# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_g121010d
_database_code_depnum_ccdc_archive 'CCDC 1534726'
_audit_update_record             
;
2017-02-25 deposited with the CCDC.
2017-03-30 downloaded from the CCDC.
;
_audit_creation_date             2013-01-29
_audit_creation_method           
;
  Olex2 1.2
  (compiled Dec  5 2012 16:20:19, GUI svn.r4385)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C114 H132 N6 O6 Yb2, 2(C7 H8)'
_chemical_formula_sum            'C128 H148 N6 O6 Yb2'
_chemical_formula_weight         2212.60
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   13.8319(4)
_cell_length_b                   14.3956(4)
_cell_length_c                   16.1575(5)
_cell_angle_alpha                68.116(3)
_cell_angle_beta                 67.267(3)
_cell_angle_gamma                85.184(2)
_cell_volume                     2746.71(13)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    8981
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.4433
_cell_measurement_theta_min      3.2926
_exptl_absorpt_coefficient_mu    1.750
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64609
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            prism
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1146
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.65
_exptl_crystal_size_min          0.3
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0612
_diffrn_reflns_av_unetI/netI     0.0643
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            28571
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.30
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.4692
_diffrn_measured_fraction_theta_full 0.9979
_diffrn_measured_fraction_theta_max 0.9979
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -25.00    0.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -12.4985  -99.0000   60.0000 25

#__ type_ start__ end____ width___ exp.time_
  2 omega  -79.00   12.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -12.4985  -57.0000   60.0000 91

#__ type_ start__ end____ width___ exp.time_
  3 omega  -78.00   19.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -12.4985  -77.0000  -60.0000 97

#__ type_ start__ end____ width___ exp.time_
  4 omega  -40.00   61.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -12.4985   57.0000 -150.0000 101

#__ type_ start__ end____ width___ exp.time_
  5 omega   32.00  101.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       12.1079 -178.0000 -180.0000 69

#__ type_ start__ end____ width___ exp.time_
  6 omega -103.00  -60.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -12.4985 -178.0000 -150.0000 43
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0138896000
_diffrn_orient_matrix_UB_12      -0.0385325000
_diffrn_orient_matrix_UB_13      -0.0190561000
_diffrn_orient_matrix_UB_21      0.0135258000
_diffrn_orient_matrix_UB_22      -0.0295054000
_diffrn_orient_matrix_UB_23      0.0396959000
_diffrn_orient_matrix_UB_31      -0.0522562000
_diffrn_orient_matrix_UB_32      -0.0218649000
_diffrn_orient_matrix_UB_33      0.0262002000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                9861
_reflns_number_total             11189
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         2.149
_refine_diff_density_min         -1.076
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     706
_refine_ls_number_reflns         11189
_refine_ls_number_restraints     116
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0357
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0296P)²+1.7438P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0791
_refine_ls_wR_factor_ref         0.0861
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  H6 of C6, H5 of C5, H4 of C4, H14 of C14, H17 of C17, H3 of C3, H12 of C12,
  H11 of C11, H10 of C10, H7 of C7, H24 of C24, H31 of C31, H23 of C23, H26 of
  C26, H22 of C22, H25 of C25, H29 of C29, H30 of C30, H33 of C33, H63B of C63B,
   H62B of C62B, H61B of C61B, H60B of C60B, H59B of C59B, H63A of C63A, H62A
  of C62A, H61A of C61A, H60A of C60A, H59A of C59A, H55 of C55, H52 of C52,
  H50 of C50, H49 of C49, H48 of C48, H45 of C45, H44 of C44, H43 of C43, H42
  of C42, H41 of C41, H36 of C36
 At 1.5 times of:
  {H15A,H15B,H15C} of C15, {H16A,H16B,H16C} of C16, {H18A,H18B,H18C} of C18,
  {H19A,H19B,H19C} of C19, {H34A,H34B,H34C} of C34, {H64A,H64B,H64C} of C64B,
  {H64D,H64E,H64F} of C64A, {H57A,H57B,H57C} of C57, {H56A,H56B,H56C} of C56,
  {H54A,H54B,H54C} of C54, {H53A,H53B,H53C} of C53, {H38A,H38B,H38C} of C38,
  {H37A,H37B,H37C} of C37, {H35A,H35B,H35C} of C35
2. Restrained distances
 C58A-C64A = C58B-C64B
 1.5 with sigma of 0.02
3. Rigid bond restraints
 C58A, C59A, C60A, C61A, C62A, C63A, C64A
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C58B, C59B, C60B, C61B, C62B, C63B, C64B
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
4. Uiso/Uaniso restraints and constraints
C58A ~ C59A ~ C60A ~ C61A ~ C62A ~ C63A ~ C64A: within 1.7A with sigma of 0.005 and sigma for terminal atoms of 0.01
C58B ~ C59B ~ C60B ~ C61B ~ C62B ~ C63B ~ C64B: within 1.7A with sigma of 0.005 and sigma for terminal atoms of 0.01
5. Others
 Sof(C58A)=Sof(C59A)=Sof(H59A)=Sof(C60A)=Sof(H60A)=Sof(C61A)=Sof(H61A)=
 Sof(C62A)=Sof(H62A)=Sof(C63A)=Sof(H63A)=Sof(C64A)=Sof(H64D)=Sof(H64E)=
 Sof(H64F)=1-Sof(C59A)=1-Sof(C59A)=1-Sof(C59A)=1-Sof(C59A)=1-Sof(C59A)=1-
 Sof(C59A)=1-Sof(C59A)=1-Sof(C59A)=1-Sof(C59A)=1-Sof(C59A)=1-Sof(C59A)=1-
 Sof(C59A)=1-Sof(C59A)=1-Sof(C59A)=1-Sof(C59A)
6.a Ternary CH refined with riding coordinates:
 C14(H14), C17(H17), C33(H33), C36(H36), C52(H52), C55(H55)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12),
 C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C29(H29), C30(H30), C31(H31),
  C41(H41), C42(H42), C43(H43), C44(H44), C45(H45), C48(H48), C49(H49),
 C50(H50), C59A(H59A), C60A(H60A), C61A(H61A), C62A(H62A), C63A(H63A),
 C59B(H59B), C60B(H60B), C61B(H61B), C62B(H62B), C63B(H63B)
6.c Fitted hexagon refined as free rotating group:
 C58B(C59B,C60B,C61B,C62B,C63B)
6.d Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C18(H18A,H18B,H18C), C19(H19A,H19B,
 H19C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C37(H37A,H37B,H37C), C38(H38A,
 H38B,H38C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C56(H56A,H56B,H56C),
 C57(H57A,H57B,H57C), C64A(H64D,H64E,H64F), C64B(H64A,H64B,H64C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb1 Yb 0.036413(11) 0.069132(9) 0.361480(9) 0.01941(6) Uani 1 1 d . . .
O1 O 0.20469(19) 0.10940(17) 0.32035(16) 0.0269(5) Uani 1 1 d . . .
O2 O -0.0582(2) 0.19698(18) 0.36633(19) 0.0304(6) Uani 1 1 d . . .
O3 O -0.02660(18) -0.07916(15) 0.49316(16) 0.0217(5) Uani 1 1 d . . .
N1 N 0.1604(2) 0.1601(2) 0.1933(2) 0.0287(7) Uani 1 1 d . . .
N2 N -0.1272(2) 0.0975(2) 0.3244(2) 0.0266(6) Uani 1 1 d . . .
N3 N 0.0602(2) -0.1008(2) 0.3553(2) 0.0241(6) Uani 1 1 d . . .
C1 C 0.2319(3) 0.1580(3) 0.2279(2) 0.0279(8) Uani 1 1 d . . .
C2 C 0.3419(3) 0.2054(3) 0.1738(3) 0.0323(8) Uani 1 1 d . . .
C3 C 0.3852(4) 0.2455(4) 0.2163(3) 0.0570(14) Uani 1 1 d . . .
H3 H 0.3463 0.2428 0.2788 0.068 Uiso 1 1 calc R . .
C4 C 0.4868(4) 0.2907(5) 0.1682(4) 0.0778(19) Uani 1 1 d . . .
H4 H 0.5140 0.3197 0.1981 0.093 Uiso 1 1 calc R . .
C5 C 0.5466(4) 0.2930(4) 0.0785(4) 0.0657(15) Uani 1 1 d . . .
H5 H 0.6145 0.3234 0.0464 0.079 Uiso 1 1 calc R . .
C6 C 0.5060(4) 0.2504(5) 0.0363(4) 0.0752(18) Uani 1 1 d . . .
H6 H 0.5473 0.2500 -0.0246 0.090 Uiso 1 1 calc R . .
C7 C 0.4032(4) 0.2070(4) 0.0825(4) 0.0608(14) Uani 1 1 d . . .
H7 H 0.3760 0.1792 0.0518 0.073 Uiso 1 1 calc R . .
C8 C 0.1772(3) 0.2201(3) 0.0947(3) 0.0330(9) Uani 1 1 d . . .
C9 C 0.2006(3) 0.1727(3) 0.0281(3) 0.0384(10) Uani 1 1 d . . .
C10 C 0.2086(4) 0.2303(4) -0.0660(3) 0.0506(12) Uani 1 1 d . . .
H10 H 0.2230 0.1996 -0.1106 0.061 Uiso 1 1 calc R . .
C11 C 0.1955(4) 0.3312(4) -0.0936(3) 0.0558(13) Uani 1 1 d . . .
H11 H 0.2003 0.3684 -0.1562 0.067 Uiso 1 1 calc R . .
C12 C 0.1755(4) 0.3772(4) -0.0286(3) 0.0547(13) Uani 1 1 d . . .
H12 H 0.1675 0.4459 -0.0483 0.066 Uiso 1 1 calc R . .
C13 C 0.1668(3) 0.3240(3) 0.0659(3) 0.0421(10) Uani 1 1 d . . .
C14 C 0.2191(4) 0.0619(3) 0.0532(3) 0.0492(11) Uani 1 1 d . . .
H14 H 0.2284 0.0374 0.1148 0.059 Uiso 1 1 calc R . .
C15 C 0.3178(5) 0.0394(5) -0.0218(4) 0.0835(19) Uani 1 1 d . . .
H15A H 0.3765 0.0825 -0.0370 0.125 Uiso 1 1 calc R . .
H15B H 0.3056 0.0510 -0.0794 0.125 Uiso 1 1 calc R . .
H15C H 0.3326 -0.0294 0.0043 0.125 Uiso 1 1 calc R . .
C16 C 0.1236(5) 0.0039(4) 0.0677(5) 0.083(2) Uani 1 1 d . . .
H16A H 0.1102 0.0290 0.0095 0.125 Uiso 1 1 calc R . .
H16B H 0.0637 0.0120 0.1196 0.125 Uiso 1 1 calc R . .
H16C H 0.1364 -0.0659 0.0833 0.125 Uiso 1 1 calc R . .
C17 C 0.1509(4) 0.3813(3) 0.1314(3) 0.0498(12) Uani 1 1 d . . .
H17 H 0.1455 0.3331 0.1950 0.060 Uiso 1 1 calc R . .
C18 C 0.2445(4) 0.4566(4) 0.0922(4) 0.0623(14) Uani 1 1 d . . .
H18A H 0.2487 0.5066 0.0314 0.093 Uiso 1 1 calc R . .
H18B H 0.3080 0.4222 0.0833 0.093 Uiso 1 1 calc R . .
H18C H 0.2354 0.4882 0.1373 0.093 Uiso 1 1 calc R . .
C19 C 0.0505(4) 0.4356(4) 0.1439(4) 0.0691(15) Uani 1 1 d . . .
H19A H -0.0084 0.3879 0.1711 0.104 Uiso 1 1 calc R . .
H19B H 0.0541 0.4829 0.0821 0.104 Uiso 1 1 calc R . .
H19C H 0.0422 0.4706 0.1862 0.104 Uiso 1 1 calc R . .
C20 C -0.1341(3) 0.1784(3) 0.3457(3) 0.0260(8) Uani 1 1 d . . .
C21 C -0.2167(3) 0.2528(3) 0.3484(3) 0.0287(8) Uani 1 1 d . . .
C22 C -0.1894(3) 0.3446(3) 0.3477(3) 0.0373(9) Uani 1 1 d . . .
H22 H -0.1245 0.3546 0.3489 0.045 Uiso 1 1 calc R . .
C23 C -0.2571(4) 0.4200(3) 0.3452(4) 0.0533(12) Uani 1 1 d . . .
H23 H -0.2369 0.4812 0.3430 0.064 Uiso 1 1 calc R . .
C24 C -0.3537(4) 0.4060(4) 0.3457(4) 0.0586(13) Uani 1 1 d . . .
H24 H -0.3988 0.4578 0.3428 0.070 Uiso 1 1 calc R . .
C25 C -0.3844(3) 0.3148(4) 0.3507(3) 0.0501(12) Uani 1 1 d . . .
H25 H -0.4512 0.3046 0.3534 0.060 Uiso 1 1 calc R . .
C26 C -0.3170(3) 0.2384(3) 0.3517(3) 0.0374(9) Uani 1 1 d . . .
H26 H -0.3383 0.1774 0.3545 0.045 Uiso 1 1 calc R . .
C27 C -0.2028(3) 0.0714(3) 0.2954(3) 0.0299(8) Uani 1 1 d . . .
C28 C -0.2809(3) -0.0070(3) 0.3623(3) 0.0330(9) Uani 1 1 d . . .
C29 C -0.3573(3) -0.0270(3) 0.3344(3) 0.0446(11) Uani 1 1 d . . .
H29 H -0.4096 -0.0778 0.3780 0.054 Uiso 1 1 calc R . .
C30 C -0.3578(4) 0.0260(4) 0.2441(3) 0.0525(12) Uani 1 1 d . . .
H30 H -0.4113 0.0127 0.2278 0.063 Uiso 1 1 calc R . .
C31 C -0.2792(3) 0.0984(4) 0.1783(3) 0.0473(11) Uani 1 1 d . . .
H31 H -0.2789 0.1324 0.1167 0.057 Uiso 1 1 calc R . .
C32 C -0.2000(3) 0.1227(3) 0.2009(3) 0.0341(9) Uani 1 1 d . . .
C33 C -0.2852(3) -0.0642(3) 0.4638(3) 0.0389(10) Uani 1 1 d . . .
H33 H -0.2127 -0.0685 0.4604 0.047 Uiso 1 1 calc R . .
C34 C -0.3428(5) -0.0096(4) 0.5303(4) 0.0686(16) Uani 1 1 d . . .
H34A H -0.4148 -0.0059 0.5367 0.103 Uiso 1 1 calc R . .
H34B H -0.3104 0.0571 0.5040 0.103 Uiso 1 1 calc R . .
H34C H -0.3398 -0.0450 0.5927 0.103 Uiso 1 1 calc R . .
C35 C -0.3342(4) -0.1713(3) 0.5065(4) 0.0604(14) Uani 1 1 d . . .
H35A H -0.3038 -0.2027 0.4600 0.091 Uiso 1 1 calc R . .
H35B H -0.4087 -0.1697 0.5226 0.091 Uiso 1 1 calc R . .
H35C H -0.3210 -0.2088 0.5638 0.091 Uiso 1 1 calc R . .
C36 C -0.1152(3) 0.2042(3) 0.1236(3) 0.0424(10) Uani 1 1 d . . .
H36 H -0.0583 0.2022 0.1461 0.051 Uiso 1 1 calc R . .
C37 C -0.1557(5) 0.3085(4) 0.1042(4) 0.0668(15) Uani 1 1 d . . .
H37A H -0.1815 0.3221 0.1627 0.100 Uiso 1 1 calc R . .
H37B H -0.2116 0.3121 0.0821 0.100 Uiso 1 1 calc R . .
H37C H -0.0996 0.3574 0.0557 0.100 Uiso 1 1 calc R . .
C38 C -0.0701(4) 0.1862(4) 0.0292(3) 0.0650(15) Uani 1 1 d . . .
H38A H -0.1228 0.1951 0.0024 0.098 Uiso 1 1 calc R . .
H38B H -0.0481 0.1190 0.0412 0.098 Uiso 1 1 calc R . .
H38C H -0.0108 0.2330 -0.0156 0.098 Uiso 1 1 calc R . .
C39 C 0.0090(3) -0.1419(2) 0.4477(2) 0.0216(7) Uani 1 1 d . . .
C40 C -0.0169(3) -0.2512(2) 0.5071(3) 0.0300(8) Uani 1 1 d . . .
C41 C -0.1146(4) -0.2778(3) 0.5826(3) 0.0387(10) Uani 1 1 d . . .
H41 H -0.1600 -0.2287 0.5944 0.046 Uiso 1 1 calc R . .
C42 C -0.1444(5) -0.3789(3) 0.6406(3) 0.0561(14) Uani 1 1 d . . .
H42 H -0.2103 -0.3972 0.6905 0.067 Uiso 1 1 calc R . .
C43 C -0.0771(6) -0.4506(3) 0.6243(4) 0.0690(17) Uani 1 1 d . . .
H43 H -0.0976 -0.5178 0.6631 0.083 Uiso 1 1 calc R . .
C44 C 0.0203(5) -0.4249(3) 0.5514(4) 0.0598(15) Uani 1 1 d . . .
H44 H 0.0665 -0.4743 0.5423 0.072 Uiso 1 1 calc R . .
C45 C 0.0505(4) -0.3251(3) 0.4910(3) 0.0394(10) Uani 1 1 d . . .
H45 H 0.1157 -0.3080 0.4399 0.047 Uiso 1 1 calc R . .
C46 C 0.1035(3) -0.1605(2) 0.2965(2) 0.0269(8) Uani 1 1 d . . .
C47 C 0.0386(3) -0.2119(3) 0.2766(3) 0.0293(8) Uani 1 1 d . . .
C48 C 0.0877(3) -0.2680(3) 0.2192(3) 0.0374(9) Uani 1 1 d . . .
H48 H 0.0467 -0.3016 0.2037 0.045 Uiso 1 1 calc R . .
C49 C 0.1946(4) -0.2750(3) 0.1848(3) 0.0434(10) Uani 1 1 d . . .
H49 H 0.2247 -0.3145 0.1484 0.052 Uiso 1 1 calc R . .
C50 C 0.2572(3) -0.2232(3) 0.2046(3) 0.0423(10) Uani 1 1 d . . .
H50 H 0.3296 -0.2278 0.1808 0.051 Uiso 1 1 calc R . .
C51 C 0.2138(3) -0.1641(3) 0.2596(3) 0.0323(8) Uani 1 1 d . . .
C52 C -0.0797(3) -0.2091(3) 0.3119(3) 0.0338(9) Uani 1 1 d . . .
H52 H -0.1015 -0.1712 0.3547 0.041 Uiso 1 1 calc R . .
C53 C -0.1157(4) -0.1564(4) 0.2289(3) 0.0511(12) Uani 1 1 d . . .
H53A H -0.0902 -0.1889 0.1830 0.077 Uiso 1 1 calc R . .
H53B H -0.0886 -0.0875 0.1978 0.077 Uiso 1 1 calc R . .
H53C H -0.1911 -0.1594 0.2534 0.077 Uiso 1 1 calc R . .
C54 C -0.1335(4) -0.3159(3) 0.3709(3) 0.0489(11) Uani 1 1 d . . .
H54A H -0.1128 -0.3470 0.4248 0.073 Uiso 1 1 calc R . .
H54B H -0.1128 -0.3549 0.3306 0.073 Uiso 1 1 calc R . .
H54C H -0.2084 -0.3123 0.3940 0.073 Uiso 1 1 calc R . .
C55 C 0.2828(3) -0.1103(3) 0.2827(3) 0.0411(10) Uani 1 1 d . . .
H55 H 0.2500 -0.0487 0.2880 0.049 Uiso 1 1 calc R . .
C56 C 0.3939(3) -0.0799(4) 0.2052(4) 0.0605(14) Uani 1 1 d . . .
H56A H 0.3901 -0.0486 0.1427 0.091 Uiso 1 1 calc R . .
H56B H 0.4331 -0.1385 0.2072 0.091 Uiso 1 1 calc R . .
H56C H 0.4282 -0.0336 0.2168 0.091 Uiso 1 1 calc R . .
C57 C 0.2906(4) -0.1725(4) 0.3797(4) 0.0596(14) Uani 1 1 d . . .
H57A H 0.3102 -0.2385 0.3811 0.089 Uiso 1 1 calc R . .
H57B H 0.2238 -0.1774 0.4310 0.089 Uiso 1 1 calc R . .
H57C H 0.3428 -0.1406 0.3878 0.089 Uiso 1 1 calc R . .
C58A C 0.5000(9) 0.3588(9) 0.6775(11) 0.074(3) Uani 0.59(2) 1 d PDU A 1
C59A C 0.4748(9) 0.3584(9) 0.7668(10) 0.073(3) Uani 0.59(2) 1 d PU A 1
H59A H 0.4241 0.3105 0.8187 0.087 Uiso 0.59(2) 1 calc PR A 1
C60A C 0.5218(11) 0.4266(11) 0.7844(11) 0.083(3) Uani 0.59(2) 1 d PU A 1
H60A H 0.5002 0.4251 0.8470 0.099 Uiso 0.59(2) 1 calc PR A 1
C61A C 0.5956(10) 0.4927(11) 0.7144(13) 0.092(3) Uani 0.59(2) 1 d PU A 1
H61A H 0.6278 0.5370 0.7272 0.110 Uiso 0.59(2) 1 calc PR A 1
C62A C 0.6254(11) 0.4966(11) 0.6220(12) 0.092(3) Uani 0.59(2) 1 d PU A 1
H62A H 0.6779 0.5439 0.5718 0.110 Uiso 0.59(2) 1 calc PR A 1
C63A C 0.5777(11) 0.4302(11) 0.6026(11) 0.087(3) Uani 0.59(2) 1 d PU A 1
H63A H 0.5978 0.4337 0.5395 0.104 Uiso 0.59(2) 1 calc PR A 1
C64A C 0.4420(11) 0.2902(10) 0.6634(15) 0.091(4) Uani 0.59(2) 1 d PDU A 1
H64D H 0.4061 0.2371 0.7241 0.137 Uiso 0.59(2) 1 calc PR A 1
H64E H 0.4899 0.2624 0.6187 0.137 Uiso 0.59(2) 1 calc PR A 1
H64F H 0.3916 0.3259 0.6380 0.137 Uiso 0.59(2) 1 calc PR A 1
C58B C 0.5141(12) 0.3699(13) 0.6462(12) 0.080(4) Uani 0.41(2) 1 d PGDU A 2
C59B C 0.4601(10) 0.3449(11) 0.7450(12) 0.084(4) Uani 0.41(2) 1 d PGU A 2
H59B H 0.4031 0.2976 0.7787 0.101 Uiso 0.41(2) 1 calc PR A 2
C60B C 0.4912(14) 0.3908(14) 0.7936(7) 0.085(4) Uani 0.41(2) 1 d PGU A 2
H60B H 0.4551 0.3741 0.8597 0.102 Uiso 0.41(2) 1 calc PR A 2
C61B C 0.5764(15) 0.4616(14) 0.7434(12) 0.084(4) Uani 0.41(2) 1 d PGU A 2
H61B H 0.5972 0.4923 0.7759 0.101 Uiso 0.41(2) 1 calc PR A 2
C62B C 0.6304(12) 0.4866(12) 0.6446(12) 0.079(4) Uani 0.41(2) 1 d PGU A 2
H62B H 0.6874 0.5340 0.6109 0.095 Uiso 0.41(2) 1 calc PR A 2
C63B C 0.5993(13) 0.4408(14) 0.5960(7) 0.080(4) Uani 0.41(2) 1 d PGU A 2
H63B H 0.6355 0.4575 0.5299 0.096 Uiso 0.41(2) 1 calc PR A 2
C64B C 0.4758(16) 0.3187(15) 0.5991(18) 0.089(4) Uani 0.41(2) 1 d PDU A 2
H64A H 0.5259 0.2729 0.5798 0.134 Uiso 0.41(2) 1 calc PR A 2
H64B H 0.4671 0.3677 0.5432 0.134 Uiso 0.41(2) 1 calc PR A 2
H64C H 0.4096 0.2823 0.6437 0.134 Uiso 0.41(2) 1 calc PR A 2


_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 Yb1 3.9017(3) 2_556 ?
Yb1 O1 2.223(2) . ?
Yb1 O2 2.175(2) . ?
Yb1 O3 2.358(2) 2_556 ?
Yb1 O3 2.310(2) . ?
Yb1 N1 2.482(3) . ?
Yb1 N2 2.521(3) . ?
Yb1 N3 2.474(3) . ?
Yb1 C1 2.760(4) . ?
Yb1 C20 2.765(3) . ?
Yb1 C39 2.818(3) . ?
O1 C1 1.302(4) . ?
O2 C20 1.292(4) . ?
O3 Yb1 2.358(2) 2_556 ?
O3 C39 1.318(4) . ?
N1 C1 1.303(5) . ?
N1 C8 1.435(4) . ?
N2 C20 1.318(4) . ?
N2 C27 1.424(5) . ?
N3 C39 1.293(4) . ?
N3 C46 1.444(4) . ?
C1 C2 1.499(5) . ?
C2 C3 1.355(6) . ?
C2 C7 1.381(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.391(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.353(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.348(7) . ?
C6 H6 0.9300 . ?
C6 C7 1.398(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.404(6) . ?
C8 C13 1.405(6) . ?
C9 C10 1.398(6) . ?
C9 C14 1.517(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.371(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.370(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.391(6) . ?
C13 C17 1.513(6) . ?
C14 H14 0.9800 . ?
C14 C15 1.542(7) . ?
C14 C16 1.516(7) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17 0.9800 . ?
C17 C18 1.531(6) . ?
C17 C19 1.517(7) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.499(5) . ?
C21 C22 1.398(5) . ?
C21 C26 1.398(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.373(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.365(7) . ?
C24 H24 0.9300 . ?
C24 C25 1.378(7) . ?
C25 H25 0.9300 . ?
C25 C26 1.379(6) . ?
C26 H26 0.9300 . ?
C27 C28 1.415(5) . ?
C27 C32 1.414(5) . ?
C28 C29 1.385(5) . ?
C28 C33 1.516(6) . ?
C29 H29 0.9300 . ?
C29 C30 1.375(6) . ?
C30 H30 0.9300 . ?
C30 C31 1.368(6) . ?
C31 H31 0.9300 . ?
C31 C32 1.387(5) . ?
C32 C36 1.522(6) . ?
C33 H33 0.9800 . ?
C33 C34 1.507(6) . ?
C33 C35 1.528(6) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36 0.9800 . ?
C36 C37 1.520(6) . ?
C36 C38 1.522(6) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 C40 1.493(4) . ?
C40 C41 1.387(6) . ?
C40 C45 1.387(5) . ?
C41 H41 0.9300 . ?
C41 C42 1.396(5) . ?
C42 H42 0.9300 . ?
C42 C43 1.362(8) . ?
C43 H43 0.9300 . ?
C43 C44 1.368(8) . ?
C44 H44 0.9300 . ?
C44 C45 1.389(6) . ?
C45 H45 0.9300 . ?
C46 C47 1.404(5) . ?
C46 C51 1.411(5) . ?
C47 C48 1.398(5) . ?
C47 C52 1.513(5) . ?
C48 H48 0.9300 . ?
C48 C49 1.374(6) . ?
C49 H49 0.9300 . ?
C49 C50 1.382(6) . ?
C50 H50 0.9300 . ?
C50 C51 1.392(5) . ?
C51 C55 1.505(5) . ?
C52 H52 0.9800 . ?
C52 C53 1.522(6) . ?
C52 C54 1.541(5) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 H55 0.9800 . ?
C55 C56 1.529(6) . ?
C55 C57 1.529(7) . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58A C59A 1.344(16) . ?
C58A C63A 1.390(15) . ?
C58A C64A 1.453(12) . ?
C59A H59A 0.9300 . ?
C59A C60A 1.387(15) . ?
C60A H60A 0.9300 . ?
C60A C61A 1.302(16) . ?
C61A H61A 0.9300 . ?
C61A C62A 1.367(18) . ?
C62A H62A 0.9300 . ?
C62A C63A 1.391(16) . ?
C63A H63A 0.9300 . ?
C64A H64D 0.9600 . ?
C64A H64E 0.9600 . ?
C64A H64F 0.9600 . ?
C58B C59B 1.3900 . ?
C58B C63B 1.3900 . ?
C58B C64B 1.484(14) . ?
C59B H59B 0.9300 . ?
C59B C60B 1.3900 . ?
C60B H60B 0.9300 . ?
C60B C61B 1.3900 . ?
C61B H61B 0.9300 . ?
C61B C62B 1.3900 . ?
C62B H62B 0.9300 . ?
C62B C63B 1.3900 . ?
C63B H63B 0.9300 . ?
C64B H64A 0.9600 . ?
C64B H64B 0.9600 . ?
C64B H64C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Yb1 Yb1 97.73(6) . 2_556 ?
O1 Yb1 O3 113.09(8) . . ?
O1 Yb1 O3 80.69(8) . 2_556 ?
O1 Yb1 N1 55.80(9) . . ?
O1 Yb1 N2 149.97(9) . . ?
O1 Yb1 N3 96.67(9) . . ?
O1 Yb1 C1 27.69(9) . . ?
O1 Yb1 C20 134.21(9) . . ?
O1 Yb1 C39 106.48(9) . . ?
O2 Yb1 Yb1 98.22(7) . 2_556 ?
O2 Yb1 O1 111.46(9) . . ?
O2 Yb1 O3 78.60(8) . 2_556 ?
O2 Yb1 O3 116.31(9) . . ?
O2 Yb1 N1 93.46(10) . . ?
O2 Yb1 N2 55.47(9) . . ?
O2 Yb1 N3 150.85(9) . . ?
O2 Yb1 C1 102.95(10) . . ?
O2 Yb1 C20 27.11(9) . . ?
O2 Yb1 C39 138.07(10) . . ?
O3 Yb1 Yb1 33.68(5) . 2_556 ?
O3 Yb1 Yb1 32.91(5) 2_556 2_556 ?
O3 Yb1 O3 66.59(8) . 2_556 ?
O3 Yb1 N1 149.65(9) . . ?
O3 Yb1 N1 129.46(9) 2_556 . ?
O3 Yb1 N2 117.77(9) 2_556 . ?
O3 Yb1 N2 96.47(9) . . ?
O3 Yb1 N3 54.89(8) . . ?
O3 Yb1 N3 114.75(8) 2_556 . ?
O3 Yb1 C1 104.81(9) 2_556 . ?
O3 Yb1 C1 135.87(9) . . ?
O3 Yb1 C20 107.68(9) . . ?
O3 Yb1 C20 97.60(9) 2_556 . ?
O3 Yb1 C39 27.59(8) . . ?
O3 Yb1 C39 90.76(8) 2_556 . ?
N1 Yb1 Yb1 153.51(7) . 2_556 ?
N1 Yb1 N2 95.84(9) . . ?
N1 Yb1 C1 28.16(10) . . ?
N1 Yb1 C20 96.15(10) . . ?
N1 Yb1 C39 123.03(10) . . ?
N2 Yb1 Yb1 110.38(7) . 2_556 ?
N2 Yb1 C1 123.15(10) . . ?
N2 Yb1 C20 28.39(9) . . ?
N2 Yb1 C39 97.23(9) . . ?
N3 Yb1 Yb1 84.98(6) . 2_556 ?
N3 Yb1 N1 96.25(10) . . ?
N3 Yb1 N2 96.13(9) . . ?
N3 Yb1 C1 98.45(10) . . ?
N3 Yb1 C20 124.11(10) . . ?
N3 Yb1 C39 27.31(9) . . ?
C1 Yb1 Yb1 125.41(8) . 2_556 ?
C1 Yb1 C20 116.43(10) . . ?
C1 Yb1 C39 118.97(10) . . ?
C20 Yb1 Yb1 105.06(7) . 2_556 ?
C20 Yb1 C39 119.31(10) . . ?
C39 Yb1 Yb1 58.88(7) . 2_556 ?
C1 O1 Yb1 99.8(2) . . ?
C20 O2 Yb1 102.8(2) . . ?
Yb1 O3 Yb1 113.41(8) . 2_556 ?
C39 O3 Yb1 136.4(2) . 2_556 ?
C39 O3 Yb1 98.18(18) . . ?
C1 N1 Yb1 87.9(2) . . ?
C1 N1 C8 121.4(3) . . ?
C8 N1 Yb1 149.1(2) . . ?
C20 N2 Yb1 86.1(2) . . ?
C20 N2 C27 121.1(3) . . ?
C27 N2 Yb1 152.7(2) . . ?
C39 N3 Yb1 91.32(19) . . ?
C39 N3 C46 121.5(3) . . ?
C46 N3 Yb1 147.2(2) . . ?
O1 C1 Yb1 52.52(16) . . ?
O1 C1 N1 116.4(3) . . ?
O1 C1 C2 115.9(3) . . ?
N1 C1 Yb1 63.99(19) . . ?
N1 C1 C2 127.7(3) . . ?
C2 C1 Yb1 167.8(3) . . ?
C3 C2 C1 119.6(4) . . ?
C3 C2 C7 118.0(4) . . ?
C7 C2 C1 122.4(4) . . ?
C2 C3 H3 119.4 . . ?
C2 C3 C4 121.3(5) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 H4 119.6 . . ?
C5 C4 C3 120.8(5) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 H5 120.6 . . ?
C6 C5 C4 118.8(4) . . ?
C6 C5 H5 120.6 . . ?
C5 C6 H6 119.4 . . ?
C5 C6 C7 121.3(5) . . ?
C7 C6 H6 119.4 . . ?
C2 C7 C6 119.9(5) . . ?
C2 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C9 C8 N1 119.0(3) . . ?
C9 C8 C13 120.3(3) . . ?
C13 C8 N1 120.7(4) . . ?
C8 C9 C14 122.8(3) . . ?
C10 C9 C8 118.7(4) . . ?
C10 C9 C14 118.5(4) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 C9 121.1(4) . . ?
C11 C10 H10 119.5 . . ?
C10 C11 H11 120.1 . . ?
C12 C11 C10 119.8(4) . . ?
C12 C11 H11 120.1 . . ?
C11 C12 H12 119.1 . . ?
C11 C12 C13 121.8(4) . . ?
C13 C12 H12 119.1 . . ?
C8 C13 C17 123.1(4) . . ?
C12 C13 C8 118.3(4) . . ?
C12 C13 C17 118.5(4) . . ?
C9 C14 H14 107.6 . . ?
C9 C14 C15 114.0(4) . . ?
C15 C14 H14 107.6 . . ?
C16 C14 C9 110.3(4) . . ?
C16 C14 H14 107.6 . . ?
C16 C14 C15 109.6(4) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C17 H17 108.3 . . ?
C13 C17 C18 110.9(4) . . ?
C13 C17 C19 111.4(4) . . ?
C18 C17 H17 108.3 . . ?
C19 C17 H17 108.3 . . ?
C19 C17 C18 109.6(4) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O2 C20 Yb1 50.10(16) . . ?
O2 C20 N2 115.5(3) . . ?
O2 C20 C21 115.1(3) . . ?
N2 C20 Yb1 65.49(19) . . ?
N2 C20 C21 129.4(3) . . ?
C21 C20 Yb1 165.0(2) . . ?
C22 C21 C20 116.0(3) . . ?
C26 C21 C20 126.0(3) . . ?
C26 C21 C22 118.0(4) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 C21 120.9(4) . . ?
C23 C22 H22 119.6 . . ?
C22 C23 H23 119.7 . . ?
C24 C23 C22 120.5(4) . . ?
C24 C23 H23 119.7 . . ?
C23 C24 H24 120.1 . . ?
C23 C24 C25 119.7(4) . . ?
C25 C24 H24 120.1 . . ?
C24 C25 H25 119.6 . . ?
C24 C25 C26 120.7(4) . . ?
C26 C25 H25 119.6 . . ?
C21 C26 H26 120.0 . . ?
C25 C26 C21 120.0(4) . . ?
C25 C26 H26 120.0 . . ?
C28 C27 N2 119.3(3) . . ?
C32 C27 N2 120.7(3) . . ?
C32 C27 C28 120.1(3) . . ?
C27 C28 C33 121.3(3) . . ?
C29 C28 C27 118.2(4) . . ?
C29 C28 C33 120.4(4) . . ?
C28 C29 H29 119.1 . . ?
C30 C29 C28 121.8(4) . . ?
C30 C29 H29 119.1 . . ?
C29 C30 H30 120.2 . . ?
C31 C30 C29 119.6(4) . . ?
C31 C30 H30 120.2 . . ?
C30 C31 H31 119.0 . . ?
C30 C31 C32 122.0(4) . . ?
C32 C31 H31 119.0 . . ?
C27 C32 C36 123.0(3) . . ?
C31 C32 C27 118.2(4) . . ?
C31 C32 C36 118.8(4) . . ?
C28 C33 H33 107.5 . . ?
C28 C33 C35 112.7(4) . . ?
C34 C33 C28 111.4(4) . . ?
C34 C33 H33 107.5 . . ?
C34 C33 C35 109.9(4) . . ?
C35 C33 H33 107.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C32 C36 H36 108.2 . . ?
C32 C36 C38 110.9(4) . . ?
C37 C36 C32 112.4(4) . . ?
C37 C36 H36 108.2 . . ?
C37 C36 C38 108.7(4) . . ?
C38 C36 H36 108.2 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O3 C39 Yb1 54.24(14) . . ?
O3 C39 C40 116.9(3) . . ?
N3 C39 Yb1 61.38(17) . . ?
N3 C39 O3 115.6(3) . . ?
N3 C39 C40 127.4(3) . . ?
C40 C39 Yb1 171.1(2) . . ?
C41 C40 C39 116.6(3) . . ?
C41 C40 C45 119.6(4) . . ?
C45 C40 C39 123.8(4) . . ?
C40 C41 H41 120.2 . . ?
C40 C41 C42 119.6(4) . . ?
C42 C41 H41 120.2 . . ?
C41 C42 H42 119.9 . . ?
C43 C42 C41 120.2(5) . . ?
C43 C42 H42 119.9 . . ?
C42 C43 H43 119.7 . . ?
C42 C43 C44 120.6(4) . . ?
C44 C43 H43 119.7 . . ?
C43 C44 H44 119.9 . . ?
C43 C44 C45 120.2(5) . . ?
C45 C44 H44 119.9 . . ?
C40 C45 C44 119.7(5) . . ?
C40 C45 H45 120.1 . . ?
C44 C45 H45 120.1 . . ?
C47 C46 N3 121.2(3) . . ?
C47 C46 C51 121.8(3) . . ?
C51 C46 N3 117.0(3) . . ?
C46 C47 C52 124.4(3) . . ?
C48 C47 C46 117.1(4) . . ?
C48 C47 C52 118.5(3) . . ?
C47 C48 H48 118.9 . . ?
C49 C48 C47 122.1(4) . . ?
C49 C48 H48 118.9 . . ?
C48 C49 H49 120.1 . . ?
C48 C49 C50 119.8(4) . . ?
C50 C49 H49 120.1 . . ?
C49 C50 H50 119.4 . . ?
C49 C50 C51 121.1(4) . . ?
C51 C50 H50 119.4 . . ?
C46 C51 C55 121.4(3) . . ?
C50 C51 C46 118.0(4) . . ?
C50 C51 C55 120.5(4) . . ?
C47 C52 H52 107.9 . . ?
C47 C52 C53 111.8(3) . . ?
C47 C52 C54 110.8(3) . . ?
C53 C52 H52 107.9 . . ?
C53 C52 C54 110.4(4) . . ?
C54 C52 H52 107.9 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C51 C55 H55 107.4 . . ?
C51 C55 C56 113.8(4) . . ?
C51 C55 C57 111.7(4) . . ?
C56 C55 H55 107.4 . . ?
C57 C55 H55 107.4 . . ?
C57 C55 C56 108.7(4) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C59A C58A C63A 116.7(11) . . ?
C59A C58A C64A 119.5(12) . . ?
C63A C58A C64A 123.7(13) . . ?
C58A C59A H59A 118.8 . . ?
C58A C59A C60A 122.4(11) . . ?
C60A C59A H59A 118.8 . . ?
C59A C60A H60A 119.5 . . ?
C61A C60A C59A 120.9(14) . . ?
C61A C60A H60A 119.5 . . ?
C60A C61A H61A 120.2 . . ?
C60A C61A C62A 119.5(14) . . ?
C62A C61A H61A 120.2 . . ?
C61A C62A H62A 119.8 . . ?
C61A C62A C63A 120.4(12) . . ?
C63A C62A H62A 119.8 . . ?
C58A C63A C62A 120.0(13) . . ?
C58A C63A H63A 120.0 . . ?
C62A C63A H63A 120.0 . . ?
C59B C58B C63B 120.0 . . ?
C59B C58B C64B 117.0(12) . . ?
C63B C58B C64B 123.0(12) . . ?
C58B C59B H59B 120.0 . . ?
C60B C59B C58B 120.0 . . ?
C60B C59B H59B 120.0 . . ?
C59B C60B H60B 120.0 . . ?
C61B C60B C59B 120.0 . . ?
C61B C60B H60B 120.0 . . ?
C60B C61B H61B 120.0 . . ?
C62B C61B C60B 120.0 . . ?
C62B C61B H61B 120.0 . . ?
C61B C62B H62B 120.0 . . ?
C61B C62B C63B 120.0 . . ?
C63B C62B H62B 120.0 . . ?
C58B C63B H63B 120.0 . . ?
C62B C63B C58B 120.0 . . ?
C62B C63B H63B 120.0 . . ?
C58B C64B H64A 109.5 . . ?
C58B C64B H64B 109.5 . . ?
C58B C64B H64C 109.5 . . ?
H64A C64B H64B 109.5 . . ?
H64A C64B H64C 109.5 . . ?
H64B C64B H64C 109.5 . . ?

####################################################################### 
# 
# 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_g150320b
_database_code_depnum_ccdc_archive 'CCDC 1534723'
_audit_update_record             
;
2017-02-25 deposited with the CCDC.
2017-03-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C256 H296 N12 O12 Yb6'
_chemical_formula_weight         4771.29

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.9951(4)
_cell_length_b                   21.5347(7)
_cell_length_c                   23.3361(8)
_cell_angle_alpha                70.496(3)
_cell_angle_beta                 80.596(3)
_cell_angle_gamma                79.095(3)
_cell_volume                     6471.5(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    30929
_cell_measurement_theta_min      1.6
_cell_measurement_theta_max      30.8

_exptl_crystal_description       prism
_exptl_crystal_colour            'clear dark black'
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2432
_exptl_absorpt_coefficient_mu    2.200
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.6674
_exptl_absorpt_correction_T_max  0.6674
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            78070
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_av_sigmaI/netI    0.0469
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.79
_diffrn_reflns_theta_max         25.00
_reflns_number_total             22765
_reflns_number_gt                16598
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0442P)²+2.8952P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         22765
_refine_ls_number_parameters     1237
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0370
_refine_ls_wR_factor_ref         0.0997
_refine_ls_wR_factor_gt          0.0915
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb1 Yb 0.5000 0.5000 0.0000 0.02764(7) Uani 1 2 d S . .
Yb2 Yb 0.460888(13) 0.644868(9) 0.033060(9) 0.02869(6) Uani 1 1 d . . .
Yb3 Yb 1.0000 0.0000 0.5000 0.02831(7) Uani 1 2 d S . .
Yb4 Yb 0.937062(13) 0.147515(9) 0.528404(9) 0.03043(6) Uani 1 1 d . . .
O1 O 0.5763(2) 0.53910(15) 0.06020(14) 0.0386(8) Uani 1 1 d . . .
O2 O 0.3644(2) 0.55849(15) 0.04353(14) 0.0361(8) Uani 1 1 d . . .
O3 O 0.4994(2) 0.61357(14) -0.06091(13) 0.0344(7) Uani 1 1 d . . .
O4 O 0.8671(2) 0.04318(15) 0.55796(15) 0.0407(8) Uani 1 1 d . . .
O5 O 1.0737(2) 0.05762(15) 0.54638(14) 0.0383(8) Uani 1 1 d . . .
O6 O 0.9702(2) 0.11160(14) 0.43652(13) 0.0354(7) Uani 1 1 d . . .
N1 N 0.6231(3) 0.62990(18) 0.06607(17) 0.0335(9) Uani 1 1 d . . .
N2 N 0.3199(3) 0.61341(18) 0.11180(17) 0.0344(9) Uani 1 1 d . . .
N3 N 0.4562(3) 0.72145(18) -0.07106(17) 0.0345(9) Uani 1 1 d . . .
N4 N 0.7650(3) 0.13372(19) 0.56522(18) 0.0370(9) Uani 1 1 d . . .
N5 N 1.0493(3) 0.12020(19) 0.60761(17) 0.0365(9) Uani 1 1 d . . .
N6 N 0.9762(3) 0.21798(18) 0.42319(17) 0.0358(9) Uani 1 1 d . . .
C1 C 0.6368(3) 0.5657(2) 0.0786(2) 0.0348(11) Uani 1 1 d . . .
C2 C 0.7135(3) 0.5175(2) 0.1152(2) 0.0407(12) Uani 1 1 d . . .
C3 C 0.7638(4) 0.4658(3) 0.0952(3) 0.0593(16) Uani 1 1 d . . .
H3 H 0.7513 0.4612 0.0586 0.071 Uiso 1 1 calc R . .
C4 C 0.8341(5) 0.4203(3) 0.1302(4) 0.084(2) Uani 1 1 d . . .
H4 H 0.8695 0.3854 0.1165 0.101 Uiso 1 1 calc R . .
C5 C 0.8518(5) 0.4257(4) 0.1831(5) 0.096(3) Uani 1 1 d . . .
H5 H 0.8989 0.3943 0.2060 0.115 Uiso 1 1 calc R . .
C6 C 0.8015(5) 0.4765(4) 0.2036(3) 0.082(2) Uani 1 1 d . . .
H6 H 0.8133 0.4797 0.2410 0.099 Uiso 1 1 calc R . .
C7 C 0.7330(4) 0.5232(3) 0.1692(3) 0.0558(16) Uani 1 1 d . . .
H7 H 0.6998 0.5589 0.1827 0.067 Uiso 1 1 calc R . .
C8 C 0.6809(3) 0.6678(2) 0.0825(2) 0.0375(12) Uani 1 1 d . . .
C9 C 0.7780(3) 0.6739(2) 0.0571(2) 0.0434(13) Uani 1 1 d . . .
C10 C 0.8237(4) 0.7177(3) 0.0715(3) 0.0579(15) Uani 1 1 d . . .
H10 H 0.8892 0.7218 0.0556 0.069 Uiso 1 1 calc R . .
C11 C 0.7774(5) 0.7552(3) 0.1079(3) 0.0748(19) Uani 1 1 d . . .
H11 H 0.8101 0.7851 0.1162 0.090 Uiso 1 1 calc R . .
C12 C 0.6808(5) 0.7483(3) 0.1323(3) 0.0681(18) Uani 1 1 d . . .
H12 H 0.6485 0.7733 0.1578 0.082 Uiso 1 1 calc R . .
C13 C 0.6321(4) 0.7055(3) 0.1198(3) 0.0478(13) Uani 1 1 d . . .
C14 C 0.8344(4) 0.6357(3) 0.0148(3) 0.0523(14) Uani 1 1 d . . .
H14 H 0.7913 0.6066 0.0100 0.063 Uiso 1 1 calc R . .
C15 C 0.9256(4) 0.5920(3) 0.0411(3) 0.076(2) Uani 1 1 d . . .
H15A H 0.9732 0.6198 0.0402 0.114 Uiso 1 1 calc R . .
H15B H 0.9534 0.5627 0.0169 0.114 Uiso 1 1 calc R . .
H15C H 0.9085 0.5656 0.0830 0.114 Uiso 1 1 calc R . .
C16 C 0.8620(6) 0.6838(4) -0.0484(3) 0.091(2) Uani 1 1 d . . .
H16A H 0.8030 0.7094 -0.0659 0.137 Uiso 1 1 calc R . .
H16B H 0.8978 0.6587 -0.0748 0.137 Uiso 1 1 calc R . .
H16C H 0.9027 0.7137 -0.0445 0.137 Uiso 1 1 calc R . .
C17 C 0.5239(4) 0.7020(3) 0.1432(3) 0.0639(17) Uani 1 1 d . . .
H17 H 0.5119 0.6572 0.1458 0.077 Uiso 1 1 calc R . .
C18 C 0.4597(4) 0.7519(3) 0.0967(4) 0.088(2) Uani 1 1 d . . .
H18A H 0.3953 0.7385 0.1035 0.132 Uiso 1 1 calc R . .
H18B H 0.4891 0.7534 0.0558 0.132 Uiso 1 1 calc R . .
H18C H 0.4537 0.7957 0.1013 0.132 Uiso 1 1 calc R . .
C19 C 0.4945(6) 0.7087(4) 0.2068(4) 0.106(3) Uani 1 1 d . . .
H19A H 0.5386 0.6775 0.2348 0.158 Uiso 1 1 calc R . .
H19B H 0.4281 0.6993 0.2207 0.158 Uiso 1 1 calc R . .
H19C H 0.4982 0.7537 0.2055 0.158 Uiso 1 1 calc R . .
C20 C 0.3106(3) 0.5644(2) 0.0926(2) 0.0343(11) Uani 1 1 d . . .
C21 C 0.2443(3) 0.5129(2) 0.1226(2) 0.0387(12) Uani 1 1 d . . .
C22 C 0.2772(4) 0.4478(3) 0.1215(3) 0.0517(14) Uani 1 1 d . . .
H22 H 0.3399 0.4374 0.1025 0.062 Uiso 1 1 calc R . .
C23 C 0.2184(5) 0.3987(3) 0.1482(3) 0.0684(18) Uani 1 1 d . . .
H23 H 0.2419 0.3550 0.1476 0.082 Uiso 1 1 calc R . .
C24 C 0.1266(5) 0.4128(3) 0.1755(3) 0.0717(19) Uani 1 1 d . . .
H24 H 0.0873 0.3790 0.1940 0.086 Uiso 1 1 calc R . .
C25 C 0.0920(4) 0.4774(3) 0.1755(3) 0.0668(18) Uani 1 1 d . . .
H25 H 0.0279 0.4876 0.1929 0.080 Uiso 1 1 calc R . .
C26 C 0.1506(4) 0.5274(3) 0.1501(3) 0.0542(15) Uani 1 1 d . . .
H26 H 0.1270 0.5708 0.1516 0.065 Uiso 1 1 calc R . .
C27 C 0.2745(3) 0.6204(2) 0.1689(2) 0.0370(11) Uani 1 1 d . . .
C28 C 0.3005(4) 0.5742(3) 0.2247(2) 0.0444(13) Uani 1 1 d . . .
C29 C 0.2535(5) 0.5856(3) 0.2782(3) 0.0621(16) Uani 1 1 d . . .
H29 H 0.2698 0.5547 0.3159 0.075 Uiso 1 1 calc R . .
C30 C 0.1853(5) 0.6393(3) 0.2784(3) 0.0682(18) Uani 1 1 d . . .
H30 H 0.1541 0.6451 0.3155 0.082 Uiso 1 1 calc R . .
C31 C 0.1623(4) 0.6852(3) 0.2238(3) 0.0623(17) Uani 1 1 d . . .
H31 H 0.1155 0.7228 0.2240 0.075 Uiso 1 1 calc R . .
C32 C 0.2057(4) 0.6779(3) 0.1683(3) 0.0462(13) Uani 1 1 d . . .
C33 C 0.1765(4) 0.7294(3) 0.1096(3) 0.0536(15) Uani 1 1 d . . .
H33 H 0.2286 0.7241 0.0766 0.064 Uiso 1 1 calc R . .
C34 C 0.0817(5) 0.7197(4) 0.0926(3) 0.089(2) Uani 1 1 d . . .
H34A H 0.0898 0.6768 0.0860 0.134 Uiso 1 1 calc R . .
H34B H 0.0644 0.7548 0.0555 0.134 Uiso 1 1 calc R . .
H34C H 0.0301 0.7214 0.1256 0.134 Uiso 1 1 calc R . .
C35 C 0.1689(5) 0.8011(3) 0.1121(4) 0.090(2) Uani 1 1 d . . .
H35A H 0.1105 0.8106 0.1383 0.135 Uiso 1 1 calc R . .
H35B H 0.1651 0.8324 0.0712 0.135 Uiso 1 1 calc R . .
H35C H 0.2261 0.8051 0.1283 0.135 Uiso 1 1 calc R . .
C36 C 0.3781(4) 0.5140(3) 0.2292(3) 0.0502(14) Uani 1 1 d . . .
H36 H 0.4023 0.5128 0.1873 0.060 Uiso 1 1 calc R . .
C37 C 0.3375(5) 0.4491(3) 0.2649(3) 0.0705(18) Uani 1 1 d . . .
H37A H 0.3206 0.4468 0.3074 0.106 Uiso 1 1 calc R . .
H37B H 0.3867 0.4116 0.2620 0.106 Uiso 1 1 calc R . .
H37C H 0.2796 0.4477 0.2478 0.106 Uiso 1 1 calc R . .
C38 C 0.4649(4) 0.5197(3) 0.2590(3) 0.0719(19) Uani 1 1 d . . .
H38A H 0.4932 0.5593 0.2344 0.108 Uiso 1 1 calc R . .
H38B H 0.5140 0.4808 0.2617 0.108 Uiso 1 1 calc R . .
H38C H 0.4423 0.5227 0.2997 0.108 Uiso 1 1 calc R . .
C39 C 0.4759(3) 0.6743(2) -0.0956(2) 0.0336(11) Uani 1 1 d . . .
C40 C 0.4699(3) 0.6822(2) -0.1622(2) 0.0351(11) Uani 1 1 d . . .
C41 C 0.4267(4) 0.6359(3) -0.1742(2) 0.0464(13) Uani 1 1 d . . .
H41 H 0.4083 0.5988 -0.1420 0.056 Uiso 1 1 calc R . .
C42 C 0.4102(4) 0.6437(3) -0.2333(3) 0.0615(16) Uani 1 1 d . . .
H42 H 0.3766 0.6139 -0.2409 0.074 Uiso 1 1 calc R . .
C43 C 0.4438(5) 0.6963(3) -0.2813(3) 0.0655(17) Uani 1 1 d . . .
H43 H 0.4341 0.7016 -0.3217 0.079 Uiso 1 1 calc R . .
C44 C 0.4915(4) 0.7405(3) -0.2695(2) 0.0562(15) Uani 1 1 d . . .
H44 H 0.5162 0.7750 -0.3020 0.067 Uiso 1 1 calc R . .
C45 C 0.5031(4) 0.7344(2) -0.2102(2) 0.0440(13) Uani 1 1 d . . .
H45 H 0.5336 0.7656 -0.2023 0.053 Uiso 1 1 calc R . .
C46 C 0.4255(3) 0.7897(2) -0.1043(2) 0.0378(12) Uani 1 1 d . . .
C47 C 0.4868(4) 0.8368(2) -0.1102(2) 0.0469(13) Uani 1 1 d . . .
C48 C 0.4545(5) 0.9028(3) -0.1391(3) 0.0597(16) Uani 1 1 d . . .
H48 H 0.4949 0.9348 -0.1437 0.072 Uiso 1 1 calc R . .
C49 C 0.3649(5) 0.9233(3) -0.1612(3) 0.0664(18) Uani 1 1 d . . .
H49 H 0.3447 0.9686 -0.1811 0.080 Uiso 1 1 calc R . .
C50 C 0.3055(5) 0.8774(3) -0.1541(3) 0.0635(17) Uani 1 1 d . . .
H50 H 0.2443 0.8919 -0.1694 0.076 Uiso 1 1 calc R . .
C51 C 0.3318(4) 0.8102(3) -0.1253(2) 0.0469(13) Uani 1 1 d . . .
C52 C 0.5863(4) 0.8166(3) -0.0867(3) 0.0606(16) Uani 1 1 d . . .
H52 H 0.5925 0.7688 -0.0623 0.073 Uiso 1 1 calc R . .
C53 C 0.6019(6) 0.8557(4) -0.0467(4) 0.111(3) Uani 1 1 d . . .
H53A H 0.6065 0.9014 -0.0714 0.166 Uiso 1 1 calc R . .
H53B H 0.6621 0.8361 -0.0279 0.166 Uiso 1 1 calc R . .
H53C H 0.5473 0.8546 -0.0150 0.166 Uiso 1 1 calc R . .
C54 C 0.6669(5) 0.8254(6) -0.1412(4) 0.143(4) Uani 1 1 d . . .
H54A H 0.6652 0.7937 -0.1623 0.214 Uiso 1 1 calc R . .
H54B H 0.7303 0.8176 -0.1265 0.214 Uiso 1 1 calc R . .
H54C H 0.6557 0.8703 -0.1692 0.214 Uiso 1 1 calc R . .
C55 C 0.2605(4) 0.7622(3) -0.1165(3) 0.0599(16) Uani 1 1 d . . .
H55 H 0.2952 0.7166 -0.1000 0.072 Uiso 1 1 calc R . .
C56 C 0.1738(5) 0.7722(5) -0.0703(4) 0.125(3) Uani 1 1 d . . .
H56A H 0.1959 0.7597 -0.0302 0.188 Uiso 1 1 calc R . .
H56B H 0.1258 0.7446 -0.0692 0.188 Uiso 1 1 calc R . .
H56C H 0.1445 0.8186 -0.0821 0.188 Uiso 1 1 calc R . .
C57 C 0.2251(5) 0.7675(3) -0.1768(3) 0.092(2) Uani 1 1 d . . .
H57A H 0.1816 0.8091 -0.1907 0.138 Uiso 1 1 calc R . .
H57B H 0.1903 0.7305 -0.1707 0.138 Uiso 1 1 calc R . .
H57C H 0.2809 0.7664 -0.2074 0.138 Uiso 1 1 calc R . .
C58 C 0.7817(3) 0.0694(2) 0.5769(2) 0.0345(11) Uani 1 1 d . . .
C59 C 0.7129(3) 0.0219(2) 0.6128(2) 0.0393(12) Uani 1 1 d . . .
C60 C 0.7020(4) -0.0293(3) 0.5927(3) 0.0594(16) Uani 1 1 d . . .
H60 H 0.7363 -0.0335 0.5557 0.071 Uiso 1 1 calc R . .
C61 C 0.6398(5) -0.0750(3) 0.6275(4) 0.081(2) Uani 1 1 d . . .
H61 H 0.6300 -0.1089 0.6131 0.097 Uiso 1 1 calc R . .
C62 C 0.5926(5) -0.0703(4) 0.6833(4) 0.089(3) Uani 1 1 d . . .
H62 H 0.5525 -0.1021 0.7074 0.106 Uiso 1 1 calc R . .
C63 C 0.6039(4) -0.0205(4) 0.7030(3) 0.078(2) Uani 1 1 d . . .
H63 H 0.5713 -0.0173 0.7406 0.094 Uiso 1 1 calc R . .
C64 C 0.6635(4) 0.0262(3) 0.6680(3) 0.0567(16) Uani 1 1 d . . .
H64 H 0.6705 0.0611 0.6820 0.068 Uiso 1 1 calc R . .
C65 C 0.6723(3) 0.1700(2) 0.5792(2) 0.0405(12) Uani 1 1 d . . .
C66 C 0.6688(4) 0.2056(3) 0.6200(3) 0.0505(14) Uani 1 1 d . . .
C67 C 0.5835(4) 0.2481(3) 0.6297(3) 0.0722(19) Uani 1 1 d . . .
H67 H 0.5797 0.2721 0.6573 0.087 Uiso 1 1 calc R . .
C68 C 0.5049(4) 0.2544(4) 0.5982(4) 0.087(2) Uani 1 1 d . . .
H68 H 0.4481 0.2841 0.6034 0.104 Uiso 1 1 calc R . .
C69 C 0.5082(4) 0.2185(3) 0.5597(3) 0.0680(18) Uani 1 1 d . . .
H69 H 0.4525 0.2227 0.5403 0.082 Uiso 1 1 calc R . .
C70 C 0.5911(4) 0.1760(3) 0.5482(2) 0.0492(14) Uani 1 1 d . . .
C71 C 0.5907(4) 0.1392(3) 0.5033(3) 0.0597(16) Uani 1 1 d . . .
H71 H 0.6537 0.1093 0.5029 0.072 Uiso 1 1 calc R . .
C72 C 0.5825(6) 0.1874(4) 0.4387(3) 0.112(3) Uani 1 1 d . . .
H72A H 0.5250 0.2205 0.4388 0.168 Uiso 1 1 calc R . .
H72B H 0.5770 0.1630 0.4114 0.168 Uiso 1 1 calc R . .
H72C H 0.6404 0.2093 0.4247 0.168 Uiso 1 1 calc R . .
C73 C 0.5083(5) 0.0965(4) 0.5222(4) 0.102(3) Uani 1 1 d . . .
H73A H 0.5117 0.0680 0.5642 0.153 Uiso 1 1 calc R . .
H73B H 0.5152 0.0692 0.4956 0.153 Uiso 1 1 calc R . .
H73C H 0.4456 0.1251 0.5188 0.153 Uiso 1 1 calc R . .
C74 C 0.7577(4) 0.1991(3) 0.6526(3) 0.0594(16) Uani 1 1 d . . .
H74 H 0.7949 0.1541 0.6566 0.071 Uiso 1 1 calc R . .
C75 C 0.8245(4) 0.2492(3) 0.6142(4) 0.085(2) Uani 1 1 d . . .
H75A H 0.8410 0.2444 0.5737 0.127 Uiso 1 1 calc R . .
H75B H 0.8839 0.2413 0.6335 0.127 Uiso 1 1 calc R . .
H75C H 0.7913 0.2939 0.6108 0.127 Uiso 1 1 calc R . .
C76 C 0.7330(5) 0.2053(4) 0.7173(3) 0.084(2) Uani 1 1 d . . .
H76A H 0.6964 0.2489 0.7150 0.127 Uiso 1 1 calc R . .
H76B H 0.7931 0.1997 0.7353 0.127 Uiso 1 1 calc R . .
H76C H 0.6939 0.1712 0.7424 0.127 Uiso 1 1 calc R . .
C77 C 1.0977(3) 0.0688(2) 0.5930(2) 0.0347(11) Uani 1 1 d . . .
C78 C 1.1789(3) 0.0215(3) 0.6242(2) 0.0401(12) Uani 1 1 d . . .
C79 C 1.2527(4) 0.0407(3) 0.6441(3) 0.0519(14) Uani 1 1 d . . .
H79 H 1.2524 0.0860 0.6384 0.062 Uiso 1 1 calc R . .
C80 C 1.3274(4) -0.0061(4) 0.6723(3) 0.0719(19) Uani 1 1 d . . .
H80 H 1.3790 0.0079 0.6837 0.086 Uiso 1 1 calc R . .
C81 C 1.3262(5) -0.0730(4) 0.6837(3) 0.074(2) Uani 1 1 d . . .
H81 H 1.3752 -0.1047 0.7045 0.089 Uiso 1 1 calc R . .
C82 C 1.2535(5) -0.0930(3) 0.6644(3) 0.0663(17) Uani 1 1 d . . .
H82 H 1.2529 -0.1387 0.6719 0.080 Uiso 1 1 calc R . .
C83 C 1.1801(4) -0.0464(3) 0.6339(2) 0.0511(14) Uani 1 1 d . . .
H83 H 1.1315 -0.0605 0.6197 0.061 Uiso 1 1 calc R . .
C84 C 1.0630(3) 0.1391(2) 0.6586(2) 0.0353(11) Uani 1 1 d . . .
C85 C 1.0995(3) 0.1979(3) 0.6466(2) 0.0464(13) Uani 1 1 d . . .
C86 C 1.1021(4) 0.2224(3) 0.6944(3) 0.0604(16) Uani 1 1 d . . .
H86 H 1.1260 0.2628 0.6863 0.073 Uiso 1 1 calc R . .
C87 C 1.0699(4) 0.1880(4) 0.7530(3) 0.0692(18) Uani 1 1 d . . .
H87 H 1.0710 0.2051 0.7850 0.083 Uiso 1 1 calc R . .
C88 C 1.0365(4) 0.1294(3) 0.7652(3) 0.0592(16) Uani 1 1 d . . .
H88 H 1.0164 0.1058 0.8059 0.071 Uiso 1 1 calc R . .
C89 C 1.0311(3) 0.1030(3) 0.7190(2) 0.0438(13) Uani 1 1 d . . .
C90 C 0.9935(4) 0.0365(3) 0.7360(3) 0.0526(14) Uani 1 1 d . . .
H90 H 0.9921 0.0261 0.6979 0.063 Uiso 1 1 calc R . .
C91 C 0.8891(4) 0.0389(3) 0.7695(3) 0.077(2) Uani 1 1 d . . .
H91A H 0.8887 0.0505 0.8063 0.115 Uiso 1 1 calc R . .
H91B H 0.8680 -0.0043 0.7803 0.115 Uiso 1 1 calc R . .
H91C H 0.8449 0.0721 0.7429 0.115 Uiso 1 1 calc R . .
C92 C 1.0608(5) -0.0194(3) 0.7764(3) 0.0752(19) Uani 1 1 d . . .
H92A H 1.1279 -0.0184 0.7575 0.113 Uiso 1 1 calc R . .
H92B H 1.0415 -0.0619 0.7812 0.113 Uiso 1 1 calc R . .
H92C H 1.0559 -0.0132 0.8162 0.113 Uiso 1 1 calc R . .
C93 C 1.1382(4) 0.2368(3) 0.5817(3) 0.0539(14) Uani 1 1 d . . .
H93 H 1.1462 0.2067 0.5567 0.065 Uiso 1 1 calc R . .
C94 C 1.2382(4) 0.2559(4) 0.5789(3) 0.083(2) Uani 1 1 d . . .
H94A H 1.2336 0.2856 0.6030 0.125 Uiso 1 1 calc R . .
H94B H 1.2612 0.2781 0.5368 0.125 Uiso 1 1 calc R . .
H94C H 1.2839 0.2161 0.5952 0.125 Uiso 1 1 calc R . .
C95 C 1.0671(5) 0.2986(4) 0.5517(4) 0.101(3) Uani 1 1 d . . .
H95A H 1.0048 0.2855 0.5511 0.152 Uiso 1 1 calc R . .
H95B H 1.0941 0.3198 0.5101 0.152 Uiso 1 1 calc R . .
H95C H 1.0575 0.3297 0.5748 0.152 Uiso 1 1 calc R . .
C96 C 0.9862(3) 0.1696(2) 0.3998(2) 0.0336(11) Uani 1 1 d . . .
C97 C 1.0139(3) 0.1761(2) 0.3338(2) 0.0382(12) Uani 1 1 d . . .
C98 C 0.9785(4) 0.2306(3) 0.2868(2) 0.0457(13) Uani 1 1 d . . .
H98 H 0.9340 0.2654 0.2960 0.055 Uiso 1 1 calc R . .
C99 C 1.0089(4) 0.2340(3) 0.2261(3) 0.0600(16) Uani 1 1 d . . .
H99 H 0.9845 0.2710 0.1944 0.072 Uiso 1 1 calc R . .
C100 C 1.0743(4) 0.1835(3) 0.2124(3) 0.0622(16) Uani 1 1 d . . .
H100 H 1.0945 0.1859 0.1713 0.075 Uiso 1 1 calc R . .
C101 C 1.1107(4) 0.1288(3) 0.2592(3) 0.0621(16) Uani 1 1 d . . .
H101 H 1.1570 0.0949 0.2497 0.074 Uiso 1 1 calc R . .
C102 C 1.0792(4) 0.1240(3) 0.3193(2) 0.0497(14) Uani 1 1 d . . .
H102 H 1.1014 0.0859 0.3507 0.060 Uiso 1 1 calc R . .
C103 C 0.9956(4) 0.2843(2) 0.3902(2) 0.0396(12) Uani 1 1 d . . .
C104 C 0.9158(4) 0.3359(3) 0.3868(2) 0.0479(13) Uani 1 1 d . . .
C105 C 0.9344(5) 0.4009(3) 0.3599(3) 0.0649(17) Uani 1 1 d . . .
H105 H 0.8825 0.4362 0.3569 0.078 Uiso 1 1 calc R . .
C106 C 1.0276(6) 0.4143(3) 0.3376(3) 0.077(2) Uani 1 1 d . . .
H106 H 1.0390 0.4587 0.3199 0.092 Uiso 1 1 calc R . .
C107 C 1.1030(5) 0.3646(3) 0.3408(3) 0.0695(18) Uani 1 1 d . . .
H107 H 1.1662 0.3751 0.3248 0.083 Uiso 1 1 calc R . .
C108 C 1.0900(4) 0.2983(3) 0.3670(2) 0.0473(13) Uani 1 1 d . . .
C109 C 1.1795(4) 0.2449(3) 0.3698(3) 0.0554(15) Uani 1 1 d . . .
H109 H 1.1571 0.2008 0.3877 0.067 Uiso 1 1 calc R . .
C110 C 1.2512(5) 0.2497(4) 0.4103(3) 0.085(2) Uani 1 1 d . . .
H11A H 1.2757 0.2921 0.3928 0.127 Uiso 1 1 calc R . .
H11B H 1.3055 0.2138 0.4129 0.127 Uiso 1 1 calc R . .
H11C H 1.2181 0.2464 0.4509 0.127 Uiso 1 1 calc R . .
C111 C 1.2309(4) 0.2500(3) 0.3052(3) 0.0681(18) Uani 1 1 d . . .
H11D H 1.1846 0.2474 0.2798 0.102 Uiso 1 1 calc R . .
H11E H 1.2846 0.2137 0.3076 0.102 Uiso 1 1 calc R . .
H11F H 1.2561 0.2921 0.2876 0.102 Uiso 1 1 calc R . .
C112 C 0.8120(4) 0.3216(3) 0.4115(3) 0.0629(17) Uani 1 1 d . . .
H112 H 0.8159 0.2734 0.4340 0.075 Uiso 1 1 calc R . .
C113 C 0.7651(6) 0.3576(5) 0.4546(4) 0.131(3) Uani 1 1 d . . .
H11G H 0.7623 0.4051 0.4343 0.196 Uiso 1 1 calc R . .
H11H H 0.8026 0.3444 0.4893 0.196 Uiso 1 1 calc R . .
H11I H 0.6992 0.3470 0.4687 0.196 Uiso 1 1 calc R . .
C114 C 0.7478(5) 0.3368(4) 0.3623(4) 0.164(5) Uani 1 1 d . . .
H11J H 0.6800 0.3456 0.3785 0.246 Uiso 1 1 calc R . .
H11K H 0.7563 0.2990 0.3472 0.246 Uiso 1 1 calc R . .
H11L H 0.7652 0.3756 0.3291 0.246 Uiso 1 1 calc R . .
C128 C 0.8702(5) 0.9376(4) 0.9814(3) 0.162(4) Uiso 1 1 d R . .
C129 C 0.9160(5) 0.9358(4) 1.0320(3) 0.181(5) Uiso 1 1 d R . .
H129 H 0.9682 0.9046 1.0497 0.217 Uiso 1 1 calc R . .
C130 C 0.8672(9) 0.9899(6) 1.0494(6) 0.175(5) Uiso 1 1 d D . .
H130 H 0.8912 0.9934 1.0834 0.210 Uiso 1 1 calc R . .
C131 C 0.7975(10) 1.0360(7) 1.0305(7) 0.196(6) Uiso 1 1 d D . .
H131 H 0.7751 1.0690 1.0496 0.235 Uiso 1 1 calc R . .
C132 C 0.7583(12) 1.0358(8) 0.9835(7) 0.214(6) Uiso 1 1 d . . .
H132 H 0.7045 1.0677 0.9691 0.257 Uiso 1 1 calc R . .
C133 C 0.7967(7) 0.9881(5) 0.9551(5) 0.136(3) Uiso 1 1 d . . .
H133 H 0.7739 0.9896 0.9189 0.164 Uiso 1 1 calc R . .
C134 C 0.8957(8) 0.8915(6) 0.9530(6) 0.258(8) Uiso 1 1 d . . .
H13A H 0.9659 0.8780 0.9513 0.387 Uiso 1 1 calc R . .
H13B H 0.8767 0.9098 0.9118 0.387 Uiso 1 1 calc R . .
H13C H 0.8628 0.8532 0.9754 0.387 Uiso 1 1 calc R . .
C135 C 0.5063(7) 0.1016(4) 0.7896(4) 0.119(3) Uiso 1 1 d R . .
H135 H 0.5438 0.1144 0.7514 0.142 Uiso 1 1 calc R . .
C136 C 0.5554(10) 0.0765(6) 0.8413(6) 0.176(5) Uiso 1 1 d . . .
H136 H 0.6242 0.0710 0.8360 0.212 Uiso 1 1 calc R . .
C137 C 0.5076(10) 0.0582(6) 0.9026(7) 0.177(5) Uiso 1 1 d . . .
H137 H 0.5379 0.0424 0.9389 0.213 Uiso 1 1 calc R . .
C138 C 0.4180(10) 0.0673(6) 0.8984(6) 0.170(5) Uiso 1 1 d . . .
H138 H 0.3819 0.0555 0.9372 0.205 Uiso 1 1 calc R . .
C139 C 0.3585(8) 0.0894(5) 0.8533(5) 0.128(3) Uiso 1 1 d . . .
H139 H 0.2899 0.0926 0.8601 0.154 Uiso 1 1 calc R . .
C140 C 0.4159(12) 0.1084(7) 0.7903(7) 0.197(6) Uiso 1 1 d . . .
C141 C 0.3578(9) 0.1331(6) 0.7444(5) 0.170(5) Uiso 1 1 d . . .
H14A H 0.2899 0.1315 0.7613 0.255 Uiso 1 1 calc R . .
H14B H 0.3749 0.1066 0.7167 0.255 Uiso 1 1 calc R . .
H14C H 0.3670 0.1789 0.7222 0.255 Uiso 1 1 calc R . .


_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 O1 2.333(3) . ?
Yb1 O1 2.333(3) 2_665 ?
Yb1 O2 2.354(3) 2_665 ?
Yb1 O2 2.354(3) . ?
Yb1 O3 2.383(3) . ?
Yb1 O3 2.383(3) 2_665 ?
Yb1 Yb2 3.3838(2) . ?
Yb1 Yb2 3.3839(2) 2_665 ?
Yb2 O2 2.425(3) . ?
Yb2 N3 2.442(4) . ?
Yb2 N1 2.446(3) . ?
Yb2 O3 2.453(3) . ?
Yb2 O1 2.486(3) . ?
Yb2 N2 2.494(4) . ?
Yb2 C39 2.834(5) . ?
Yb2 C1 2.855(4) . ?
Yb2 C20 2.858(4) . ?
Yb3 O4 2.349(3) 2_756 ?
Yb3 O4 2.349(3) . ?
Yb3 O5 2.350(3) 2_756 ?
Yb3 O5 2.350(3) . ?
Yb3 O6 2.364(3) 2_756 ?
Yb3 O6 2.364(3) . ?
Yb3 Yb4 3.3857(2) . ?
Yb3 Yb4 3.3857(2) 2_756 ?
Yb4 O5 2.429(3) . ?
Yb4 N6 2.453(4) . ?
Yb4 N4 2.459(4) . ?
Yb4 O6 2.461(3) . ?
Yb4 O4 2.462(3) . ?
Yb4 N5 2.471(4) . ?
Yb4 C58 2.854(4) . ?
Yb4 C77 2.856(4) . ?
Yb4 C96 2.863(5) . ?
O1 C1 1.302(5) . ?
O2 C20 1.294(5) . ?
O3 C39 1.300(5) . ?
O4 C58 1.297(5) . ?
O5 C77 1.295(5) . ?
O6 C96 1.294(5) . ?
N1 C1 1.296(6) . ?
N1 C8 1.424(6) . ?
N2 C20 1.310(6) . ?
N2 C27 1.423(6) . ?
N3 C39 1.291(6) . ?
N3 C46 1.432(6) . ?
N4 C58 1.301(6) . ?
N4 C65 1.430(6) . ?
N5 C77 1.301(6) . ?
N5 C84 1.431(6) . ?
N6 C96 1.303(6) . ?
N6 C103 1.432(6) . ?
C1 C2 1.498(6) . ?
C2 C3 1.377(7) . ?
C2 C7 1.381(7) . ?
C3 C4 1.399(8) . ?
C3 H3 0.9400 . ?
C4 C5 1.342(11) . ?
C4 H4 0.9400 . ?
C5 C6 1.369(11) . ?
C5 H5 0.9400 . ?
C6 C7 1.387(8) . ?
C6 H6 0.9400 . ?
C7 H7 0.9400 . ?
C8 C13 1.397(7) . ?
C8 C9 1.402(7) . ?
C9 C10 1.385(7) . ?
C9 C14 1.522(7) . ?
C10 C11 1.370(8) . ?
C10 H10 0.9400 . ?
C11 C12 1.394(9) . ?
C11 H11 0.9400 . ?
C12 C13 1.372(7) . ?
C12 H12 0.9400 . ?
C13 C17 1.530(7) . ?
C14 C15 1.520(7) . ?
C14 C16 1.530(8) . ?
C14 H14 0.9900 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 H15C 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 H16C 0.9700 . ?
C17 C19 1.521(9) . ?
C17 C18 1.521(9) . ?
C17 H17 0.9900 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 H18C 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 H19C 0.9700 . ?
C20 C21 1.497(6) . ?
C21 C26 1.391(7) . ?
C21 C22 1.396(7) . ?
C22 C23 1.381(7) . ?
C22 H22 0.9400 . ?
C23 C24 1.364(8) . ?
C23 H23 0.9400 . ?
C24 C25 1.384(8) . ?
C24 H24 0.9400 . ?
C25 C26 1.389(7) . ?
C25 H25 0.9400 . ?
C26 H26 0.9400 . ?
C27 C28 1.403(7) . ?
C27 C32 1.415(7) . ?
C28 C29 1.389(7) . ?
C28 C36 1.511(7) . ?
C29 C30 1.355(8) . ?
C29 H29 0.9400 . ?
C30 C31 1.371(8) . ?
C30 H30 0.9400 . ?
C31 C32 1.382(8) . ?
C31 H31 0.9400 . ?
C32 C33 1.508(7) . ?
C33 C34 1.514(8) . ?
C33 C35 1.547(8) . ?
C33 H33 0.9900 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 H34C 0.9700 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 H35C 0.9700 . ?
C36 C37 1.529(7) . ?
C36 C38 1.537(8) . ?
C36 H36 0.9900 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 H37C 0.9700 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 H38C 0.9700 . ?
C39 C40 1.520(6) . ?
C40 C41 1.381(7) . ?
C40 C45 1.386(6) . ?
C41 C42 1.384(7) . ?
C41 H41 0.9400 . ?
C42 C43 1.393(8) . ?
C42 H42 0.9400 . ?
C43 C44 1.380(8) . ?
C43 H43 0.9400 . ?
C44 C45 1.378(7) . ?
C44 H44 0.9400 . ?
C45 H45 0.9400 . ?
C46 C47 1.408(7) . ?
C46 C51 1.414(6) . ?
C47 C48 1.378(7) . ?
C47 C52 1.514(7) . ?
C48 C49 1.372(8) . ?
C48 H48 0.9400 . ?
C49 C50 1.361(8) . ?
C49 H49 0.9400 . ?
C50 C51 1.381(7) . ?
C50 H50 0.9400 . ?
C51 C55 1.513(7) . ?
C52 C53 1.514(9) . ?
C52 C54 1.542(9) . ?
C52 H52 0.9900 . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 H53C 0.9700 . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54 H54C 0.9700 . ?
C55 C56 1.518(9) . ?
C55 C57 1.530(8) . ?
C55 H55 0.9900 . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C56 H56C 0.9700 . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C57 H57C 0.9700 . ?
C58 C59 1.488(6) . ?
C59 C60 1.374(7) . ?
C59 C64 1.382(7) . ?
C60 C61 1.394(8) . ?
C60 H60 0.9400 . ?
C61 C62 1.386(10) . ?
C61 H61 0.9400 . ?
C62 C63 1.343(10) . ?
C62 H62 0.9400 . ?
C63 C64 1.386(8) . ?
C63 H63 0.9400 . ?
C64 H64 0.9400 . ?
C65 C66 1.398(7) . ?
C65 C70 1.407(7) . ?
C66 C67 1.397(7) . ?
C66 C74 1.522(8) . ?
C67 C68 1.384(9) . ?
C67 H67 0.9400 . ?
C68 C69 1.357(9) . ?
C68 H68 0.9400 . ?
C69 C70 1.386(7) . ?
C69 H69 0.9400 . ?
C70 C71 1.511(8) . ?
C71 C72 1.526(8) . ?
C71 C73 1.529(9) . ?
C71 H71 0.9900 . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C72 H72C 0.9700 . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C73 H73C 0.9700 . ?
C74 C75 1.518(8) . ?
C74 C76 1.538(8) . ?
C74 H74 0.9900 . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C75 H75C 0.9700 . ?
C76 H76A 0.9700 . ?
C76 H76B 0.9700 . ?
C76 H76C 0.9700 . ?
C77 C78 1.483(6) . ?
C78 C79 1.378(7) . ?
C78 C83 1.400(7) . ?
C79 C80 1.387(7) . ?
C79 H79 0.9400 . ?
C80 C81 1.379(9) . ?
C80 H80 0.9400 . ?
C81 C82 1.367(9) . ?
C81 H81 0.9400 . ?
C82 C83 1.393(7) . ?
C82 H82 0.9400 . ?
C83 H83 0.9400 . ?
C84 C85 1.381(7) . ?
C84 C89 1.408(7) . ?
C85 C86 1.390(7) . ?
C85 C93 1.531(7) . ?
C86 C87 1.369(8) . ?
C86 H86 0.9400 . ?
C87 C88 1.353(8) . ?
C87 H87 0.9400 . ?
C88 C89 1.394(7) . ?
C88 H88 0.9400 . ?
C89 C90 1.524(7) . ?
C90 C92 1.526(7) . ?
C90 C91 1.541(8) . ?
C90 H90 0.9900 . ?
C91 H91A 0.9700 . ?
C91 H91B 0.9700 . ?
C91 H91C 0.9700 . ?
C92 H92A 0.9700 . ?
C92 H92B 0.9700 . ?
C92 H92C 0.9700 . ?
C93 C94 1.517(7) . ?
C93 C95 1.535(8) . ?
C93 H93 0.9900 . ?
C94 H94A 0.9700 . ?
C94 H94B 0.9700 . ?
C94 H94C 0.9700 . ?
C95 H95A 0.9700 . ?
C95 H95B 0.9700 . ?
C95 H95C 0.9700 . ?
C96 C97 1.493(7) . ?
C97 C98 1.387(6) . ?
C97 C102 1.404(7) . ?
C98 C99 1.393(7) . ?
C98 H98 0.9400 . ?
C99 C100 1.372(8) . ?
C99 H99 0.9400 . ?
C100 C101 1.392(8) . ?
C100 H100 0.9400 . ?
C101 C102 1.375(7) . ?
C101 H101 0.9400 . ?
C102 H102 0.9400 . ?
C103 C108 1.392(7) . ?
C103 C104 1.411(7) . ?
C104 C105 1.385(7) . ?
C104 C112 1.522(8) . ?
C105 C106 1.370(9) . ?
C105 H105 0.9400 . ?
C106 C107 1.345(9) . ?
C106 H106 0.9400 . ?
C107 C108 1.388(7) . ?
C107 H107 0.9400 . ?
C108 C109 1.525(7) . ?
C109 C110 1.525(8) . ?
C109 C111 1.537(8) . ?
C109 H109 0.9900 . ?
C110 H11A 0.9700 . ?
C110 H11B 0.9700 . ?
C110 H11C 0.9700 . ?
C111 H11D 0.9700 . ?
C111 H11E 0.9700 . ?
C111 H11F 0.9700 . ?
C112 C113 1.468(9) . ?
C112 C114 1.487(9) . ?
C112 H112 0.9900 . ?
C113 H11G 0.9700 . ?
C113 H11H 0.9700 . ?
C113 H11I 0.9700 . ?
C114 H11J 0.9700 . ?
C114 H11K 0.9700 . ?
C114 H11L 0.9700 . ?
C128 C134 1.333(10) . ?
C128 C133 1.398(11) . ?
C128 C129 1.4190 . ?
C129 C130 1.385(13) . ?
C129 H129 0.9400 . ?
C130 C131 1.270(12) . ?
C130 H130 0.9400 . ?
C131 C132 1.306(17) . ?
C131 H131 0.9400 . ?
C132 C133 1.383(15) . ?
C132 H132 0.9400 . ?
C133 H133 0.9400 . ?
C134 H13A 0.9700 . ?
C134 H13B 0.9700 . ?
C134 H13C 0.9700 . ?
C135 C140 1.245(15) . ?
C135 C136 1.385(13) . ?
C135 H135 0.9400 . ?
C136 C137 1.436(15) . ?
C136 H136 0.9400 . ?
C137 C138 1.246(15) . ?
C137 H137 0.9400 . ?
C138 C139 1.352(13) . ?
C138 H138 0.9400 . ?
C139 C140 1.521(16) . ?
C139 H139 0.9400 . ?
C140 C141 1.353(16) . ?
C141 H14A 0.9700 . ?
C141 H14B 0.9700 . ?
C141 H14C 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Yb1 O1 180.00(12) . 2_665 ?
O1 Yb1 O2 100.81(11) . 2_665 ?
O1 Yb1 O2 79.19(11) 2_665 2_665 ?
O1 Yb1 O2 79.19(11) . . ?
O1 Yb1 O2 100.81(11) 2_665 . ?
O2 Yb1 O2 180.0 2_665 . ?
O1 Yb1 O3 79.18(10) . . ?
O1 Yb1 O3 100.82(10) 2_665 . ?
O2 Yb1 O3 104.92(10) 2_665 . ?
O2 Yb1 O3 75.08(10) . . ?
O1 Yb1 O3 100.82(10) . 2_665 ?
O1 Yb1 O3 79.18(10) 2_665 2_665 ?
O2 Yb1 O3 75.08(10) 2_665 2_665 ?
O2 Yb1 O3 104.92(10) . 2_665 ?
O3 Yb1 O3 180.0 . 2_665 ?
O1 Yb1 Yb2 47.26(7) . . ?
O1 Yb1 Yb2 132.74(7) 2_665 . ?
O2 Yb1 Yb2 134.21(7) 2_665 . ?
O2 Yb1 Yb2 45.79(7) . . ?
O3 Yb1 Yb2 46.45(7) . . ?
O3 Yb1 Yb2 133.55(7) 2_665 . ?
O1 Yb1 Yb2 132.74(7) . 2_665 ?
O1 Yb1 Yb2 47.26(7) 2_665 2_665 ?
O2 Yb1 Yb2 45.79(7) 2_665 2_665 ?
O2 Yb1 Yb2 134.21(7) . 2_665 ?
O3 Yb1 Yb2 133.55(7) . 2_665 ?
O3 Yb1 Yb2 46.45(7) 2_665 2_665 ?
Yb2 Yb1 Yb2 180.0 . 2_665 ?
O2 Yb2 N3 107.62(11) . . ?
O2 Yb2 N1 127.11(11) . . ?
N3 Yb2 N1 110.23(12) . . ?
O2 Yb2 O3 72.54(10) . . ?
N3 Yb2 O3 54.17(11) . . ?
N1 Yb2 O3 102.07(11) . . ?
O2 Yb2 O1 74.92(10) . . ?
N3 Yb2 O1 123.18(12) . . ?
N1 Yb2 O1 53.71(11) . . ?
O3 Yb2 O1 74.98(10) . . ?
O2 Yb2 N2 53.93(11) . . ?
N3 Yb2 N2 127.81(12) . . ?
N1 Yb2 N2 118.99(12) . . ?
O3 Yb2 N2 124.93(11) . . ?
O1 Yb2 N2 100.20(11) . . ?
O2 Yb2 C39 88.70(12) . . ?
N3 Yb2 C39 27.04(12) . . ?
N1 Yb2 C39 110.09(12) . . ?
O3 Yb2 C39 27.26(11) . . ?
O1 Yb2 C39 100.26(12) . . ?
N2 Yb2 C39 129.81(12) . . ?
O2 Yb2 C1 100.49(12) . . ?
N3 Yb2 C1 122.91(13) . . ?
N1 Yb2 C1 26.91(12) . . ?
O3 Yb2 C1 91.01(12) . . ?
O1 Yb2 C1 27.11(12) . . ?
N2 Yb2 C1 109.01(12) . . ?
C39 Yb2 C1 109.97(13) . . ?
O2 Yb2 C20 26.78(12) . . ?
N3 Yb2 C20 122.38(12) . . ?
N1 Yb2 C20 125.97(12) . . ?
O3 Yb2 C20 98.95(12) . . ?
O1 Yb2 C20 85.72(11) . . ?
N2 Yb2 C20 27.25(13) . . ?
C39 Yb2 C20 111.14(13) . . ?
C1 Yb2 C20 104.82(13) . . ?
O2 Yb2 Yb1 44.07(7) . . ?
N3 Yb2 Yb1 98.35(9) . . ?
N1 Yb2 Yb1 94.55(9) . . ?
O3 Yb2 Yb1 44.75(6) . . ?
O1 Yb2 Yb1 43.59(7) . . ?
N2 Yb2 Yb1 94.19(9) . . ?
C39 Yb2 Yb1 71.35(10) . . ?
C1 Yb2 Yb1 69.83(10) . . ?
C20 Yb2 Yb1 67.95(10) . . ?
O4 Yb3 O4 180.0 2_756 . ?
O4 Yb3 O5 77.04(11) 2_756 2_756 ?
O4 Yb3 O5 102.96(11) . 2_756 ?
O4 Yb3 O5 102.96(11) 2_756 . ?
O4 Yb3 O5 77.04(11) . . ?
O5 Yb3 O5 179.999(2) 2_756 . ?
O4 Yb3 O6 78.88(11) 2_756 2_756 ?
O4 Yb3 O6 101.13(11) . 2_756 ?
O5 Yb3 O6 76.99(10) 2_756 2_756 ?
O5 Yb3 O6 103.01(10) . 2_756 ?
O4 Yb3 O6 101.12(11) 2_756 . ?
O4 Yb3 O6 78.87(11) . . ?
O5 Yb3 O6 103.01(10) 2_756 . ?
O5 Yb3 O6 76.99(10) . . ?
O6 Yb3 O6 179.999(1) 2_756 . ?
O4 Yb3 Yb4 133.36(8) 2_756 . ?
O4 Yb3 Yb4 46.64(8) . . ?
O5 Yb3 Yb4 134.15(7) 2_756 . ?
O5 Yb3 Yb4 45.85(7) . . ?
O6 Yb3 Yb4 133.38(7) 2_756 . ?
O6 Yb3 Yb4 46.62(7) . . ?
O4 Yb3 Yb4 46.64(8) 2_756 2_756 ?
O4 Yb3 Yb4 133.36(8) . 2_756 ?
O5 Yb3 Yb4 45.85(7) 2_756 2_756 ?
O5 Yb3 Yb4 134.15(7) . 2_756 ?
O6 Yb3 Yb4 46.62(7) 2_756 2_756 ?
O6 Yb3 Yb4 133.38(7) . 2_756 ?
Yb4 Yb3 Yb4 180.0 . 2_756 ?
O5 Yb4 N6 104.60(11) . . ?
O5 Yb4 N4 124.56(12) . . ?
N6 Yb4 N4 118.50(12) . . ?
O5 Yb4 O6 73.74(10) . . ?
N6 Yb4 O6 53.77(11) . . ?
N4 Yb4 O6 104.38(12) . . ?
O5 Yb4 O4 73.50(10) . . ?
N6 Yb4 O4 125.49(12) . . ?
N4 Yb4 O4 53.81(11) . . ?
O6 Yb4 O4 74.91(10) . . ?
O5 Yb4 N5 53.86(12) . . ?
N6 Yb4 N5 122.18(13) . . ?
N4 Yb4 N5 116.37(13) . . ?
O6 Yb4 N5 125.47(11) . . ?
O4 Yb4 N5 100.82(12) . . ?
O5 Yb4 C58 98.33(12) . . ?
N6 Yb4 C58 128.85(13) . . ?
N4 Yb4 C58 27.06(12) . . ?
O6 Yb4 C58 91.65(12) . . ?
O4 Yb4 C58 26.96(11) . . ?
N5 Yb4 C58 108.36(13) . . ?
O5 Yb4 C77 26.84(12) . . ?
N6 Yb4 C77 117.04(13) . . ?
N4 Yb4 C77 123.56(13) . . ?
O6 Yb4 C77 99.87(12) . . ?
O4 Yb4 C77 85.96(12) . . ?
N5 Yb4 C77 27.06(12) . . ?
C58 Yb4 C77 103.91(13) . . ?
O5 Yb4 C96 88.60(11) . . ?
N6 Yb4 C96 26.99(12) . . ?
N4 Yb4 C96 114.50(13) . . ?
O6 Yb4 C96 26.79(11) . . ?
O4 Yb4 C96 100.43(12) . . ?
N5 Yb4 C96 128.05(12) . . ?
C58 Yb4 C96 111.89(13) . . ?
C77 Yb4 C96 109.99(13) . . ?
O5 Yb4 Yb3 43.95(7) . . ?
N6 Yb4 Yb3 96.44(9) . . ?
N4 Yb4 Yb3 95.58(9) . . ?
O6 Yb4 Yb3 44.28(7) . . ?
O4 Yb4 Yb3 43.93(7) . . ?
N5 Yb4 Yb3 95.14(9) . . ?
C58 Yb4 Yb3 70.19(10) . . ?
C77 Yb4 Yb3 68.89(10) . . ?
C96 Yb4 Yb3 69.99(9) . . ?
C1 O1 Yb1 162.6(3) . . ?
C1 O1 Yb2 92.5(3) . . ?
Yb1 O1 Yb2 89.15(9) . . ?
C20 O2 Yb1 147.6(3) . . ?
C20 O2 Yb2 95.6(3) . . ?
Yb1 O2 Yb2 90.14(10) . . ?
C39 O3 Yb1 165.1(3) . . ?
C39 O3 Yb2 92.9(3) . . ?
Yb1 O3 Yb2 88.81(9) . . ?
C58 O4 Yb3 164.2(3) . . ?
C58 O4 Yb4 93.6(3) . . ?
Yb3 O4 Yb4 89.43(10) . . ?
C77 O5 Yb3 153.7(3) . . ?
C77 O5 Yb4 95.3(3) . . ?
Yb3 O5 Yb4 90.20(10) . . ?
C96 O6 Yb3 160.3(3) . . ?
C96 O6 Yb4 94.2(3) . . ?
Yb3 O6 Yb4 89.09(10) . . ?
C1 N1 C8 126.2(4) . . ?
C1 N1 Yb2 94.4(3) . . ?
C8 N1 Yb2 137.8(3) . . ?
C20 N2 C27 123.4(4) . . ?
C20 N2 Yb2 92.1(3) . . ?
C27 N2 Yb2 142.0(3) . . ?
C39 N3 C46 123.5(4) . . ?
C39 N3 Yb2 93.7(3) . . ?
C46 N3 Yb2 141.6(3) . . ?
C58 N4 C65 124.2(4) . . ?
C58 N4 Yb4 93.6(3) . . ?
C65 N4 Yb4 141.9(3) . . ?
C77 N5 C84 125.5(4) . . ?
C77 N5 Yb4 93.2(3) . . ?
C84 N5 Yb4 140.9(3) . . ?
C96 N6 C103 125.3(4) . . ?
C96 N6 Yb4 94.3(3) . . ?
C103 N6 Yb4 140.1(3) . . ?
N1 C1 O1 118.1(4) . . ?
N1 C1 C2 126.4(4) . . ?
O1 C1 C2 115.4(4) . . ?
N1 C1 Yb2 58.7(2) . . ?
O1 C1 Yb2 60.4(2) . . ?
C2 C1 Yb2 166.8(3) . . ?
C3 C2 C7 119.5(5) . . ?
C3 C2 C1 119.3(5) . . ?
C7 C2 C1 121.1(5) . . ?
C2 C3 C4 119.0(6) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C5 C4 C3 121.3(7) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C4 C5 C6 120.2(6) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C5 C6 C7 119.8(7) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
C2 C7 C6 120.2(6) . . ?
C2 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C13 C8 C9 121.0(4) . . ?
C13 C8 N1 116.1(4) . . ?
C9 C8 N1 122.5(4) . . ?
C10 C9 C8 117.4(5) . . ?
C10 C9 C14 119.0(5) . . ?
C8 C9 C14 123.6(4) . . ?
C11 C10 C9 122.7(5) . . ?
C11 C10 H10 118.6 . . ?
C9 C10 H10 118.6 . . ?
C10 C11 C12 118.6(5) . . ?
C10 C11 H11 120.7 . . ?
C12 C11 H11 120.7 . . ?
C13 C12 C11 121.1(6) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C12 C13 C8 119.1(5) . . ?
C12 C13 C17 120.5(5) . . ?
C8 C13 C17 120.2(5) . . ?
C15 C14 C9 111.6(5) . . ?
C15 C14 C16 110.1(5) . . ?
C9 C14 C16 110.5(5) . . ?
C15 C14 H14 108.2 . . ?
C9 C14 H14 108.2 . . ?
C16 C14 H14 108.2 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C19 C17 C18 111.8(6) . . ?
C19 C17 C13 114.7(6) . . ?
C18 C17 C13 110.2(5) . . ?
C19 C17 H17 106.6 . . ?
C18 C17 H17 106.6 . . ?
C13 C17 H17 106.6 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O2 C20 N2 118.0(4) . . ?
O2 C20 C21 115.7(4) . . ?
N2 C20 C21 126.3(4) . . ?
O2 C20 Yb2 57.6(2) . . ?
N2 C20 Yb2 60.7(2) . . ?
C21 C20 Yb2 170.5(3) . . ?
C26 C21 C22 118.6(5) . . ?
C26 C21 C20 122.8(5) . . ?
C22 C21 C20 118.5(4) . . ?
C23 C22 C21 120.7(5) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C24 C23 C22 120.7(6) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C23 C24 C25 119.3(6) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
C24 C25 C26 120.9(5) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 H25 119.5 . . ?
C25 C26 C21 119.7(5) . . ?
C25 C26 H26 120.2 . . ?
C21 C26 H26 120.2 . . ?
C28 C27 C32 120.2(5) . . ?
C28 C27 N2 121.7(4) . . ?
C32 C27 N2 118.0(4) . . ?
C29 C28 C27 117.8(5) . . ?
C29 C28 C36 118.7(5) . . ?
C27 C28 C36 123.5(5) . . ?
C30 C29 C28 122.7(6) . . ?
C30 C29 H29 118.7 . . ?
C28 C29 H29 118.7 . . ?
C29 C30 C31 119.1(6) . . ?
C29 C30 H30 120.4 . . ?
C31 C30 H30 120.4 . . ?
C30 C31 C32 122.0(6) . . ?
C30 C31 H31 119.0 . . ?
C32 C31 H31 119.0 . . ?
C31 C32 C27 118.1(5) . . ?
C31 C32 C33 119.8(5) . . ?
C27 C32 C33 122.0(5) . . ?
C32 C33 C34 112.2(5) . . ?
C32 C33 C35 111.8(5) . . ?
C34 C33 C35 109.9(5) . . ?
C32 C33 H33 107.5 . . ?
C34 C33 H33 107.5 . . ?
C35 C33 H33 107.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C28 C36 C37 111.9(5) . . ?
C28 C36 C38 110.4(5) . . ?
C37 C36 C38 110.1(5) . . ?
C28 C36 H36 108.1 . . ?
C37 C36 H36 108.1 . . ?
C38 C36 H36 108.1 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N3 C39 O3 118.7(4) . . ?
N3 C39 C40 125.9(4) . . ?
O3 C39 C40 115.4(4) . . ?
N3 C39 Yb2 59.3(2) . . ?
O3 C39 Yb2 59.8(2) . . ?
C40 C39 Yb2 169.8(3) . . ?
C41 C40 C45 119.6(5) . . ?
C41 C40 C39 117.6(4) . . ?
C45 C40 C39 122.8(4) . . ?
C40 C41 C42 120.7(5) . . ?
C40 C41 H41 119.7 . . ?
C42 C41 H41 119.7 . . ?
C41 C42 C43 119.3(5) . . ?
C41 C42 H42 120.4 . . ?
C43 C42 H42 120.4 . . ?
C44 C43 C42 119.9(5) . . ?
C44 C43 H43 120.1 . . ?
C42 C43 H43 120.1 . . ?
C45 C44 C43 120.4(5) . . ?
C45 C44 H44 119.8 . . ?
C43 C44 H44 119.8 . . ?
C44 C45 C40 120.0(5) . . ?
C44 C45 H45 120.0 . . ?
C40 C45 H45 120.0 . . ?
C47 C46 C51 120.6(4) . . ?
C47 C46 N3 118.3(4) . . ?
C51 C46 N3 120.8(4) . . ?
C48 C47 C46 118.1(5) . . ?
C48 C47 C52 120.0(5) . . ?
C46 C47 C52 121.9(4) . . ?
C49 C48 C47 121.8(5) . . ?
C49 C48 H48 119.1 . . ?
C47 C48 H48 119.1 . . ?
C50 C49 C48 119.5(5) . . ?
C50 C49 H49 120.3 . . ?
C48 C49 H49 120.3 . . ?
C49 C50 C51 122.4(5) . . ?
C49 C50 H50 118.8 . . ?
C51 C50 H50 118.8 . . ?
C50 C51 C46 117.5(5) . . ?
C50 C51 C55 119.7(5) . . ?
C46 C51 C55 122.8(4) . . ?
C53 C52 C47 113.3(6) . . ?
C53 C52 C54 109.2(6) . . ?
C47 C52 C54 109.4(5) . . ?
C53 C52 H52 108.3 . . ?
C47 C52 H52 108.3 . . ?
C54 C52 H52 108.3 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C51 C55 C56 111.3(6) . . ?
C51 C55 C57 112.1(5) . . ?
C56 C55 C57 110.3(6) . . ?
C51 C55 H55 107.7 . . ?
C56 C55 H55 107.7 . . ?
C57 C55 H55 107.7 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
O4 C58 N4 118.0(4) . . ?
O4 C58 C59 116.0(4) . . ?
N4 C58 C59 125.9(4) . . ?
O4 C58 Yb4 59.4(2) . . ?
N4 C58 Yb4 59.3(2) . . ?
C59 C58 Yb4 168.3(3) . . ?
C60 C59 C64 119.1(5) . . ?
C60 C59 C58 119.9(5) . . ?
C64 C59 C58 120.9(5) . . ?
C59 C60 C61 119.7(6) . . ?
C59 C60 H60 120.2 . . ?
C61 C60 H60 120.2 . . ?
C62 C61 C60 120.0(7) . . ?
C62 C61 H61 120.0 . . ?
C60 C61 H61 120.0 . . ?
C63 C62 C61 120.1(6) . . ?
C63 C62 H62 119.9 . . ?
C61 C62 H62 119.9 . . ?
C62 C63 C64 120.3(7) . . ?
C62 C63 H63 119.9 . . ?
C64 C63 H63 119.9 . . ?
C59 C64 C63 120.7(7) . . ?
C59 C64 H64 119.6 . . ?
C63 C64 H64 119.6 . . ?
C66 C65 C70 121.0(4) . . ?
C66 C65 N4 116.9(4) . . ?
C70 C65 N4 121.7(5) . . ?
C67 C66 C65 119.4(5) . . ?
C67 C66 C74 120.3(5) . . ?
C65 C66 C74 120.3(4) . . ?
C68 C67 C66 118.9(6) . . ?
C68 C67 H67 120.5 . . ?
C66 C67 H67 120.5 . . ?
C69 C68 C67 121.2(5) . . ?
C69 C68 H68 119.4 . . ?
C67 C68 H68 119.4 . . ?
C68 C69 C70 122.0(6) . . ?
C68 C69 H69 119.0 . . ?
C70 C69 H69 119.0 . . ?
C69 C70 C65 117.4(5) . . ?
C69 C70 C71 119.1(5) . . ?
C65 C70 C71 123.5(5) . . ?
C70 C71 C72 111.2(6) . . ?
C70 C71 C73 111.6(5) . . ?
C72 C71 C73 110.2(6) . . ?
C70 C71 H71 107.9 . . ?
C72 C71 H71 107.9 . . ?
C73 C71 H71 107.9 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C71 C73 H73A 109.5 . . ?
C71 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C71 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C75 C74 C66 110.5(5) . . ?
C75 C74 C76 109.8(5) . . ?
C66 C74 C76 114.4(5) . . ?
C75 C74 H74 107.3 . . ?
C66 C74 H74 107.3 . . ?
C76 C74 H74 107.3 . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C74 C76 H76A 109.5 . . ?
C74 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C74 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
O5 C77 N5 117.5(4) . . ?
O5 C77 C78 116.1(4) . . ?
N5 C77 C78 126.4(4) . . ?
O5 C77 Yb4 57.9(2) . . ?
N5 C77 Yb4 59.7(2) . . ?
C78 C77 Yb4 173.3(4) . . ?
C79 C78 C83 118.6(5) . . ?
C79 C78 C77 123.6(5) . . ?
C83 C78 C77 117.8(4) . . ?
C78 C79 C80 120.8(6) . . ?
C78 C79 H79 119.6 . . ?
C80 C79 H79 119.6 . . ?
C81 C80 C79 120.3(6) . . ?
C81 C80 H80 119.8 . . ?
C79 C80 H80 119.8 . . ?
C82 C81 C80 119.7(6) . . ?
C82 C81 H81 120.2 . . ?
C80 C81 H81 120.2 . . ?
C81 C82 C83 120.6(6) . . ?
C81 C82 H82 119.7 . . ?
C83 C82 H82 119.7 . . ?
C82 C83 C78 120.0(5) . . ?
C82 C83 H83 120.0 . . ?
C78 C83 H83 120.0 . . ?
C85 C84 C89 120.4(5) . . ?
C85 C84 N5 117.8(4) . . ?
C89 C84 N5 121.5(4) . . ?
C84 C85 C86 119.6(5) . . ?
C84 C85 C93 121.4(5) . . ?
C86 C85 C93 119.0(5) . . ?
C87 C86 C85 120.3(6) . . ?
C87 C86 H86 119.8 . . ?
C85 C86 H86 119.8 . . ?
C88 C87 C86 120.3(6) . . ?
C88 C87 H87 119.9 . . ?
C86 C87 H87 119.9 . . ?
C87 C88 C89 121.8(6) . . ?
C87 C88 H88 119.1 . . ?
C89 C88 H88 119.1 . . ?
C88 C89 C84 117.6(5) . . ?
C88 C89 C90 119.0(5) . . ?
C84 C89 C90 123.3(5) . . ?
C89 C90 C92 111.0(5) . . ?
C89 C90 C91 111.6(5) . . ?
C92 C90 C91 108.9(5) . . ?
C89 C90 H90 108.4 . . ?
C92 C90 H90 108.4 . . ?
C91 C90 H90 108.4 . . ?
C90 C91 H91A 109.5 . . ?
C90 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C90 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C90 C92 H92A 109.5 . . ?
C90 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C90 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C94 C93 C85 112.5(5) . . ?
C94 C93 C95 110.1(5) . . ?
C85 C93 C95 113.3(5) . . ?
C94 C93 H93 106.8 . . ?
C85 C93 H93 106.8 . . ?
C95 C93 H93 106.8 . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C93 C95 H95A 109.5 . . ?
C93 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C93 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
O6 C96 N6 117.7(4) . . ?
O6 C96 C97 117.2(4) . . ?
N6 C96 C97 125.1(4) . . ?
O6 C96 Yb4 59.0(2) . . ?
N6 C96 Yb4 58.7(2) . . ?
C97 C96 Yb4 176.0(3) . . ?
C98 C97 C102 119.2(5) . . ?
C98 C97 C96 123.2(5) . . ?
C102 C97 C96 117.6(4) . . ?
C97 C98 C99 120.3(5) . . ?
C97 C98 H98 119.9 . . ?
C99 C98 H98 119.9 . . ?
C100 C99 C98 120.1(5) . . ?
C100 C99 H99 119.9 . . ?
C98 C99 H99 119.9 . . ?
C99 C100 C101 120.0(5) . . ?
C99 C100 H100 120.0 . . ?
C101 C100 H100 120.0 . . ?
C102 C101 C100 120.3(6) . . ?
C102 C101 H101 119.8 . . ?
C100 C101 H101 119.8 . . ?
C101 C102 C97 120.0(5) . . ?
C101 C102 H102 120.0 . . ?
C97 C102 H102 120.0 . . ?
C108 C103 C104 120.9(5) . . ?
C108 C103 N6 121.9(4) . . ?
C104 C103 N6 116.9(4) . . ?
C105 C104 C103 118.0(5) . . ?
C105 C104 C112 120.3(5) . . ?
C103 C104 C112 121.7(5) . . ?
C106 C105 C104 120.7(6) . . ?
C106 C105 H105 119.7 . . ?
C104 C105 H105 119.7 . . ?
C107 C106 C105 120.8(6) . . ?
C107 C106 H106 119.6 . . ?
C105 C106 H106 119.6 . . ?
C106 C107 C108 121.7(6) . . ?
C106 C107 H107 119.1 . . ?
C108 C107 H107 119.1 . . ?
C107 C108 C103 117.8(5) . . ?
C107 C108 C109 118.6(5) . . ?
C103 C108 C109 123.6(5) . . ?
C108 C109 C110 111.4(5) . . ?
C108 C109 C111 110.6(5) . . ?
C110 C109 C111 110.1(5) . . ?
C108 C109 H109 108.2 . . ?
C110 C109 H109 108.2 . . ?
C111 C109 H109 108.2 . . ?
C109 C110 H11A 109.5 . . ?
C109 C110 H11B 109.5 . . ?
H11A C110 H11B 109.5 . . ?
C109 C110 H11C 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
C109 C111 H11D 109.5 . . ?
C109 C111 H11E 109.5 . . ?
H11D C111 H11E 109.5 . . ?
C109 C111 H11F 109.5 . . ?
H11D C111 H11F 109.5 . . ?
H11E C111 H11F 109.5 . . ?
C113 C112 C114 108.6(6) . . ?
C113 C112 C104 112.8(6) . . ?
C114 C112 C104 112.7(6) . . ?
C113 C112 H112 107.5 . . ?
C114 C112 H112 107.5 . . ?
C104 C112 H112 107.5 . . ?
C112 C113 H11G 109.5 . . ?
C112 C113 H11H 109.5 . . ?
H11G C113 H11H 109.5 . . ?
C112 C113 H11I 109.5 . . ?
H11G C113 H11I 109.5 . . ?
H11H C113 H11I 109.5 . . ?
C112 C114 H11J 109.5 . . ?
C112 C114 H11K 109.5 . . ?
H11J C114 H11K 109.5 . . ?
C112 C114 H11L 109.5 . . ?
H11J C114 H11L 109.5 . . ?
H11K C114 H11L 109.5 . . ?
C134 C128 C133 113.2(10) . . ?
C134 C128 C129 122.6(8) . . ?
C133 C128 C129 124.1(6) . . ?
C130 C129 C128 105.0(7) . . ?
C130 C129 H129 127.5 . . ?
C128 C129 H129 127.5 . . ?
C131 C130 C129 135.2(15) . . ?
C131 C130 H130 112.4 . . ?
C129 C130 H130 112.4 . . ?
C130 C131 C132 117.4(17) . . ?
C130 C131 H131 121.3 . . ?
C132 C131 H131 121.3 . . ?
C131 C132 C133 119.3(16) . . ?
C131 C132 H132 120.4 . . ?
C133 C132 H132 120.4 . . ?
C132 C133 C128 118.6(12) . . ?
C132 C133 H133 120.7 . . ?
C128 C133 H133 120.7 . . ?
C128 C134 H13A 109.5 . . ?
C128 C134 H13B 109.5 . . ?
H13A C134 H13B 109.5 . . ?
C128 C134 H13C 109.5 . . ?
H13A C134 H13C 109.5 . . ?
H13B C134 H13C 109.5 . . ?
C140 C135 C136 124.3(13) . . ?
C140 C135 H135 117.9 . . ?
C136 C135 H135 117.9 . . ?
C135 C136 C137 124.0(13) . . ?
C135 C136 H136 118.0 . . ?
C137 C136 H136 118.0 . . ?
C138 C137 C136 106.7(14) . . ?
C138 C137 H137 126.7 . . ?
C136 C137 H137 126.7 . . ?
C137 C138 C139 137.4(15) . . ?
C137 C138 H138 111.3 . . ?
C139 C138 H138 111.3 . . ?
C138 C139 C140 111.9(12) . . ?
C138 C139 H139 124.0 . . ?
C140 C139 H139 124.0 . . ?
C135 C140 C141 131.2(16) . . ?
C135 C140 C139 115.7(14) . . ?
C141 C140 C139 113.1(14) . . ?
C140 C141 H14A 109.5 . . ?
C140 C141 H14B 109.5 . . ?
H14A C141 H14B 109.5 . . ?
C140 C141 H14C 109.5 . . ?
H14A C141 H14C 109.5 . . ?
H14B C141 H14C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.391
_refine_diff_density_min         -1.113
_refine_diff_density_rms         0.093

# SQUEEZE RESULTS (APPEND TO CIF) 
# Note: Data are Listed for all Voids in the P1 Unit Cell 
# i.e. Centre of Gravity, Solvent Accessible Volume, 
# Recovered number of Electrons in the Void and 
# Details about the Squeezed Material 
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.091 0.500 0.500 861 149 ' '
2 0.119 0.500 0.035 10 1 ' '
3 0.153 0.619 0.997 12 1 ' '
4 0.270 0.116 0.509 11 1 ' '
5 0.333 0.833 0.000 7 1 ' '
6 0.349 0.007 0.534 7 1 ' '
7 0.653 0.991 0.467 7 1 ' '
8 0.667 0.167 0.000 7 1 ' '
9 0.731 0.882 0.492 11 1 ' '
10 0.847 0.383 0.003 12 1 ' '
11 0.882 0.502 0.965 10 1 ' '
_platon_squeeze_details          
; 
;

####################################################################### 
# 
# 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_g130109a
_database_code_depnum_ccdc_archive 'CCDC 1534724'
_audit_update_record             
;
2017-03-27 deposited with the CCDC.
2017-03-30 downloaded from the CCDC.
;
_audit_creation_date             2017-03-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C83 H102 N6 O4 Yb2, 3(C7 H8)'
_chemical_formula_sum            'C104 H126 N6 O4 Yb2'
_chemical_formula_weight         1870.18
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.2348(4)
_cell_length_b                   16.1058(5)
_cell_length_c                   23.8596(9)
_cell_angle_alpha                103.924(3)
_cell_angle_beta                 96.231(3)
_cell_angle_gamma                108.738(3)
_cell_volume                     4924.1(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12226
_cell_measurement_temperature    293.01(10)
_cell_measurement_theta_max      26.1620
_cell_measurement_theta_min      3.0820
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.938
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87851
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1928
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0782
_diffrn_reflns_av_unetI/netI     0.1074
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            62644
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.793
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.3818
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   10.00   52.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -       11.0616  -99.0000 -120.0000 42

#__ type_ start__ end____ width___ exp.time_
  2 omega   41.00   67.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -       11.0616  178.0000    0.0000 26

#__ type_ start__ end____ width___ exp.time_
  3 omega  -25.00   28.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -      -12.4679  -99.0000  -60.0000 53

#__ type_ start__ end____ width___ exp.time_
  4 omega  -83.00  -37.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -      -12.4679  -57.0000   30.0000 46

#__ type_ start__ end____ width___ exp.time_
  5 omega  -36.00  -10.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -      -12.4679  -57.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
  6 omega  -97.00  -70.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -      -12.4679  178.0000   30.0000 27

#__ type_ start__ end____ width___ exp.time_
  7 omega  -74.00  -31.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -      -12.4679  -37.0000  -90.0000 43

#__ type_ start__ end____ width___ exp.time_
  8 omega  -83.00  -56.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -      -12.4679  147.0000  153.3613 27

#__ type_ start__ end____ width___ exp.time_
  9 omega  -56.00   52.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -      -12.4679   19.0000 -180.0000 108

#__ type_ start__ end____ width___ exp.time_
 10 omega  -20.00   55.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -      -12.4679   57.0000 -180.0000 75

#__ type_ start__ end____ width___ exp.time_
 11 omega  -17.00   29.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -      -12.4679  -99.0000    0.0000 46
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13505
_reflns_number_total             20109
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SUPERFLIP, J. Appl. Cryst. (2007) 40, 786-790'
_refine_diff_density_max         1.320
_refine_diff_density_min         -1.181
_refine_diff_density_rms         0.142
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     940
_refine_ls_number_reflns         20109
_refine_ls_number_restraints     33
_refine_ls_R_factor_all          0.1094
_refine_ls_R_factor_gt           0.0643
_refine_ls_restrained_S_all      1.098
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0408P)²+20.1517P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1337
_refine_ls_wR_factor_ref         0.1486
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C91A-C97A = C91B-C97B
 1.5 with sigma of 0.02
 C84A-C90A = C84B-C90B
 1.5 with sigma of 0.02
 C98-C104 = C105-C111
 1.5 with sigma of 0.02
 C97A-C92A = C97A-C96A = C97B-C92B = C97B-C96B
 2.5 with sigma of 0.04
 C89A-C90A = C85A-C90A = C89B-C90B = C85B-C90B
 2.45 with sigma of 0.04
 C103-C104 = C99-C104 = C110-C111 = C106-C111
 2.5 with sigma of 0.04
3. Rigid bond restraints
 C71, C72, C73
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
4. Uiso/Uaniso restraints and constraints
C71 \\sim C72 \\sim C73: within 1.7A with sigma of 0.005 and sigma for terminal
atoms of 0.01
Uiso(C91A) = Uiso(C92A) = Uiso(C93A) = Uiso(C94A) = Uiso(C95A) = Uiso(C96A) =
Uiso(C97A) = Uiso(C91B) = Uiso(C92B) = Uiso(C93B) = Uiso(C94B) = Uiso(C95B) =
Uiso(C96B) = Uiso(C97B)
Uiso(C84A) = Uiso(C85A) = Uiso(C86A) = Uiso(C87A) = Uiso(C88A) = Uiso(C89A) =
Uiso(C90A) = Uiso(C84B) = Uiso(C85B) = Uiso(C86B) = Uiso(C87B) = Uiso(C88B) =
Uiso(C89B) = Uiso(C90B)
Uiso(C98) = Uiso(C99) = Uiso(C100) = Uiso(C101) = Uiso(C102) = Uiso(C103) =
Uiso(C104)
Uiso(C105) = Uiso(C106) = Uiso(C107) = Uiso(C108) = Uiso(C109) = Uiso(C110) =
Uiso(C111)
5. Others
 Fixed Sof: C84A(0.5) C85A(0.5) H85A(0.5) C86A(0.5) H86A(0.5) C87A(0.5)
 H87A(0.5) C88A(0.5) H88A(0.5) C89A(0.5) H89A(0.5) C90A(0.5) H90A(0.5)
 H90B(0.5) H90C(0.5) C84B(0.5) C85B(0.5) H85B(0.5) C86B(0.5) H86B(0.5)
 C87B(0.5) H87B(0.5) C88B(0.5) H88B(0.5) C89B(0.5) H89B(0.5) C90B(0.5)
 H90D(0.5) H90E(0.5) H90F(0.5) C91A(0.5) C92A(0.5) H92A(0.5) C93A(0.5)
 H93A(0.5) C94A(0.5) H94A(0.5) C95A(0.5) H95A(0.5) C96A(0.5) H96A(0.5)
 C97A(0.5) H97A(0.5) H97B(0.5) H97C(0.5) C91B(0.5) C92B(0.5) H92B(0.5)
 C93B(0.5) H93B(0.5) C94B(0.5) H94B(0.5) C95B(0.5) H95B(0.5) C96B(0.5)
 H96B(0.5) C97B(0.5) H97D(0.5) H97E(0.5) H97F(0.5) C98(0.5) C99(0.5) H99(0.5)
 C100(0.5) H100(0.5) C101(0.5) H101(0.5) C102(0.5) H102(0.5) C103(0.5)
 H103(0.5) C104(0.5) H10A(0.5) H10B(0.5) H10C(0.5) C105(0.5) C106(0.5)
 H106(0.5) C107(0.5) H107(0.5) C108(0.5) H108(0.5) C109(0.5) H109(0.5)
 C110(0.5) H110(0.5) C111(0.5) H11A(0.5) H11B(0.5) H11C(0.5)
6.a Ternary CH refined with riding coordinates:
 C14(H14), C17(H17), C33(H33), C36(H36), C52(H52), C55(H55), C71(H71),
 C74(H74), C78(H78), C81(H81)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12),
 C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C29(H29), C30(H30), C31(H31),
  C41(H41), C42(H42), C43(H43), C44(H44), C45(H45), C48(H48), C49(H49),
 C50(H50), C60(H60), C61(H61), C62(H62), C63(H63), C64(H64), C67(H67), C68(H68),
  C69(H69), C85A(H85A), C86A(H86A), C87A(H87A), C88A(H88A), C89A(H89A),
 C85B(H85B), C86B(H86B), C87B(H87B), C88B(H88B), C89B(H89B), C92A(H92A),
 C93A(H93A), C94A(H94A), C95A(H95A), C96A(H96A), C92B(H92B), C93B(H93B),
 C94B(H94B), C95B(H95B), C96B(H96B), C99(H99), C100(H100), C101(H101),
 C102(H102), C103(H103), C106(H106), C107(H107), C108(H108), C109(H109),
 C110(H110)
6.c Fitted hexagon refined as free rotating group:
 C84A(C85A,C86A,C87A,C88A,C89A), C84B(C85B,C86B,C87B,C88B,C89B), C91A(C92A,
 C93A,C94A,C95A,C96A), C91B(C92B,C93B,C94B,C95B,C96B), C98(C99,C100,C101,C102,
 C103), C105(C106,C107,C108,C109,C110)
6.d Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C18(H18A,H18B,H18C), C19(H19A,H19B,
 H19C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C37(H37A,H37B,H37C), C38(H38A,
 H38B,H38C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C56(H56A,H56B,H56C),
 C57(H57A,H57B,H57C), C72(H72A,H72B,H72C), C73(H73A,H73B,H73C), C75(H75A,H75B,
 H75C), C76(H76A,H76B,H76C), C79(H79A,H79B,H79C), C80(H80A,H80B,H80C), C82(H82A,
 H82B,H82C), C83(H83A,H83B,H83C), C90A(H90A,H90B,H90C), C90B(H90D,H90E,H90F),
 C97A(H97A,H97B,H97C), C97B(H97D,H97E,H97F), C104(H10A,H10B,H10C), C111(H11A,
 H11B,H11C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.46401(2) 0.29441(2) 0.22072(2) 0.02496(10) Uani 1 1 d . . . . .
Yb2 Yb 0.53757(2) 0.51757(2) 0.26769(2) 0.02600(10) Uani 1 1 d . . . . .
O1 O 0.5805(4) 0.4210(3) 0.1990(3) 0.0312(13) Uani 1 1 d . . . . .
O2 O 0.3859(4) 0.3936(3) 0.2125(2) 0.0290(12) Uani 1 1 d . . . . .
O3 O 0.3832(4) 0.2232(3) 0.1247(2) 0.0327(13) Uani 1 1 d . . . . .
O4 O 0.5407(4) 0.5934(4) 0.1989(3) 0.0340(13) Uani 1 1 d . . . . .
N1 N 0.6180(5) 0.2974(4) 0.1906(3) 0.0332(16) Uani 1 1 d . . . . .
N2 N 0.3675(5) 0.5155(4) 0.2688(3) 0.0279(15) Uani 1 1 d . . . . .
N3 N 0.3512(5) 0.1389(4) 0.1855(3) 0.0329(17) Uani 1 1 d . . . . .
N4 N 0.6462(5) 0.6722(4) 0.2840(3) 0.0349(17) Uani 1 1 d . . . . .
N5 N 0.5798(5) 0.4879(5) 0.3514(3) 0.0331(16) Uani 1 1 d . . . . .
N6 N 0.4994(5) 0.3178(4) 0.3174(3) 0.0304(15) Uani 1 1 d . . . . .
C1 C 0.6430(6) 0.3789(5) 0.1836(4) 0.0289(18) Uani 1 1 d . . . . .
C2 C 0.7286(6) 0.4304(5) 0.1601(4) 0.033(2) Uani 1 1 d . . . . .
C3 C 0.7204(6) 0.5006(6) 0.1383(4) 0.040(2) Uani 1 1 d . . . . .
H3 H 0.6612 0.5136 0.1378 0.048 Uiso 1 1 calc R . . . .
C4 C 0.7982(8) 0.5514(7) 0.1173(5) 0.061(3) Uani 1 1 d . . . . .
H4 H 0.7908 0.5979 0.1024 0.073 Uiso 1 1 calc R . . . .
C5 C 0.8865(7) 0.5344(7) 0.1179(5) 0.060(3) Uani 1 1 d . . . . .
H5 H 0.9391 0.5696 0.1040 0.072 Uiso 1 1 calc R . . . .
C6 C 0.8968(7) 0.4655(7) 0.1391(5) 0.056(3) Uani 1 1 d . . . . .
H6 H 0.9566 0.4537 0.1396 0.067 Uiso 1 1 calc R . . . .
C7 C 0.8183(6) 0.4134(6) 0.1597(4) 0.044(2) Uani 1 1 d . . . . .
H7 H 0.8256 0.3662 0.1736 0.053 Uiso 1 1 calc R . . . .
C8 C 0.6698(6) 0.2353(5) 0.1702(4) 0.036(2) Uani 1 1 d . . . . .
C9 C 0.7285(7) 0.2168(6) 0.2140(5) 0.047(3) Uani 1 1 d . . . . .
C10 C 0.7754(8) 0.1538(8) 0.1948(7) 0.071(4) Uani 1 1 d . . . . .
H10 H 0.8136 0.1390 0.2223 0.086 Uiso 1 1 calc R . . . .
C11 C 0.7654(9) 0.1139(8) 0.1359(8) 0.082(5) Uani 1 1 d . . . . .
H11 H 0.7998 0.0745 0.1242 0.098 Uiso 1 1 calc R . . . .
C12 C 0.7064(8) 0.1301(6) 0.0934(6) 0.060(3) Uani 1 1 d . . . . .
H12 H 0.6983 0.0993 0.0538 0.072 Uiso 1 1 calc R . . . .
C13 C 0.6577(7) 0.1937(6) 0.1099(5) 0.046(3) Uani 1 1 d . . . . .
C14 C 0.7390(8) 0.2599(9) 0.2776(6) 0.070(4) Uani 1 1 d . . . . .
H14 H 0.6752 0.2688 0.2829 0.084 Uiso 1 1 calc R . . . .
C15 C 0.7588(10) 0.2048(10) 0.3189(6) 0.096(5) Uani 1 1 d . . . . .
H15A H 0.7086 0.1440 0.3056 0.144 Uiso 1 1 calc GR . . . .
H15B H 0.7553 0.2345 0.3582 0.144 Uiso 1 1 calc GR . . . .
H15C H 0.8248 0.2014 0.3186 0.144 Uiso 1 1 calc GR . . . .
C16 C 0.8235(11) 0.3554(9) 0.2986(6) 0.086(4) Uani 1 1 d . . . . .
H16A H 0.8852 0.3505 0.2883 0.128 Uiso 1 1 calc GR . . . .
H16B H 0.8335 0.3795 0.3406 0.128 Uiso 1 1 calc GR . . . .
H16C H 0.8043 0.3958 0.2800 0.128 Uiso 1 1 calc GR . . . .
C17 C 0.5934(8) 0.2115(7) 0.0613(5) 0.050(2) Uani 1 1 d . . . . .
H17 H 0.5651 0.2564 0.0803 0.060 Uiso 1 1 calc R . . . .
C18 C 0.6580(9) 0.2518(8) 0.0199(5) 0.073(3) Uani 1 1 d . . . . .
H18A H 0.6891 0.2101 0.0022 0.110 Uiso 1 1 calc GR . . . .
H18B H 0.7096 0.3094 0.0421 0.110 Uiso 1 1 calc GR . . . .
H18C H 0.6157 0.2611 -0.0103 0.110 Uiso 1 1 calc GR . . . .
C19 C 0.5069(9) 0.1265(8) 0.0251(5) 0.071(3) Uani 1 1 d . . . . .
H19A H 0.5329 0.0829 0.0040 0.106 Uiso 1 1 calc GR . . . .
H19B H 0.4659 0.1419 -0.0025 0.106 Uiso 1 1 calc GR . . . .
H19C H 0.4664 0.1004 0.0506 0.106 Uiso 1 1 calc GR . . . .
C20 C 0.3250(6) 0.4363(5) 0.2305(4) 0.0275(18) Uani 1 1 d . . . . .
C21 C 0.2159(6) 0.3855(5) 0.2017(4) 0.034(2) Uani 1 1 d . . . . .
C22 C 0.1938(6) 0.3211(6) 0.1487(4) 0.040(2) Uani 1 1 d . . . . .
H22 H 0.2466 0.3107 0.1320 0.047 Uiso 1 1 calc R . . . .
C23 C 0.0944(7) 0.2701(7) 0.1186(5) 0.053(3) Uani 1 1 d . . . . .
H23 H 0.0808 0.2274 0.0819 0.064 Uiso 1 1 calc R . . . .
C24 C 0.0156(7) 0.2846(7) 0.1448(6) 0.059(3) Uani 1 1 d . . . . .
H24 H -0.0514 0.2517 0.1255 0.071 Uiso 1 1 calc R . . . .
C25 C 0.0378(7) 0.3480(7) 0.1995(5) 0.054(3) Uani 1 1 d . . . . .
H25 H -0.0147 0.3563 0.2174 0.065 Uiso 1 1 calc R . . . .
C26 C 0.1374(6) 0.3995(6) 0.2281(5) 0.045(2) Uani 1 1 d . . . . .
H26 H 0.1516 0.4429 0.2645 0.054 Uiso 1 1 calc R . . . .
C27 C 0.3169(6) 0.5788(5) 0.2883(4) 0.036(2) Uani 1 1 d . . . . .
C28 C 0.2841(6) 0.6215(6) 0.2485(5) 0.042(2) Uani 1 1 d . . . . .
C29 C 0.2380(8) 0.6824(7) 0.2715(6) 0.059(3) Uani 1 1 d . . . . .
H29 H 0.2149 0.7118 0.2470 0.071 Uiso 1 1 calc R . . . .
C30 C 0.2251(8) 0.7014(8) 0.3288(6) 0.071(4) Uani 1 1 d . . . . .
H30 H 0.1933 0.7424 0.3423 0.086 Uiso 1 1 calc R . . . .
C31 C 0.2591(8) 0.6600(7) 0.3659(5) 0.061(3) Uani 1 1 d . . . . .
H31 H 0.2510 0.6737 0.4048 0.074 Uiso 1 1 calc R . . . .
C32 C 0.3054(7) 0.5980(6) 0.3464(4) 0.046(2) Uani 1 1 d . . . . .
C33 C 0.2977(7) 0.6050(6) 0.1859(4) 0.041(2) Uani 1 1 d . . . . .
H33 H 0.3354 0.5634 0.1794 0.050 Uiso 1 1 calc R . . . .
C34 C 0.3617(8) 0.6954(7) 0.1745(5) 0.059(3) Uani 1 1 d . . . . .
H34A H 0.3245 0.7360 0.1778 0.088 Uiso 1 1 calc GR . . . .
H34B H 0.3760 0.6819 0.1357 0.088 Uiso 1 1 calc GR . . . .
H34C H 0.4241 0.7241 0.2031 0.088 Uiso 1 1 calc GR . . . .
C35 C 0.1972(7) 0.5596(7) 0.1403(5) 0.060(3) Uani 1 1 d . . . . .
H35A H 0.1586 0.5026 0.1463 0.089 Uiso 1 1 calc GR . . . .
H35B H 0.2111 0.5482 0.1013 0.089 Uiso 1 1 calc GR . . . .
H35C H 0.1592 0.5995 0.1449 0.089 Uiso 1 1 calc GR . . . .
C36 C 0.3387(8) 0.5502(7) 0.3883(4) 0.052(3) Uani 1 1 d . . . . .
H36 H 0.3989 0.5393 0.3770 0.063 Uiso 1 1 calc R . . . .
C37 C 0.3696(10) 0.6055(9) 0.4526(5) 0.088(4) Uani 1 1 d . . . . .
H37A H 0.4188 0.6648 0.4568 0.132 Uiso 1 1 calc GR . . . .
H37B H 0.3984 0.5743 0.4750 0.132 Uiso 1 1 calc GR . . . .
H37C H 0.3112 0.6125 0.4667 0.132 Uiso 1 1 calc GR . . . .
C38 C 0.2603(10) 0.4569(9) 0.3816(6) 0.087(4) Uani 1 1 d . . . . .
H38A H 0.1984 0.4638 0.3901 0.130 Uiso 1 1 calc GR . . . .
H38B H 0.2848 0.4292 0.4085 0.130 Uiso 1 1 calc GR . . . .
H38C H 0.2481 0.4185 0.3419 0.130 Uiso 1 1 calc GR . . . .
C39 C 0.3298(6) 0.1466(5) 0.1326(4) 0.0322(19) Uani 1 1 d . . . . .
C40 C 0.2513(6) 0.0807(6) 0.0806(4) 0.0346(19) Uani 1 1 d . . . . .
C41 C 0.2238(7) 0.1151(6) 0.0364(4) 0.047(2) Uani 1 1 d . . . . .
H41 H 0.2557 0.1767 0.0393 0.057 Uiso 1 1 calc R . . . .
C42 C 0.1491(8) 0.0584(7) -0.0121(5) 0.059(3) Uani 1 1 d . . . . .
H42 H 0.1289 0.0830 -0.0407 0.071 Uiso 1 1 calc R . . . .
C43 C 0.1035(7) -0.0346(7) -0.0192(5) 0.054(3) Uani 1 1 d . . . . .
H43 H 0.0544 -0.0725 -0.0525 0.065 Uiso 1 1 calc R . . . .
C44 C 0.1322(7) -0.0692(6) 0.0237(4) 0.052(3) Uani 1 1 d . . . . .
H44 H 0.1024 -0.1315 0.0194 0.062 Uiso 1 1 calc R . . . .
C45 C 0.2047(7) -0.0132(6) 0.0734(4) 0.044(2) Uani 1 1 d . . . . .
H45 H 0.2228 -0.0381 0.1024 0.053 Uiso 1 1 calc R . . . .
C46 C 0.3004(6) 0.0636(5) 0.2060(4) 0.0324(19) Uani 1 1 d . . . . .
C47 C 0.2041(6) 0.0518(5) 0.2199(4) 0.034(2) Uani 1 1 d . . . . .
C48 C 0.1636(7) -0.0187(6) 0.2449(4) 0.049(3) Uani 1 1 d . . . . .
H48 H 0.1005 -0.0274 0.2550 0.058 Uiso 1 1 calc R . . . .
C49 C 0.2128(7) -0.0750(6) 0.2552(5) 0.049(3) Uani 1 1 d . . . . .
H49 H 0.1837 -0.1210 0.2720 0.059 Uiso 1 1 calc R . . . .
C50 C 0.3054(7) -0.0631(6) 0.2406(4) 0.043(2) Uani 1 1 d . . . . .
H50 H 0.3381 -0.1024 0.2471 0.052 Uiso 1 1 calc R . . . .
C51 C 0.3520(6) 0.0051(5) 0.2165(4) 0.036(2) Uani 1 1 d . . . . .
C52 C 0.1464(6) 0.1147(6) 0.2108(4) 0.041(2) Uani 1 1 d . . . . .
H52 H 0.1772 0.1470 0.1837 0.049 Uiso 1 1 calc R . . . .
C53 C 0.1586(12) 0.1852(9) 0.2663(6) 0.103(5) Uani 1 1 d . . . . .
H53A H 0.1266 0.2266 0.2586 0.155 Uiso 1 1 calc GR . . . .
H53B H 0.2294 0.2186 0.2825 0.155 Uiso 1 1 calc GR . . . .
H53C H 0.1278 0.1563 0.2939 0.155 Uiso 1 1 calc GR . . . .
C54 C 0.0374(8) 0.0618(8) 0.1822(7) 0.096(5) Uani 1 1 d . . . . .
H54A H 0.0026 0.0346 0.2093 0.144 Uiso 1 1 calc GR . . . .
H54B H 0.0328 0.0144 0.1476 0.144 Uiso 1 1 calc GR . . . .
H54C H 0.0069 0.1023 0.1714 0.144 Uiso 1 1 calc GR . . . .
C55 C 0.4562(7) 0.0190(6) 0.2017(5) 0.045(2) Uani 1 1 d . . . . .
H55 H 0.4913 0.0849 0.2087 0.054 Uiso 1 1 calc R . . . .
C56 C 0.5209(8) -0.0135(8) 0.2390(6) 0.072(4) Uani 1 1 d . . . . .
H56A H 0.4932 -0.0792 0.2289 0.107 Uiso 1 1 calc GR . . . .
H56B H 0.5221 0.0122 0.2799 0.107 Uiso 1 1 calc GR . . . .
H56C H 0.5885 0.0057 0.2319 0.107 Uiso 1 1 calc GR . . . .
C57 C 0.4473(9) -0.0283(9) 0.1372(6) 0.078(4) Uani 1 1 d . . . . .
H57A H 0.4242 -0.0935 0.1306 0.118 Uiso 1 1 calc GR . . . .
H57B H 0.5124 -0.0079 0.1267 0.118 Uiso 1 1 calc GR . . . .
H57C H 0.3999 -0.0134 0.1134 0.118 Uiso 1 1 calc GR . . . .
C58 C 0.6123(6) 0.6685(6) 0.2293(4) 0.033(2) Uani 1 1 d . . . . .
C59 C 0.6492(6) 0.7403(6) 0.1979(5) 0.040(2) Uani 1 1 d . . . . .
C60 C 0.6186(8) 0.7113(7) 0.1380(5) 0.057(3) Uani 1 1 d . . . . .
H60 H 0.5809 0.6496 0.1195 0.069 Uiso 1 1 calc R . . . .
C61 C 0.6424(10) 0.7721(8) 0.1033(6) 0.076(4) Uani 1 1 d . . . . .
H61 H 0.6215 0.7513 0.0625 0.092 Uiso 1 1 calc R . . . .
C62 C 0.6970(10) 0.8623(9) 0.1317(6) 0.079(4) Uani 1 1 d . . . . .
H62 H 0.7134 0.9038 0.1100 0.094 Uiso 1 1 calc R . . . .
C63 C 0.7283(9) 0.8929(7) 0.1924(7) 0.076(4) Uani 1 1 d . . . . .
H63 H 0.7661 0.9546 0.2109 0.091 Uiso 1 1 calc R . . . .
C64 C 0.7038(8) 0.8324(6) 0.2260(5) 0.055(3) Uani 1 1 d . . . . .
H64 H 0.7238 0.8535 0.2669 0.065 Uiso 1 1 calc R . . . .
C65 C 0.7253(7) 0.7486(6) 0.3263(4) 0.046(2) Uani 1 1 d . . . . .
C66 C 0.8287(7) 0.7651(7) 0.3222(5) 0.050(2) Uani 1 1 d . . . . .
C67 C 0.9006(9) 0.8410(9) 0.3617(6) 0.084(4) Uani 1 1 d . . . . .
H67 H 0.9685 0.8532 0.3600 0.101 Uiso 1 1 calc R . . . .
C68 C 0.8749(10) 0.8994(9) 0.4037(7) 0.106(5) Uani 1 1 d . . . . .
H68 H 0.9253 0.9518 0.4292 0.128 Uiso 1 1 calc R . . . .
C69 C 0.7761(9) 0.8819(8) 0.4089(6) 0.082(4) Uani 1 1 d . . . . .
H69 H 0.7600 0.9210 0.4386 0.098 Uiso 1 1 calc R . . . .
C70 C 0.7000(8) 0.8060(6) 0.3699(5) 0.054(3) Uani 1 1 d . . . . .
C71 C 0.8564(8) 0.6996(8) 0.2758(6) 0.067(3) Uani 1 1 d . U . . .
H71 H 0.8010 0.6758 0.2413 0.080 Uiso 1 1 calc R . . . .
C72 C 0.9517(9) 0.7448(10) 0.2552(7) 0.101(4) Uani 1 1 d . U . . .
H72A H 1.0088 0.7684 0.2875 0.151 Uiso 1 1 calc GR . . . .
H72B H 0.9449 0.7942 0.2413 0.151 Uiso 1 1 calc GR . . . .
H72C H 0.9618 0.7006 0.2238 0.151 Uiso 1 1 calc GR . . . .
C73 C 0.8612(10) 0.6191(8) 0.2938(6) 0.081(3) Uani 1 1 d . U . . .
H73A H 0.9169 0.6385 0.3264 0.121 Uiso 1 1 calc GR . . . .
H73B H 0.8707 0.5762 0.2613 0.121 Uiso 1 1 calc GR . . . .
H73C H 0.7992 0.5903 0.3053 0.121 Uiso 1 1 calc GR . . . .
C74 C 0.5896(8) 0.7872(7) 0.3750(5) 0.059(3) Uani 1 1 d . . . . .
H74 H 0.5530 0.7208 0.3602 0.071 Uiso 1 1 calc R . . . .
C75 C 0.5411(9) 0.8312(9) 0.3381(6) 0.084(4) Uani 1 1 d . . . . .
H75A H 0.5783 0.8961 0.3502 0.126 Uiso 1 1 calc GR . . . .
H75B H 0.4726 0.8199 0.3431 0.126 Uiso 1 1 calc GR . . . .
H75C H 0.5415 0.8059 0.2974 0.126 Uiso 1 1 calc GR . . . .
C76 C 0.5757(11) 0.8200(8) 0.4383(6) 0.085(4) Uani 1 1 d . . . . .
H76A H 0.6020 0.8858 0.4516 0.127 Uiso 1 1 calc GR . . . .
H76B H 0.6114 0.7969 0.4635 0.127 Uiso 1 1 calc GR . . . .
H76C H 0.5049 0.7978 0.4394 0.127 Uiso 1 1 calc GR . . . .
C77 C 0.5321(6) 0.4031(6) 0.3150(4) 0.0331(19) Uani 1 1 d . . . . .
C78 C 0.6288(6) 0.5118(6) 0.4136(4) 0.041(2) Uani 1 1 d . . . . .
H78 H 0.5830 0.4746 0.4335 0.049 Uiso 1 1 calc R . . . .
C79 C 0.6493(9) 0.6129(7) 0.4428(5) 0.066(3) Uani 1 1 d . . . . .
H79A H 0.6930 0.6496 0.4230 0.099 Uiso 1 1 calc GR . . . .
H79B H 0.6813 0.6294 0.4834 0.099 Uiso 1 1 calc GR . . . .
H79C H 0.5864 0.6233 0.4403 0.099 Uiso 1 1 calc GR . . . .
C80 C 0.7281(7) 0.4926(8) 0.4180(5) 0.060(3) Uani 1 1 d . . . . .
H80A H 0.7132 0.4280 0.4027 0.090 Uiso 1 1 calc GR . . . .
H80B H 0.7623 0.5134 0.4586 0.090 Uiso 1 1 calc GR . . . .
H80C H 0.7708 0.5246 0.3956 0.090 Uiso 1 1 calc GR . . . .
C81 C 0.5010(7) 0.2887(6) 0.3724(4) 0.045(2) Uani 1 1 d . . . . .
H81 H 0.5660 0.3253 0.3996 0.053 Uiso 1 1 calc R . . . .
C82 C 0.4167(9) 0.3026(9) 0.4014(5) 0.074(4) Uani 1 1 d . . . . .
H82A H 0.4289 0.3670 0.4153 0.111 Uiso 1 1 calc GR . . . .
H82B H 0.4135 0.2774 0.4340 0.111 Uiso 1 1 calc GR . . . .
H82C H 0.3537 0.2723 0.3734 0.111 Uiso 1 1 calc GR . . . .
C83 C 0.4893(11) 0.1878(7) 0.3556(6) 0.083(4) Uani 1 1 d . . . . .
H83A H 0.4269 0.1520 0.3278 0.125 Uiso 1 1 calc GR . . . .
H83B H 0.4889 0.1674 0.3902 0.125 Uiso 1 1 calc GR . . . .
H83C H 0.5450 0.1804 0.3382 0.125 Uiso 1 1 calc GR . . . .
C84A C 0.7314(18) 0.106(2) 0.5081(11) 0.107(3) Uiso 0.5 1 d D . P A 1
C85A C 0.8097(14) 0.084(2) 0.5327(12) 0.107(3) Uiso 0.5 1 d DG . P A 1
H85A H 0.8710 0.0993 0.5202 0.128 Uiso 0.5 1 calc R . P A 1
C86A C 0.7963(16) 0.040(2) 0.5760(12) 0.107(3) Uiso 0.5 1 d G . P A 1
H86A H 0.8487 0.0248 0.5925 0.128 Uiso 0.5 1 calc R . P A 1
C87A C 0.7047(19) 0.017(2) 0.5947(11) 0.107(3) Uiso 0.5 1 d G . P A 1
H87A H 0.6957 -0.0126 0.6236 0.128 Uiso 0.5 1 calc R . P A 1
C88A C 0.6263(14) 0.039(2) 0.5700(12) 0.107(3) Uiso 0.5 1 d G . P A 1
H88A H 0.5650 0.0244 0.5825 0.128 Uiso 0.5 1 calc R . P A 1
C89A C 0.6397(15) 0.084(2) 0.5267(12) 0.107(3) Uiso 0.5 1 d DG . P A 1
H89A H 0.5873 0.0989 0.5102 0.128 Uiso 0.5 1 calc R . P A 1
C90A C 0.742(2) 0.147(2) 0.4593(12) 0.107(3) Uiso 0.5 1 d D . P A 1
H90A H 0.7388 0.2072 0.4714 0.160 Uiso 0.5 1 calc GR . P A 1
H90B H 0.6887 0.1093 0.4260 0.160 Uiso 0.5 1 calc GR . P A 1
H90C H 0.8064 0.1516 0.4487 0.160 Uiso 0.5 1 calc GR . P A 1
C84B C 0.6965(18) 0.107(2) 0.5110(11) 0.107(3) Uiso 0.5 1 d D . P B 2
C85B C 0.7925(17) 0.102(2) 0.5124(12) 0.107(3) Uiso 0.5 1 d DG . P B 2
H85B H 0.8325 0.1255 0.4876 0.128 Uiso 0.5 1 calc R . P B 2
C86B C 0.8286(14) 0.061(2) 0.5510(13) 0.107(3) Uiso 0.5 1 d G . P B 2
H86B H 0.8928 0.0582 0.5519 0.128 Uiso 0.5 1 calc R . P B 2
C87B C 0.7687(19) 0.026(2) 0.5881(12) 0.107(3) Uiso 0.5 1 d G . P B 2
H87B H 0.7928 -0.0011 0.6139 0.128 Uiso 0.5 1 calc R . P B 2
C88B C 0.6727(18) 0.031(2) 0.5866(11) 0.107(3) Uiso 0.5 1 d G . P B 2
H88B H 0.6327 0.0070 0.6115 0.128 Uiso 0.5 1 calc R . P B 2
C89B C 0.6367(13) 0.071(2) 0.5481(12) 0.107(3) Uiso 0.5 1 d DG . P B 2
H89B H 0.5725 0.0743 0.5471 0.128 Uiso 0.5 1 calc R . P B 2
C90B C 0.653(2) 0.138(2) 0.4657(12) 0.107(3) Uiso 0.5 1 d D . P B 2
H90D H 0.6914 0.2018 0.4714 0.160 Uiso 0.5 1 calc GR . P B 2
H90E H 0.5840 0.1315 0.4687 0.160 Uiso 0.5 1 calc GR . P B 2
H90F H 0.6536 0.1026 0.4274 0.160 Uiso 0.5 1 calc GR . P B 2
C91A C 1.0385(15) 0.2543(17) 0.9254(10) 0.098(2) Uiso 0.5 1 d D . P C 1
C92A C 0.9401(16) 0.2281(16) 0.8944(8) 0.098(2) Uiso 0.5 1 d DG . P C 1
H92A H 0.9180 0.1833 0.8581 0.117 Uiso 0.5 1 calc R . P C 1
C93A C 0.8748(12) 0.2689(18) 0.9176(11) 0.098(2) Uiso 0.5 1 d G . P C 1
H93A H 0.8090 0.2514 0.8969 0.117 Uiso 0.5 1 calc R . P C 1
C94A C 0.9079(16) 0.3359(17) 0.9719(11) 0.098(2) Uiso 0.5 1 d G . P C 1
H94A H 0.8643 0.3632 0.9875 0.117 Uiso 0.5 1 calc R . P C 1
C95A C 1.0063(18) 0.3621(15) 1.0030(8) 0.098(2) Uiso 0.5 1 d G . P C 1
H95A H 1.0285 0.4069 1.0393 0.117 Uiso 0.5 1 calc R . P C 1
C96A C 1.0716(12) 0.3213(17) 0.9797(10) 0.098(2) Uiso 0.5 1 d DG . P C 1
H96A H 1.1374 0.3388 1.0005 0.117 Uiso 0.5 1 calc R . P C 1
C97A C 1.0984(19) 0.2108(19) 0.8945(12) 0.098(2) Uiso 0.5 1 d D . P C 1
H97A H 1.0606 0.1745 0.8555 0.146 Uiso 0.5 1 calc GR . P C 1
H97B H 1.1158 0.1719 0.9153 0.146 Uiso 0.5 1 calc GR . P C 1
H97C H 1.1591 0.2566 0.8917 0.146 Uiso 0.5 1 calc GR . P C 1
C91B C 1.0730(12) 0.2816(18) 0.9491(11) 0.098(2) Uiso 0.5 1 d D . P D 2
C92B C 1.0491(15) 0.3408(16) 0.9932(9) 0.098(2) Uiso 0.5 1 d DG . P D 2
H92B H 1.0977 0.3776 1.0269 0.117 Uiso 0.5 1 calc R . P D 2
C93B C 0.9527(17) 0.3449(16) 0.9867(9) 0.098(2) Uiso 0.5 1 d G . P D 2
H93B H 0.9367 0.3845 1.0162 0.117 Uiso 0.5 1 calc R . P D 2
C94B C 0.8801(12) 0.2899(19) 0.9362(11) 0.098(2) Uiso 0.5 1 d G . P D 2
H94B H 0.8155 0.2927 0.9319 0.117 Uiso 0.5 1 calc R . P D 2
C95B C 0.9039(14) 0.2308(17) 0.8922(9) 0.098(2) Uiso 0.5 1 d G . P D 2
H95B H 0.8554 0.1940 0.8584 0.117 Uiso 0.5 1 calc R . P D 2
C96B C 1.0004(17) 0.2266(16) 0.8986(9) 0.098(2) Uiso 0.5 1 d DG . P D 2
H96B H 1.0164 0.1871 0.8691 0.117 Uiso 0.5 1 calc R . P D 2
C97B C 1.1728(15) 0.2788(19) 0.9582(13) 0.098(2) Uiso 0.5 1 d D . P D 2
H97D H 1.2158 0.3308 0.9903 0.146 Uiso 0.5 1 calc GR . P D 2
H97E H 1.1994 0.2804 0.9230 0.146 Uiso 0.5 1 calc GR . P D 2
H97F H 1.1701 0.2234 0.9675 0.146 Uiso 0.5 1 calc GR . P D 2
C98 C 0.0083(17) 0.3209(14) 0.5017(9) 0.124(5) Uiso 0.5 1 d D . P . .
C99 C 0.0057(16) 0.3268(14) 0.4444(10) 0.124(5) Uiso 0.5 1 d DG . P . .
H99 H -0.0216 0.3664 0.4323 0.149 Uiso 0.5 1 calc R . P . .
C100 C 0.0439(17) 0.2734(16) 0.4052(8) 0.124(5) Uiso 0.5 1 d G . P . .
H100 H 0.0421 0.2773 0.3669 0.149 Uiso 0.5 1 calc R . P . .
C101 C 0.0846(16) 0.2142(14) 0.4233(10) 0.124(5) Uiso 0.5 1 d G . P . .
H101 H 0.1102 0.1785 0.3971 0.149 Uiso 0.5 1 calc R . P . .
C102 C 0.0872(16) 0.2083(14) 0.4806(10) 0.124(5) Uiso 0.5 1 d G . P . .
H102 H 0.1145 0.1687 0.4927 0.149 Uiso 0.5 1 calc R . P . .
C103 C 0.0491(17) 0.2617(16) 0.5198(8) 0.124(5) Uiso 0.5 1 d DG . P . .
H103 H 0.0508 0.2578 0.5581 0.149 Uiso 0.5 1 calc R . P . .
C104 C -0.031(2) 0.372(2) 0.5440(12) 0.124(5) Uiso 0.5 1 d D . P . .
H10A H -0.0502 0.4154 0.5281 0.186 Uiso 0.5 1 calc GR . P . .
H10B H 0.0198 0.4049 0.5794 0.186 Uiso 0.5 1 calc GR . P . .
H10C H -0.0894 0.3315 0.5529 0.186 Uiso 0.5 1 calc GR . P . .
C105 C 0.5499(17) 0.4594(19) -0.0037(13) 0.128(5) Uiso 0.5 1 d D . P E -1
C106 C 0.520(2) 0.524(2) -0.0219(13) 0.128(5) Uiso 0.5 1 d DG . P E -1
H106 H 0.5534 0.5532 -0.0474 0.154 Uiso 0.5 1 calc R . P E -1
C107 C 0.4404(19) 0.5467(17) -0.0020(12) 0.128(5) Uiso 0.5 1 d G . P E -1
H107 H 0.4205 0.5902 -0.0142 0.154 Uiso 0.5 1 calc R . P E -1
C108 C 0.3906(15) 0.5038(17) 0.0360(11) 0.128(5) Uiso 0.5 1 d G . P E -1
H108 H 0.3374 0.5187 0.0493 0.154 Uiso 0.5 1 calc R . P E -1
C109 C 0.4205(16) 0.4388(16) 0.0543(10) 0.128(5) Uiso 0.5 1 d G . P E -1
H109 H 0.3871 0.4101 0.0798 0.154 Uiso 0.5 1 calc R . P E -1
C110 C 0.5001(17) 0.4166(15) 0.0344(11) 0.128(5) Uiso 0.5 1 d DG . P E -1
H110 H 0.5200 0.3730 0.0466 0.154 Uiso 0.5 1 calc R . P E -1
C111 C 0.640(2) 0.452(2) -0.0256(16) 0.128(5) Uiso 0.5 1 d D . P E -1
H11A H 0.6228 0.3918 -0.0526 0.193 Uiso 0.5 1 calc GR . P E -1
H11B H 0.6918 0.4609 0.0070 0.193 Uiso 0.5 1 calc GR . P E -1
H11C H 0.6638 0.4973 -0.0454 0.193 Uiso 0.5 1 calc GR . P E -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 Yb2 3.2647(5) . ?
Yb1 O1 2.386(5) . ?
Yb1 O2 2.251(5) . ?
Yb1 O3 2.281(6) . ?
Yb1 N1 2.371(6) . ?
Yb1 N3 2.381(6) . ?
Yb1 N6 2.219(7) . ?
Yb1 C1 2.823(8) . ?
Yb1 C39 2.745(9) . ?
Yb1 C77 2.367(9) . ?
Yb2 O1 2.253(5) . ?
Yb2 O2 2.394(5) . ?
Yb2 O4 2.267(5) . ?
Yb2 N2 2.413(6) . ?
Yb2 N4 2.382(6) . ?
Yb2 N5 2.227(6) . ?
Yb2 C20 2.823(7) . ?
Yb2 C58 2.739(8) . ?
Yb2 C77 2.368(8) . ?
O1 C1 1.314(8) . ?
O2 C20 1.317(8) . ?
O3 C39 1.294(9) . ?
O4 C58 1.286(10) . ?
N1 C1 1.302(9) . ?
N1 C8 1.448(10) . ?
N2 C20 1.284(10) . ?
N2 C27 1.448(9) . ?
N3 C39 1.311(10) . ?
N3 C46 1.425(9) . ?
N4 C58 1.321(11) . ?
N4 C65 1.437(11) . ?
N5 C77 1.337(11) . ?
N5 C78 1.472(11) . ?
N6 C77 1.319(10) . ?
N6 C81 1.496(10) . ?
C1 C2 1.487(10) . ?
C2 C3 1.385(10) . ?
C2 C7 1.389(11) . ?
C3 C4 1.371(12) . ?
C4 C5 1.369(13) . ?
C5 C6 1.366(12) . ?
C6 C7 1.383(12) . ?
C8 C9 1.415(12) . ?
C8 C13 1.399(13) . ?
C9 C10 1.400(13) . ?
C9 C14 1.477(16) . ?
C10 C11 1.370(18) . ?
C11 C12 1.373(17) . ?
C12 C13 1.416(12) . ?
C13 C17 1.538(14) . ?
C14 C15 1.535(14) . ?
C14 C16 1.541(17) . ?
C17 C18 1.537(13) . ?
C17 C19 1.501(14) . ?
C20 C21 1.496(11) . ?
C21 C22 1.359(12) . ?
C21 C26 1.394(11) . ?
C22 C23 1.392(12) . ?
C23 C24 1.397(14) . ?
C24 C25 1.382(15) . ?
C25 C26 1.388(13) . ?
C27 C28 1.419(12) . ?
C27 C32 1.386(12) . ?
C28 C29 1.389(12) . ?
C28 C33 1.499(13) . ?
C29 C30 1.373(15) . ?
C30 C31 1.365(15) . ?
C31 C32 1.383(12) . ?
C32 C36 1.523(13) . ?
C33 C34 1.553(12) . ?
C33 C35 1.540(13) . ?
C36 C37 1.511(15) . ?
C36 C38 1.516(15) . ?
C39 C40 1.489(12) . ?
C40 C41 1.381(12) . ?
C40 C45 1.401(11) . ?
C41 C42 1.381(13) . ?
C42 C43 1.386(13) . ?
C43 C44 1.362(13) . ?
C44 C45 1.382(13) . ?
C46 C47 1.410(11) . ?
C46 C51 1.418(10) . ?
C47 C48 1.401(11) . ?
C47 C52 1.533(11) . ?
C48 C49 1.360(12) . ?
C49 C50 1.366(12) . ?
C50 C51 1.377(11) . ?
C51 C55 1.520(12) . ?
C52 C53 1.473(15) . ?
C52 C54 1.496(13) . ?
C55 C56 1.506(13) . ?
C55 C57 1.517(15) . ?
C58 C59 1.512(11) . ?
C59 C60 1.365(14) . ?
C59 C64 1.386(13) . ?
C60 C61 1.413(13) . ?
C61 C62 1.364(17) . ?
C62 C63 1.382(17) . ?
C63 C64 1.391(14) . ?
C65 C66 1.428(13) . ?
C65 C70 1.377(13) . ?
C66 C67 1.364(15) . ?
C66 C71 1.515(14) . ?
C67 C68 1.369(17) . ?
C68 C69 1.368(17) . ?
C69 C70 1.384(15) . ?
C70 C74 1.527(14) . ?
C71 C72 1.515(15) . ?
C71 C73 1.478(14) . ?
C74 C75 1.494(14) . ?
C74 C76 1.532(15) . ?
C78 C79 1.525(13) . ?
C78 C80 1.539(12) . ?
C81 C82 1.499(13) . ?
C81 C83 1.526(13) . ?
C84A C85A 1.3900 . ?
C84A C89A 1.3900 . ?
C84A C90A 1.465(15) . ?
C85A C86A 1.3900 . ?
C86A C87A 1.3900 . ?
C87A C88A 1.3900 . ?
C88A C89A 1.3900 . ?
C84B C85B 1.3900 . ?
C84B C89B 1.3900 . ?
C84B C90B 1.463(15) . ?
C85B C86B 1.3900 . ?
C86B C87B 1.3900 . ?
C87B C88B 1.3900 . ?
C88B C89B 1.3900 . ?
C91A C92A 1.3900 . ?
C91A C96A 1.3900 . ?
C91A C97A 1.427(15) . ?
C92A C93A 1.3900 . ?
C93A C94A 1.3900 . ?
C94A C95A 1.3900 . ?
C95A C96A 1.3900 . ?
C91B C92B 1.3900 . ?
C91B C96B 1.3900 . ?
C91B C97B 1.430(15) . ?
C92B C93B 1.3900 . ?
C93B C94B 1.3900 . ?
C94B C95B 1.3900 . ?
C95B C96B 1.3900 . ?
C98 C99 1.3900 . ?
C98 C103 1.3900 . ?
C98 C104 1.427(16) . ?
C99 C100 1.3900 . ?
C100 C101 1.3900 . ?
C101 C102 1.3900 . ?
C102 C103 1.3900 . ?
C105 C106 1.3900 . ?
C105 C110 1.3900 . ?
C105 C111 1.464(16) . ?
C106 C107 1.3900 . ?
C107 C108 1.3900 . ?
C108 C109 1.3900 . ?
C109 C110 1.3900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Yb1 Yb2 43.64(13) . . ?
O1 Yb1 C1 27.62(18) . . ?
O1 Yb1 C39 121.3(2) . . ?
O2 Yb1 Yb2 47.15(13) . . ?
O2 Yb1 O1 71.99(17) . . ?
O2 Yb1 O3 83.23(19) . . ?
O2 Yb1 N1 125.36(19) . . ?
O2 Yb1 N3 112.51(19) . . ?
O2 Yb1 C1 98.63(19) . . ?
O2 Yb1 C39 96.8(2) . . ?
O2 Yb1 C77 80.1(2) . . ?
O3 Yb1 Yb2 117.92(12) . . ?
O3 Yb1 O1 93.86(19) . . ?
O3 Yb1 N1 88.1(2) . . ?
O3 Yb1 N3 56.3(2) . . ?
O3 Yb1 C1 89.9(2) . . ?
O3 Yb1 C39 27.9(2) . . ?
O3 Yb1 C77 163.0(2) . . ?
N1 Yb1 Yb2 93.42(15) . . ?
N1 Yb1 O1 54.88(18) . . ?
N1 Yb1 N3 106.4(2) . . ?
N1 Yb1 C1 27.3(2) . . ?
N1 Yb1 C39 99.9(2) . . ?
N3 Yb1 Yb2 158.59(15) . . ?
N3 Yb1 O1 147.4(2) . . ?
N3 Yb1 C1 128.5(2) . . ?
N3 Yb1 C39 28.5(2) . . ?
N6 Yb1 Yb2 79.36(16) . . ?
N6 Yb1 O1 107.5(2) . . ?
N6 Yb1 O2 102.9(2) . . ?
N6 Yb1 O3 158.6(2) . . ?
N6 Yb1 N1 104.1(2) . . ?
N6 Yb1 N3 102.9(2) . . ?
N6 Yb1 C1 109.0(2) . . ?
N6 Yb1 C39 130.9(2) . . ?
N6 Yb1 C77 33.2(2) . . ?
C1 Yb1 Yb2 68.65(15) . . ?
C39 Yb1 Yb2 141.10(15) . . ?
C39 Yb1 C1 111.8(2) . . ?
C77 Yb1 Yb2 46.43(18) . . ?
C77 Yb1 O1 77.7(2) . . ?
C77 Yb1 N1 98.6(3) . . ?
C77 Yb1 N3 134.6(3) . . ?
C77 Yb1 C1 89.1(3) . . ?
C77 Yb1 C39 159.1(3) . . ?
O1 Yb2 Yb1 46.96(12) . . ?
O1 Yb2 O2 71.82(18) . . ?
O1 Yb2 O4 83.44(19) . . ?
O1 Yb2 N2 124.8(2) . . ?
O1 Yb2 N4 110.8(2) . . ?
O1 Yb2 C20 98.5(2) . . ?
O1 Yb2 C58 96.6(2) . . ?
O1 Yb2 C77 80.3(2) . . ?
O2 Yb2 Yb1 43.58(11) . . ?
O2 Yb2 N2 54.63(19) . . ?
O2 Yb2 C20 27.71(19) . . ?
O2 Yb2 C58 120.3(2) . . ?
O4 Yb2 Yb1 117.41(14) . . ?
O4 Yb2 O2 92.95(19) . . ?
O4 Yb2 N2 86.8(2) . . ?
O4 Yb2 N4 56.6(2) . . ?
O4 Yb2 C20 88.8(2) . . ?
O4 Yb2 C58 27.8(2) . . ?
O4 Yb2 C77 163.0(3) . . ?
N2 Yb2 Yb1 93.33(15) . . ?
N2 Yb2 C20 27.0(2) . . ?
N2 Yb2 C58 99.1(2) . . ?
N4 Yb2 Yb1 156.73(16) . . ?
N4 Yb2 O2 147.7(2) . . ?
N4 Yb2 N2 108.0(2) . . ?
N4 Yb2 C20 129.5(2) . . ?
N4 Yb2 C58 28.8(2) . . ?
N5 Yb2 Yb1 79.86(17) . . ?
N5 Yb2 O1 104.2(2) . . ?
N5 Yb2 O2 107.0(2) . . ?
N5 Yb2 O4 160.0(2) . . ?
N5 Yb2 N2 103.0(2) . . ?
N5 Yb2 N4 103.5(2) . . ?
N5 Yb2 C20 107.9(2) . . ?
N5 Yb2 C58 132.2(3) . . ?
N5 Yb2 C77 33.6(3) . . ?
C20 Yb2 Yb1 68.74(15) . . ?
C58 Yb2 Yb1 140.42(19) . . ?
C58 Yb2 C20 110.8(2) . . ?
C77 Yb2 Yb1 46.4(2) . . ?
C77 Yb2 O2 77.3(2) . . ?
C77 Yb2 N2 98.4(2) . . ?
C77 Yb2 N4 134.9(3) . . ?
C77 Yb2 C20 88.7(2) . . ?
C77 Yb2 C58 160.5(3) . . ?
Yb2 O1 Yb1 89.40(18) . . ?
C1 O1 Yb1 95.0(4) . . ?
C1 O1 Yb2 149.7(5) . . ?
Yb1 O2 Yb2 89.27(17) . . ?
C20 O2 Yb1 150.2(5) . . ?
C20 O2 Yb2 94.6(4) . . ?
C39 O3 Yb1 96.4(5) . . ?
C58 O4 Yb2 97.0(5) . . ?
C1 N1 Yb1 96.1(5) . . ?
C1 N1 C8 122.8(6) . . ?
C8 N1 Yb1 139.7(5) . . ?
C20 N2 Yb2 94.6(4) . . ?
C20 N2 C27 124.8(6) . . ?
C27 N2 Yb2 138.9(5) . . ?
C39 N3 Yb1 91.4(5) . . ?
C39 N3 C46 126.2(7) . . ?
C46 N3 Yb1 141.3(6) . . ?
C58 N4 Yb2 90.7(5) . . ?
C58 N4 C65 125.6(7) . . ?
C65 N4 Yb2 143.5(6) . . ?
C77 N5 Yb2 79.0(5) . . ?
C77 N5 C78 125.9(7) . . ?
C78 N5 Yb2 155.0(5) . . ?
C77 N6 Yb1 79.6(5) . . ?
C77 N6 C81 125.8(7) . . ?
C81 N6 Yb1 154.6(6) . . ?
O1 C1 Yb1 57.4(3) . . ?
O1 C1 C2 115.5(6) . . ?
N1 C1 Yb1 56.6(4) . . ?
N1 C1 O1 113.8(7) . . ?
N1 C1 C2 130.6(7) . . ?
C2 C1 Yb1 171.5(5) . . ?
C3 C2 C1 118.9(7) . . ?
C3 C2 C7 117.4(7) . . ?
C7 C2 C1 123.6(7) . . ?
C4 C3 C2 121.1(8) . . ?
C5 C4 C3 120.6(8) . . ?
C6 C5 C4 119.7(8) . . ?
C5 C6 C7 119.9(8) . . ?
C6 C7 C2 121.2(8) . . ?
C9 C8 N1 116.7(9) . . ?
C13 C8 N1 120.5(7) . . ?
C13 C8 C9 122.7(8) . . ?
C8 C9 C14 122.1(8) . . ?
C10 C9 C8 117.2(11) . . ?
C10 C9 C14 120.7(10) . . ?
C11 C10 C9 120.5(11) . . ?
C10 C11 C12 122.3(10) . . ?
C11 C12 C13 119.9(11) . . ?
C8 C13 C12 117.3(10) . . ?
C8 C13 C17 123.9(7) . . ?
C12 C13 C17 118.7(10) . . ?
C9 C14 C15 116.0(11) . . ?
C9 C14 C16 111.0(9) . . ?
C15 C14 C16 108.0(10) . . ?
C18 C17 C13 111.4(8) . . ?
C19 C17 C13 112.6(8) . . ?
C19 C17 C18 108.8(9) . . ?
O2 C20 Yb2 57.7(4) . . ?
O2 C20 C21 114.3(7) . . ?
N2 C20 Yb2 58.4(4) . . ?
N2 C20 O2 116.0(7) . . ?
N2 C20 C21 129.7(7) . . ?
C21 C20 Yb2 170.7(6) . . ?
C22 C21 C20 117.9(7) . . ?
C22 C21 C26 119.6(8) . . ?
C26 C21 C20 122.5(9) . . ?
C21 C22 C23 122.0(9) . . ?
C22 C23 C24 118.5(10) . . ?
C25 C24 C23 119.6(9) . . ?
C24 C25 C26 120.8(9) . . ?
C25 C26 C21 119.4(10) . . ?
C28 C27 N2 119.6(8) . . ?
C32 C27 N2 118.1(7) . . ?
C32 C27 C28 122.3(7) . . ?
C27 C28 C33 124.2(7) . . ?
C29 C28 C27 115.4(9) . . ?
C29 C28 C33 120.4(8) . . ?
C30 C29 C28 123.0(10) . . ?
C31 C30 C29 119.8(9) . . ?
C30 C31 C32 120.9(11) . . ?
C27 C32 C36 121.7(8) . . ?
C31 C32 C27 118.7(9) . . ?
C31 C32 C36 119.6(9) . . ?
C28 C33 C34 111.2(8) . . ?
C28 C33 C35 113.6(8) . . ?
C35 C33 C34 109.4(8) . . ?
C37 C36 C32 114.9(9) . . ?
C37 C36 C38 109.4(9) . . ?
C38 C36 C32 112.5(9) . . ?
O3 C39 Yb1 55.6(4) . . ?
O3 C39 N3 115.4(8) . . ?
O3 C39 C40 115.4(7) . . ?
N3 C39 Yb1 60.1(4) . . ?
N3 C39 C40 129.2(7) . . ?
C40 C39 Yb1 168.4(5) . . ?
C41 C40 C39 117.1(7) . . ?
C41 C40 C45 118.2(8) . . ?
C45 C40 C39 124.7(8) . . ?
C40 C41 C42 120.1(9) . . ?
C41 C42 C43 121.3(9) . . ?
C44 C43 C42 118.6(10) . . ?
C43 C44 C45 121.0(9) . . ?
C44 C45 C40 120.6(8) . . ?
C47 C46 N3 120.7(6) . . ?
C47 C46 C51 120.6(7) . . ?
C51 C46 N3 118.5(7) . . ?
C46 C47 C52 122.6(7) . . ?
C48 C47 C46 117.0(7) . . ?
C48 C47 C52 120.3(7) . . ?
C49 C48 C47 122.6(8) . . ?
C48 C49 C50 119.3(8) . . ?
C49 C50 C51 122.3(8) . . ?
C46 C51 C55 120.1(7) . . ?
C50 C51 C46 118.1(8) . . ?
C50 C51 C55 121.8(7) . . ?
C53 C52 C47 111.4(8) . . ?
C53 C52 C54 112.3(10) . . ?
C54 C52 C47 112.1(8) . . ?
C56 C55 C51 113.7(8) . . ?
C56 C55 C57 109.1(8) . . ?
C57 C55 C51 110.8(8) . . ?
O4 C58 Yb2 55.2(4) . . ?
O4 C58 N4 115.5(7) . . ?
O4 C58 C59 116.4(8) . . ?
N4 C58 Yb2 60.4(4) . . ?
N4 C58 C59 128.1(8) . . ?
C59 C58 Yb2 170.3(7) . . ?
C60 C59 C58 115.9(8) . . ?
C60 C59 C64 119.4(9) . . ?
C64 C59 C58 124.5(10) . . ?
C59 C60 C61 122.1(11) . . ?
C62 C61 C60 117.6(12) . . ?
C61 C62 C63 121.1(11) . . ?
C62 C63 C64 120.6(11) . . ?
C59 C64 C63 119.2(11) . . ?
C66 C65 N4 119.9(9) . . ?
C70 C65 N4 119.3(8) . . ?
C70 C65 C66 120.8(9) . . ?
C65 C66 C71 120.6(9) . . ?
C67 C66 C65 117.7(10) . . ?
C67 C66 C71 121.8(10) . . ?
C66 C67 C68 121.3(11) . . ?
C69 C68 C67 120.9(12) . . ?
C68 C69 C70 120.1(12) . . ?
C65 C70 C69 119.2(10) . . ?
C65 C70 C74 120.7(9) . . ?
C69 C70 C74 120.1(10) . . ?
C72 C71 C66 113.9(10) . . ?
C73 C71 C66 112.7(10) . . ?
C73 C71 C72 111.0(10) . . ?
C70 C74 C76 113.6(10) . . ?
C75 C74 C70 111.2(9) . . ?
C75 C74 C76 108.0(9) . . ?
Yb1 C77 Yb2 87.2(3) . . ?
N5 C77 Yb1 153.6(6) . . ?
N5 C77 Yb2 67.4(4) . . ?
N6 C77 Yb1 67.2(5) . . ?
N6 C77 Yb2 152.9(6) . . ?
N6 C77 N5 139.0(8) . . ?
N5 C78 C79 108.6(7) . . ?
N5 C78 C80 110.2(8) . . ?
C79 C78 C80 110.6(8) . . ?
N6 C81 C82 110.0(7) . . ?
N6 C81 C83 108.2(8) . . ?
C82 C81 C83 110.6(9) . . ?
C85A C84A C89A 120.0 . . ?
C85A C84A C90A 120.2(16) . . ?
C89A C84A C90A 119.7(16) . . ?
C86A C85A C84A 120.0 . . ?
C85A C86A C87A 120.0 . . ?
C88A C87A C86A 120.0 . . ?
C87A C88A C89A 120.0 . . ?
C88A C89A C84A 120.0 . . ?
C85B C84B C89B 120.0 . . ?
C85B C84B C90B 120.5(16) . . ?
C89B C84B C90B 119.0(16) . . ?
C86B C85B C84B 120.0 . . ?
C85B C86B C87B 120.0 . . ?
C86B C87B C88B 120.0 . . ?
C89B C88B C87B 120.0 . . ?
C88B C89B C84B 120.0 . . ?
C92A C91A C96A 120.0 . . ?
C92A C91A C97A 113.7(16) . . ?
C96A C91A C97A 126.2(16) . . ?
C93A C92A C91A 120.0 . . ?
C92A C93A C94A 120.0 . . ?
C93A C94A C95A 120.0 . . ?
C94A C95A C96A 120.0 . . ?
C95A C96A C91A 120.0 . . ?
C92B C91B C96B 120.0 . . ?
C92B C91B C97B 117.9(16) . . ?
C96B C91B C97B 122.1(16) . . ?
C91B C92B C93B 120.0 . . ?
C94B C93B C92B 120.0 . . ?
C93B C94B C95B 120.0 . . ?
C94B C95B C96B 120.0 . . ?
C95B C96B C91B 120.0 . . ?
C99 C98 C103 120.0 . . ?
C99 C98 C104 123.0(16) . . ?
C103 C98 C104 116.9(16) . . ?
C98 C99 C100 120.0 . . ?
C101 C100 C99 120.0 . . ?
C102 C101 C100 120.0 . . ?
C101 C102 C103 120.0 . . ?
C102 C103 C98 120.0 . . ?
C106 C105 C110 120.0 . . ?
C106 C105 C111 111.3(16) . . ?
C110 C105 C111 128.5(16) . . ?
C107 C106 C105 120.0 . . ?
C106 C107 C108 120.0 . . ?
C107 C108 C109 120.0 . . ?
C110 C109 C108 120.0 . . ?
C109 C110 C105 120.0 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_g121224b
_database_code_depnum_ccdc_archive 'CCDC 1534725'
_audit_update_record             
;
2017-03-27 deposited with the CCDC.
2017-03-30 downloaded from the CCDC.
;
_audit_creation_date             2017-03-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C83 H102 N6 O4 Yb2, C61 H73 N3 O4 Yb, C7 H8'
_chemical_formula_sum            'C151 H183 N9 O8 Yb3'
_chemical_formula_weight         2771.17
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -7.2108 4.4329 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   29.2664(3)
_cell_length_b                   14.09698(13)
_cell_length_c                   33.5205(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.7237(10)
_cell_angle_gamma                90
_cell_volume                     13669.5(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    41467
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      74.2630
_cell_measurement_theta_min      3.3840
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.117
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.28760
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5704
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            92525
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.485
_diffrn_reflns_theta_min         3.055
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.3818
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -94.00  -45.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.0223  125.0000  150.0000 49

#__ type_ start__ end____ width___ exp.time_
  2 omega  -44.00   18.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.0223   38.0000    0.0000 62

#__ type_ start__ end____ width___ exp.time_
  3 omega -115.00  -14.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.0223  -38.0000   30.0000 101

#__ type_ start__ end____ width___ exp.time_
  4 omega -121.00  -95.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -55.5000  -94.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
  5 omega   53.00  118.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0391 -125.0000   60.0000 65

#__ type_ start__ end____ width___ exp.time_
  6 omega   79.00  176.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0391   30.0000  142.0000 97

#__ type_ start__ end____ width___ exp.time_
  7 omega  108.00  173.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0391  125.0000 -150.0000 65

#__ type_ start__ end____ width___ exp.time_
  8 omega   97.00  123.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0391  125.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
  9 omega   49.00   88.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0391  -30.0000 -150.0000 39

#__ type_ start__ end____ width___ exp.time_
 10 omega   26.00   96.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0391  -94.0000  -90.0000 70

#__ type_ start__ end____ width___ exp.time_
 11 omega   32.00   72.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0391  -30.0000  150.0000 40

#__ type_ start__ end____ width___ exp.time_
 12 omega   74.00  109.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0391  -94.0000   30.0000 35

#__ type_ start__ end____ width___ exp.time_
 13 omega   42.00   81.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0391  -45.0000  120.0000 39

#__ type_ start__ end____ width___ exp.time_
 14 omega  -50.00   36.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.0223   38.0000 -150.0000 86

#__ type_ start__ end____ width___ exp.time_
 15 omega -114.00  -10.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.0223  -57.0000  -60.0000 104

#__ type_ start__ end____ width___ exp.time_
 16 omega -114.00  -10.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.0223  -57.0000 -180.0000 104

#__ type_ start__ end____ width___ exp.time_
 17 omega   73.00   98.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0391   77.0000 -180.0000 25

#__ type_ start__ end____ width___ exp.time_
 18 omega   79.00  178.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0391   45.0000   30.0000 99

#__ type_ start__ end____ width___ exp.time_
 19 omega   77.00  178.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0391   30.0000  -60.0000 101
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                23097
_reflns_number_total             27335
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         1.095
_refine_diff_density_min         -1.007
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1529
_refine_ls_number_reflns         27335
_refine_ls_number_restraints     51
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0326
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0425P)²+8.7536P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0795
_refine_ls_wR_factor_ref         0.0859
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C14K-C14J
 1.5 with sigma of 0.02
 C135-C13B = C135-C13A
 1.58 with sigma of 0.02
3. Rigid bond restraints
 C129, C130, C131, C132, C133, C134
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
4. Uiso/Uaniso restraints and constraints
C129 \\sim C130 \\sim C131 \\sim C132 \\sim C133 \\sim C134: within 1.7A with
sigma of 0.005 and sigma for terminal atoms of 0.01
Uiso(C145) = Uiso(C146) = Uiso(C147) = Uiso(C148) = Uiso(C149) = Uiso(C150) =
Uiso(C151) = Uiso(C14E) = Uiso(C14F) = Uiso(C14G) = Uiso(C14H) = Uiso(C14I) =
Uiso(C14J) = Uiso(C14K)
Uanis(C136) = Uanis(C13A)
Uanis(C137) = Uanis(C13B)
Uanis(C130) = Uanis(C131) = Uanis(C132) = Uanis(C133) = Uanis(C134) =
Uanis(C135)
5. Others
 Sof(H14A)=Sof(C15A)=Sof(H15D)=Sof(H15E)=Sof(H15F)=Sof(C16A)=Sof(H16D)=
 Sof(H16E)=Sof(H16F)=1-FVAR(1)
 Sof(H14)=Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=Sof(C16)=Sof(H16A)=Sof(H16B)=
 Sof(H16C)=FVAR(1)
 Sof(H55A)=Sof(C56A)=Sof(H56D)=Sof(H56E)=Sof(H56F)=Sof(C57A)=Sof(H57D)=
 Sof(H57E)=Sof(H57F)=1-FVAR(2)
 Sof(H55)=Sof(C56)=Sof(H56A)=Sof(H56B)=Sof(H56C)=Sof(C57)=Sof(H57A)=Sof(H57B)=
 Sof(H57C)=FVAR(2)
 Sof(C13A)=Sof(H13G)=Sof(H13H)=Sof(H13I)=Sof(C13B)=Sof(H13J)=Sof(H13K)=
 Sof(H13L)=1-FVAR(3)
 Sof(C136)=Sof(H13A)=Sof(H13B)=Sof(H13C)=Sof(C137)=Sof(H13D)=Sof(H13E)=
 Sof(H13F)=FVAR(3)
 Sof(C14A)=Sof(H14M)=Sof(H14N)=Sof(C14B)=Sof(H14O)=Sof(H14P)=Sof(C14C)=
 Sof(H14Q)=Sof(H14R)=Sof(C14D)=Sof(H14S)=Sof(H14T)=1-FVAR(4)
 Sof(C141)=Sof(H14E)=Sof(H14F)=Sof(C142)=Sof(H14G)=Sof(H14H)=Sof(C143)=
 Sof(H14I)=Sof(H14J)=Sof(C144)=Sof(H14K)=Sof(H14L)=FVAR(4)
 Sof(C14E)=Sof(H14U)=Sof(C14F)=Sof(H14V)=Sof(C14G)=Sof(H14W)=Sof(C14H)=
 Sof(H14X)=Sof(C14I)=Sof(H14Y)=Sof(C14J)=Sof(C14K)=Sof(H14Z)=Sof(H)=Sof(HA)=1-
 FVAR(5)
 Sof(C151)=Sof(H15G)=Sof(H15H)=Sof(H15I)=Sof(C145)=Sof(C146)=Sof(H146)=
 Sof(C147)=Sof(H147)=Sof(C148)=Sof(H148)=Sof(C149)=Sof(H149)=Sof(C150)=
 Sof(H150)=FVAR(5)
6.a Ternary CH refined with riding coordinates:
 C14(H14), C14(H14A), C17(H17), C33(H33), C36(H36), C52(H52), C55(H55),
 C55(H55A), C71(H71), C74(H74), C78(H78), C81(H81), C97(H97), C100(H100),
 C116(H116), C119(H119), C138(H138)
6.b Secondary CH2 refined with riding coordinates:
 C141(H14E,H14F), C142(H14G,H14H), C143(H14I,H14J), C144(H14K,H14L), C14A(H14M,
 H14N), C14B(H14O,H14P), C14C(H14Q,H14R), C14D(H14S,H14T)
6.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12),
 C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C29(H29), C30(H30), C31(H31),
  C41(H41), C42(H42), C43(H43), C44(H44), C45(H45), C48(H48), C49(H49),
 C50(H50), C60(H60), C61(H61), C62(H62), C63(H63), C64(H64), C67(H67), C68(H68),
  C69(H69), C86(H86), C87(H87), C88(H88), C89(H89), C90(H90), C93(H93),
 C94(H94), C95(H95), C105(H105), C106(H106), C107(H107), C108(H108), C109(H109),
  C112(H112), C113(H113), C114(H114), C124(H124), C125(H125), C126(H126),
 C127(H127), C128(H128), C131(H131), C132(H132), C133(H133), C14E(H14U),
 C14F(H14V), C14G(H14W), C14H(H14X), C14I(H14Y), C146(H146), C147(H147),
 C148(H148), C149(H149), C150(H150)
6.d Fitted hexagon refined as free rotating group:
 C14E(C14F,C14G,C14H,C14I,C14J), C145(C146,C147,C148,C149,C150)
6.e Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C15A(H15D,H15E,H15F), C16A(H16D,
 H16E,H16F), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C34(H34A,H34B,H34C),
 C35(H35A,H35B,H35C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C53(H53A,H53B,
 H53C), C54(H54A,H54B,H54C), C56(H56A,H56B,H56C), C57(H57A,H57B,H57C),
 C56A(H56D,H56E,H56F), C57A(H57D,H57E,H57F), C72(H72A,H72B,H72C), C73(H73A,H73B,
 H73C), C75(H75A,H75B,H75C), C76(H76A,H76B,H76C), C79(H79A,H79B,H79C), C80(H80A,
 H80B,H80C), C82(H82A,H82B,H82C), C83(H83A,H83B,H83C), C98(H98A,H98B,H98C),
 C99(H99A,H99B,H99C), C101(H10A,H10B,H10C), C102(H10D,H10E,H10F), C117(H11A,
 H11B,H11C), C118(H11D,H11E,H11F), C120(H12A,H12B,H12C), C121(H12D,H12E,H12F),
 C136(H13A,H13B,H13C), C137(H13D,H13E,H13F), C13A(H13G,H13H,H13I), C13B(H13J,
 H13K,H13L), C139(H13M,H13N,H13O), C140(H14B,H14C,H14D), C151(H15G,H15H,H15I),
 C14K(H14Z,H,HA)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.59027(2) 0.74045(2) 0.72447(2) 0.02593(4) Uani 1 1 d . . . . .
Yb2 Yb 0.53591(2) 0.77911(2) 0.80084(2) 0.02671(4) Uani 1 1 d . . . . .
Yb3 Yb 0.31860(2) 0.65738(2) 0.58752(2) 0.02997(4) Uani 1 1 d . . . . .
O1 O 0.45736(7) 0.78457(16) 0.78934(6) 0.0335(5) Uani 1 1 d . . . . .
O2 O 0.54382(7) 0.85802(14) 0.73910(6) 0.0297(4) Uani 1 1 d . . . . .
O3 O 0.55123(7) 0.76394(15) 0.66093(6) 0.0329(4) Uani 1 1 d . . . . .
O4 O 0.52556(7) 0.67160(14) 0.75063(6) 0.0302(4) Uani 1 1 d . . . . .
O5 O 0.24932(8) 0.70856(17) 0.56166(7) 0.0391(5) Uani 1 1 d . . . . .
O6 O 0.34173(7) 0.53322(15) 0.62705(6) 0.0344(5) Uani 1 1 d . . . . .
O7 O 0.38645(8) 0.64686(17) 0.56060(7) 0.0416(5) Uani 1 1 d . . . . .
O8 O 0.36688(8) 0.73960(18) 0.63690(8) 0.0451(6) Uani 1 1 d . . . . .
N1 N 0.48921(9) 0.74587(19) 0.85116(8) 0.0346(6) Uani 1 1 d . . . . .
N2 N 0.53545(8) 0.94780(18) 0.79113(7) 0.0304(5) Uani 1 1 d . . . . .
N3 N 0.62710(8) 0.78790(18) 0.66963(8) 0.0306(5) Uani 1 1 d . . . . .
N4 N 0.56718(8) 0.57820(17) 0.71771(8) 0.0295(5) Uani 1 1 d . . . . .
N5 N 0.25538(9) 0.69595(19) 0.62840(8) 0.0333(5) Uani 1 1 d . . . . .
N6 N 0.29955(9) 0.49808(19) 0.56812(8) 0.0341(5) Uani 1 1 d . . . . .
N7 N 0.33585(10) 0.7529(2) 0.53466(9) 0.0403(6) Uani 1 1 d . . . . .
N8 N 0.64976(8) 0.74115(19) 0.77498(8) 0.0327(5) Uani 1 1 d . . . . .
N9 N 0.60645(9) 0.7448(2) 0.83321(8) 0.0368(6) Uani 1 1 d . . . . .
C1 C 0.45146(11) 0.7550(2) 0.82463(10) 0.0324(6) Uani 1 1 d . . . . .
C2 C 0.40252(11) 0.7336(2) 0.82985(11) 0.0380(7) Uani 1 1 d . . . . .
C3 C 0.37091(13) 0.7243(3) 0.79494(13) 0.0506(9) Uani 1 1 d . . . . .
H3 H 0.3811 0.7300 0.7701 0.061 Uiso 1 1 calc R . . . .
C4 C 0.32423(14) 0.7064(3) 0.79594(16) 0.0634(12) Uani 1 1 d . . . . .
H4 H 0.3035 0.6999 0.7722 0.076 Uiso 1 1 calc R . . . .
C5 C 0.30955(14) 0.6988(3) 0.83275(17) 0.0653(13) Uani 1 1 d . . . . .
H5 H 0.2785 0.6874 0.8340 0.078 Uiso 1 1 calc R . . . .
C6 C 0.33997(16) 0.7076(3) 0.86745(17) 0.0668(13) Uani 1 1 d . . . . .
H6 H 0.3295 0.7022 0.8922 0.080 Uiso 1 1 calc R . . . .
C7 C 0.38684(14) 0.7248(3) 0.86651(13) 0.0533(10) Uani 1 1 d . . . . .
H7 H 0.4074 0.7303 0.8905 0.064 Uiso 1 1 calc R . . . .
C8 C 0.49247(12) 0.7114(3) 0.89153(10) 0.0413(8) Uani 1 1 d . . . . .
C9 C 0.50225(14) 0.7759(3) 0.92337(11) 0.0496(9) Uani 1 1 d . . . . .
C10 C 0.50927(18) 0.7414(4) 0.96241(12) 0.0671(13) Uani 1 1 d . . . . .
H10 H 0.5155 0.7836 0.9839 0.081 Uiso 1 1 calc R . . . .
C11 C 0.5072(2) 0.6457(4) 0.97010(13) 0.0775(15) Uani 1 1 d . . . . .
H11 H 0.5121 0.6237 0.9966 0.093 Uiso 1 1 calc R . . . .
C12 C 0.49781(18) 0.5832(3) 0.93874(13) 0.0670(12) Uani 1 1 d . . . . .
H12 H 0.4968 0.5187 0.9443 0.080 Uiso 1 1 calc R . . . .
C13 C 0.48976(13) 0.6136(3) 0.89873(11) 0.0480(8) Uani 1 1 d . . . . .
C14 C 0.5050(2) 0.8825(3) 0.91576(13) 0.0710(14) Uani 1 1 d . . . . .
H14 H 0.5127 0.8955 0.8889 0.085 Uiso 0.44(4) 1 calc R . P A 1
H14A H 0.5180 0.8872 0.8906 0.085 Uiso 0.56(4) 1 calc R . P A 2
C15 C 0.4520(7) 0.9278(12) 0.9209(7) 0.090(5) Uiso 0.44(4) 1 d . . P A 1
H15A H 0.4286 0.8974 0.9020 0.135 Uiso 0.44(4) 1 calc GR . P A 1
H15B H 0.4517 0.9948 0.9156 0.135 Uiso 0.44(4) 1 calc GR . P A 1
H15C H 0.4460 0.9169 0.9479 0.135 Uiso 0.44(4) 1 calc GR . P A 1
C16 C 0.5432(5) 0.9270(10) 0.9509(4) 0.051(4) Uiso 0.44(4) 1 d . . P A 1
H16A H 0.5290 0.9410 0.9742 0.077 Uiso 0.44(4) 1 calc GR . P A 1
H16B H 0.5555 0.9842 0.9412 0.077 Uiso 0.44(4) 1 calc GR . P A 1
H16C H 0.5678 0.8821 0.9580 0.077 Uiso 0.44(4) 1 calc GR . P A 1
C15A C 0.4634(5) 0.9285(8) 0.9077(5) 0.070(4) Uiso 0.56(4) 1 d . . P A 2
H15D H 0.4450 0.8998 0.8847 0.105 Uiso 0.56(4) 1 calc GR . P A 2
H15E H 0.4686 0.9940 0.9020 0.105 Uiso 0.56(4) 1 calc GR . P A 2
H15F H 0.4475 0.9239 0.9306 0.105 Uiso 0.56(4) 1 calc GR . P A 2
C16A C 0.5341(7) 0.9436(14) 0.9436(6) 0.103(5) Uiso 0.56(4) 1 d . . P A 2
H16D H 0.5234 0.9430 0.9693 0.155 Uiso 0.56(4) 1 calc GR . P A 2
H16E H 0.5327 1.0072 0.9332 0.155 Uiso 0.56(4) 1 calc GR . P A 2
H16F H 0.5654 0.9212 0.9468 0.155 Uiso 0.56(4) 1 calc GR . P A 2
C17 C 0.47991(14) 0.5422(3) 0.86470(12) 0.0496(9) Uani 1 1 d . . . . .
H17 H 0.4636 0.5762 0.8413 0.060 Uiso 1 1 calc R . . . .
C18 C 0.52365(17) 0.5036(4) 0.85241(16) 0.0760(14) Uani 1 1 d . . . . .
H18A H 0.5421 0.5550 0.8450 0.114 Uiso 1 1 calc GR . . . .
H18B H 0.5160 0.4616 0.8298 0.114 Uiso 1 1 calc GR . . . .
H18C H 0.5407 0.4694 0.8746 0.114 Uiso 1 1 calc GR . . . .
C19 C 0.44870(19) 0.4619(4) 0.87381(18) 0.0841(16) Uani 1 1 d . . . . .
H19A H 0.4642 0.4248 0.8958 0.126 Uiso 1 1 calc GR . . . .
H19B H 0.4414 0.4224 0.8504 0.126 Uiso 1 1 calc GR . . . .
H19C H 0.4207 0.4876 0.8810 0.126 Uiso 1 1 calc GR . . . .
C20 C 0.53838(10) 0.9436(2) 0.75289(9) 0.0281(6) Uani 1 1 d . . . . .
C21 C 0.53457(11) 1.0218(2) 0.72237(10) 0.0333(6) Uani 1 1 d . . . . .
C22 C 0.54475(12) 1.1160(2) 0.73173(11) 0.0425(8) Uani 1 1 d . . . . .
H22 H 0.5544 1.1340 0.7584 0.051 Uiso 1 1 calc R . . . .
C23 C 0.54053(16) 1.1836(3) 0.70119(13) 0.0561(11) Uani 1 1 d . . . . .
H23 H 0.5478 1.2467 0.7075 0.067 Uiso 1 1 calc R . . . .
C24 C 0.52579(19) 1.1582(3) 0.66195(14) 0.0675(13) Uani 1 1 d . . . . .
H24 H 0.5224 1.2040 0.6418 0.081 Uiso 1 1 calc R . . . .
C25 C 0.51600(18) 1.0650(3) 0.65246(13) 0.0632(12) Uani 1 1 d . . . . .
H25 H 0.5060 1.0477 0.6258 0.076 Uiso 1 1 calc R . . . .
C26 C 0.52084(14) 0.9969(3) 0.68226(11) 0.0466(8) Uani 1 1 d . . . . .
H26 H 0.5149 0.9337 0.6755 0.056 Uiso 1 1 calc R . . . .
C27 C 0.52512(11) 1.0340(2) 0.81070(9) 0.0326(6) Uani 1 1 d . . . . .
C28 C 0.48063(11) 1.0730(2) 0.80378(10) 0.0352(7) Uani 1 1 d . . . . .
C29 C 0.47323(13) 1.1581(3) 0.82306(12) 0.0471(8) Uani 1 1 d . . . . .
H29 H 0.4441 1.1859 0.8185 0.056 Uiso 1 1 calc R . . . .
C30 C 0.50802(16) 1.2017(3) 0.84855(13) 0.0591(11) Uani 1 1 d . . . . .
H30 H 0.5025 1.2589 0.8607 0.071 Uiso 1 1 calc R . . . .
C31 C 0.55107(15) 1.1608(3) 0.85610(13) 0.0585(11) Uani 1 1 d . . . . .
H31 H 0.5742 1.1905 0.8738 0.070 Uiso 1 1 calc R . . . .
C32 C 0.56075(12) 1.0764(3) 0.83795(11) 0.0433(8) Uani 1 1 d . . . . .
C33 C 0.44071(11) 1.0258(2) 0.77688(11) 0.0391(7) Uani 1 1 d . . . . .
H33 H 0.4524 0.9679 0.7658 0.047 Uiso 1 1 calc R . . . .
C34 C 0.42054(13) 1.0891(3) 0.74150(12) 0.0515(9) Uani 1 1 d . . . . .
H34A H 0.4081 1.1457 0.7516 0.077 Uiso 1 1 calc GR . . . .
H34B H 0.3964 1.0556 0.7246 0.077 Uiso 1 1 calc GR . . . .
H34C H 0.4444 1.1057 0.7261 0.077 Uiso 1 1 calc GR . . . .
C35 C 0.40226(14) 0.9974(3) 0.80075(14) 0.0569(10) Uani 1 1 d . . . . .
H35A H 0.4145 0.9554 0.8223 0.085 Uiso 1 1 calc GR . . . .
H35B H 0.3780 0.9658 0.7832 0.085 Uiso 1 1 calc GR . . . .
H35C H 0.3901 1.0531 0.8118 0.085 Uiso 1 1 calc GR . . . .
C36 C 0.60926(14) 1.0332(3) 0.84536(14) 0.0597(11) Uani 1 1 d . . . . .
H36 H 0.6058 0.9648 0.8406 0.072 Uiso 1 1 calc R . . . .
C37 C 0.63410(18) 1.0463(5) 0.88812(16) 0.0851(16) Uani 1 1 d . . . . .
H37A H 0.6426 1.1117 0.8924 0.128 Uiso 1 1 calc GR . . . .
H37B H 0.6614 1.0076 0.8921 0.128 Uiso 1 1 calc GR . . . .
H37C H 0.6140 1.0278 0.9069 0.128 Uiso 1 1 calc GR . . . .
C38 C 0.63858(16) 1.0704(5) 0.81630(17) 0.099(2) Uani 1 1 d . . . . .
H38A H 0.6246 1.0550 0.7893 0.148 Uiso 1 1 calc GR . . . .
H38B H 0.6687 1.0422 0.8218 0.148 Uiso 1 1 calc GR . . . .
H38C H 0.6413 1.1380 0.8191 0.148 Uiso 1 1 calc GR . . . .
C39 C 0.58675(10) 0.7926(2) 0.64562(9) 0.0308(6) Uani 1 1 d . . . . .
C40 C 0.57702(11) 0.8306(2) 0.60340(9) 0.0337(6) Uani 1 1 d . . . . .
C41 C 0.61010(13) 0.8498(3) 0.57903(10) 0.0454(8) Uani 1 1 d . . . . .
H41 H 0.6410 0.8368 0.5883 0.054 Uiso 1 1 calc R . . . .
C42 C 0.59727(15) 0.8884(3) 0.54065(11) 0.0555(10) Uani 1 1 d . . . . .
H42 H 0.6198 0.9019 0.5246 0.067 Uiso 1 1 calc R . . . .
C43 C 0.55160(15) 0.9067(3) 0.52641(11) 0.0562(10) Uani 1 1 d . . . . .
H43 H 0.5432 0.9328 0.5009 0.067 Uiso 1 1 calc R . . . .
C44 C 0.51836(14) 0.8862(3) 0.54991(12) 0.0568(10) Uani 1 1 d . . . . .
H44 H 0.4874 0.8977 0.5401 0.068 Uiso 1 1 calc R . . . .
C45 C 0.53085(12) 0.8487(3) 0.58815(11) 0.0439(8) Uani 1 1 d . . . . .
H45 H 0.5081 0.8352 0.6039 0.053 Uiso 1 1 calc R . . . .
C46 C 0.67053(10) 0.8140(2) 0.65866(9) 0.0330(6) Uani 1 1 d . . . . .
C47 C 0.70071(11) 0.7411(3) 0.65071(10) 0.0380(7) Uani 1 1 d . . . . .
C48 C 0.74326(12) 0.7665(3) 0.63995(11) 0.0463(8) Uani 1 1 d . . . . .
H48 H 0.7637 0.7193 0.6346 0.056 Uiso 1 1 calc R . . . .
C49 C 0.75553(12) 0.8607(3) 0.63709(12) 0.0515(9) Uani 1 1 d . . . . .
H49 H 0.7837 0.8766 0.6292 0.062 Uiso 1 1 calc R . . . .
C50 C 0.72593(12) 0.9305(3) 0.64601(11) 0.0473(8) Uani 1 1 d . . . . .
H50 H 0.7348 0.9936 0.6445 0.057 Uiso 1 1 calc R . . . .
C51 C 0.68296(11) 0.9099(2) 0.65721(10) 0.0377(7) Uani 1 1 d . . . . .
C52 C 0.68655(13) 0.6378(3) 0.65301(12) 0.0475(9) Uani 1 1 d . . . . .
H52 H 0.6676 0.6324 0.6746 0.057 Uiso 1 1 calc R . . . .
C53 C 0.72700(16) 0.5688(3) 0.66276(15) 0.0661(12) Uani 1 1 d . . . . .
H53A H 0.7435 0.5649 0.6401 0.099 Uiso 1 1 calc GR . . . .
H53B H 0.7155 0.5072 0.6683 0.099 Uiso 1 1 calc GR . . . .
H53C H 0.7475 0.5910 0.6860 0.099 Uiso 1 1 calc GR . . . .
C54 C 0.65687(15) 0.6070(3) 0.61404(14) 0.0614(11) Uani 1 1 d . . . . .
H54A H 0.6317 0.6507 0.6074 0.092 Uiso 1 1 calc GR . . . .
H54B H 0.6449 0.5446 0.6174 0.092 Uiso 1 1 calc GR . . . .
H54C H 0.6753 0.6061 0.5927 0.092 Uiso 1 1 calc GR . . . .
C55 C 0.65185(13) 0.9886(3) 0.66794(12) 0.0455(8) Uani 1 1 d . . . . .
H55 H 0.6197 0.9679 0.6607 0.055 Uiso 0.70(5) 1 calc R . P B 1
H55A H 0.6223 0.9589 0.6709 0.055 Uiso 0.30(5) 1 calc R . P B 2
C56 C 0.6612(5) 1.0040(12) 0.7135(5) 0.060(3) Uani 0.70(5) 1 d . . P B 1
H56A H 0.6529 0.9479 0.7269 0.090 Uiso 0.70(5) 1 calc GR . P B 1
H56B H 0.6432 1.0567 0.7205 0.090 Uiso 0.70(5) 1 calc GR . P B 1
H56C H 0.6935 1.0171 0.7217 0.090 Uiso 0.70(5) 1 calc GR . P B 1
C57 C 0.6576(7) 1.0826(11) 0.6464(7) 0.075(4) Uani 0.70(5) 1 d . . P B 1
H57A H 0.6883 1.1065 0.6547 0.113 Uiso 0.70(5) 1 calc GR . P B 1
H57B H 0.6355 1.1277 0.6532 0.113 Uiso 0.70(5) 1 calc GR . P B 1
H57C H 0.6527 1.0725 0.6177 0.113 Uiso 0.70(5) 1 calc GR . P B 1
C56A C 0.6690(15) 1.039(4) 0.7080(13) 0.071(8) Uani 0.30(5) 1 d . . P B 2
H56D H 0.6737 0.9925 0.7293 0.106 Uiso 0.30(5) 1 calc GR . P B 2
H56E H 0.6464 1.0841 0.7135 0.106 Uiso 0.30(5) 1 calc GR . P B 2
H56F H 0.6976 1.0704 0.7062 0.106 Uiso 0.30(5) 1 calc GR . P B 2
C57A C 0.641(2) 1.062(2) 0.6336(10) 0.072(9) Uani 0.30(5) 1 d . . P B 2
H57D H 0.6204 1.1093 0.6410 0.107 Uiso 0.30(5) 1 calc GR . P B 2
H57E H 0.6274 1.0310 0.6093 0.107 Uiso 0.30(5) 1 calc GR . P B 2
H57F H 0.6695 1.0924 0.6291 0.107 Uiso 0.30(5) 1 calc GR . P B 2
C58 C 0.53127(10) 0.5873(2) 0.73593(9) 0.0283(6) Uani 1 1 d . . . . .
C59 C 0.49523(10) 0.5157(2) 0.74199(10) 0.0339(6) Uani 1 1 d . . . . .
C60 C 0.50166(12) 0.4177(2) 0.73941(12) 0.0432(8) Uani 1 1 d . . . . .
H60 H 0.5292 0.3943 0.7326 0.052 Uiso 1 1 calc R . . . .
C61 C 0.46755(14) 0.3553(3) 0.74685(13) 0.0519(9) Uani 1 1 d . . . . .
H61 H 0.4724 0.2902 0.7455 0.062 Uiso 1 1 calc R . . . .
C62 C 0.42608(13) 0.3896(3) 0.75633(13) 0.0519(9) Uani 1 1 d . . . . .
H62 H 0.4030 0.3475 0.7610 0.062 Uiso 1 1 calc R . . . .
C63 C 0.41903(12) 0.4855(3) 0.75884(13) 0.0498(9) Uani 1 1 d . . . . .
H63 H 0.3912 0.5084 0.7651 0.060 Uiso 1 1 calc R . . . .
C64 C 0.45363(11) 0.5488(2) 0.75193(10) 0.0387(7) Uani 1 1 d . . . . .
H64 H 0.4488 0.6137 0.7540 0.046 Uiso 1 1 calc R . . . .
C65 C 0.57863(10) 0.4962(2) 0.69583(10) 0.0330(6) Uani 1 1 d . . . . .
C66 C 0.55535(11) 0.4769(2) 0.65712(10) 0.0377(7) Uani 1 1 d . . . . .
C67 C 0.57078(14) 0.4014(3) 0.63585(12) 0.0480(9) Uani 1 1 d . . . . .
H67 H 0.5558 0.3876 0.6100 0.058 Uiso 1 1 calc R . . . .
C68 C 0.60802(14) 0.3464(3) 0.65250(13) 0.0528(10) Uani 1 1 d . . . . .
H68 H 0.6177 0.2960 0.6380 0.063 Uiso 1 1 calc R . . . .
C69 C 0.63054(13) 0.3666(3) 0.69045(13) 0.0511(9) Uani 1 1 d . . . . .
H69 H 0.6555 0.3291 0.7014 0.061 Uiso 1 1 calc R . . . .
C70 C 0.61714(12) 0.4414(2) 0.71296(11) 0.0414(7) Uani 1 1 d . . . . .
C71 C 0.51425(13) 0.5342(3) 0.63711(11) 0.0462(8) Uani 1 1 d . . . . .
H71 H 0.5092 0.5864 0.6553 0.055 Uiso 1 1 calc R . . . .
C72 C 0.47051(15) 0.4729(4) 0.63070(15) 0.0697(13) Uani 1 1 d . . . . .
H72A H 0.4752 0.4196 0.6139 0.105 Uiso 1 1 calc GR . . . .
H72B H 0.4450 0.5100 0.6178 0.105 Uiso 1 1 calc GR . . . .
H72C H 0.4640 0.4507 0.6563 0.105 Uiso 1 1 calc GR . . . .
C73 C 0.52208(16) 0.5770(3) 0.59696(12) 0.0613(11) Uani 1 1 d . . . . .
H73A H 0.5496 0.6152 0.6010 0.092 Uiso 1 1 calc GR . . . .
H73B H 0.4961 0.6158 0.5864 0.092 Uiso 1 1 calc GR . . . .
H73C H 0.5256 0.5271 0.5782 0.092 Uiso 1 1 calc GR . . . .
C74 C 0.64220(13) 0.4627(3) 0.75513(12) 0.0525(9) Uani 1 1 d . . . . .
H74 H 0.6380 0.5304 0.7601 0.063 Uiso 1 1 calc R . . . .
C75 C 0.69386(16) 0.4446(4) 0.75962(16) 0.0775(14) Uani 1 1 d . . . . .
H75A H 0.6994 0.3776 0.7589 0.116 Uiso 1 1 calc GR . . . .
H75B H 0.7086 0.4700 0.7849 0.116 Uiso 1 1 calc GR . . . .
H75C H 0.7062 0.4748 0.7379 0.116 Uiso 1 1 calc GR . . . .
C76 C 0.62197(19) 0.4091(5) 0.78707(16) 0.098(2) Uani 1 1 d . . . . .
H76A H 0.5901 0.4263 0.7861 0.148 Uiso 1 1 calc GR . . . .
H76B H 0.6387 0.4245 0.8132 0.148 Uiso 1 1 calc GR . . . .
H76C H 0.6242 0.3422 0.7824 0.148 Uiso 1 1 calc GR . . . .
C77 C 0.61403(10) 0.7471(2) 0.79521(9) 0.0312(6) Uani 1 1 d . . . . .
C78 C 0.69913(11) 0.7420(3) 0.79292(11) 0.0401(7) Uani 1 1 d . . . . .
H78 H 0.7041 0.6967 0.8153 0.048 Uiso 1 1 calc R . . . .
C79 C 0.72746(12) 0.7120(3) 0.76075(13) 0.0586(11) Uani 1 1 d . . . . .
H79A H 0.7180 0.6498 0.7511 0.088 Uiso 1 1 calc GR . . . .
H79B H 0.7596 0.7110 0.7720 0.088 Uiso 1 1 calc GR . . . .
H79C H 0.7227 0.7563 0.7387 0.088 Uiso 1 1 calc GR . . . .
C80 C 0.71339(14) 0.8409(3) 0.80858(13) 0.0567(10) Uani 1 1 d . . . . .
H80A H 0.7118 0.8841 0.7863 0.085 Uiso 1 1 calc GR . . . .
H80B H 0.7445 0.8390 0.8227 0.085 Uiso 1 1 calc GR . . . .
H80C H 0.6929 0.8618 0.8266 0.085 Uiso 1 1 calc GR . . . .
C81 C 0.64069(13) 0.7181(3) 0.86854(11) 0.0492(9) Uani 1 1 d . . . . .
H81 H 0.6695 0.7525 0.8673 0.059 Uiso 1 1 calc R . . . .
C82 C 0.65033(15) 0.6122(3) 0.86827(15) 0.0694(13) Uani 1 1 d . . . . .
H82A H 0.6227 0.5780 0.8713 0.104 Uiso 1 1 calc GR . . . .
H82B H 0.6743 0.5967 0.8902 0.104 Uiso 1 1 calc GR . . . .
H82C H 0.6601 0.5950 0.8432 0.104 Uiso 1 1 calc GR . . . .
C83 C 0.62207(17) 0.7476(5) 0.90663(13) 0.0852(18) Uani 1 1 d . . . . .
H83A H 0.6180 0.8151 0.9067 0.128 Uiso 1 1 calc GR . . . .
H83B H 0.6436 0.7292 0.9299 0.128 Uiso 1 1 calc GR . . . .
H83C H 0.5929 0.7170 0.9074 0.128 Uiso 1 1 calc GR . . . .
C84 C 0.22890(11) 0.7078(2) 0.59342(10) 0.0340(6) Uani 1 1 d . . . . .
C85 C 0.17758(11) 0.7183(3) 0.58550(10) 0.0389(7) Uani 1 1 d . . . . .
C86 C 0.15908(13) 0.7693(3) 0.55116(13) 0.0560(10) Uani 1 1 d . . . . .
H86 H 0.1786 0.7960 0.5348 0.067 Uiso 1 1 calc R . . . .
C87 C 0.11157(15) 0.7801(4) 0.54138(15) 0.0727(14) Uani 1 1 d . . . . .
H87 H 0.0994 0.8159 0.5190 0.087 Uiso 1 1 calc R . . . .
C88 C 0.08253(14) 0.7380(4) 0.56461(14) 0.0728(14) Uani 1 1 d . . . . .
H88 H 0.0507 0.7453 0.5579 0.087 Uiso 1 1 calc R . . . .
C89 C 0.10033(13) 0.6852(4) 0.59775(12) 0.0598(11) Uani 1 1 d . . . . .
H89 H 0.0804 0.6558 0.6131 0.072 Uiso 1 1 calc R . . . .
C90 C 0.14787(12) 0.6752(3) 0.60855(11) 0.0468(8) Uani 1 1 d . . . . .
H90 H 0.1597 0.6397 0.6312 0.056 Uiso 1 1 calc R . . . .
C91 C 0.23702(10) 0.7057(2) 0.66561(9) 0.0332(6) Uani 1 1 d . . . . .
C92 C 0.23592(11) 0.6258(2) 0.69079(9) 0.0360(7) Uani 1 1 d . . . . .
C93 C 0.21702(12) 0.6357(3) 0.72636(10) 0.0435(8) Uani 1 1 d . . . . .
H93 H 0.2155 0.5830 0.7428 0.052 Uiso 1 1 calc R . . . .
C94 C 0.20050(13) 0.7219(3) 0.73780(11) 0.0494(9) Uani 1 1 d . . . . .
H94 H 0.1874 0.7267 0.7613 0.059 Uiso 1 1 calc R . . . .
C95 C 0.20363(12) 0.8005(3) 0.71410(11) 0.0474(9) Uani 1 1 d . . . . .
H95 H 0.1932 0.8587 0.7222 0.057 Uiso 1 1 calc R . . . .
C96 C 0.22223(11) 0.7946(3) 0.67805(10) 0.0396(7) Uani 1 1 d . . . . .
C97 C 0.25536(12) 0.5307(3) 0.68114(10) 0.0408(7) Uani 1 1 d . . . . .
H97 H 0.2610 0.5326 0.6531 0.049 Uiso 1 1 calc R . . . .
C98 C 0.30172(14) 0.5148(3) 0.70804(12) 0.0550(10) Uani 1 1 d . . . . .
H98A H 0.3230 0.5635 0.7030 0.082 Uiso 1 1 calc GR . . . .
H98B H 0.3138 0.4539 0.7022 0.082 Uiso 1 1 calc GR . . . .
H98C H 0.2974 0.5170 0.7359 0.082 Uiso 1 1 calc GR . . . .
C99 C 0.22314(16) 0.4478(3) 0.68526(14) 0.0613(11) Uani 1 1 d . . . . .
H99A H 0.2191 0.4411 0.7130 0.092 Uiso 1 1 calc GR . . . .
H99B H 0.2363 0.3906 0.6764 0.092 Uiso 1 1 calc GR . . . .
H99C H 0.1937 0.4593 0.6690 0.092 Uiso 1 1 calc GR . . . .
C100 C 0.22530(14) 0.8852(3) 0.65442(12) 0.0517(9) Uani 1 1 d . . . . .
H100 H 0.2390 0.8700 0.6303 0.062 Uiso 1 1 calc R . . . .
C101 C 0.17785(18) 0.9292(3) 0.64090(15) 0.0725(13) Uani 1 1 d . . . . .
H10A H 0.1581 0.8837 0.6255 0.109 Uiso 1 1 calc GR . . . .
H10B H 0.1811 0.9840 0.6245 0.109 Uiso 1 1 calc GR . . . .
H10C H 0.1645 0.9477 0.6642 0.109 Uiso 1 1 calc GR . . . .
C102 C 0.25620(16) 0.9580(3) 0.67916(15) 0.0636(12) Uani 1 1 d . . . . .
H10D H 0.2422 0.9772 0.7020 0.095 Uiso 1 1 calc GR . . . .
H10E H 0.2599 1.0124 0.6627 0.095 Uiso 1 1 calc GR . . . .
H10F H 0.2859 0.9303 0.6883 0.095 Uiso 1 1 calc GR . . . .
C103 C 0.32197(10) 0.4686(2) 0.60303(9) 0.0328(6) Uani 1 1 d . . . . .
C104 C 0.32652(11) 0.3689(2) 0.61806(10) 0.0375(7) Uani 1 1 d . . . . .
C105 C 0.36385(13) 0.3481(3) 0.64744(11) 0.0462(8) Uani 1 1 d . . . . .
H105 H 0.3848 0.3956 0.6568 0.055 Uiso 1 1 calc R . . . .
C106 C 0.37011(16) 0.2571(3) 0.66294(13) 0.0581(10) Uani 1 1 d . . . . .
H106 H 0.3958 0.2434 0.6820 0.070 Uiso 1 1 calc R . . . .
C107 C 0.33847(17) 0.1868(3) 0.65026(13) 0.0608(11) Uani 1 1 d . . . . .
H107 H 0.3426 0.1258 0.6608 0.073 Uiso 1 1 calc R . . . .
C108 C 0.30071(15) 0.2076(3) 0.62192(14) 0.0560(10) Uani 1 1 d . . . . .
H108 H 0.2789 0.1607 0.6138 0.067 Uiso 1 1 calc R . . . .
C109 C 0.29478(13) 0.2976(3) 0.60531(12) 0.0471(8) Uani 1 1 d . . . . .
H109 H 0.2696 0.3104 0.5856 0.057 Uiso 1 1 calc R . . . .
C110 C 0.28424(12) 0.4348(2) 0.53570(10) 0.0388(7) Uani 1 1 d . . . . .
C111 C 0.23638(13) 0.4269(3) 0.52111(11) 0.0453(8) Uani 1 1 d . . . . .
C112 C 0.22246(15) 0.3618(3) 0.49027(13) 0.0624(11) Uani 1 1 d . . . . .
H112 H 0.1911 0.3546 0.4808 0.075 Uiso 1 1 calc R . . . .
C113 C 0.25380(17) 0.3081(4) 0.47361(15) 0.0718(14) Uani 1 1 d . . . . .
H113 H 0.2436 0.2641 0.4536 0.086 Uiso 1 1 calc R . . . .
C114 C 0.30040(16) 0.3196(3) 0.48667(14) 0.0627(11) Uani 1 1 d . . . . .
H114 H 0.3214 0.2844 0.4746 0.075 Uiso 1 1 calc R . . . .
C115 C 0.31679(13) 0.3828(3) 0.51762(11) 0.0468(8) Uani 1 1 d . . . . .
C116 C 0.20074(13) 0.4831(3) 0.53972(12) 0.0529(9) Uani 1 1 d . . . . .
H116 H 0.2161 0.5407 0.5513 0.064 Uiso 1 1 calc R . . . .
C117 C 0.15932(16) 0.5147(4) 0.50965(15) 0.0731(13) Uani 1 1 d . . . . .
H11A H 0.1699 0.5478 0.4877 0.110 Uiso 1 1 calc GR . . . .
H11B H 0.1403 0.5561 0.5228 0.110 Uiso 1 1 calc GR . . . .
H11C H 0.1417 0.4602 0.4994 0.110 Uiso 1 1 calc GR . . . .
C118 C 0.18451(19) 0.4297(5) 0.57397(16) 0.0897(18) Uani 1 1 d . . . . .
H11D H 0.1691 0.3726 0.5638 0.134 Uiso 1 1 calc GR . . . .
H11E H 0.1635 0.4687 0.5861 0.134 Uiso 1 1 calc GR . . . .
H11F H 0.2106 0.4140 0.5938 0.134 Uiso 1 1 calc GR . . . .
C119 C 0.36852(13) 0.3949(3) 0.52946(12) 0.0518(9) Uani 1 1 d . . . . .
H119 H 0.3737 0.4410 0.5516 0.062 Uiso 1 1 calc R . . . .
C120 C 0.39248(15) 0.3025(3) 0.54444(14) 0.0641(11) Uani 1 1 d . . . . .
H12A H 0.3773 0.2758 0.5653 0.096 Uiso 1 1 calc GR . . . .
H12B H 0.4243 0.3151 0.5550 0.096 Uiso 1 1 calc GR . . . .
H12C H 0.3909 0.2584 0.5224 0.096 Uiso 1 1 calc GR . . . .
C121 C 0.39029(16) 0.4347(4) 0.49440(15) 0.0674(12) Uani 1 1 d . . . . .
H12D H 0.3874 0.3891 0.4729 0.101 Uiso 1 1 calc GR . . . .
H12E H 0.4224 0.4477 0.5033 0.101 Uiso 1 1 calc GR . . . .
H12F H 0.3748 0.4922 0.4849 0.101 Uiso 1 1 calc GR . . . .
C122 C 0.37569(11) 0.7118(2) 0.53380(10) 0.0380(7) Uani 1 1 d . . . . .
C123 C 0.40972(11) 0.7318(3) 0.50545(10) 0.0378(7) Uani 1 1 d . . . . .
C124 C 0.44519(12) 0.6672(3) 0.50435(11) 0.0470(8) Uani 1 1 d . . . . .
H124 H 0.4470 0.6137 0.5208 0.056 Uiso 1 1 calc R . . . .
C125 C 0.47785(13) 0.6809(3) 0.47925(13) 0.0562(10) Uani 1 1 d . . . . .
H125 H 0.5013 0.6366 0.4789 0.067 Uiso 1 1 calc R . . . .
C126 C 0.47594(14) 0.7595(3) 0.45480(12) 0.0554(10) Uani 1 1 d . . . . .
H126 H 0.4982 0.7686 0.4381 0.066 Uiso 1 1 calc R . . . .
C127 C 0.44115(13) 0.8244(3) 0.45520(11) 0.0534(10) Uani 1 1 d . . . . .
H127 H 0.4397 0.8772 0.4385 0.064 Uiso 1 1 calc R . . . .
C128 C 0.40795(13) 0.8120(3) 0.48044(11) 0.0486(9) Uani 1 1 d . . . . .
H128 H 0.3847 0.8567 0.4807 0.058 Uiso 1 1 calc R . . . .
C129 C 0.31409(13) 0.8196(3) 0.50577(12) 0.0537(8) Uani 1 1 d . U . . .
C130 C 0.31314(18) 0.9154(4) 0.51664(15) 0.0743(5) Uani 1 1 d . U . . .
C131 C 0.29091(18) 0.9794(4) 0.48826(15) 0.0743(5) Uani 1 1 d . U . . .
H131 H 0.2899 1.0435 0.4946 0.089 Uiso 1 1 calc R . . . .
C132 C 0.27087(18) 0.9483(4) 0.45144(15) 0.0743(5) Uani 1 1 d . U . . .
H132 H 0.2570 0.9921 0.4327 0.089 Uiso 1 1 calc R . . . .
C133 C 0.27044(18) 0.8539(4) 0.44093(16) 0.0743(5) Uani 1 1 d . U . . .
H133 H 0.2557 0.8346 0.4157 0.089 Uiso 1 1 calc R . . . .
C134 C 0.29205(19) 0.7879(4) 0.46805(15) 0.0743(5) Uani 1 1 d . U . . .
C135 C 0.33627(19) 0.9459(4) 0.55861(15) 0.0743(5) Uani 1 1 d D . . . .
C136 C 0.2906(7) 0.9938(11) 0.5765(4) 0.111(4) Uani 0.485(8) 1 d . . P C 1
H13A H 0.2871 1.0588 0.5681 0.166 Uiso 0.485(8) 1 calc GR . P C 1
H13B H 0.2956 0.9907 0.6054 0.166 Uiso 0.485(8) 1 calc GR . P C 1
H13C H 0.2631 0.9591 0.5661 0.166 Uiso 0.485(8) 1 calc GR . P C 1
C137 C 0.3677(6) 1.0355(11) 0.5600(4) 0.105(3) Uani 0.485(8) 1 d . . P C 1
H13D H 0.3923 1.0239 0.5447 0.157 Uiso 0.485(8) 1 calc GR . P C 1
H13E H 0.3804 1.0491 0.5875 0.157 Uiso 0.485(8) 1 calc GR . P C 1
H13F H 0.3497 1.0886 0.5487 0.157 Uiso 0.485(8) 1 calc GR . P C 1
C13A C 0.3092(6) 0.9434(10) 0.5910(4) 0.111(4) Uani 0.515(8) 1 d D . P C 2
H13G H 0.2772 0.9521 0.5802 0.166 Uiso 0.515(8) 1 calc GR . P C 2
H13H H 0.3191 0.9933 0.6098 0.166 Uiso 0.515(8) 1 calc GR . P C 2
H13I H 0.3133 0.8832 0.6044 0.166 Uiso 0.515(8) 1 calc GR . P C 2
C13B C 0.3843(4) 0.9643(11) 0.5663(4) 0.105(3) Uani 0.515(8) 1 d D . P C 2
H13J H 0.4010 0.9061 0.5647 0.157 Uiso 0.515(8) 1 calc GR . P C 2
H13K H 0.3922 0.9911 0.5927 0.157 Uiso 0.515(8) 1 calc GR . P C 2
H13L H 0.3923 1.0082 0.5465 0.157 Uiso 0.515(8) 1 calc GR . P C 2
C138 C 0.29097(17) 0.6840(4) 0.45635(15) 0.0712(13) Uani 1 1 d . . . . .
H138 H 0.3096 0.6502 0.4787 0.085 Uiso 1 1 calc R . . . .
C139 C 0.3129(3) 0.6658(6) 0.4199(2) 0.127(3) Uani 1 1 d . . . . .
H13M H 0.2965 0.6998 0.3974 0.190 Uiso 1 1 calc GR . . . .
H13N H 0.3120 0.5991 0.4141 0.190 Uiso 1 1 calc GR . . . .
H13O H 0.3445 0.6868 0.4247 0.190 Uiso 1 1 calc GR . . . .
C140 C 0.2427(2) 0.6433(5) 0.4526(2) 0.111(2) Uani 1 1 d . . . . .
H14B H 0.2303 0.6548 0.4771 0.167 Uiso 1 1 calc GR . . . .
H14C H 0.2437 0.5762 0.4479 0.167 Uiso 1 1 calc GR . . . .
H14D H 0.2233 0.6729 0.4304 0.167 Uiso 1 1 calc GR . . . .
C141 C 0.3565(3) 0.7706(8) 0.6757(3) 0.062(2) Uiso 0.554(15) 1 d . . P D 1
H14E H 0.3542 0.7167 0.6932 0.074 Uiso 0.554(15) 1 calc R . P D 1
H14F H 0.3276 0.8053 0.6725 0.074 Uiso 0.554(15) 1 calc R . P D 1
C142 C 0.3959(3) 0.8338(7) 0.6930(3) 0.057(2) Uiso 0.554(15) 1 d . . P D 1
H14G H 0.3972 0.8434 0.7218 0.068 Uiso 0.554(15) 1 calc R . P D 1
H14H H 0.3951 0.8945 0.6793 0.068 Uiso 0.554(15) 1 calc R . P D 1
C143 C 0.4349(3) 0.7702(7) 0.6830(3) 0.056(2) Uiso 0.554(15) 1 d . . P D 1
H14I H 0.4588 0.8080 0.6736 0.067 Uiso 0.554(15) 1 calc R . P D 1
H14J H 0.4486 0.7351 0.7068 0.067 Uiso 0.554(15) 1 calc R . P D 1
C144 C 0.4143(3) 0.7061(7) 0.6518(3) 0.058(2) Uiso 0.554(15) 1 d . . P D 1
H14K H 0.4134 0.6424 0.6625 0.070 Uiso 0.554(15) 1 calc R . P D 1
H14L H 0.4325 0.7050 0.6299 0.070 Uiso 0.554(15) 1 calc R . P D 1
C14A C 0.3537(3) 0.8079(8) 0.6659(3) 0.045(2) Uiso 0.446(15) 1 d . . P D 2
H14M H 0.3397 0.7763 0.6867 0.054 Uiso 0.446(15) 1 calc R . P D 2
H14N H 0.3322 0.8546 0.6526 0.054 Uiso 0.446(15) 1 calc R . P D 2
C14B C 0.3994(5) 0.8535(11) 0.6833(5) 0.074(4) Uiso 0.446(15) 1 d . . P D 2
H14O H 0.3999 0.9186 0.6740 0.089 Uiso 0.446(15) 1 calc R . P D 2
H14P H 0.4024 0.8542 0.7125 0.089 Uiso 0.446(15) 1 calc R . P D 2
C14C C 0.4346(5) 0.8058(13) 0.6720(5) 0.087(4) Uiso 0.446(15) 1 d . . P D 2
H14Q H 0.4493 0.7672 0.6943 0.104 Uiso 0.446(15) 1 calc R . P D 2
H14R H 0.4574 0.8501 0.6648 0.104 Uiso 0.446(15) 1 calc R . P D 2
C14D C 0.4185(3) 0.7462(9) 0.6382(3) 0.057(3) Uiso 0.446(15) 1 d . . P D 2
H14S H 0.4326 0.6838 0.6417 0.068 Uiso 0.446(15) 1 calc R . P D 2
H14T H 0.4259 0.7738 0.6134 0.068 Uiso 0.446(15) 1 calc R . P D 2
C151 C 0.0758(6) 0.2716(11) 0.4677(5) 0.187(3) Uiso 0.699(6) 1 d . . P E 1
H15G H 0.0884 0.3092 0.4481 0.281 Uiso 0.699(6) 1 calc GR . P E 1
H15H H 0.0745 0.3088 0.4915 0.281 Uiso 0.699(6) 1 calc GR . P E 1
H15I H 0.0452 0.2512 0.4566 0.281 Uiso 0.699(6) 1 calc GR . P E 1
C14E C 0.1358(10) 0.192(2) 0.5083(7) 0.187(3) Uiso 0.301(6) 1 d . . P E 2
H14U H 0.1469 0.2322 0.5297 0.225 Uiso 0.301(6) 1 calc R . P E 2
C14F C 0.1010(10) 0.2234(15) 0.4782(10) 0.187(3) Uiso 0.301(6) 1 d G . P E 2
H14V H 0.0889 0.2841 0.4795 0.225 Uiso 0.301(6) 1 calc R . P E 2
C14G C 0.0844(8) 0.164(2) 0.4463(8) 0.187(3) Uiso 0.301(6) 1 d G . P E 2
H14W H 0.0612 0.1846 0.4262 0.225 Uiso 0.301(6) 1 calc R . P E 2
C14H C 0.1025(10) 0.073(2) 0.4444(7) 0.187(3) Uiso 0.301(6) 1 d G . P E 2
H14X H 0.0914 0.0331 0.4231 0.225 Uiso 0.301(6) 1 calc R . P E 2
C14I C 0.1373(10) 0.0419(15) 0.4745(10) 0.187(3) Uiso 0.301(6) 1 d G . P E 2
H14Y H 0.1494 -0.0188 0.4733 0.225 Uiso 0.301(6) 1 calc R . P E 2
C14J C 0.1539(8) 0.102(2) 0.5065(8) 0.187(3) Uiso 0.301(6) 1 d DG . P E 2
C14K C 0.1910(11) 0.056(3) 0.5348(10) 0.187(3) Uiso 0.301(6) 1 d D . P E 2
H14Z H 0.2176 0.0964 0.5392 0.281 Uiso 0.301(6) 1 calc GR . P E 2
H H 0.1994 -0.0034 0.5235 0.281 Uiso 0.301(6) 1 calc GR . P E 2
HA H 0.1803 0.0437 0.5600 0.281 Uiso 0.301(6) 1 calc GR . P E 2
C145 C 0.1053(4) 0.1880(7) 0.4782(4) 0.187(3) Uiso 0.699(6) 1 d . . P E 1
C146 C 0.1299(4) 0.1567(9) 0.4484(3) 0.187(3) Uiso 0.699(6) 1 d G . P E 1
H146 H 0.1279 0.1896 0.4241 0.225 Uiso 0.699(6) 1 calc R . P E 1
C147 C 0.1575(4) 0.0763(9) 0.4548(3) 0.187(3) Uiso 0.699(6) 1 d G . P E 1
H147 H 0.1740 0.0554 0.4348 0.225 Uiso 0.699(6) 1 calc R . P E 1
C148 C 0.1605(3) 0.0272(7) 0.4910(4) 0.187(3) Uiso 0.699(6) 1 d G . P E 1
H148 H 0.1790 -0.0266 0.4953 0.225 Uiso 0.699(6) 1 calc R . P E 1
C149 C 0.1359(4) 0.0584(9) 0.5209(3) 0.187(3) Uiso 0.699(6) 1 d G . P E 1
H149 H 0.1379 0.0255 0.5451 0.225 Uiso 0.699(6) 1 calc R . P E 1
C150 C 0.1083(4) 0.1388(10) 0.5145(3) 0.187(3) Uiso 0.699(6) 1 d G . P E 1
H150 H 0.0918 0.1598 0.5344 0.225 Uiso 0.699(6) 1 calc R . P E 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 Yb2 3.2583(2) . ?
Yb1 O2 2.244(2) . ?
Yb1 O3 2.283(2) . ?
Yb1 O4 2.409(2) . ?
Yb1 N3 2.364(2) . ?
Yb1 N4 2.386(2) . ?
Yb1 N8 2.237(3) . ?
Yb1 C39 2.730(3) . ?
Yb1 C58 2.827(3) . ?
Yb1 C77 2.370(3) . ?
Yb2 O1 2.274(2) . ?
Yb2 O2 2.392(2) . ?
Yb2 O4 2.251(2) . ?
Yb2 N1 2.373(3) . ?
Yb2 N2 2.400(3) . ?
Yb2 N9 2.235(3) . ?
Yb2 C1 2.731(3) . ?
Yb2 C20 2.828(3) . ?
Yb2 C77 2.366(3) . ?
Yb3 O5 2.202(2) . ?
Yb3 O6 2.237(2) . ?
Yb3 O7 2.307(2) . ?
Yb3 O8 2.317(2) . ?
Yb3 N5 2.523(3) . ?
Yb3 N6 2.380(3) . ?
Yb3 N7 2.341(3) . ?
Yb3 C84 2.756(3) . ?
Yb3 C103 2.711(3) . ?
Yb3 C122 2.745(3) . ?
O1 C1 1.290(4) . ?
O2 C20 1.310(3) . ?
O3 C39 1.292(4) . ?
O4 C58 1.308(3) . ?
O5 C84 1.298(4) . ?
O6 C103 1.293(4) . ?
O7 C122 1.288(4) . ?
O8 C141 1.447(9) . ?
O8 C144 1.480(8) . ?
O8 C14A 1.461(9) . ?
O8 C14D 1.508(10) . ?
N1 C1 1.315(4) . ?
N1 C8 1.427(4) . ?
N2 C20 1.299(4) . ?
N2 C27 1.435(4) . ?
N3 C39 1.326(4) . ?
N3 C46 1.424(4) . ?
N4 C58 1.299(4) . ?
N4 C65 1.435(4) . ?
N5 C84 1.314(4) . ?
N5 C91 1.438(4) . ?
N6 C103 1.319(4) . ?
N6 C110 1.425(4) . ?
N7 C122 1.306(4) . ?
N7 C129 1.428(5) . ?
N8 C77 1.332(4) . ?
N8 C78 1.478(4) . ?
N9 C77 1.326(4) . ?
N9 C81 1.479(4) . ?
C1 C2 1.500(4) . ?
C2 C3 1.384(5) . ?
C2 C7 1.381(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.394(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.371(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.359(7) . ?
C6 H6 0.9300 . ?
C6 C7 1.398(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.398(5) . ?
C8 C13 1.404(5) . ?
C9 C10 1.382(6) . ?
C9 C14 1.528(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.376(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.367(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.393(5) . ?
C13 C17 1.516(5) . ?
C14 H14 0.9800 . ?
C14 H14A 0.9800 . ?
C14 C15 1.71(2) . ?
C14 C16 1.623(14) . ?
C14 C15A 1.368(13) . ?
C14 C16A 1.450(17) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C15A H15D 0.9600 . ?
C15A H15E 0.9600 . ?
C15A H15F 0.9600 . ?
C16A H16D 0.9600 . ?
C16A H16E 0.9600 . ?
C16A H16F 0.9600 . ?
C17 H17 0.9800 . ?
C17 C18 1.505(6) . ?
C17 C19 1.514(6) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.497(4) . ?
C21 C22 1.387(5) . ?
C21 C26 1.389(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.391(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.369(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.372(6) . ?
C25 H25 0.9300 . ?
C25 C26 1.377(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.400(4) . ?
C27 C32 1.411(5) . ?
C28 C29 1.396(5) . ?
C28 C33 1.517(5) . ?
C29 H29 0.9300 . ?
C29 C30 1.371(6) . ?
C30 H30 0.9300 . ?
C30 C31 1.373(6) . ?
C31 H31 0.9300 . ?
C31 C32 1.385(5) . ?
C32 C36 1.530(5) . ?
C33 H33 0.9800 . ?
C33 C34 1.530(5) . ?
C33 C35 1.530(5) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36 0.9800 . ?
C36 C37 1.517(6) . ?
C36 C38 1.488(7) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 C40 1.500(4) . ?
C40 C41 1.385(5) . ?
C40 C45 1.393(5) . ?
C41 H41 0.9300 . ?
C41 C42 1.395(5) . ?
C42 H42 0.9300 . ?
C42 C43 1.374(6) . ?
C43 H43 0.9300 . ?
C43 C44 1.372(6) . ?
C44 H44 0.9300 . ?
C44 C45 1.384(5) . ?
C45 H45 0.9300 . ?
C46 C47 1.407(5) . ?
C46 C51 1.402(5) . ?
C47 C48 1.395(5) . ?
C47 C52 1.519(5) . ?
C48 H48 0.9300 . ?
C48 C49 1.382(6) . ?
C49 H49 0.9300 . ?
C49 C50 1.374(6) . ?
C50 H50 0.9300 . ?
C50 C51 1.396(5) . ?
C51 C55 1.513(5) . ?
C52 H52 0.9800 . ?
C52 C53 1.528(5) . ?
C52 C54 1.518(6) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 H55 0.9800 . ?
C55 H55A 0.9800 . ?
C55 C56 1.525(17) . ?
C55 C57 1.530(13) . ?
C55 C56A 1.53(4) . ?
C55 C57A 1.55(3) . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C56A H56D 0.9600 . ?
C56A H56E 0.9600 . ?
C56A H56F 0.9600 . ?
C57A H57D 0.9600 . ?
C57A H57E 0.9600 . ?
C57A H57F 0.9600 . ?
C58 C59 1.496(4) . ?
C59 C60 1.399(5) . ?
C59 C64 1.390(4) . ?
C60 H60 0.9300 . ?
C60 C61 1.382(5) . ?
C61 H61 0.9300 . ?
C61 C62 1.387(5) . ?
C62 H62 0.9300 . ?
C62 C63 1.372(6) . ?
C63 H63 0.9300 . ?
C63 C64 1.395(5) . ?
C64 H64 0.9300 . ?
C65 C66 1.398(5) . ?
C65 C70 1.414(5) . ?
C66 C67 1.395(5) . ?
C66 C71 1.518(5) . ?
C67 H67 0.9300 . ?
C67 C68 1.384(6) . ?
C68 H68 0.9300 . ?
C68 C69 1.371(6) . ?
C69 H69 0.9300 . ?
C69 C70 1.388(5) . ?
C70 C74 1.520(5) . ?
C71 H71 0.9800 . ?
C71 C72 1.532(5) . ?
C71 C73 1.524(6) . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
C74 H74 0.9800 . ?
C74 C75 1.518(6) . ?
C74 C76 1.503(7) . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C78 H78 0.9800 . ?
C78 C79 1.516(5) . ?
C78 C80 1.526(5) . ?
C79 H79A 0.9600 . ?
C79 H79B 0.9600 . ?
C79 H79C 0.9600 . ?
C80 H80A 0.9600 . ?
C80 H80B 0.9600 . ?
C80 H80C 0.9600 . ?
C81 H81 0.9800 . ?
C81 C82 1.520(6) . ?
C81 C83 1.520(6) . ?
C82 H82A 0.9600 . ?
C82 H82B 0.9600 . ?
C82 H82C 0.9600 . ?
C83 H83A 0.9600 . ?
C83 H83B 0.9600 . ?
C83 H83C 0.9600 . ?
C84 C85 1.492(4) . ?
C85 C86 1.395(5) . ?
C85 C90 1.388(5) . ?
C86 H86 0.9300 . ?
C86 C87 1.388(6) . ?
C87 H87 0.9300 . ?
C87 C88 1.371(7) . ?
C88 H88 0.9300 . ?
C88 C89 1.373(7) . ?
C89 H89 0.9300 . ?
C89 C90 1.391(5) . ?
C90 H90 0.9300 . ?
C91 C92 1.411(5) . ?
C91 C96 1.410(5) . ?
C92 C93 1.396(4) . ?
C92 C97 1.510(5) . ?
C93 H93 0.9300 . ?
C93 C94 1.384(5) . ?
C94 H94 0.9300 . ?
C94 C95 1.374(6) . ?
C95 H95 0.9300 . ?
C95 C96 1.401(5) . ?
C96 C100 1.513(5) . ?
C97 H97 0.9800 . ?
C97 C98 1.528(5) . ?
C97 C99 1.521(5) . ?
C98 H98A 0.9600 . ?
C98 H98B 0.9600 . ?
C98 H98C 0.9600 . ?
C99 H99A 0.9600 . ?
C99 H99B 0.9600 . ?
C99 H99C 0.9600 . ?
C100 H100 0.9800 . ?
C100 C101 1.526(6) . ?
C100 C102 1.527(6) . ?
C101 H10A 0.9600 . ?
C101 H10B 0.9600 . ?
C101 H10C 0.9600 . ?
C102 H10D 0.9600 . ?
C102 H10E 0.9600 . ?
C102 H10F 0.9600 . ?
C103 C104 1.492(5) . ?
C104 C105 1.387(5) . ?
C104 C109 1.391(5) . ?
C105 H105 0.9300 . ?
C105 C106 1.385(5) . ?
C106 H106 0.9300 . ?
C106 C107 1.379(6) . ?
C107 H107 0.9300 . ?
C107 C108 1.375(6) . ?
C108 H108 0.9300 . ?
C108 C109 1.386(5) . ?
C109 H109 0.9300 . ?
C110 C111 1.416(5) . ?
C110 C115 1.410(5) . ?
C111 C112 1.396(5) . ?
C111 C116 1.518(5) . ?
C112 H112 0.9300 . ?
C112 C113 1.372(6) . ?
C113 H113 0.9300 . ?
C113 C114 1.377(6) . ?
C114 H114 0.9300 . ?
C114 C115 1.396(5) . ?
C115 C119 1.516(5) . ?
C116 H116 0.9800 . ?
C116 C117 1.521(6) . ?
C116 C118 1.508(7) . ?
C117 H11A 0.9600 . ?
C117 H11B 0.9600 . ?
C117 H11C 0.9600 . ?
C118 H11D 0.9600 . ?
C118 H11E 0.9600 . ?
C118 H11F 0.9600 . ?
C119 H119 0.9800 . ?
C119 C120 1.528(6) . ?
C119 C121 1.526(6) . ?
C120 H12A 0.9600 . ?
C120 H12B 0.9600 . ?
C120 H12C 0.9600 . ?
C121 H12D 0.9600 . ?
C121 H12E 0.9600 . ?
C121 H12F 0.9600 . ?
C122 C123 1.504(4) . ?
C123 C124 1.386(5) . ?
C123 C128 1.403(5) . ?
C124 H124 0.9300 . ?
C124 C125 1.380(5) . ?
C125 H125 0.9300 . ?
C125 C126 1.374(6) . ?
C126 H126 0.9300 . ?
C126 C127 1.370(6) . ?
C127 H127 0.9300 . ?
C127 C128 1.393(5) . ?
C128 H128 0.9300 . ?
C129 C130 1.401(7) . ?
C129 C134 1.402(7) . ?
C130 C131 1.399(7) . ?
C130 C135 1.528(8) . ?
C131 H131 0.9300 . ?
C131 C132 1.357(7) . ?
C132 H132 0.9300 . ?
C132 C133 1.375(7) . ?
C133 H133 0.9300 . ?
C133 C134 1.385(7) . ?
C134 C138 1.516(8) . ?
C135 C136 1.688(16) . ?
C135 C137 1.558(16) . ?
C135 C13A 1.437(11) . ?
C135 C13B 1.415(12) . ?
C136 H13A 0.9600 . ?
C136 H13B 0.9600 . ?
C136 H13C 0.9600 . ?
C137 H13D 0.9600 . ?
C137 H13E 0.9600 . ?
C137 H13F 0.9600 . ?
C13A H13G 0.9600 . ?
C13A H13H 0.9600 . ?
C13A H13I 0.9600 . ?
C13B H13J 0.9600 . ?
C13B H13K 0.9600 . ?
C13B H13L 0.9600 . ?
C138 H138 0.9800 . ?
C138 C139 1.486(8) . ?
C138 C140 1.513(8) . ?
C139 H13M 0.9600 . ?
C139 H13N 0.9600 . ?
C139 H13O 0.9600 . ?
C140 H14B 0.9600 . ?
C140 H14C 0.9600 . ?
C140 H14D 0.9600 . ?
C141 H14E 0.9700 . ?
C141 H14F 0.9700 . ?
C141 C142 1.500(13) . ?
C142 H14G 0.9700 . ?
C142 H14H 0.9700 . ?
C142 C143 1.528(13) . ?
C143 H14I 0.9700 . ?
C143 H14J 0.9700 . ?
C143 C144 1.444(12) . ?
C144 H14K 0.9700 . ?
C144 H14L 0.9700 . ?
C14A H14M 0.9700 . ?
C14A H14N 0.9700 . ?
C14A C14B 1.519(17) . ?
C14B H14O 0.9700 . ?
C14B H14P 0.9700 . ?
C14B C14C 1.33(2) . ?
C14C H14Q 0.9700 . ?
C14C H14R 0.9700 . ?
C14C C14D 1.434(17) . ?
C14D H14S 0.9700 . ?
C14D H14T 0.9700 . ?
C151 H15G 0.9600 . ?
C151 H15H 0.9600 . ?
C151 H15I 0.9600 . ?
C151 C145 1.473(16) . ?
C14E H14U 0.9300 . ?
C14E C14F 1.3900 . ?
C14E C14J 1.3900 . ?
C14F H14V 0.9300 . ?
C14F C14G 1.3900 . ?
C14G H14W 0.9300 . ?
C14G C14H 1.3900 . ?
C14H H14X 0.9300 . ?
C14H C14I 1.3900 . ?
C14I H14Y 0.9300 . ?
C14I C14J 1.3900 . ?
C14J C14K 1.480(18) . ?
C14K H14Z 0.9600 . ?
C14K H 0.9600 . ?
C14K HA 0.9600 . ?
C145 C146 1.3900 . ?
C145 C150 1.3900 . ?
C146 H146 0.9300 . ?
C146 C147 1.3900 . ?
C147 H147 0.9300 . ?
C147 C148 1.3900 . ?
C148 H148 0.9300 . ?
C148 C149 1.3900 . ?
C149 H149 0.9300 . ?
C149 C150 1.3900 . ?
C150 H150 0.9300 . ?

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
O2 Yb1 Yb2 47.22(5) . . ?
O2 Yb1 O3 82.11(8) . . ?
O2 Yb1 O4 71.47(7) . . ?
O2 Yb1 N3 108.89(8) . . ?
O2 Yb1 N4 123.81(8) . . ?
O2 Yb1 C39 94.44(8) . . ?
O2 Yb1 C58 97.57(8) . . ?
O2 Yb1 C77 81.23(9) . . ?
O3 Yb1 Yb2 118.28(5) . . ?
O3 Yb1 O4 95.06(7) . . ?
O3 Yb1 N3 57.07(8) . . ?
O3 Yb1 N4 87.48(8) . . ?
O3 Yb1 C39 28.10(8) . . ?
O3 Yb1 C58 90.46(8) . . ?
O3 Yb1 C77 163.16(9) . . ?
O4 Yb1 Yb2 43.68(5) . . ?
O4 Yb1 C39 123.01(8) . . ?
O4 Yb1 C58 27.46(7) . . ?
N3 Yb1 Yb2 153.91(6) . . ?
N3 Yb1 O4 150.87(8) . . ?
N3 Yb1 N4 110.69(9) . . ?
N3 Yb1 C39 29.05(9) . . ?
N3 Yb1 C58 132.97(9) . . ?
N3 Yb1 C77 131.88(10) . . ?
N4 Yb1 Yb2 94.01(6) . . ?
N4 Yb1 O4 54.64(7) . . ?
N4 Yb1 C39 101.41(9) . . ?
N4 Yb1 C58 27.22(8) . . ?
N8 Yb1 Yb2 79.70(7) . . ?
N8 Yb1 O2 105.01(9) . . ?
N8 Yb1 O3 158.03(8) . . ?
N8 Yb1 O4 106.91(8) . . ?
N8 Yb1 N3 101.13(9) . . ?
N8 Yb1 N4 104.64(9) . . ?
N8 Yb1 C39 129.96(9) . . ?
N8 Yb1 C58 108.77(9) . . ?
N8 Yb1 C77 33.46(10) . . ?
C39 Yb1 Yb2 139.84(6) . . ?
C39 Yb1 C58 113.78(9) . . ?
C58 Yb1 Yb2 68.90(6) . . ?
C77 Yb1 Yb2 46.47(7) . . ?
C77 Yb1 O4 77.25(9) . . ?
C77 Yb1 N4 99.73(9) . . ?
C77 Yb1 C39 156.96(10) . . ?
C77 Yb1 C58 89.25(9) . . ?
O1 Yb2 Yb1 118.30(5) . . ?
O1 Yb2 O2 93.77(7) . . ?
O1 Yb2 N1 56.68(8) . . ?
O1 Yb2 N2 87.63(8) . . ?
O1 Yb2 C1 28.02(9) . . ?
O1 Yb2 C20 89.33(8) . . ?
O1 Yb2 C77 163.21(9) . . ?
O2 Yb2 Yb1 43.53(5) . . ?
O2 Yb2 N2 54.63(7) . . ?
O2 Yb2 C1 121.42(8) . . ?
O2 Yb2 C20 27.47(7) . . ?
O4 Yb2 Yb1 47.65(5) . . ?
O4 Yb2 O1 83.00(7) . . ?
O4 Yb2 O2 71.69(7) . . ?
O4 Yb2 N1 111.82(8) . . ?
O4 Yb2 N2 124.65(8) . . ?
O4 Yb2 C1 96.27(8) . . ?
O4 Yb2 C20 98.00(8) . . ?
O4 Yb2 C77 80.46(9) . . ?
N1 Yb2 Yb1 158.10(7) . . ?
N1 Yb2 O2 148.07(8) . . ?
N1 Yb2 N2 107.45(9) . . ?
N1 Yb2 C1 28.79(9) . . ?
N1 Yb2 C20 129.26(9) . . ?
N2 Yb2 Yb1 93.02(6) . . ?
N2 Yb2 C1 100.15(9) . . ?
N2 Yb2 C20 27.23(8) . . ?
N9 Yb2 Yb1 79.64(7) . . ?
N9 Yb2 O1 157.72(9) . . ?
N9 Yb2 O2 108.51(8) . . ?
N9 Yb2 O4 103.12(9) . . ?
N9 Yb2 N1 101.61(9) . . ?
N9 Yb2 N2 105.44(9) . . ?
N9 Yb2 C1 129.91(10) . . ?
N9 Yb2 C20 110.61(9) . . ?
N9 Yb2 C77 33.35(10) . . ?
C1 Yb2 Yb1 141.25(7) . . ?
C1 Yb2 C20 111.73(9) . . ?
C20 Yb2 Yb1 68.47(6) . . ?
C77 Yb2 Yb1 46.57(8) . . ?
C77 Yb2 O2 78.35(9) . . ?
C77 Yb2 N1 133.37(10) . . ?
C77 Yb2 N2 99.42(9) . . ?
C77 Yb2 C1 158.11(10) . . ?
C77 Yb2 C20 90.15(9) . . ?
O5 Yb3 O6 131.86(8) . . ?
O5 Yb3 O7 131.50(8) . . ?
O5 Yb3 O8 122.86(9) . . ?
O5 Yb3 N5 55.67(8) . . ?
O5 Yb3 N6 92.18(9) . . ?
O5 Yb3 N7 78.75(9) . . ?
O5 Yb3 C84 27.57(9) . . ?
O5 Yb3 C103 113.68(9) . . ?
O5 Yb3 C122 105.41(9) . . ?
O6 Yb3 O7 88.87(8) . . ?
O6 Yb3 O8 82.61(9) . . ?
O6 Yb3 N5 91.60(8) . . ?
O6 Yb3 N6 57.39(8) . . ?
O6 Yb3 N7 144.86(9) . . ?
O6 Yb3 C84 111.42(9) . . ?
O6 Yb3 C103 28.28(9) . . ?
O6 Yb3 C122 116.59(9) . . ?
O7 Yb3 O8 81.02(9) . . ?
O7 Yb3 N5 166.37(9) . . ?
O7 Yb3 N6 90.70(9) . . ?
O7 Yb3 N7 56.19(9) . . ?
O7 Yb3 C84 158.51(9) . . ?
O7 Yb3 C103 90.20(8) . . ?
O7 Yb3 C122 27.85(9) . . ?
O8 Yb3 N5 85.54(9) . . ?
O8 Yb3 N6 139.39(9) . . ?
O8 Yb3 N7 94.29(10) . . ?
O8 Yb3 C84 107.70(9) . . ?
O8 Yb3 C103 110.71(9) . . ?
O8 Yb3 C122 87.87(10) . . ?
N5 Yb3 C84 28.40(9) . . ?
N5 Yb3 C103 96.65(8) . . ?
N5 Yb3 C122 149.93(10) . . ?
N6 Yb3 N5 101.01(9) . . ?
N6 Yb3 C84 94.40(9) . . ?
N6 Yb3 C103 29.11(9) . . ?
N6 Yb3 C122 103.01(10) . . ?
N7 Yb3 N5 123.18(9) . . ?
N7 Yb3 N6 113.84(10) . . ?
N7 Yb3 C84 102.90(9) . . ?
N7 Yb3 C103 134.76(10) . . ?
N7 Yb3 C122 28.36(10) . . ?
C103 Yb3 C84 104.29(9) . . ?
C103 Yb3 C122 113.09(9) . . ?
C122 Yb3 C84 131.01(10) . . ?
C1 O1 Yb2 96.10(18) . . ?
Yb1 O2 Yb2 89.25(7) . . ?
C20 O2 Yb1 150.11(19) . . ?
C20 O2 Yb2 95.15(16) . . ?
C39 O3 Yb1 95.56(18) . . ?
Yb2 O4 Yb1 88.67(7) . . ?
C58 O4 Yb1 94.39(16) . . ?
C58 O4 Yb2 152.10(19) . . ?
C84 O5 Yb3 100.67(19) . . ?
C103 O6 Yb3 96.66(18) . . ?
C122 O7 Yb3 95.35(19) . . ?
C141 O8 Yb3 127.2(4) . . ?
C141 O8 C144 96.1(6) . . ?
C144 O8 Yb3 121.4(4) . . ?
C14A O8 Yb3 127.6(4) . . ?
C14A O8 C14D 107.8(5) . . ?
C14D O8 Yb3 123.4(4) . . ?
C1 N1 Yb2 90.89(19) . . ?
C1 N1 C8 127.1(3) . . ?
C8 N1 Yb2 141.1(2) . . ?
C20 N2 Yb2 95.06(18) . . ?
C20 N2 C27 122.7(3) . . ?
C27 N2 Yb2 140.76(19) . . ?
C39 N3 Yb1 90.97(17) . . ?
C39 N3 C46 125.3(3) . . ?
C46 N3 Yb1 143.5(2) . . ?
C58 N4 Yb1 95.67(18) . . ?
C58 N4 C65 126.0(3) . . ?
C65 N4 Yb1 137.35(19) . . ?
C84 N5 Yb3 85.68(18) . . ?
C84 N5 C91 121.0(3) . . ?
C91 N5 Yb3 153.3(2) . . ?
C103 N6 Yb3 89.47(19) . . ?
C103 N6 C110 122.4(3) . . ?
C110 N6 Yb3 146.4(2) . . ?
C122 N7 Yb3 93.3(2) . . ?
C122 N7 C129 125.8(3) . . ?
C129 N7 Yb3 140.1(2) . . ?
C77 N8 Yb1 78.74(17) . . ?
C77 N8 C78 125.9(3) . . ?
C78 N8 Yb1 155.3(2) . . ?
C77 N9 Yb2 78.76(17) . . ?
C77 N9 C81 125.7(3) . . ?
C81 N9 Yb2 155.2(2) . . ?
O1 C1 Yb2 55.88(14) . . ?
O1 C1 N1 115.8(3) . . ?
O1 C1 C2 115.8(3) . . ?
N1 C1 Yb2 60.33(16) . . ?
N1 C1 C2 128.4(3) . . ?
C2 C1 Yb2 169.0(2) . . ?
C3 C2 C1 116.6(3) . . ?
C7 C2 C1 125.0(3) . . ?
C7 C2 C3 118.3(3) . . ?
C2 C3 H3 119.0 . . ?
C2 C3 C4 121.9(4) . . ?
C4 C3 H3 119.0 . . ?
C3 C4 H4 120.7 . . ?
C5 C4 C3 118.5(4) . . ?
C5 C4 H4 120.7 . . ?
C4 C5 H5 119.7 . . ?
C6 C5 C4 120.6(4) . . ?
C6 C5 H5 119.7 . . ?
C5 C6 H6 119.5 . . ?
C5 C6 C7 121.0(4) . . ?
C7 C6 H6 119.5 . . ?
C2 C7 C6 119.7(4) . . ?
C2 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
C9 C8 N1 118.6(3) . . ?
C9 C8 C13 121.2(3) . . ?
C13 C8 N1 120.0(3) . . ?
C8 C9 C14 121.4(3) . . ?
C10 C9 C8 118.5(4) . . ?
C10 C9 C14 120.0(4) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 C9 121.2(4) . . ?
C11 C10 H10 119.4 . . ?
C10 C11 H11 120.1 . . ?
C12 C11 C10 119.8(4) . . ?
C12 C11 H11 120.1 . . ?
C11 C12 H12 119.1 . . ?
C11 C12 C13 121.8(4) . . ?
C13 C12 H12 119.1 . . ?
C8 C13 C17 122.2(3) . . ?
C12 C13 C8 117.5(4) . . ?
C12 C13 C17 120.3(4) . . ?
C9 C14 H14 111.3 . . ?
C9 C14 H14A 104.3 . . ?
C9 C14 C15 106.3(8) . . ?
C9 C14 C16 107.9(6) . . ?
C15 C14 H14 111.3 . . ?
C16 C14 H14 111.3 . . ?
C16 C14 C15 108.6(8) . . ?
C15A C14 C9 115.6(7) . . ?
C15A C14 H14A 104.3 . . ?
C15A C14 C16A 105.3(10) . . ?
C16A C14 C9 121.1(10) . . ?
C16A C14 H14A 104.3 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C15A H15D 109.5 . . ?
C14 C15A H15E 109.5 . . ?
C14 C15A H15F 109.5 . . ?
H15D C15A H15E 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C14 C16A H16D 109.5 . . ?
C14 C16A H16E 109.5 . . ?
C14 C16A H16F 109.5 . . ?
H16D C16A H16E 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C13 C17 H17 106.9 . . ?
C18 C17 C13 111.9(4) . . ?
C18 C17 H17 106.9 . . ?
C18 C17 C19 110.4(4) . . ?
C19 C17 C13 113.4(4) . . ?
C19 C17 H17 106.9 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O2 C20 Yb2 57.38(14) . . ?
O2 C20 C21 115.9(3) . . ?
N2 C20 Yb2 57.71(15) . . ?
N2 C20 O2 114.9(3) . . ?
N2 C20 C21 129.2(3) . . ?
C21 C20 Yb2 170.6(2) . . ?
C22 C21 C20 124.0(3) . . ?
C22 C21 C26 118.8(3) . . ?
C26 C21 C20 117.2(3) . . ?
C21 C22 H22 120.1 . . ?
C21 C22 C23 119.9(4) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 H23 119.7 . . ?
C24 C23 C22 120.5(4) . . ?
C24 C23 H23 119.7 . . ?
C23 C24 H24 120.1 . . ?
C23 C24 C25 119.9(4) . . ?
C25 C24 H24 120.1 . . ?
C24 C25 H25 119.8 . . ?
C24 C25 C26 120.3(4) . . ?
C26 C25 H25 119.8 . . ?
C21 C26 H26 119.7 . . ?
C25 C26 C21 120.6(4) . . ?
C25 C26 H26 119.7 . . ?
C28 C27 N2 120.8(3) . . ?
C28 C27 C32 121.2(3) . . ?
C32 C27 N2 117.9(3) . . ?
C27 C28 C33 122.6(3) . . ?
C29 C28 C27 117.8(3) . . ?
C29 C28 C33 119.5(3) . . ?
C28 C29 H29 119.3 . . ?
C30 C29 C28 121.4(4) . . ?
C30 C29 H29 119.3 . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 120.1(4) . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 119.3 . . ?
C30 C31 C32 121.5(4) . . ?
C32 C31 H31 119.3 . . ?
C27 C32 C36 120.9(3) . . ?
C31 C32 C27 117.9(3) . . ?
C31 C32 C36 121.1(3) . . ?
C28 C33 H33 108.0 . . ?
C28 C33 C34 112.1(3) . . ?
C28 C33 C35 111.4(3) . . ?
C34 C33 H33 108.0 . . ?
C35 C33 H33 108.0 . . ?
C35 C33 C34 109.3(3) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C32 C36 H36 107.2 . . ?
C37 C36 C32 113.9(4) . . ?
C37 C36 H36 107.2 . . ?
C38 C36 C32 111.5(4) . . ?
C38 C36 H36 107.2 . . ?
C38 C36 C37 109.5(4) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O3 C39 Yb1 56.34(15) . . ?
O3 C39 N3 116.1(3) . . ?
O3 C39 C40 115.9(3) . . ?
N3 C39 Yb1 59.97(15) . . ?
N3 C39 C40 128.0(3) . . ?
C40 C39 Yb1 169.6(2) . . ?
C41 C40 C39 125.2(3) . . ?
C41 C40 C45 118.3(3) . . ?
C45 C40 C39 116.5(3) . . ?
C40 C41 H41 119.8 . . ?
C40 C41 C42 120.4(4) . . ?
C42 C41 H41 119.8 . . ?
C41 C42 H42 119.8 . . ?
C43 C42 C41 120.3(4) . . ?
C43 C42 H42 119.8 . . ?
C42 C43 H43 120.1 . . ?
C44 C43 C42 119.9(4) . . ?
C44 C43 H43 120.1 . . ?
C43 C44 H44 119.9 . . ?
C43 C44 C45 120.1(4) . . ?
C45 C44 H44 119.9 . . ?
C40 C45 H45 119.5 . . ?
C44 C45 C40 121.0(3) . . ?
C44 C45 H45 119.5 . . ?
C47 C46 N3 118.0(3) . . ?
C51 C46 N3 120.3(3) . . ?
C51 C46 C47 121.6(3) . . ?
C46 C47 C52 120.5(3) . . ?
C48 C47 C46 118.1(3) . . ?
C48 C47 C52 121.4(3) . . ?
C47 C48 H48 119.5 . . ?
C49 C48 C47 121.1(3) . . ?
C49 C48 H48 119.5 . . ?
C48 C49 H49 120.2 . . ?
C50 C49 C48 119.6(3) . . ?
C50 C49 H49 120.2 . . ?
C49 C50 H50 118.9 . . ?
C49 C50 C51 122.2(4) . . ?
C51 C50 H50 118.9 . . ?
C46 C51 C55 122.0(3) . . ?
C50 C51 C46 117.3(3) . . ?
C50 C51 C55 120.7(3) . . ?
C47 C52 H52 107.5 . . ?
C47 C52 C53 114.3(3) . . ?
C53 C52 H52 107.5 . . ?
C54 C52 C47 110.8(3) . . ?
C54 C52 H52 107.5 . . ?
C54 C52 C53 109.0(3) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C51 C55 H55 108.2 . . ?
C51 C55 H55A 106.5 . . ?
C51 C55 C56 108.6(7) . . ?
C51 C55 C57 114.1(7) . . ?
C51 C55 C56A 114.6(15) . . ?
C51 C55 C57A 112.0(13) . . ?
C56 C55 H55 108.2 . . ?
C56 C55 C57 109.5(7) . . ?
C57 C55 H55 108.2 . . ?
C56A C55 H55A 106.5 . . ?
C56A C55 C57A 110.2(14) . . ?
C57A C55 H55A 106.5 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C55 C56A H56D 109.5 . . ?
C55 C56A H56E 109.5 . . ?
C55 C56A H56F 109.5 . . ?
H56D C56A H56E 109.5 . . ?
H56D C56A H56F 109.5 . . ?
H56E C56A H56F 109.5 . . ?
C55 C57A H57D 109.5 . . ?
C55 C57A H57E 109.5 . . ?
C55 C57A H57F 109.5 . . ?
H57D C57A H57E 109.5 . . ?
H57D C57A H57F 109.5 . . ?
H57E C57A H57F 109.5 . . ?
O4 C58 Yb1 58.15(14) . . ?
O4 C58 C59 115.4(2) . . ?
N4 C58 Yb1 57.12(15) . . ?
N4 C58 O4 115.2(2) . . ?
N4 C58 C59 129.4(3) . . ?
C59 C58 Yb1 172.5(2) . . ?
C60 C59 C58 123.6(3) . . ?
C64 C59 C58 117.9(3) . . ?
C64 C59 C60 118.5(3) . . ?
C59 C60 H60 119.7 . . ?
C61 C60 C59 120.7(3) . . ?
C61 C60 H60 119.7 . . ?
C60 C61 H61 120.0 . . ?
C60 C61 C62 120.0(3) . . ?
C62 C61 H61 120.0 . . ?
C61 C62 H62 119.9 . . ?
C63 C62 C61 120.2(3) . . ?
C63 C62 H62 119.9 . . ?
C62 C63 H63 120.0 . . ?
C62 C63 C64 120.0(3) . . ?
C64 C63 H63 120.0 . . ?
C59 C64 C63 120.6(3) . . ?
C59 C64 H64 119.7 . . ?
C63 C64 H64 119.7 . . ?
C66 C65 N4 120.8(3) . . ?
C66 C65 C70 121.1(3) . . ?
C70 C65 N4 117.8(3) . . ?
C65 C66 C71 123.3(3) . . ?
C67 C66 C65 118.3(3) . . ?
C67 C66 C71 118.5(3) . . ?
C66 C67 H67 119.4 . . ?
C68 C67 C66 121.2(4) . . ?
C68 C67 H67 119.4 . . ?
C67 C68 H68 120.1 . . ?
C69 C68 C67 119.8(3) . . ?
C69 C68 H68 120.1 . . ?
C68 C69 H69 119.1 . . ?
C68 C69 C70 121.8(4) . . ?
C70 C69 H69 119.1 . . ?
C65 C70 C74 120.8(3) . . ?
C69 C70 C65 117.9(3) . . ?
C69 C70 C74 121.3(3) . . ?
C66 C71 H71 108.0 . . ?
C66 C71 C72 110.6(3) . . ?
C66 C71 C73 112.7(3) . . ?
C72 C71 H71 108.0 . . ?
C73 C71 H71 108.0 . . ?
C73 C71 C72 109.5(3) . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C71 C73 H73A 109.5 . . ?
C71 C73 H73B 109.5 . . ?
C71 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C70 C74 H74 107.2 . . ?
C75 C74 C70 113.1(4) . . ?
C75 C74 H74 107.2 . . ?
C76 C74 C70 112.1(4) . . ?
C76 C74 H74 107.2 . . ?
C76 C74 C75 109.8(4) . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C74 C76 H76A 109.5 . . ?
C74 C76 H76B 109.5 . . ?
C74 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
Yb2 C77 Yb1 86.95(10) . . ?
N8 C77 Yb1 67.79(17) . . ?
N8 C77 Yb2 153.5(2) . . ?
N9 C77 Yb1 153.3(2) . . ?
N9 C77 Yb2 67.89(17) . . ?
N9 C77 N8 138.2(3) . . ?
N8 C78 H78 109.3 . . ?
N8 C78 C79 108.3(3) . . ?
N8 C78 C80 110.3(3) . . ?
C79 C78 H78 109.3 . . ?
C79 C78 C80 110.4(3) . . ?
C80 C78 H78 109.3 . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C78 C80 H80A 109.5 . . ?
C78 C80 H80B 109.5 . . ?
C78 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
N9 C81 H81 108.9 . . ?
N9 C81 C82 110.4(3) . . ?
N9 C81 C83 108.5(3) . . ?
C82 C81 H81 108.9 . . ?
C83 C81 H81 108.9 . . ?
C83 C81 C82 111.3(4) . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
O5 C84 Yb3 51.76(15) . . ?
O5 C84 N5 116.8(3) . . ?
O5 C84 C85 115.4(3) . . ?
N5 C84 Yb3 65.92(17) . . ?
N5 C84 C85 127.8(3) . . ?
C85 C84 Yb3 163.1(2) . . ?
C86 C85 C84 116.9(3) . . ?
C90 C85 C84 123.8(3) . . ?
C90 C85 C86 119.2(3) . . ?
C85 C86 H86 120.0 . . ?
C87 C86 C85 120.1(4) . . ?
C87 C86 H86 120.0 . . ?
C86 C87 H87 119.9 . . ?
C88 C87 C86 120.2(4) . . ?
C88 C87 H87 119.9 . . ?
C87 C88 H88 119.9 . . ?
C87 C88 C89 120.1(4) . . ?
C89 C88 H88 119.9 . . ?
C88 C89 H89 119.8 . . ?
C88 C89 C90 120.5(4) . . ?
C90 C89 H89 119.8 . . ?
C85 C90 C89 119.8(4) . . ?
C85 C90 H90 120.1 . . ?
C89 C90 H90 120.1 . . ?
C92 C91 N5 119.2(3) . . ?
C96 C91 N5 120.9(3) . . ?
C96 C91 C92 119.8(3) . . ?
C91 C92 C97 122.5(3) . . ?
C93 C92 C91 118.6(3) . . ?
C93 C92 C97 118.9(3) . . ?
C92 C93 H93 119.2 . . ?
C94 C93 C92 121.7(3) . . ?
C94 C93 H93 119.2 . . ?
C93 C94 H94 120.3 . . ?
C95 C94 C93 119.4(3) . . ?
C95 C94 H94 120.3 . . ?
C94 C95 H95 119.3 . . ?
C94 C95 C96 121.3(3) . . ?
C96 C95 H95 119.3 . . ?
C91 C96 C100 123.4(3) . . ?
C95 C96 C91 119.0(3) . . ?
C95 C96 C100 117.6(3) . . ?
C92 C97 H97 107.8 . . ?
C92 C97 C98 109.5(3) . . ?
C92 C97 C99 113.8(3) . . ?
C98 C97 H97 107.8 . . ?
C99 C97 H97 107.8 . . ?
C99 C97 C98 110.0(3) . . ?
C97 C98 H98A 109.5 . . ?
C97 C98 H98B 109.5 . . ?
C97 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C97 C99 H99A 109.5 . . ?
C97 C99 H99B 109.5 . . ?
C97 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C96 C100 H100 108.2 . . ?
C96 C100 C101 112.0(4) . . ?
C96 C100 C102 111.1(3) . . ?
C101 C100 H100 108.2 . . ?
C101 C100 C102 109.0(3) . . ?
C102 C100 H100 108.2 . . ?
C100 C101 H10A 109.5 . . ?
C100 C101 H10B 109.5 . . ?
C100 C101 H10C 109.5 . . ?
H10A C101 H10B 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
C100 C102 H10D 109.5 . . ?
C100 C102 H10E 109.5 . . ?
C100 C102 H10F 109.5 . . ?
H10D C102 H10E 109.5 . . ?
H10D C102 H10F 109.5 . . ?
H10E C102 H10F 109.5 . . ?
O6 C103 Yb3 55.06(15) . . ?
O6 C103 N6 116.5(3) . . ?
O6 C103 C104 116.4(3) . . ?
N6 C103 Yb3 61.42(17) . . ?
N6 C103 C104 127.1(3) . . ?
C104 C103 Yb3 171.2(2) . . ?
C105 C104 C103 117.4(3) . . ?
C105 C104 C109 118.9(3) . . ?
C109 C104 C103 123.7(3) . . ?
C104 C105 H105 119.8 . . ?
C106 C105 C104 120.5(4) . . ?
C106 C105 H105 119.8 . . ?
C105 C106 H106 119.8 . . ?
C107 C106 C105 120.4(4) . . ?
C107 C106 H106 119.8 . . ?
C106 C107 H107 120.3 . . ?
C108 C107 C106 119.4(4) . . ?
C108 C107 H107 120.3 . . ?
C107 C108 H108 119.6 . . ?
C107 C108 C109 120.7(4) . . ?
C109 C108 H108 119.6 . . ?
C104 C109 H109 120.0 . . ?
C108 C109 C104 120.1(4) . . ?
C108 C109 H109 120.0 . . ?
C111 C110 N6 119.5(3) . . ?
C115 C110 N6 119.9(3) . . ?
C115 C110 C111 120.5(3) . . ?
C110 C111 C116 121.5(3) . . ?
C112 C111 C110 118.0(4) . . ?
C112 C111 C116 120.4(3) . . ?
C111 C112 H112 119.1 . . ?
C113 C112 C111 121.7(4) . . ?
C113 C112 H112 119.1 . . ?
C112 C113 H113 120.1 . . ?
C112 C113 C114 119.8(4) . . ?
C114 C113 H113 120.1 . . ?
C113 C114 H114 119.2 . . ?
C113 C114 C115 121.5(4) . . ?
C115 C114 H114 119.2 . . ?
C110 C115 C119 122.8(3) . . ?
C114 C115 C110 118.2(4) . . ?
C114 C115 C119 118.9(3) . . ?
C111 C116 H116 107.0 . . ?
C111 C116 C117 114.1(4) . . ?
C117 C116 H116 107.0 . . ?
C118 C116 C111 111.6(4) . . ?
C118 C116 H116 107.0 . . ?
C118 C116 C117 109.8(4) . . ?
C116 C117 H11A 109.5 . . ?
C116 C117 H11B 109.5 . . ?
C116 C117 H11C 109.5 . . ?
H11A C117 H11B 109.5 . . ?
H11A C117 H11C 109.5 . . ?
H11B C117 H11C 109.5 . . ?
C116 C118 H11D 109.5 . . ?
C116 C118 H11E 109.5 . . ?
C116 C118 H11F 109.5 . . ?
H11D C118 H11E 109.5 . . ?
H11D C118 H11F 109.5 . . ?
H11E C118 H11F 109.5 . . ?
C115 C119 H119 107.8 . . ?
C115 C119 C120 112.3(4) . . ?
C115 C119 C121 110.9(4) . . ?
C120 C119 H119 107.8 . . ?
C121 C119 H119 107.8 . . ?
C121 C119 C120 110.0(3) . . ?
C119 C120 H12A 109.5 . . ?
C119 C120 H12B 109.5 . . ?
C119 C120 H12C 109.5 . . ?
H12A C120 H12B 109.5 . . ?
H12A C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?
C119 C121 H12D 109.5 . . ?
C119 C121 H12E 109.5 . . ?
C119 C121 H12F 109.5 . . ?
H12D C121 H12E 109.5 . . ?
H12D C121 H12F 109.5 . . ?
H12E C121 H12F 109.5 . . ?
O7 C122 Yb3 56.80(15) . . ?
O7 C122 N7 115.1(3) . . ?
O7 C122 C123 117.3(3) . . ?
N7 C122 Yb3 58.35(17) . . ?
N7 C122 C123 127.6(3) . . ?
C123 C122 Yb3 173.8(3) . . ?
C124 C123 C122 117.6(3) . . ?
C124 C123 C128 118.3(3) . . ?
C128 C123 C122 124.1(3) . . ?
C123 C124 H124 119.5 . . ?
C125 C124 C123 121.0(4) . . ?
C125 C124 H124 119.5 . . ?
C124 C125 H125 119.8 . . ?
C126 C125 C124 120.5(4) . . ?
C126 C125 H125 119.8 . . ?
C125 C126 H126 120.1 . . ?
C127 C126 C125 119.7(3) . . ?
C127 C126 H126 120.1 . . ?
C126 C127 H127 119.7 . . ?
C126 C127 C128 120.6(4) . . ?
C128 C127 H127 119.7 . . ?
C123 C128 H128 120.1 . . ?
C127 C128 C123 119.9(4) . . ?
C127 C128 H128 120.1 . . ?
C130 C129 N7 118.9(4) . . ?
C130 C129 C134 121.1(4) . . ?
C134 C129 N7 119.9(4) . . ?
C129 C130 C135 119.2(4) . . ?
C131 C130 C129 118.1(5) . . ?
C131 C130 C135 122.7(5) . . ?
C130 C131 H131 119.9 . . ?
C132 C131 C130 120.1(5) . . ?
C132 C131 H131 119.9 . . ?
C131 C132 H132 118.9 . . ?
C131 C132 C133 122.2(5) . . ?
C133 C132 H132 118.9 . . ?
C132 C133 H133 120.1 . . ?
C132 C133 C134 119.7(5) . . ?
C134 C133 H133 120.1 . . ?
C129 C134 C138 122.0(4) . . ?
C133 C134 C129 118.7(5) . . ?
C133 C134 C138 119.3(5) . . ?
C130 C135 C136 100.1(7) . . ?
C130 C135 C137 115.7(6) . . ?
C137 C135 C136 99.2(9) . . ?
C13A C135 C130 118.0(8) . . ?
C13B C135 C130 120.5(6) . . ?
C13B C135 C13A 121.0(10) . . ?
C135 C136 H13A 109.5 . . ?
C135 C136 H13B 109.5 . . ?
C135 C136 H13C 109.5 . . ?
H13A C136 H13B 109.5 . . ?
H13A C136 H13C 109.5 . . ?
H13B C136 H13C 109.5 . . ?
C135 C137 H13D 109.5 . . ?
C135 C137 H13E 109.5 . . ?
C135 C137 H13F 109.5 . . ?
H13D C137 H13E 109.5 . . ?
H13D C137 H13F 109.5 . . ?
H13E C137 H13F 109.5 . . ?
C135 C13A H13G 109.5 . . ?
C135 C13A H13H 109.5 . . ?
C135 C13A H13I 109.5 . . ?
H13G C13A H13H 109.5 . . ?
H13G C13A H13I 109.5 . . ?
H13H C13A H13I 109.5 . . ?
C135 C13B H13J 109.5 . . ?
C135 C13B H13K 109.5 . . ?
C135 C13B H13L 109.5 . . ?
H13J C13B H13K 109.5 . . ?
H13J C13B H13L 109.5 . . ?
H13K C13B H13L 109.5 . . ?
C134 C138 H138 106.5 . . ?
C139 C138 C134 112.6(5) . . ?
C139 C138 H138 106.5 . . ?
C139 C138 C140 112.4(5) . . ?
C140 C138 C134 111.8(5) . . ?
C140 C138 H138 106.5 . . ?
C138 C139 H13M 109.5 . . ?
C138 C139 H13N 109.5 . . ?
C138 C139 H13O 109.5 . . ?
H13M C139 H13N 109.5 . . ?
H13M C139 H13O 109.5 . . ?
H13N C139 H13O 109.5 . . ?
C138 C140 H14B 109.5 . . ?
C138 C140 H14C 109.5 . . ?
C138 C140 H14D 109.5 . . ?
H14B C140 H14C 109.5 . . ?
H14B C140 H14D 109.5 . . ?
H14C C140 H14D 109.5 . . ?
O8 C141 H14E 110.6 . . ?
O8 C141 H14F 110.6 . . ?
O8 C141 C142 105.8(7) . . ?
H14E C141 H14F 108.7 . . ?
C142 C141 H14E 110.6 . . ?
C142 C141 H14F 110.6 . . ?
C141 C142 H14G 112.3 . . ?
C141 C142 H14H 112.3 . . ?
C141 C142 C143 97.1(8) . . ?
H14G C142 H14H 109.9 . . ?
C143 C142 H14G 112.3 . . ?
C143 C142 H14H 112.3 . . ?
C142 C143 H14I 110.5 . . ?
C142 C143 H14J 110.5 . . ?
H14I C143 H14J 108.7 . . ?
C144 C143 C142 106.3(7) . . ?
C144 C143 H14I 110.5 . . ?
C144 C143 H14J 110.5 . . ?
O8 C144 H14K 110.1 . . ?
O8 C144 H14L 110.1 . . ?
C143 C144 O8 108.2(6) . . ?
C143 C144 H14K 110.1 . . ?
C143 C144 H14L 110.1 . . ?
H14K C144 H14L 108.4 . . ?
O8 C14A H14M 111.1 . . ?
O8 C14A H14N 111.1 . . ?
O8 C14A C14B 103.2(8) . . ?
H14M C14A H14N 109.1 . . ?
C14B C14A H14M 111.1 . . ?
C14B C14A H14N 111.1 . . ?
C14A C14B H14O 109.5 . . ?
C14A C14B H14P 109.5 . . ?
H14O C14B H14P 108.1 . . ?
C14C C14B C14A 110.6(13) . . ?
C14C C14B H14O 109.5 . . ?
C14C C14B H14P 109.5 . . ?
C14B C14C H14Q 109.6 . . ?
C14B C14C H14R 109.6 . . ?
C14B C14C C14D 110.1(13) . . ?
H14Q C14C H14R 108.2 . . ?
C14D C14C H14Q 109.6 . . ?
C14D C14C H14R 109.6 . . ?
O8 C14D H14S 110.6 . . ?
O8 C14D H14T 110.6 . . ?
C14C C14D O8 105.5(9) . . ?
C14C C14D H14S 110.6 . . ?
C14C C14D H14T 110.6 . . ?
H14S C14D H14T 108.8 . . ?
H15G C151 H15H 109.5 . . ?
H15G C151 H15I 109.5 . . ?
H15H C151 H15I 109.5 . . ?
C145 C151 H15G 109.5 . . ?
C145 C151 H15H 109.5 . . ?
C145 C151 H15I 109.5 . . ?
C14F C14E H14U 120.0 . . ?
C14F C14E C14J 120.0 . . ?
C14J C14E H14U 120.0 . . ?
C14E C14F H14V 120.0 . . ?
C14G C14F C14E 120.0 . . ?
C14G C14F H14V 120.0 . . ?
C14F C14G H14W 120.0 . . ?
C14F C14G C14H 120.0 . . ?
C14H C14G H14W 120.0 . . ?
C14G C14H H14X 120.0 . . ?
C14I C14H C14G 120.0 . . ?
C14I C14H H14X 120.0 . . ?
C14H C14I H14Y 120.0 . . ?
C14H C14I C14J 120.0 . . ?
C14J C14I H14Y 120.0 . . ?
C14E C14J C14K 129(3) . . ?
C14I C14J C14E 120.0 . . ?
C14I C14J C14K 111(3) . . ?
C14J C14K H14Z 109.5 . . ?
C14J C14K H 109.5 . . ?
C14J C14K HA 109.5 . . ?
H14Z C14K H 109.5 . . ?
H14Z C14K HA 109.5 . . ?
H C14K HA 109.5 . . ?
C146 C145 C151 115.5(12) . . ?
C146 C145 C150 120.0 . . ?
C150 C145 C151 124.4(12) . . ?
C145 C146 H146 120.0 . . ?
C147 C146 C145 120.0 . . ?
C147 C146 H146 120.0 . . ?
C146 C147 H147 120.0 . . ?
C146 C147 C148 120.0 . . ?
C148 C147 H147 120.0 . . ?
C147 C148 H148 120.0 . . ?
C149 C148 C147 120.0 . . ?
C149 C148 H148 120.0 . . ?
C148 C149 H149 120.0 . . ?
C148 C149 C150 120.0 . . ?
C150 C149 H149 120.0 . . ?
C145 C150 H150 120.0 . . ?
C149 C150 C145 120.0 . . ?
C149 C150 H150 120.0 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
