . . ?
C46 C45 H45 118.5 . . ?
C44 C45 H45 118.5 . . ?
C45 C46 C47 119.1(6) . . ?
C45 C46 C50 119.9(6) . . ?
C47 C46 C50 120.9(6) . . ?
C48 C47 C46 120.1(6) . . ?
C48 C47 H47 120.0 . . ?
C46 C47 H47 120.0 . . ?
C47 C48 C49 119.0(6) . . ?
C47 C48 C51 121.3(6) . . ?
C49 C48 C51 119.6(6) . . ?
C48 C49 C44 123.2(6) . . ?
C48 C49 H49 118.4 . . ?
C44 C49 H49 118.4 . . ?
C46 C50 H50A 109.5 . . ?
C46 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C46 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C48 C51 H51A 109.5 . . ?
C48 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C48 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C55 O1 C52 110.3(7) . . ?
O1 C52 C53 106.5(8) . . ?
O1 C52 H52A 110.4 . . ?
C53 C52 H52A 110.4 . . ?
O1 C52 H52B 110.4 . . ?
C53 C52 H52B 110.4 . . ?
H52A C52 H52B 108.6 . . ?
C52 C53 C54 103.0(8) . . ?
C52 C53 H53A 111.2 . . ?
C54 C53 H53A 111.2 . . ?
C52 C53 H53B 111.2 . . ?
C54 C53 H53B 111.2 . . ?
H53A C53 H53B 109.1 . . ?
C55 C54 C53 100.2(8) . . ?
C55 C54 H54A 111.7 . . ?
C53 C54 H54A 111.7 . . ?
C55 C54 H54B 111.7 . . ?
C53 C54 H54B 111.7 . . ?
H54A C54 H54B 109.5 . . ?
O1 C55 C54 106.5(7) . . ?
O1 C55 H55A 110.4 . . ?
C54 C55 H55A 110.4 . . ?
O1 C55 H55B 110.4 . . ?
C54 C55 H55B 110.4 . . ?
H55A C55 H55B 108.6 . . ?
C59 O2 C56 109.2(6) . . ?
O2 C56 C57 106.8(7) . . ?
O2 C56 H56A 110.4 . . ?
C57 C56 H56A 110.4 . . ?
O2 C56 H56B 110.4 . . ?
C57 C56 H56B 110.4 . . ?
H56A C56 H56B 108.6 . . ?
C56 C57 C58 101.8(6) . . ?
C56 C57 H57A 111.4 . . ?
C58 C57 H57A 111.4 . . ?
C56 C57 H57B 111.4 . . ?
C58 C57 H57B 111.4 . . ?
H57A C57 H57B 109.3 . . ?
C59 C58 C57 102.2(7) . . ?
C59 C58 H58A 111.3 . . ?
C57 C58 H58A 111.3 . . ?
C59 C58 H58B 111.3 . . ?
C57 C58 H58B 111.3 . . ?
H58A C58 H58B 109.2 . . ?
O2 C59 C58 106.9(7) . . ?
O2 C59 H59A 110.4 . . ?
C58 C59 H59A 110.4 . . ?
O2 C59 H59B 110.4 . . ?
C58 C59 H59B 110.4 . . ?
H59A C59 H59B 108.6 . . ?
C63 O3 C60 108.4(5) . . ?
O3 C60 C61 105.2(6) . . ?
O3 C60 H60A 110.7 . . ?
C61 C60 H60A 110.7 . . ?
O3 C60 H60B 110.7 . . ?
C61 C60 H60B 110.7 . . ?
H60A C60 H60B 108.8 . . ?
C60 C61 C62 102.1(6) . . ?
C60 C61 H61A 111.4 . . ?
C62 C61 H61A 111.4 . . ?
C60 C61 H61B 111.4 . . ?
C62 C61 H61B 111.4 . . ?
H61A C61 H61B 109.2 . . ?
C63 C62 C61 101.9(6) . . ?
C63 C62 H62A 111.4 . . ?
C61 C62 H62A 111.4 . . ?
C63 C62 H62B 111.4 . . ?
C61 C62 H62B 111.4 . . ?
H62A C62 H62B 109.2 . . ?
O3 C63 C62 107.8(6) . . ?
O3 C63 H63A 110.1 . . ?
C62 C63 H63A 110.1 . . ?
O3 C63 H63B 110.1 . . ?
C62 C63 H63B 110.1 . . ?
H63A C63 H63B 108.5 . . ?

_refine_diff_density_max         2.052
_refine_diff_density_min         -3.182
_refine_diff_density_rms         0.165

_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: thf'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-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 1851364'
_audit_update_record             
;
2018-06-25 deposited with the CCDC.
2018-09-11 downloaded from the CCDC.
;


_vrf_PLAT305_7                   
; 
PROBLEM: Isolated Hydrogen Atom   (Outside Bond Range ??)         H1 Check 
RESPONSE: The two hydrogen atoms H1 and H2 are hydride atoms that belong
to the central Yb2H2 fragment. 
;
# end Validation Reply Form


_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            'DS-Yb2H2 (n17_b39_sq)'
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C28 H66 N8 O Yb2), 4(C32 H36 B), 5(C4 H8 O)'
_chemical_formula_sum            'C204 H316 B4 N16 O7 Yb4'
_chemical_formula_weight         3840.11

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   22.3771(9)
_cell_length_b                   12.7674(5)
_cell_length_c                   35.4193(14)
_cell_angle_alpha                90
_cell_angle_beta                 102.0235(7)
_cell_angle_gamma                90
_cell_volume                     9897.2(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9902
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      24.34

_exptl_crystal_description       rod
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_F_000             4016
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_exptl_absorpt_coefficient_mu    1.930
_shelx_estimated_absorpt_T_min   0.723
_shelx_estimated_absorpt_T_max   0.774
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6158
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         microsource
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_measurement_device_type  'Bruker APEX CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            119082
_diffrn_reflns_av_unetI/netI     0.0529
_diffrn_reflns_av_R_equivalents  0.0685
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_theta_min         1.644
_diffrn_reflns_theta_max         26.542
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             20477
_reflns_number_gt                16685
_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       'SMART (Bruker, 2001)'
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT-PLUS (Bruker, 2009)'
_computing_structure_solution    'SHELXS2013 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL2017/1 (Sheldrick, 2017)'
_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)+(0.0355P)²] 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         20477
_refine_ls_number_parameters     1130
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0353
_refine_ls_wR_factor_ref         0.0806
_refine_ls_wR_factor_gt          0.0755
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.011
_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
Yb1 Yb 0.24988(2) 0.18961(2) 0.80193(2) 0.01937(5) Uani 1 1 d . . . . .
H1 H 0.2840(9) 0.1375(15) 0.7528(5) 0.007(8) Uiso 1 1 d . . . . .
H2 H 0.195474 0.284543 0.751384 0.008 Uiso 1 1 d R U . . .
Yb2 Yb 0.23295(2) 0.22414(2) 0.69804(2) 0.01701(5) Uani 1 1 d . . . . .
N1 N 0.15949(14) 0.1740(3) 0.83731(9) 0.0352(8) Uani 1 1 d . . . . .
N2 N 0.25775(15) 0.3425(2) 0.84982(9) 0.0328(8) Uani 1 1 d . . . . .
N3 N 0.35367(13) 0.1811(2) 0.84908(8) 0.0261(7) Uani 1 1 d . . . . .
N4 N 0.25485(14) 0.0119(2) 0.83658(8) 0.0283(7) Uani 1 1 d . . . . .
N5 N 0.24687(13) 0.2815(2) 0.62676(8) 0.0220(7) Uani 1 1 d . . . . .
N6 N 0.26090(13) 0.0677(2) 0.65935(8) 0.0250(7) Uani 1 1 d . . . . .
N7 N 0.14625(15) 0.0851(3) 0.68949(9) 0.0427(10) Uani 1 1 d . . . . .
N8 N 0.13231(14) 0.3050(3) 0.65848(9) 0.0386(9) Uani 1 1 d . . . . .
C1 C 0.1742(2) 0.2406(3) 0.87156(12) 0.0395(11) Uani 1 1 d . . . . .
H1A H 0.205729 0.205654 0.891304 0.047 Uiso 1 1 calc R U . . .
H1B H 0.137205 0.249500 0.882461 0.047 Uiso 1 1 calc R U . . .
C2 C 0.1973(2) 0.3471(3) 0.86257(12) 0.0403(11) Uani 1 1 d . . . . .
H2A H 0.201997 0.391814 0.885842 0.048 Uiso 1 1 calc R U . . .
H2B H 0.166494 0.380333 0.841920 0.048 Uiso 1 1 calc R U . . .
C3 C 0.30767(19) 0.3234(3) 0.88277(11) 0.0374(10) Uani 1 1 d . . . . .
H3A H 0.294109 0.271933 0.900156 0.045 Uiso 1 1 calc R U . . .
H3B H 0.317612 0.389448 0.897347 0.045 Uiso 1 1 calc R U . . .
C4 C 0.36442(18) 0.2826(3) 0.87115(11) 0.0364(10) Uani 1 1 d . . . . .
H4A H 0.396653 0.271928 0.894621 0.044 Uiso 1 1 calc R U . . .
H4B H 0.379338 0.335798 0.854980 0.044 Uiso 1 1 calc R U . . .
C5 C 0.35002(18) 0.0938(3) 0.87570(11) 0.0344(10) Uani 1 1 d . . . . .
H5A H 0.326159 0.116781 0.894815 0.041 Uiso 1 1 calc R U . . .
H5B H 0.391774 0.076447 0.889944 0.041 Uiso 1 1 calc R U . . .
C6 C 0.32144(18) -0.0020(3) 0.85609(11) 0.0349(10) Uani 1 1 d . . . . .
H6A H 0.324600 -0.059040 0.875330 0.042 Uiso 1 1 calc R U . . .
H6B H 0.344647 -0.023766 0.836475 0.042 Uiso 1 1 calc R U . . .
C7 C 0.21687(18) 0.0123(3) 0.86556(11) 0.0339(10) Uani 1 1 d . . . . .
H7A H 0.237712 0.052199 0.888502 0.041 Uiso 1 1 calc R U . . .
H7B H 0.211070 -0.060509 0.873769 0.041 Uiso 1 1 calc R U . . .
C8 C 0.15573(17) 0.0609(3) 0.84948(11) 0.0347(10) Uani 1 1 d . . . . .
H8A H 0.130356 0.057025 0.869244 0.042 Uiso 1 1 calc R U . . .
H8B H 0.134985 0.019535 0.826883 0.042 Uiso 1 1 calc R U . . .
C9 C 0.09976(18) 0.2066(3) 0.81322(12) 0.0406(11) Uani 1 1 d . . . . .
H9A H 0.068307 0.204118 0.828751 0.061 Uiso 1 1 calc R U . . .
H9B H 0.088585 0.159067 0.791161 0.061 Uiso 1 1 calc R U . . .
H9C H 0.103036 0.278226 0.803870 0.061 Uiso 1 1 calc R U . . .
C10 C 0.26665(19) 0.4438(3) 0.83090(12) 0.0387(10) Uani 1 1 d . . . . .
H10A H 0.266344 0.501297 0.849189 0.058 Uiso 1 1 calc R U . . .
H10B H 0.233529 0.453912 0.808284 0.058 Uiso 1 1 calc R U . . .
H10C H 0.305917 0.442827 0.822785 0.058 Uiso 1 1 calc R U . . .
C11 C 0.40491(16) 0.1633(3) 0.82938(10) 0.0297(9) Uani 1 1 d . . . . .
H11A H 0.442999 0.155651 0.848677 0.045 Uiso 1 1 calc R U . . .
H11B H 0.408371 0.223103 0.812617 0.045 Uiso 1 1 calc R U . . .
H11C H 0.397331 0.099408 0.813786 0.045 Uiso 1 1 calc R U . . .
C12 C 0.23734(18) -0.0778(3) 0.81010(11) 0.0334(10) Uani 1 1 d . . . . .
H12A H 0.245507 -0.143411 0.824613 0.050 Uiso 1 1 calc R U . . .
H12B H 0.261211 -0.076018 0.789841 0.050 Uiso 1 1 calc R U . . .
H12C H 0.193723 -0.073326 0.798321 0.050 Uiso 1 1 calc R U . . .
C13 C 0.27705(17) 0.1951(3) 0.60984(10) 0.0279(9) Uani 1 1 d . . . . .
H13A H 0.321572 0.197802 0.620534 0.033 Uiso 1 1 calc R U . . .
H13B H 0.270562 0.205435 0.581579 0.033 Uiso 1 1 calc R U . . .
C14 C 0.25332(16) 0.0892(3) 0.61780(10) 0.0269(9) Uani 1 1 d . . . . .
H14A H 0.209417 0.084692 0.605480 0.032 Uiso 1 1 calc R U . . .
H14B H 0.275201 0.034860 0.606016 0.032 Uiso 1 1 calc R U . . .
C15 C 0.2242(2) -0.0222(3) 0.66569(12) 0.0412(11) Uani 1 1 d . . . . .
H15A H 0.239579 -0.049567 0.692078 0.049 Uiso 1 1 calc R U . . .
H15B H 0.228807 -0.078207 0.647169 0.049 Uiso 1 1 calc R U . . .
C16 C 0.1579(2) 0.0049(4) 0.66091(12) 0.0478(13) Uani 1 1 d . . . . .
H16A H 0.134638 -0.059441 0.663893 0.057 Uiso 1 1 calc R U . . .
H16B H 0.142605 0.032024 0.634465 0.057 Uiso 1 1 calc R U . . .
C17 C 0.08763(19) 0.1394(5) 0.67745(13) 0.0591(16) Uani 1 1 d . . . . .
H17A H 0.077399 0.174587 0.700198 0.071 Uiso 1 1 calc R U . . .
H17B H 0.055407 0.086871 0.668106 0.071 Uiso 1 1 calc R U . . .
C18 C 0.08721(19) 0.2187(5) 0.64657(13) 0.0600(16) Uani 1 1 d . . . . .
H18A H 0.045756 0.249230 0.639166 0.072 Uiso 1 1 calc R U . . .
H18B H 0.096389 0.183358 0.623553 0.072 Uiso 1 1 calc R U . . .
C19 C 0.1446(2) 0.3597(4) 0.62417(11) 0.0471(12) Uani 1 1 d . . . . .
H19A H 0.163730 0.428180 0.632342 0.056 Uiso 1 1 calc R U . . .
H19B H 0.105206 0.373583 0.606197 0.056 Uiso 1 1 calc R U . . .
C20 C 0.18559(17) 0.3002(3) 0.60280(11) 0.0346(10) Uani 1 1 d . . . . .
H20A H 0.166404 0.232009 0.594168 0.042 Uiso 1 1 calc R U . . .
H20B H 0.189646 0.340244 0.579537 0.042 Uiso 1 1 calc R U . . .
C21 C 0.28382(19) 0.3763(3) 0.62634(11) 0.0393(11) Uani 1 1 d . . . . .
H21A H 0.324391 0.365624 0.642728 0.059 Uiso 1 1 calc R U . . .
H21B H 0.263778 0.435625 0.636154 0.059 Uiso 1 1 calc R U . . .
H21C H 0.287953 0.391006 0.599843 0.059 Uiso 1 1 calc R U . . .
C22 C 0.32657(18) 0.0443(3) 0.67505(11) 0.0396(11) Uani 1 1 d . . . . .
H22A H 0.332397 0.026729 0.702509 0.059 Uiso 1 1 calc R U . . .
H22B H 0.351284 0.105859 0.671954 0.059 Uiso 1 1 calc R U . . .
H22C H 0.339262 -0.015029 0.661022 0.059 Uiso 1 1 calc R U . . .
C23 C 0.1480(2) 0.0318(4) 0.72653(12) 0.0580(15) Uani 1 1 d . . . . .
H23A H 0.137833 0.081880 0.745213 0.087 Uiso 1 1 calc R U . . .
H23B H 0.188990 0.003551 0.736293 0.087 Uiso 1 1 calc R U . . .
H23C H 0.118195 -0.025538 0.722755 0.087 Uiso 1 1 calc R U . . .
C24 C 0.1085(2) 0.3813(5) 0.68259(13) 0.0672(18) Uani 1 1 d . . . . .
H24A H 0.137173 0.439987 0.688576 0.101 Uiso 1 1 calc R U . . .
H24B H 0.103675 0.347613 0.706624 0.101 Uiso 1 1 calc R U . . .
H24C H 0.068819 0.407359 0.668664 0.101 Uiso 1 1 calc R U . . .
O1A O 0.3057(3) 0.3639(7) 0.7162(3) 0.0239(15) Uani 0.694(8) 1 d . . P A 1
C25A C 0.3712(3) 0.3560(6) 0.72932(19) 0.0334(17) Uani 0.694(8) 1 d . . P A 1
H25A H 0.392703 0.378558 0.708931 0.040 Uiso 0.694(8) 1 calc R U P A 1
H25B H 0.383565 0.283458 0.737157 0.040 Uiso 0.694(8) 1 calc R U P A 1
C26A C 0.3845(9) 0.4302(10) 0.7638(4) 0.036(3) Uani 0.694(8) 1 d . . P A 1
H26A H 0.375586 0.396544 0.787174 0.043 Uiso 0.694(8) 1 calc R U P A 1
H26B H 0.427616 0.453566 0.769157 0.043 Uiso 0.694(8) 1 calc R U P A 1
C27A C 0.3412(3) 0.5211(5) 0.75058(16) 0.0354(18) Uani 0.694(8) 1 d . . P A 1
H27A H 0.329765 0.556672 0.772875 0.042 Uiso 0.694(8) 1 calc R U P A 1
H27B H 0.359925 0.572784 0.735721 0.042 Uiso 0.694(8) 1 calc R U P A 1
C28A C 0.2862(4) 0.4689(5) 0.7253(2) 0.0388(18) Uani 0.694(8) 1 d . . P A 1
H28A H 0.252071 0.464316 0.739077 0.047 Uiso 0.694(8) 1 calc R U P A 1
H28B H 0.272240 0.509703 0.701261 0.047 Uiso 0.694(8) 1 calc R U P A 1
O1B O 0.3236(8) 0.3411(16) 0.7141(7) 0.026(3) Uani 0.306(8) 1 d . . P A 2
C25B C 0.3844(6) 0.3006(13) 0.7226(5) 0.028(4) Uani 0.306(8) 1 d . . P A 2
H25C H 0.397330 0.278995 0.698695 0.033 Uiso 0.306(8) 1 calc R U P A 2
H25D H 0.387456 0.239581 0.740163 0.033 Uiso 0.306(8) 1 calc R U P A 2
C26B C 0.4240(5) 0.3922(9) 0.7423(3) 0.027(4) Uani 0.306(8) 1 d . . P A 2
H26C H 0.443867 0.429080 0.723606 0.032 Uiso 0.306(8) 1 calc R U P A 2
H26D H 0.455965 0.366617 0.763980 0.032 Uiso 0.306(8) 1 calc R U P A 2
C27B C 0.3788(15) 0.466(2) 0.7571(10) 0.031(7) Uani 0.306(8) 1 d . . P A 2
H27C H 0.371903 0.443040 0.782594 0.038 Uiso 0.306(8) 1 calc R U P A 2
H27D H 0.393217 0.539247 0.758850 0.038 Uiso 0.306(8) 1 calc R U P A 2
C28B C 0.3215(7) 0.4521(12) 0.7256(4) 0.030(3) Uani 0.306(8) 1 d . . P A 2
H28C H 0.284255 0.466753 0.735595 0.036 Uiso 0.306(8) 1 calc R U P A 2
H28D H 0.322394 0.499108 0.703480 0.036 Uiso 0.306(8) 1 calc R U P A 2
B1 B 0.86459(17) 0.1929(3) 0.59939(11) 0.0163(8) Uani 1 1 d . . . . .
C29 C 0.88042(14) 0.0732(3) 0.58696(9) 0.0171(7) Uani 1 1 d . . . . .
C30 C 0.84505(15) 0.0180(3) 0.55578(9) 0.0203(8) Uani 1 1 d . . . . .
H30 H 0.808946 0.050302 0.541758 0.024 Uiso 1 1 calc R U . . .
C31 C 0.85988(16) -0.0813(3) 0.54427(10) 0.0225(8) Uani 1 1 d . . . . .
C32 C 0.91248(15) -0.1293(3) 0.56415(10) 0.0215(8) Uani 1 1 d . . . . .
H32 H 0.923600 -0.196294 0.556159 0.026 Uiso 1 1 calc R U . . .
C33 C 0.94920(15) -0.0806(3) 0.59571(10) 0.0205(8) Uani 1 1 d . . . . .
C34 C 0.93245(15) 0.0193(3) 0.60625(10) 0.0202(8) Uani 1 1 d . . . . .
H34 H 0.957879 0.052424 0.627764 0.024 Uiso 1 1 calc R U . . .
C35 C 0.81999(17) -0.1370(3) 0.51065(11) 0.0349(10) Uani 1 1 d . . . . .
H35A H 0.835758 -0.207849 0.508492 0.052 Uiso 1 1 calc R U . . .
H35B H 0.820195 -0.098152 0.486812 0.052 Uiso 1 1 calc R U . . .
H35C H 0.778114 -0.141097 0.514825 0.052 Uiso 1 1 calc R U . . .
C36 C 1.00558(16) -0.1350(3) 0.61856(11) 0.0300(9) Uani 1 1 d . . . . .
H36A H 1.001880 -0.210709 0.614131 0.045 Uiso 1 1 calc R U . . .
H36B H 1.009324 -0.120434 0.646117 0.045 Uiso 1 1 calc R U . . .
H36C H 1.041919 -0.108998 0.610172 0.045 Uiso 1 1 calc R U . . .
C37 C 0.89731(15) 0.2793(3) 0.57555(9) 0.0170(7) Uani 1 1 d . . . . .
C38 C 0.87420(15) 0.3811(3) 0.56829(9) 0.0202(8) Uani 1 1 d . . . . .
H38 H 0.836249 0.397342 0.574930 0.024 Uiso 1 1 calc R U . . .
C39 C 0.90381(16) 0.4602(3) 0.55182(9) 0.0221(8) Uani 1 1 d . . . . .
C40 C 0.95845(16) 0.4361(3) 0.54121(9) 0.0228(8) Uani 1 1 d . . . . .
H40 H 0.979456 0.488796 0.530163 0.027 Uiso 1 1 calc R U . . .
C41 C 0.98275(15) 0.3360(3) 0.54656(9) 0.0200(8) Uani 1 1 d . . . . .
C42 C 0.95252(14) 0.2601(3) 0.56385(9) 0.0170(7) Uani 1 1 d . . . . .
H42 H 0.970110 0.192290 0.567911 0.020 Uiso 1 1 calc R U . . .
C43 C 0.87723(18) 0.5692(3) 0.54595(12) 0.0346(10) Uani 1 1 d . . . . .
H43A H 0.903400 0.618092 0.563326 0.052 Uiso 1 1 calc R U . . .
H43B H 0.836169 0.569466 0.551578 0.052 Uiso 1 1 calc R U . . .
H43C H 0.874898 0.590899 0.519137 0.052 Uiso 1 1 calc R U . . .
C44 C 1.03988(16) 0.3086(3) 0.53182(10) 0.0259(8) Uani 1 1 d . . . . .
H44A H 1.028657 0.291972 0.504242 0.039 Uiso 1 1 calc R U . . .
H44B H 1.059860 0.247838 0.545987 0.039 Uiso 1 1 calc R U . . .
H44C H 1.067971 0.368387 0.535734 0.039 Uiso 1 1 calc R U . . .
C45 C 0.78974(15) 0.2107(3) 0.58927(9) 0.0178(7) Uani 1 1 d . . . . .
C46 C 0.75314(15) 0.2014(3) 0.61686(10) 0.0191(8) Uani 1 1 d . . . . .
H46 H 0.772594 0.185456 0.642699 0.023 Uiso 1 1 calc R U . . .
C47 C 0.68980(16) 0.2143(3) 0.60846(10) 0.0227(8) Uani 1 1 d . . . . .
C48 C 0.66135(15) 0.2392(3) 0.57103(10) 0.0238(8) Uani 1 1 d . . . . .
H48 H 0.618356 0.249396 0.564932 0.029 Uiso 1 1 calc R U . . .
C49 C 0.69455(16) 0.2495(3) 0.54218(10) 0.0237(8) Uani 1 1 d . . . . .
C50 C 0.75710(15) 0.2346(3) 0.55182(9) 0.0198(8) Uani 1 1 d . . . . .
H50 H 0.779487 0.240992 0.531904 0.024 Uiso 1 1 calc R U . . .
C51 C 0.65377(17) 0.2012(3) 0.63981(11) 0.0308(9) Uani 1 1 d . . . . .
H51A H 0.621645 0.254575 0.636763 0.046 Uiso 1 1 calc R U . . .
H51B H 0.681142 0.209122 0.665121 0.046 Uiso 1 1 calc R U . . .
H51C H 0.635163 0.131405 0.637870 0.046 Uiso 1 1 calc R U . . .
C52 C 0.66269(17) 0.2761(3) 0.50145(11) 0.0346(10) Uani 1 1 d . . . . .
H52A H 0.693126 0.285051 0.485423 0.052 Uiso 1 1 calc R U . . .
H52B H 0.639541 0.341188 0.501516 0.052 Uiso 1 1 calc R U . . .
H52C H 0.634716 0.219179 0.490964 0.052 Uiso 1 1 calc R U . . .
C53 C 0.89082(15) 0.2106(3) 0.64585(10) 0.0190(8) Uani 1 1 d . . . . .
C54 C 0.88126(15) 0.1344(3) 0.67279(9) 0.0216(8) Uani 1 1 d . . . . .
H54 H 0.861567 0.070964 0.663279 0.026 Uiso 1 1 calc R U . . .
C55 C 0.89914(16) 0.1472(3) 0.71268(10) 0.0250(8) Uani 1 1 d . . . . .
C56 C 0.92861(16) 0.2383(3) 0.72647(10) 0.0274(9) Uani 1 1 d . . . . .
H56 H 0.941251 0.247671 0.753565 0.033 Uiso 1 1 calc R U . . .
C57 C 0.94047(15) 0.3173(3) 0.70180(10) 0.0240(8) Uani 1 1 d . . . . .
C58 C 0.92103(15) 0.3015(3) 0.66207(10) 0.0198(8) Uani 1 1 d . . . . .
H58 H 0.928671 0.355225 0.645123 0.024 Uiso 1 1 calc R U . . .
C59 C 0.88479(19) 0.0637(3) 0.73972(10) 0.0371(10) Uani 1 1 d . . . . .
H59A H 0.912756 0.070495 0.764871 0.056 Uiso 1 1 calc R U . . .
H59B H 0.889726 -0.005675 0.728899 0.056 Uiso 1 1 calc R U . . .
H59C H 0.842597 0.072020 0.742921 0.056 Uiso 1 1 calc R U . . .
C60 C 0.97348(17) 0.4152(3) 0.71779(11) 0.0335(10) Uani 1 1 d . . . . .
H60A H 0.948908 0.453217 0.733190 0.050 Uiso 1 1 calc R U . . .
H60B H 0.980084 0.459683 0.696490 0.050 Uiso 1 1 calc R U . . .
H60C H 1.013000 0.396565 0.734140 0.050 Uiso 1 1 calc R U . . .
B2 B 0.38695(18) 0.7047(3) 0.64050(11) 0.0207(9) Uani 1 1 d . . . . .
C61 C 0.41617(16) 0.7052(3) 0.68729(10) 0.0199(8) Uani 1 1 d . . . . .
C62 C 0.46244(15) 0.6399(3) 0.70606(10) 0.0246(8) Uani 1 1 d . . . . .
H62 H 0.478479 0.589303 0.691185 0.029 Uiso 1 1 calc R U . . .
C63 C 0.48681(16) 0.6446(3) 0.74581(10) 0.0316(9) Uani 1 1 d . . . . .
C64 C 0.46335(17) 0.7162(3) 0.76786(10) 0.0317(10) Uani 1 1 d . . . . .
H64 H 0.478719 0.718655 0.794955 0.038 Uiso 1 1 calc R U . . .
C65 C 0.41747(18) 0.7849(3) 0.75096(10) 0.0280(9) Uani 1 1 d . . . . .
C66 C 0.39576(18) 0.7790(3) 0.71140(10) 0.0277(9) Uani 1 1 d . . . . .
H66 H 0.365299 0.827687 0.699827 0.033 Uiso 1 1 calc R U . . .
C67 C 0.5374(2) 0.5707(4) 0.76419(12) 0.0618(16) Uani 1 1 d . . . . .
H67A H 0.575186 0.589720 0.756045 0.093 Uiso 1 1 calc R U . . .
H67B H 0.525991 0.498770 0.756099 0.093 Uiso 1 1 calc R U . . .
H67C H 0.543668 0.575794 0.792356 0.093 Uiso 1 1 calc R U . . .
C68 C 0.3907(2) 0.8607(3) 0.77564(11) 0.0460(12) Uani 1 1 d . . . . .
H68A H 0.367084 0.914340 0.759174 0.069 Uiso 1 1 calc R U . . .
H68B H 0.423737 0.894084 0.794247 0.069 Uiso 1 1 calc R U . . .
H68C H 0.363822 0.822772 0.789534 0.069 Uiso 1 1 calc R U . . .
C69 C 0.39478(15) 0.8227(3) 0.62323(9) 0.0187(8) Uani 1 1 d . . . . .
C70 C 0.35533(15) 0.8647(3) 0.59103(9) 0.0208(8) Uani 1 1 d . . . . .
H70 H 0.318437 0.828280 0.580899 0.025 Uiso 1 1 calc R U . . .
C71 C 0.36716(16) 0.9574(3) 0.57286(9) 0.0213(8) Uani 1 1 d . . . . .
C72 C 0.42043(16) 1.0127(3) 0.58834(10) 0.0249(8) Uani 1 1 d . . . . .
H72 H 0.429019 1.076578 0.576781 0.030 Uiso 1 1 calc R U . . .
C73 C 0.46100(16) 0.9746(3) 0.62064(10) 0.0230(8) Uani 1 1 d . . . . .
C74 C 0.44774(16) 0.8814(3) 0.63725(10) 0.0224(8) Uani 1 1 d . . . . .
H74 H 0.475904 0.856070 0.659213 0.027 Uiso 1 1 calc R U . . .
C75 C 0.32374(16) 0.9964(3) 0.53705(10) 0.0279(9) Uani 1 1 d . . . . .
H75A H 0.340996 0.982142 0.514319 0.042 Uiso 1 1 calc R U . . .
H75B H 0.317673 1.072017 0.539254 0.042 Uiso 1 1 calc R U . . .
H75C H 0.284404 0.960404 0.534389 0.042 Uiso 1 1 calc R U . . .
C76 C 0.51972(17) 1.0345(3) 0.63619(12) 0.0361(10) Uani 1 1 d . . . . .
H76A H 0.553110 1.004053 0.625769 0.054 Uiso 1 1 calc R U . . .
H76B H 0.529582 1.029874 0.664428 0.054 Uiso 1 1 calc R U . . .
H76C H 0.514309 1.108104 0.628400 0.054 Uiso 1 1 calc R U . . .
C77 C 0.31343(16) 0.6728(3) 0.63106(10) 0.0219(8) Uani 1 1 d . . . . .
C78 C 0.28511(16) 0.6356(3) 0.59435(10) 0.0232(8) Uani 1 1 d . . . . .
H78 H 0.310151 0.622317 0.576265 0.028 Uiso 1 1 calc R U . . .
C79 C 0.22254(17) 0.6169(3) 0.58278(11) 0.0302(9) Uani 1 1 d . . . . .
C80 C 0.18590(17) 0.6347(3) 0.60961(12) 0.0368(11) Uani 1 1 d . . . . .
H80 H 0.143133 0.622788 0.602441 0.044 Uiso 1 1 calc R U . . .
C81 C 0.21109(18) 0.6696(3) 0.64648(12) 0.0348(10) Uani 1 1 d . . . . .
C82 C 0.27375(17) 0.6867(3) 0.65657(11) 0.0286(9) Uani 1 1 d . . . . .
H82 H 0.290653 0.709088 0.682149 0.034 Uiso 1 1 calc R U . . .
C83 C 0.19494(17) 0.5770(3) 0.54276(11) 0.0384(11) Uani 1 1 d . . . . .
H83A H 0.150492 0.571949 0.539683 0.058 Uiso 1 1 calc R U . . .
H83B H 0.211724 0.507719 0.539148 0.058 Uiso 1 1 calc R U . . .
H83C H 0.204725 0.625598 0.523487 0.058 Uiso 1 1 calc R U . . .
C84 C 0.1708(2) 0.6888(4) 0.67519(14) 0.0534(14) Uani 1 1 d . . . . .
H84A H 0.151095 0.623069 0.680109 0.080 Uiso 1 1 calc R U . . .
H84B H 0.139398 0.740620 0.664651 0.080 Uiso 1 1 calc R U . . .
H84C H 0.195679 0.715170 0.699405 0.080 Uiso 1 1 calc R U . . .
C85 C 0.42313(15) 0.6218(3) 0.61730(9) 0.0190(8) Uani 1 1 d . . . . .
C86 C 0.45172(15) 0.6516(3) 0.58725(9) 0.0204(8) Uani 1 1 d . . . . .
H86 H 0.450109 0.723125 0.579728 0.024 Uiso 1 1 calc R U . . .
C87 C 0.48250(15) 0.5809(3) 0.56782(10) 0.0226(8) Uani 1 1 d . . . . .
C88 C 0.48603(15) 0.4770(3) 0.57915(10) 0.0246(8) Uani 1 1 d . . . . .
H88 H 0.507927 0.428793 0.566715 0.030 Uiso 1 1 calc R U . . .
C89 C 0.45812(15) 0.4418(3) 0.60840(10) 0.0226(8) Uani 1 1 d . . . . .
C90 C 0.42686(15) 0.5142(3) 0.62639(9) 0.0209(8) Uani 1 1 d . . . . .
H90 H 0.406896 0.489793 0.645892 0.025 Uiso 1 1 calc R U . . .
C91 C 0.51073(17) 0.6185(3) 0.53503(10) 0.0323(10) Uani 1 1 d . . . . .
H91A H 0.545474 0.573622 0.533075 0.048 Uiso 1 1 calc R U . . .
H91B H 0.524817 0.690878 0.539952 0.048 Uiso 1 1 calc R U . . .
H91C H 0.480192 0.615436 0.510806 0.048 Uiso 1 1 calc R U . . .
C92 C 0.46177(18) 0.3281(3) 0.62028(11) 0.0323(9) Uani 1 1 d . . . . .
H92A H 0.453610 0.321623 0.646316 0.048 Uiso 1 1 calc R U . . .
H92B H 0.502708 0.301064 0.620126 0.048 Uiso 1 1 calc R U . . .
H92C H 0.431354 0.287692 0.602123 0.048 Uiso 1 1 calc R U . . .
O2 O 0.13288(13) 0.9762(2) 0.56800(8) 0.0469(8) Uani 1 1 d . . . . .
C93 C 0.15584(18) 0.8843(4) 0.55280(13) 0.0442(11) Uani 1 1 d . . . . .
H93A H 0.182637 0.844323 0.573624 0.053 Uiso 1 1 calc R U . . .
H93B H 0.179516 0.903277 0.533098 0.053 Uiso 1 1 calc R U . . .
C94 C 0.10086(19) 0.8213(3) 0.53516(12) 0.0408(11) Uani 1 1 d . . . . .
H94A H 0.086290 0.778822 0.554826 0.049 Uiso 1 1 calc R U . . .
H94B H 0.109383 0.774565 0.514608 0.049 Uiso 1 1 calc R U . . .
C95 C 0.05516(17) 0.9056(3) 0.51875(11) 0.0306(9) Uani 1 1 d . . . . .
H95A H 0.013269 0.884604 0.520591 0.037 Uiso 1 1 calc R U . . .
H95B H 0.055948 0.919539 0.491366 0.037 Uiso 1 1 calc R U . . .
C96 C 0.07561(17) 1.0016(3) 0.54351(10) 0.0301(9) Uani 1 1 d . . . . .
H96A H 0.080150 1.062425 0.527016 0.036 Uiso 1 1 calc R U . . .
H96B H 0.045158 1.019293 0.559165 0.036 Uiso 1 1 calc R U . . .
O3 O 0.70649(13) 0.6514(2) 0.54281(8) 0.0433(8) Uani 1 1 d . . . . .
C97 C 0.6672(2) 0.7295(4) 0.52220(11) 0.0420(11) Uani 1 1 d . . . . .
H97A H 0.690003 0.795610 0.521324 0.050 Uiso 1 1 calc R U . . .
H97B H 0.632762 0.743395 0.535077 0.050 Uiso 1 1 calc R U . . .
C98 C 0.6435(3) 0.6883(4) 0.48156(12) 0.0580(14) Uani 1 1 d . . . . .
H98A H 0.598242 0.689852 0.474947 0.070 Uiso 1 1 calc R U . . .
H98B H 0.659415 0.730573 0.462400 0.070 Uiso 1 1 calc R U . . .
C99 C 0.6664(2) 0.5791(4) 0.48259(13) 0.0642(16) Uani 1 1 d . . . . .
H99A H 0.698805 0.573224 0.467446 0.077 Uiso 1 1 calc R U . . .
H99B H 0.632826 0.530640 0.471493 0.077 Uiso 1 1 calc R U . . .
C100 C 0.6913(2) 0.5529(4) 0.52372(12) 0.0515(13) Uani 1 1 d . . . . .
H10D H 0.660427 0.515348 0.534931 0.062 Uiso 1 1 calc R U . . .
H10E H 0.728084 0.508242 0.526214 0.062 Uiso 1 1 calc R U . . .
O4 O 0.5528(3) -0.0994(6) 0.5129(2) 0.070(2) Uiso 0.5 1 d . . P B -1
C101 C 0.4917(8) -0.0974(13) 0.4963(5) 0.088(6) Uiso 0.5 1 d . . P B -1
H10F H 0.467459 -0.121210 0.515161 0.106 Uiso 0.5 1 calc R U P B -1
H10G H 0.483013 -0.144647 0.473705 0.106 Uiso 0.5 1 calc R U P B -1
C102 C 0.4746(5) 0.0141(11) 0.4840(3) 0.069(3) Uiso 0.5 1 d . . P B -1
H10H H 0.433618 0.033052 0.488255 0.083 Uiso 0.5 1 calc R U P B -1
H10I H 0.476042 0.026046 0.456552 0.083 Uiso 0.5 1 calc R U P B -1
C103 C 0.5255(6) 0.0741(13) 0.5113(4) 0.060(4) Uiso 0.5 1 d . . P B -1
H10J H 0.550613 0.114614 0.496536 0.072 Uiso 0.5 1 calc R U P B -1
H10K H 0.508048 0.122851 0.527890 0.072 Uiso 0.5 1 calc R U P B -1
C104 C 0.5615(5) -0.0050(9) 0.5342(3) 0.070(3) Uiso 0.5 1 d . . P B -1
H10L H 0.605240 0.015034 0.539688 0.084 Uiso 0.5 1 calc R U P B -1
H10M H 0.548447 -0.013627 0.559047 0.084 Uiso 0.5 1 calc R U P B -1


_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
Yb1 N3 2.565(3) . ?
Yb1 N2 2.568(3) . ?
Yb1 N4 2.571(3) . ?
Yb1 N1 2.599(3) . ?
Yb1 Yb2 3.6465(3) . ?
Yb1 H1 2.145(19) . ?
Yb1 H2 2.2909 . ?
Yb2 O1A 2.411(9) . ?
Yb2 O1B 2.49(2) . ?
Yb2 N6 2.572(3) . ?
Yb2 N7 2.600(3) . ?
Yb2 N8 2.605(3) . ?
Yb2 N5 2.708(3) . ?
Yb2 H1 2.317(19) . ?
Yb2 H2 2.3512 . ?
N1 C1 1.461(5) . ?
N1 C9 1.487(5) . ?
N1 C8 1.515(5) . ?
N2 C3 1.458(5) . ?
N2 C10 1.489(5) . ?
N2 C2 1.514(5) . ?
N3 C5 1.473(5) . ?
N3 C11 1.479(4) . ?
N3 C4 1.507(5) . ?
N4 C7 1.463(4) . ?
N4 C12 1.480(5) . ?
N4 C6 1.517(5) . ?
N5 C21 1.468(5) . ?
N5 C20 1.474(4) . ?
N5 C13 1.483(4) . ?
N6 C15 1.455(5) . ?
N6 C14 1.472(4) . ?
N6 C22 1.489(5) . ?
N7 C17 1.466(6) . ?
N7 C23 1.472(5) . ?
N7 C16 1.500(5) . ?
N8 C24 1.467(5) . ?
N8 C19 1.476(5) . ?
N8 C18 1.495(6) . ?
C1 C2 1.513(6) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.507(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.484(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.502(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.501(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.500(6) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.489(7) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.510(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
O1A C25A 1.447(8) . ?
O1A C28A 1.466(9) . ?
C25A C26A 1.524(18) . ?
C25A H25A 0.9900 . ?
C25A H25B 0.9900 . ?
C26A C27A 1.521(14) . ?
C26A H26A 0.9900 . ?
C26A H26B 0.9900 . ?
C27A C28A 1.518(9) . ?
C27A H27A 0.9900 . ?
C27A H27B 0.9900 . ?
C28A H28A 0.9900 . ?
C28A H28B 0.9900 . ?
O1B C25B 1.428(17) . ?
O1B C28B 1.48(2) . ?
C25B C26B 1.543(19) . ?
C25B H25C 0.9900 . ?
C25B H25D 0.9900 . ?
C26B C27B 1.55(4) . ?
C26B H26C 0.9900 . ?
C26B H26D 0.9900 . ?
C27B C28B 1.52(4) . ?
C27B H27C 0.9900 . ?
C27B H27D 0.9900 . ?
C28B H28C 0.9900 . ?
C28B H28D 0.9900 . ?
B1 C53 1.643(5) . ?
B1 C29 1.649(5) . ?
B1 C37 1.650(5) . ?
B1 C45 1.654(5) . ?
C29 C34 1.402(5) . ?
C29 C30 1.407(5) . ?
C30 C31 1.392(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.383(5) . ?
C31 C35 1.509(5) . ?
C32 C33 1.389(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.401(5) . ?
C33 C36 1.518(5) . ?
C34 H34 0.9500 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.403(5) . ?
C37 C42 1.404(4) . ?
C38 C39 1.400(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.386(5) . ?
C39 C43 1.511(5) . ?
C40 C41 1.387(5) . ?
C40 H40 0.9500 . ?
C41 C42 1.394(5) . ?
C41 C44 1.519(4) . ?
C42 H42 0.9500 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.405(4) . ?
C45 C50 1.408(4) . ?
C46 C47 1.396(5) . ?
C46 H46 0.9500 . ?
C47 C48 1.383(5) . ?
C47 C51 1.511(5) . ?
C48 C49 1.389(5) . ?
C48 H48 0.9500 . ?
C49 C50 1.383(5) . ?
C49 C52 1.509(5) . ?
C50 H50 0.9500 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C58 1.405(5) . ?
C53 C54 1.409(5) . ?
C54 C55 1.395(5) . ?
C54 H54 0.9500 . ?
C55 C56 1.375(5) . ?
C55 C59 1.512(5) . ?
C56 C57 1.396(5) . ?
C56 H56 0.9500 . ?
C57 C58 1.398(5) . ?
C57 C60 1.502(5) . ?
C58 H58 0.9500 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
B2 C69 1.648(5) . ?
B2 C61 1.650(5) . ?
B2 C85 1.652(5) . ?
B2 C77 1.660(5) . ?
C61 C62 1.386(5) . ?
C61 C66 1.410(5) . ?
C62 C63 1.401(5) . ?
C62 H62 0.9500 . ?
C63 C64 1.376(5) . ?
C63 C67 1.512(5) . ?
C64 C65 1.387(5) . ?
C64 H64 0.9500 . ?
C65 C66 1.386(5) . ?
C65 C68 1.510(5) . ?
C66 H66 0.9500 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 C70 1.396(4) . ?
C69 C74 1.403(5) . ?
C70 C71 1.399(5) . ?
C70 H70 0.9500 . ?
C71 C72 1.396(5) . ?
C71 C75 1.513(5) . ?
C72 C73 1.392(5) . ?
C72 H72 0.9500 . ?
C73 C74 1.387(5) . ?
C73 C76 1.521(5) . ?
C74 H74 0.9500 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 C82 1.404(5) . ?
C77 C78 1.405(5) . ?
C78 C79 1.395(5) . ?
C78 H78 0.9500 . ?
C79 C80 1.397(5) . ?
C79 C83 1.511(5) . ?
C80 C81 1.384(6) . ?
C80 H80 0.9500 . ?
C81 C82 1.390(5) . ?
C81 C84 1.514(5) . ?
C82 H82 0.9500 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 C86 1.404(4) . ?
C85 C90 1.410(5) . ?
C86 C87 1.400(5) . ?
C86 H86 0.9500 . ?
C87 C88 1.383(5) . ?
C87 C91 1.511(5) . ?
C88 C89 1.391(5) . ?
C88 H88 0.9500 . ?
C89 C90 1.392(5) . ?
C89 C92 1.509(5) . ?
C90 H90 0.9500 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
O2 C96 1.427(4) . ?
O2 C93 1.430(5) . ?
C93 C94 1.494(6) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 C95 1.515(5) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C95 C96 1.521(5) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
O3 C97 1.426(5) . ?
O3 C100 1.434(5) . ?
C97 C98 1.520(6) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C98 C99 1.484(7) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C99 C100 1.485(6) . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C100 H10D 0.9900 . ?
C100 H10E 0.9900 . ?
O4 C101 1.372(17) . ?
O4 C104 1.415(13) . ?
C101 C102 1.52(2) . ?
C101 H10F 0.9900 . ?
C101 H10G 0.9900 . ?
C102 C103 1.538(18) . ?
C102 H10H 0.9900 . ?
C102 H10I 0.9900 . ?
C103 C104 1.432(18) . ?
C103 H10J 0.9900 . ?
C103 H10K 0.9900 . ?
C104 H10L 0.9900 . ?
C104 H10M 0.9900 . ?

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
N3 Yb1 N2 70.97(10) . . ?
N3 Yb1 N4 73.04(10) . . ?
N2 Yb1 N4 111.42(10) . . ?
N3 Yb1 N1 111.89(10) . . ?
N2 Yb1 N1 72.12(11) . . ?
N4 Yb1 N1 70.30(10) . . ?
N3 Yb1 Yb2 123.49(6) . . ?
N2 Yb1 Yb2 123.58(7) . . ?
N4 Yb1 Yb2 125.00(7) . . ?
N1 Yb1 Yb2 124.61(7) . . ?
N3 Yb1 H1 95.0(5) . . ?
N2 Yb1 H1 141.6(5) . . ?
N4 Yb1 H1 97.2(5) . . ?
N1 Yb1 H1 144.2(5) . . ?
Yb2 Yb1 H1 36.8(5) . . ?
N3 Yb1 H2 142.5 . . ?
N2 Yb1 H2 93.8 . . ?
N4 Yb1 H2 143.4 . . ?
N1 Yb1 H2 94.4 . . ?
Yb2 Yb1 H2 38.8 . . ?
H1 Yb1 H2 75.6 . . ?
O1A Yb2 N6 119.47(17) . . ?
O1B Yb2 N6 108.1(4) . . ?
O1A Yb2 N7 169.16(19) . . ?
O1B Yb2 N7 171.7(5) . . ?
N6 Yb2 N7 70.50(11) . . ?
O1A Yb2 N8 108.1(2) . . ?
O1B Yb2 N8 117.2(5) . . ?
N6 Yb2 N8 107.46(10) . . ?
N7 Yb2 N8 70.57(12) . . ?
O1A Yb2 N5 81.2(2) . . ?
O1B Yb2 N5 78.7(5) . . ?
N6 Yb2 N5 67.99(9) . . ?
N7 Yb2 N5 107.69(9) . . ?
N8 Yb2 N5 69.26(10) . . ?
O1A Yb2 Yb1 84.1(2) . . ?
O1B Yb2 Yb1 86.2(5) . . ?
N6 Yb2 Yb1 117.26(6) . . ?
N7 Yb2 Yb1 87.31(7) . . ?
N8 Yb2 Yb1 119.15(7) . . ?
N5 Yb2 Yb1 164.89(6) . . ?
O1A Yb2 H1 86.7(5) . . ?
O1B Yb2 H1 81.9(7) . . ?
N6 Yb2 H1 86.7(5) . . ?
N7 Yb2 H1 89.8(5) . . ?
N8 Yb2 H1 149.3(5) . . ?
N5 Yb2 H1 141.0(5) . . ?
Yb1 Yb2 H1 33.7(5) . . ?
O1A Yb2 H2 82.9 . . ?
O1B Yb2 H2 91.7 . . ?
N6 Yb2 H2 148.2 . . ?
N7 Yb2 H2 86.3 . . ?
N8 Yb2 H2 83.6 . . ?
N5 Yb2 H2 142.2 . . ?
Yb1 Yb2 H2 37.6 . . ?
H1 Yb2 H2 71.3 . . ?
C1 N1 C9 109.5(3) . . ?
C1 N1 C8 109.5(3) . . ?
C9 N1 C8 109.5(3) . . ?
C1 N1 Yb1 107.0(2) . . ?
C9 N1 Yb1 113.5(2) . . ?
C8 N1 Yb1 107.8(2) . . ?
C3 N2 C10 110.7(3) . . ?
C3 N2 C2 110.5(3) . . ?
C10 N2 C2 108.2(3) . . ?
C3 N2 Yb1 109.7(2) . . ?
C10 N2 Yb1 111.1(2) . . ?
C2 N2 Yb1 106.5(2) . . ?
C5 N3 C11 109.8(3) . . ?
C5 N3 C4 110.1(3) . . ?
C11 N3 C4 108.7(3) . . ?
C5 N3 Yb1 106.6(2) . . ?
C11 N3 Yb1 112.7(2) . . ?
C4 N3 Yb1 109.0(2) . . ?
C7 N4 C12 109.3(3) . . ?
C7 N4 C6 109.9(3) . . ?
C12 N4 C6 107.7(3) . . ?
C7 N4 Yb1 111.0(2) . . ?
C12 N4 Yb1 113.6(2) . . ?
C6 N4 Yb1 105.2(2) . . ?
C21 N5 C20 108.6(3) . . ?
C21 N5 C13 107.7(3) . . ?
C20 N5 C13 109.6(3) . . ?
C21 N5 Yb2 114.0(2) . . ?
C20 N5 Yb2 107.9(2) . . ?
C13 N5 Yb2 109.0(2) . . ?
C15 N6 C14 110.5(3) . . ?
C15 N6 C22 109.2(3) . . ?
C14 N6 C22 108.1(3) . . ?
C15 N6 Yb2 108.8(2) . . ?
C14 N6 Yb2 113.5(2) . . ?
C22 N6 Yb2 106.7(2) . . ?
C17 N7 C23 109.5(3) . . ?
C17 N7 C16 113.4(3) . . ?
C23 N7 C16 108.1(4) . . ?
C17 N7 Yb2 108.2(3) . . ?
C23 N7 Yb2 109.4(2) . . ?
C16 N7 Yb2 108.3(2) . . ?
C24 N8 C19 108.5(4) . . ?
C24 N8 C18 110.4(4) . . ?
C19 N8 C18 110.3(3) . . ?
C24 N8 Yb2 109.2(2) . . ?
C19 N8 Yb2 110.0(2) . . ?
C18 N8 Yb2 108.5(3) . . ?
N1 C1 C2 112.1(3) . . ?
N1 C1 H1A 109.2 . . ?
C2 C1 H1A 109.2 . . ?
N1 C1 H1B 109.2 . . ?
C2 C1 H1B 109.2 . . ?
H1A C1 H1B 107.9 . . ?
C1 C2 N2 113.2(3) . . ?
C1 C2 H2A 108.9 . . ?
N2 C2 H2A 108.9 . . ?
C1 C2 H2B 108.9 . . ?
N2 C2 H2B 108.9 . . ?
H2A C2 H2B 107.8 . . ?
N2 C3 C4 112.8(3) . . ?
N2 C3 H3A 109.0 . . ?
C4 C3 H3A 109.0 . . ?
N2 C3 H3B 109.0 . . ?
C4 C3 H3B 109.0 . . ?
H3A C3 H3B 107.8 . . ?
C3 C4 N3 112.7(3) . . ?
C3 C4 H4A 109.1 . . ?
N3 C4 H4A 109.1 . . ?
C3 C4 H4B 109.1 . . ?
N3 C4 H4B 109.1 . . ?
H4A C4 H4B 107.8 . . ?
N3 C5 C6 113.6(3) . . ?
N3 C5 H5A 108.9 . . ?
C6 C5 H5A 108.9 . . ?
N3 C5 H5B 108.9 . . ?
C6 C5 H5B 108.9 . . ?
H5A C5 H5B 107.7 . . ?
C5 C6 N4 113.8(3) . . ?
C5 C6 H6A 108.8 . . ?
N4 C6 H6A 108.8 . . ?
C5 C6 H6B 108.8 . . ?
N4 C6 H6B 108.8 . . ?
H6A C6 H6B 107.7 . . ?
N4 C7 C8 110.6(3) . . ?
N4 C7 H7A 109.5 . . ?
C8 C7 H7A 109.5 . . ?
N4 C7 H7B 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
C7 C8 N1 113.7(3) . . ?
C7 C8 H8A 108.8 . . ?
N1 C8 H8A 108.8 . . ?
C7 C8 H8B 108.8 . . ?
N1 C8 H8B 108.8 . . ?
H8A C8 H8B 107.7 . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 H10A 109.5 . . ?
N2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 H11A 109.5 . . ?
N3 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N3 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N4 C12 H12A 109.5 . . ?
N4 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N4 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N5 C13 C14 112.7(3) . . ?
N5 C13 H13A 109.1 . . ?
C14 C13 H13A 109.1 . . ?
N5 C13 H13B 109.1 . . ?
C14 C13 H13B 109.1 . . ?
H13A C13 H13B 107.8 . . ?
N6 C14 C13 112.6(3) . . ?
N6 C14 H14A 109.1 . . ?
C13 C14 H14A 109.1 . . ?
N6 C14 H14B 109.1 . . ?
C13 C14 H14B 109.1 . . ?
H14A C14 H14B 107.8 . . ?
N6 C15 C16 112.2(4) . . ?
N6 C15 H15A 109.2 . . ?
C16 C15 H15A 109.2 . . ?
N6 C15 H15B 109.2 . . ?
C16 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
C15 C16 N7 112.8(3) . . ?
C15 C16 H16A 109.0 . . ?
N7 C16 H16A 109.0 . . ?
C15 C16 H16B 109.0 . . ?
N7 C16 H16B 109.0 . . ?
H16A C16 H16B 107.8 . . ?
N7 C17 C18 113.8(3) . . ?
N7 C17 H17A 108.8 . . ?
C18 C17 H17A 108.8 . . ?
N7 C17 H17B 108.8 . . ?
C18 C17 H17B 108.8 . . ?
H17A C17 H17B 107.7 . . ?
C17 C18 N8 113.2(4) . . ?
C17 C18 H18A 108.9 . . ?
N8 C18 H18A 108.9 . . ?
C17 C18 H18B 108.9 . . ?
N8 C18 H18B 108.9 . . ?
H18A C18 H18B 107.8 . . ?
N8 C19 C20 114.3(3) . . ?
N8 C19 H19A 108.7 . . ?
C20 C19 H19A 108.7 . . ?
N8 C19 H19B 108.7 . . ?
C20 C19 H19B 108.7 . . ?
H19A C19 H19B 107.6 . . ?
N5 C20 C19 112.5(3) . . ?
N5 C20 H20A 109.1 . . ?
C19 C20 H20A 109.1 . . ?
N5 C20 H20B 109.1 . . ?
C19 C20 H20B 109.1 . . ?
H20A C20 H20B 107.8 . . ?
N5 C21 H21A 109.5 . . ?
N5 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N5 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N6 C22 H22A 109.5 . . ?
N6 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N6 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N7 C23 H23A 109.5 . . ?
N7 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N7 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N8 C24 H24A 109.5 . . ?
N8 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N8 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C25A O1A C28A 108.8(7) . . ?
C25A O1A Yb2 128.1(5) . . ?
C28A O1A Yb2 121.4(5) . . ?
O1A C25A C26A 103.2(9) . . ?
O1A C25A H25A 111.1 . . ?
C26A C25A H25A 111.1 . . ?
O1A C25A H25B 111.1 . . ?
C26A C25A H25B 111.1 . . ?
H25A C25A H25B 109.1 . . ?
C27A C26A C25A 102.9(10) . . ?
C27A C26A H26A 111.2 . . ?
C25A C26A H26A 111.2 . . ?
C27A C26A H26B 111.2 . . ?
C25A C26A H26B 111.2 . . ?
H26A C26A H26B 109.1 . . ?
C28A C27A C26A 103.5(8) . . ?
C28A C27A H27A 111.1 . . ?
C26A C27A H27A 111.1 . . ?
C28A C27A H27B 111.1 . . ?
C26A C27A H27B 111.1 . . ?
H27A C27A H27B 109.0 . . ?
O1A C28A C27A 106.7(6) . . ?
O1A C28A H28A 110.4 . . ?
C27A C28A H28A 110.4 . . ?
O1A C28A H28B 110.4 . . ?
C27A C28A H28B 110.4 . . ?
H28A C28A H28B 108.6 . . ?
C25B O1B C28B 111.9(16) . . ?
C25B O1B Yb2 121.8(13) . . ?
C28B O1B Yb2 124.6(9) . . ?
O1B C25B C26B 104.6(14) . . ?
O1B C25B H25C 110.8 . . ?
C26B C25B H25C 110.8 . . ?
O1B C25B H25D 110.8 . . ?
C26B C25B H25D 110.8 . . ?
H25C C25B H25D 108.9 . . ?
C25B C26B C27B 105.0(16) . . ?
C25B C26B H26C 110.7 . . ?
C27B C26B H26C 110.7 . . ?
C25B C26B H26D 110.7 . . ?
C27B C26B H26D 110.7 . . ?
H26C C26B H26D 108.8 . . ?
C28B C27B C26B 101(2) . . ?
C28B C27B H27C 111.6 . . ?
C26B C27B H27C 111.6 . . ?
C28B C27B H27D 111.6 . . ?
C26B C27B H27D 111.6 . . ?
H27C C27B H27D 109.4 . . ?
O1B C28B C27B 104.0(17) . . ?
O1B C28B H28C 111.0 . . ?
C27B C28B H28C 111.0 . . ?
O1B C28B H28D 111.0 . . ?
C27B C28B H28D 111.0 . . ?
H28C C28B H28D 109.0 . . ?
C53 B1 C29 110.0(3) . . ?
C53 B1 C37 108.5(3) . . ?
C29 B1 C37 109.9(3) . . ?
C53 B1 C45 109.4(3) . . ?
C29 B1 C45 109.5(3) . . ?
C37 B1 C45 109.5(3) . . ?
C34 C29 C30 114.3(3) . . ?
C34 C29 B1 121.8(3) . . ?
C30 C29 B1 123.9(3) . . ?
C31 C30 C29 123.8(3) . . ?
C31 C30 H30 118.1 . . ?
C29 C30 H30 118.1 . . ?
C32 C31 C30 119.0(3) . . ?
C32 C31 C35 119.6(3) . . ?
C30 C31 C35 121.5(3) . . ?
C31 C32 C33 120.6(3) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 H32 119.7 . . ?
C32 C33 C34 118.4(3) . . ?
C32 C33 C36 120.7(3) . . ?
C34 C33 C36 120.9(3) . . ?
C33 C34 C29 123.9(3) . . ?
C33 C34 H34 118.0 . . ?
C29 C34 H34 118.0 . . ?
C31 C35 H35A 109.5 . . ?
C31 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C31 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C42 114.9(3) . . ?
C38 C37 B1 121.8(3) . . ?
C42 C37 B1 123.1(3) . . ?
C39 C38 C37 123.8(3) . . ?
C39 C38 H38 118.1 . . ?
C37 C38 H38 118.1 . . ?
C40 C39 C38 118.3(3) . . ?
C40 C39 C43 120.7(3) . . ?
C38 C39 C43 121.0(3) . . ?
C39 C40 C41 120.7(3) . . ?
C39 C40 H40 119.7 . . ?
C41 C40 H40 119.7 . . ?
C40 C41 C42 119.2(3) . . ?
C40 C41 C44 120.0(3) . . ?
C42 C41 C44 120.8(3) . . ?
C41 C42 C37 123.1(3) . . ?
C41 C42 H42 118.5 . . ?
C37 C42 H42 118.5 . . ?
C39 C43 H43A 109.5 . . ?
C39 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C39 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 C50 114.2(3) . . ?
C46 C45 B1 123.3(3) . . ?
C50 C45 B1 122.5(3) . . ?
C47 C46 C45 123.7(3) . . ?
C47 C46 H46 118.2 . . ?
C45 C46 H46 118.2 . . ?
C48 C47 C46 118.4(3) . . ?
C48 C47 C51 121.4(3) . . ?
C46 C47 C51 120.2(3) . . ?
C47 C48 C49 121.1(3) . . ?
C47 C48 H48 119.4 . . ?
C49 C48 H48 119.4 . . ?
C50 C49 C48 118.3(3) . . ?
C50 C49 C52 121.3(3) . . ?
C48 C49 C52 120.4(3) . . ?
C49 C50 C45 124.2(3) . . ?
C49 C50 H50 117.9 . . ?
C45 C50 H50 117.9 . . ?
C47 C51 H51A 109.5 . . ?
C47 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C47 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C58 C53 C54 114.9(3) . . ?
C58 C53 B1 124.3(3) . . ?
C54 C53 B1 120.7(3) . . ?
C55 C54 C53 123.6(3) . . ?
C55 C54 H54 118.2 . . ?
C53 C54 H54 118.2 . . ?
C56 C55 C54 118.3(3) . . ?
C56 C55 C59 121.4(3) . . ?
C54 C55 C59 120.3(4) . . ?
C55 C56 C57 121.9(3) . . ?
C55 C56 H56 119.1 . . ?
C57 C56 H56 119.1 . . ?
C56 C57 C58 117.8(3) . . ?
C56 C57 C60 120.6(3) . . ?
C58 C57 C60 121.7(3) . . ?
C57 C58 C53 123.6(3) . . ?
C57 C58 H58 118.2 . . ?
C53 C58 H58 118.2 . . ?
C55 C59 H59A 109.5 . . ?
C55 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C55 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C69 B2 C61 108.6(3) . . ?
C69 B2 C85 107.4(3) . . ?
C61 B2 C85 111.6(3) . . ?
C69 B2 C77 109.1(3) . . ?
C61 B2 C77 111.8(3) . . ?
C85 B2 C77 108.1(3) . . ?
C62 C61 C66 114.5(3) . . ?
C62 C61 B2 125.4(3) . . ?
C66 C61 B2 120.0(3) . . ?
C61 C62 C63 123.5(3) . . ?
C61 C62 H62 118.3 . . ?
C63 C62 H62 118.3 . . ?
C64 C63 C62 119.0(4) . . ?
C64 C63 C67 120.6(3) . . ?
C62 C63 C67 120.4(4) . . ?
C63 C64 C65 120.7(3) . . ?
C63 C64 H64 119.7 . . ?
C65 C64 H64 119.7 . . ?
C66 C65 C64 118.3(3) . . ?
C66 C65 C68 121.5(4) . . ?
C64 C65 C68 120.2(3) . . ?
C65 C66 C61 124.0(4) . . ?
C65 C66 H66 118.0 . . ?
C61 C66 H66 118.0 . . ?
C63 C67 H67A 109.5 . . ?
C63 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C63 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C70 C69 C74 115.3(3) . . ?
C70 C69 B2 123.8(3) . . ?
C74 C69 B2 120.3(3) . . ?
C69 C70 C71 123.6(3) . . ?
C69 C70 H70 118.2 . . ?
C71 C70 H70 118.2 . . ?
C72 C71 C70 118.4(3) . . ?
C72 C71 C75 120.6(3) . . ?
C70 C71 C75 121.0(3) . . ?
C73 C72 C71 120.2(3) . . ?
C73 C72 H72 119.9 . . ?
C71 C72 H72 119.9 . . ?
C74 C73 C72 119.2(3) . . ?
C74 C73 C76 121.5(3) . . ?
C72 C73 C76 119.2(3) . . ?
C73 C74 C69 123.2(3) . . ?
C73 C74 H74 118.4 . . ?
C69 C74 H74 118.4 . . ?
C71 C75 H75A 109.5 . . ?
C71 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C71 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C73 C76 H76A 109.5 . . ?
C73 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C73 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C82 C77 C78 114.5(3) . . ?
C82 C77 B2 124.9(3) . . ?
C78 C77 B2 120.4(3) . . ?
C79 C78 C77 124.1(3) . . ?
C79 C78 H78 117.9 . . ?
C77 C78 H78 117.9 . . ?
C78 C79 C80 117.9(4) . . ?
C78 C79 C83 121.5(3) . . ?
C80 C79 C83 120.7(4) . . ?
C81 C80 C79 120.9(4) . . ?
C81 C80 H80 119.6 . . ?
C79 C80 H80 119.6 . . ?
C80 C81 C82 118.9(4) . . ?
C80 C81 C84 120.2(4) . . ?
C82 C81 C84 120.8(4) . . ?
C81 C82 C77 123.6(4) . . ?
C81 C82 H82 118.2 . . ?
C77 C82 H82 118.2 . . ?
C79 C83 H83A 109.5 . . ?
C79 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C79 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C81 C84 H84A 109.5 . . ?
C81 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C81 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C86 C85 C90 115.0(3) . . ?
C86 C85 B2 123.5(3) . . ?
C90 C85 B2 121.5(3) . . ?
C87 C86 C85 123.2(3) . . ?
C87 C86 H86 118.4 . . ?
C85 C86 H86 118.4 . . ?
C88 C87 C86 118.7(3) . . ?
C88 C87 C91 121.3(3) . . ?
C86 C87 C91 120.0(3) . . ?
C87 C88 C89 121.2(3) . . ?
C87 C88 H88 119.4 . . ?
C89 C88 H88 119.4 . . ?
C88 C89 C90 118.2(3) . . ?
C88 C89 C92 120.8(3) . . ?
C90 C89 C92 121.0(3) . . ?
C89 C90 C85 123.7(3) . . ?
C89 C90 H90 118.2 . . ?
C85 C90 H90 118.2 . . ?
C87 C91 H91A 109.5 . . ?
C87 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C87 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C89 C92 H92A 109.5 . . ?
C89 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C89 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C96 O2 C93 107.8(3) . . ?
O2 C93 C94 105.7(3) . . ?
O2 C93 H93A 110.6 . . ?
C94 C93 H93A 110.6 . . ?
O2 C93 H93B 110.6 . . ?
C94 C93 H93B 110.6 . . ?
H93A C93 H93B 108.7 . . ?
C93 C94 C95 102.1(3) . . ?
C93 C94 H94A 111.4 . . ?
C95 C94 H94A 111.4 . . ?
C93 C94 H94B 111.4 . . ?
C95 C94 H94B 111.4 . . ?
H94A C94 H94B 109.2 . . ?
C94 C95 C96 104.7(3) . . ?
C94 C95 H95A 110.8 . . ?
C96 C95 H95A 110.8 . . ?
C94 C95 H95B 110.8 . . ?
C96 C95 H95B 110.8 . . ?
H95A C95 H95B 108.9 . . ?
O2 C96 C95 106.9(3) . . ?
O2 C96 H96A 110.3 . . ?
C95 C96 H96A 110.3 . . ?
O2 C96 H96B 110.3 . . ?
C95 C96 H96B 110.3 . . ?
H96A C96 H96B 108.6 . . ?
C97 O3 C100 108.2(3) . . ?
O3 C97 C98 107.4(4) . . ?
O3 C97 H97A 110.2 . . ?
C98 C97 H97A 110.2 . . ?
O3 C97 H97B 110.2 . . ?
C98 C97 H97B 110.2 . . ?
H97A C97 H97B 108.5 . . ?
C99 C98 C97 104.5(4) . . ?
C99 C98 H98A 110.8 . . ?
C97 C98 H98A 110.8 . . ?
C99 C98 H98B 110.8 . . ?
C97 C98 H98B 110.8 . . ?
H98A C98 H98B 108.9 . . ?
C98 C99 C100 107.0(4) . . ?
C98 C99 H99A 110.3 . . ?
C100 C99 H99A 110.3 . . ?
C98 C99 H99B 110.3 . . ?
C100 C99 H99B 110.3 . . ?
H99A C99 H99B 108.6 . . ?
O3 C100 C99 105.6(4) . . ?
O3 C100 H10D 110.6 . . ?
C99 C100 H10D 110.6 . . ?
O3 C100 H10E 110.6 . . ?
C99 C100 H10E 110.6 . . ?
H10D C100 H10E 108.8 . . ?
C101 O4 C104 103.1(10) . . ?
O4 C101 C102 108.1(14) . . ?
O4 C101 H10F 110.1 . . ?
C102 C101 H10F 110.1 . . ?
O4 C101 H10G 110.1 . . ?
C102 C101 H10G 110.1 . . ?
H10F C101 H10G 108.4 . . ?
C101 C102 C103 100.1(10) . . ?
C101 C102 H10H 111.7 . . ?
C103 C102 H10H 111.7 . . ?
C101 C102 H10I 111.7 . . ?
C103 C102 H10I 111.7 . . ?
H10H C102 H10I 109.5 . . ?
C104 C103 C102 105.2(14) . . ?
C104 C103 H10J 110.7 . . ?
C102 C103 H10J 110.7 . . ?
C104 C103 H10K 110.7 . . ?
C102 C103 H10K 110.7 . . ?
H10J C103 H10K 108.8 . . ?
O4 C104 C103 107.5(10) . . ?
O4 C104 H10L 110.2 . . ?
C103 C104 H10L 110.2 . . ?
O4 C104 H10M 110.2 . . ?
C103 C104 H10M 110.2 . . ?
H10L C104 H10M 108.5 . . ?

_refine_diff_density_max         2.296
_refine_diff_density_min         -0.719
_refine_diff_density_rms         0.097



#==END
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: thf'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
