#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:01:50 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180165 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/61/7106104.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7106104
loop_
_publ_author_name
'Zhu Du'
'Hui Zhou'
'Haisheng Yao'
'Yong Zhang'
'Yingming Yao'
'Qi Shen'
_publ_section_title
;
 The First Bridged Lanthanide Carbene Complex Formed through Reduction of
 Carbodiimide by amine Bis(phenolate )Ytterbium(II) Complex and Its
 Reactivity to Phenylisocyanate
;
_journal_name_full               Chem.Commun.
_journal_page_first              3595
_journal_paper_doi               10.1039/c0cc04504g
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         '2(C96 H139 N7 O8 Yb2), 6(C7 H8), C6, C'
_chemical_formula_sum            'C241 H334 N14 O16 Yb4'
_chemical_formula_weight         4375.38
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.757(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   57.606(4)
_cell_length_b                   16.9580(10)
_cell_length_c                   24.9846(18)
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      25.3491
_cell_measurement_theta_min      3.0539
_cell_volume                     22970(3)
_computing_cell_refinement       'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)'
_computing_data_collection       'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)'
_computing_data_reduction
'CrystalStructure, Ver. 3.60 (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku MercuryCCD area detector'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.1088
_diffrn_reflns_av_sigmaI/netI    0.0919
_diffrn_reflns_limit_h_max       69
_diffrn_reflns_limit_h_min       -62
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            111192
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.01
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.675
_exptl_absorpt_correction_T_max  0.8272
_exptl_absorpt_correction_T_min  0.6729
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Jacobson, R. (1998) Private communication to Rigaku Company, Tokyo, Japan.'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Platelet
_exptl_crystal_F_000             9144
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.11
_refine_diff_density_max         2.035
_refine_diff_density_min         -0.979
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1072
_refine_ls_number_reflns         21007
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.136
_refine_ls_R_factor_all          0.1164
_refine_ls_R_factor_gt           0.0866
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0614P)²+290.2887P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1751
_refine_ls_wR_factor_ref         0.1896
_reflns_number_gt                16195
_reflns_number_total             21007
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0cc04504g.txt
_cod_data_source_block           Complex3
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7106104
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.387075(7) -0.02403(2) 0.469477(17) 0.02838(12) Uani 1 1 d . . .
Yb2 Yb 0.344733(7) 0.31392(2) 0.585895(17) 0.02833(12) Uani 1 1 d . . .
O1 O 0.39242(11) 0.0500(3) 0.4068(3) 0.0340(15) Uani 1 1 d . . .
O2 O 0.39009(11) -0.1285(3) 0.5175(3) 0.0324(14) Uani 1 1 d . . .
O3 O 0.36744(11) -0.1109(4) 0.3929(3) 0.0359(15) Uani 1 1 d . . .
O4 O 0.37249(11) 0.3074(3) 0.6662(3) 0.0326(14) Uani 1 1 d . . .
O5 O 0.31451(11) 0.3648(4) 0.5231(3) 0.0356(15) Uani 1 1 d . . .
O6 O 0.31838(11) 0.3332(4) 0.6414(3) 0.0357(15) Uani 1 1 d . . .
O7 O 0.37335(11) 0.0626(4) 0.5245(3) 0.0354(15) Uani 1 1 d . . .
O8 O 0.34783(11) 0.2169(3) 0.5236(3) 0.0339(15) Uani 1 1 d . . .
N1 N 0.42505(13) -0.0848(4) 0.4568(3) 0.0304(17) Uani 1 1 d . . .
N2 N 0.42546(14) 0.0259(5) 0.5463(4) 0.040(2) Uani 1 1 d . . .
N3 N 0.35252(14) 0.4606(4) 0.6070(3) 0.0308(17) Uani 1 1 d . . .
N4 N 0.37685(13) 0.3628(4) 0.5459(3) 0.0336(17) Uani 1 1 d . . .
N5 N 0.34443(13) 0.0083(4) 0.4515(3) 0.0340(18) Uani 1 1 d . . .
N6 N 0.33301(13) 0.1788(4) 0.5909(3) 0.0315(17) Uani 1 1 d . . .
N7 N 0.33351(13) 0.0889(4) 0.5178(3) 0.0309(17) Uani 1 1 d . . .
C1 C 0.40868(17) 0.0689(5) 0.3815(4) 0.033(2) Uani 1 1 d . . .
C2 C 0.40844(17) 0.1428(5) 0.3553(4) 0.033(2) Uani 1 1 d . . .
C3 C 0.42669(16) 0.1575(5) 0.3309(4) 0.035(2) Uani 1 1 d . . .
H3 H 0.4269 0.2080 0.3146 0.041 Uiso 1 1 calc R . .
C4 C 0.44439(18) 0.1035(6) 0.3290(4) 0.040(2) Uani 1 1 d . . .
C5 C 0.44357(17) 0.0300(6) 0.3537(4) 0.035(2) Uani 1 1 d . . .
H5 H 0.4553 -0.0090 0.3531 0.042 Uiso 1 1 calc R . .
C6 C 0.42645(16) 0.0124(5) 0.3790(4) 0.032(2) Uani 1 1 d . . .
C7 C 0.40563(16) -0.1880(5) 0.5403(4) 0.029(2) Uani 1 1 d . . .
C8 C 0.40424(17) -0.2335(5) 0.5872(4) 0.034(2) Uani 1 1 d . . .
C9 C 0.42193(18) -0.2904(6) 0.6092(4) 0.041(2) Uani 1 1 d . . .
H9 H 0.4210 -0.3204 0.6406 0.049 Uiso 1 1 calc R . .
C10 C 0.44110(18) -0.3070(6) 0.5887(4) 0.042(2) Uani 1 1 d . . .
C11 C 0.44157(17) -0.2644(6) 0.5419(4) 0.041(2) Uani 1 1 d . . .
H11 H 0.4543 -0.2745 0.5265 0.049 Uiso 1 1 calc R . .
C12 C 0.42390(17) -0.2069(5) 0.5168(4) 0.035(2) Uani 1 1 d . . .
C13 C 0.42461(17) -0.0713(5) 0.3975(4) 0.033(2) Uani 1 1 d . . .
H13A H 0.4091 -0.0941 0.3713 0.039 Uiso 1 1 calc R . .
H13B H 0.4384 -0.1016 0.3923 0.039 Uiso 1 1 calc R . .
C14 C 0.42406(18) -0.1726(5) 0.4618(4) 0.037(2) Uani 1 1 d . . .
H14A H 0.4091 -0.1914 0.4315 0.044 Uiso 1 1 calc R . .
H14B H 0.4384 -0.1949 0.4538 0.044 Uiso 1 1 calc R . .
C15 C 0.44813(19) -0.0528(8) 0.4968(5) 0.058(2) Uani 1 1 d D . .
H15A H 0.4529 -0.0056 0.4797 0.069 Uiso 1 1 calc R . .
H15B H 0.4614 -0.0926 0.5029 0.069 Uiso 1 1 calc R . .
C16 C 0.44622(19) -0.0306(8) 0.5531(5) 0.058(2) Uani 1 1 d D . .
H16A H 0.4619 -0.0062 0.5770 0.069 Uiso 1 1 calc R . .
H16B H 0.4435 -0.0787 0.5727 0.069 Uiso 1 1 calc R . .
C17 C 0.4289(3) 0.1079(7) 0.5386(5) 0.081(5) Uani 1 1 d . . .
H17A H 0.4139 0.1367 0.5369 0.121 Uiso 1 1 calc R . .
H17B H 0.4322 0.1158 0.5030 0.121 Uiso 1 1 calc R . .
H17C H 0.4428 0.1275 0.5705 0.121 Uiso 1 1 calc R . .
C18 C 0.4243(3) 0.0175(9) 0.6041(5) 0.083(5) Uani 1 1 d . . .
H18A H 0.4399 0.0346 0.6321 0.124 Uiso 1 1 calc R . .
H18B H 0.4213 -0.0379 0.6109 0.124 Uiso 1 1 calc R . .
H18C H 0.4108 0.0502 0.6076 0.124 Uiso 1 1 calc R . .
C19 C 0.38854(19) 0.2044(6) 0.3518(5) 0.046(3) Uani 1 1 d . . .
C20 C 0.3916(2) 0.2803(7) 0.3237(5) 0.065(4) Uani 1 1 d . . .
H20A H 0.4082 0.3015 0.3429 0.097 Uiso 1 1 calc R . .
H20B H 0.3793 0.3186 0.3262 0.097 Uiso 1 1 calc R . .
H20C H 0.3894 0.2703 0.2836 0.097 Uiso 1 1 calc R . .
C21 C 0.3882(3) 0.2247(7) 0.4118(5) 0.066(4) Uani 1 1 d . . .
H21A H 0.3829 0.1785 0.4281 0.100 Uiso 1 1 calc R . .
H21B H 0.3768 0.2684 0.4092 0.100 Uiso 1 1 calc R . .
H21C H 0.4049 0.2402 0.4361 0.100 Uiso 1 1 calc R . .
C22 C 0.3632(2) 0.1700(8) 0.3172(6) 0.070(4) Uani 1 1 d . . .
H22A H 0.3627 0.1596 0.2782 0.106 Uiso 1 1 calc R . .
H22B H 0.3503 0.2079 0.3165 0.106 Uiso 1 1 calc R . .
H22C H 0.3606 0.1208 0.3347 0.106 Uiso 1 1 calc R . .
C23 C 0.46336(19) 0.1187(6) 0.2997(5) 0.045(3) Uani 1 1 d . . .
C24 C 0.4896(2) 0.1049(10) 0.3426(6) 0.086(5) Uani 1 1 d . . .
H24A H 0.4920 0.1375 0.3765 0.128 Uiso 1 1 calc R . .
H24B H 0.5018 0.1193 0.3251 0.128 Uiso 1 1 calc R . .
H24C H 0.4915 0.0492 0.3536 0.128 Uiso 1 1 calc R . .
C25 C 0.4626(3) 0.2032(7) 0.2782(7) 0.086(5) Uani 1 1 d . . .
H25A H 0.4465 0.2133 0.2491 0.128 Uiso 1 1 calc R . .
H25B H 0.4756 0.2107 0.2617 0.128 Uiso 1 1 calc R . .
H25C H 0.4651 0.2400 0.3099 0.128 Uiso 1 1 calc R . .
C26 C 0.4592(3) 0.0631(8) 0.2499(6) 0.081(4) Uani 1 1 d . . .
H26A H 0.4616 0.0086 0.2638 0.122 Uiso 1 1 calc R . .
H26B H 0.4709 0.0751 0.2304 0.122 Uiso 1 1 calc R . .
H26C H 0.4423 0.0694 0.2234 0.122 Uiso 1 1 calc R . .
C27 C 0.38261(17) -0.2200(5) 0.6097(4) 0.036(2) Uani 1 1 d . . .
C28 C 0.3842(2) -0.2766(6) 0.6590(5) 0.049(3) Uani 1 1 d . . .
H28A H 0.3995 -0.2666 0.6907 0.074 Uiso 1 1 calc R . .
H28B H 0.3842 -0.3312 0.6461 0.074 Uiso 1 1 calc R . .
H28C H 0.3700 -0.2682 0.6716 0.074 Uiso 1 1 calc R . .
C29 C 0.35815(18) -0.2375(7) 0.5601(4) 0.050(3) Uani 1 1 d . . .
H29A H 0.3445 -0.2407 0.5751 0.075 Uiso 1 1 calc R . .
H29B H 0.3597 -0.2877 0.5422 0.075 Uiso 1 1 calc R . .
H29C H 0.3549 -0.1951 0.5319 0.075 Uiso 1 1 calc R . .
C30 C 0.3818(2) -0.1358(6) 0.6307(5) 0.046(3) Uani 1 1 d . . .
H30A H 0.3968 -0.1250 0.6629 0.069 Uiso 1 1 calc R . .
H30B H 0.3674 -0.1297 0.6429 0.069 Uiso 1 1 calc R . .
H30C H 0.3805 -0.0986 0.5998 0.069 Uiso 1 1 calc R . .
C31 C 0.46040(17) -0.3695(6) 0.6154(4) 0.039(2) Uani 1 1 d . . .
C32 C 0.4759(2) -0.3437(7) 0.6750(5) 0.069(4) Uani 1 1 d . . .
H32A H 0.4852 -0.2961 0.6727 0.103 Uiso 1 1 calc R . .
H32B H 0.4874 -0.3859 0.6935 0.103 Uiso 1 1 calc R . .
H32C H 0.4651 -0.3324 0.6970 0.103 Uiso 1 1 calc R . .
C33 C 0.4778(2) -0.3850(8) 0.5818(6) 0.077(4) Uani 1 1 d . . .
H33A H 0.4682 -0.4016 0.5431 0.116 Uiso 1 1 calc R . .
H33B H 0.4895 -0.4267 0.6006 0.116 Uiso 1 1 calc R . .
H33C H 0.4869 -0.3366 0.5803 0.116 Uiso 1 1 calc R . .
C34 C 0.4481(2) -0.4476(7) 0.6189(6) 0.068(4) Uani 1 1 d . . .
H34A H 0.4390 -0.4427 0.6455 0.102 Uiso 1 1 calc R . .
H34B H 0.4607 -0.4888 0.6323 0.102 Uiso 1 1 calc R . .
H34C H 0.4366 -0.4618 0.5812 0.102 Uiso 1 1 calc R . .
C35 C 0.35711(19) -0.1872(6) 0.3992(4) 0.042(2) Uani 1 1 d . . .
H35A H 0.3434 -0.1808 0.4142 0.050 Uiso 1 1 calc R . .
H35B H 0.3699 -0.2213 0.4255 0.050 Uiso 1 1 calc R . .
C36 C 0.3480(2) -0.2220(6) 0.3410(4) 0.046(3) Uani 1 1 d . . .
H36A H 0.3348 -0.2610 0.3370 0.055 Uiso 1 1 calc R . .
H36B H 0.3616 -0.2473 0.3312 0.055 Uiso 1 1 calc R . .
C37 C 0.3383(2) -0.1489(6) 0.3046(4) 0.049(3) Uani 1 1 d . . .
H37A H 0.3389 -0.1562 0.2658 0.059 Uiso 1 1 calc R . .
H37B H 0.3211 -0.1377 0.3019 0.059 Uiso 1 1 calc R . .
C38 C 0.35530(18) -0.0829(6) 0.3351(4) 0.038(2) Uani 1 1 d . . .
H38A H 0.3676 -0.0714 0.3164 0.045 Uiso 1 1 calc R . .
H38B H 0.3458 -0.0343 0.3352 0.045 Uiso 1 1 calc R . .
C39 C 0.39059(15) 0.3506(5) 0.7010(4) 0.0285(19) Uani 1 1 d . . .
C40 C 0.41253(17) 0.3156(5) 0.7382(4) 0.033(2) Uani 1 1 d . . .
C41 C 0.43129(17) 0.3651(5) 0.7709(4) 0.037(2) Uani 1 1 d . . .
H41 H 0.4462 0.3419 0.7946 0.044 Uiso 1 1 calc R . .
C42 C 0.42917(17) 0.4480(6) 0.7704(4) 0.039(2) Uani 1 1 d . . .
C43 C 0.40695(17) 0.4802(6) 0.7352(4) 0.037(2) Uani 1 1 d . . .
H43 H 0.4049 0.5359 0.7340 0.045 Uiso 1 1 calc R . .
C44 C 0.38762(16) 0.4329(5) 0.7017(4) 0.030(2) Uani 1 1 d . . .
C45 C 0.30627(17) 0.4333(5) 0.4962(4) 0.035(2) Uani 1 1 d . . .
C46 C 0.28959(17) 0.4348(6) 0.4388(4) 0.040(2) Uani 1 1 d . . .
C47 C 0.28221(17) 0.5089(6) 0.4143(4) 0.041(2) Uani 1 1 d . . .
H47 H 0.2713 0.5107 0.3761 0.050 Uiso 1 1 calc R . .
C48 C 0.28986(17) 0.5801(6) 0.4424(5) 0.040(2) Uani 1 1 d . A .
C49 C 0.30602(17) 0.5766(5) 0.4983(4) 0.038(2) Uani 1 1 d . . .
H49 H 0.3119 0.6243 0.5183 0.046 Uiso 1 1 calc R . .
C50 C 0.31378(17) 0.5047(5) 0.5258(4) 0.036(2) Uani 1 1 d . . .
C51 C 0.36283(17) 0.4714(5) 0.6696(4) 0.034(2) Uani 1 1 d . . .
H51A H 0.3506 0.4512 0.6860 0.041 Uiso 1 1 calc R . .
H51B H 0.3645 0.5288 0.6773 0.041 Uiso 1 1 calc R . .
C52 C 0.32880(18) 0.5054(5) 0.5873(4) 0.039(2) Uani 1 1 d . . .
H52A H 0.3183 0.4851 0.6084 0.047 Uiso 1 1 calc R . .
H52B H 0.3326 0.5611 0.5987 0.047 Uiso 1 1 calc R . .
C53 C 0.36926(17) 0.4948(5) 0.5780(4) 0.035(2) Uani 1 1 d . . .
H53A H 0.3592 0.5120 0.5392 0.042 Uiso 1 1 calc R . .
H53B H 0.3777 0.5418 0.5994 0.042 Uiso 1 1 calc R . .
C54 C 0.38812(17) 0.4368(5) 0.5742(4) 0.034(2) Uani 1 1 d . . .
H54A H 0.3980 0.4607 0.5528 0.041 Uiso 1 1 calc R . .
H54B H 0.3994 0.4245 0.6130 0.041 Uiso 1 1 calc R . .
C55 C 0.39673(16) 0.3044(5) 0.5532(4) 0.039(2) Uani 1 1 d . . .
H55A H 0.4084 0.3244 0.5357 0.058 Uiso 1 1 calc R . .
H55B H 0.3896 0.2547 0.5349 0.058 Uiso 1 1 calc R . .
H55C H 0.4053 0.2952 0.5938 0.058 Uiso 1 1 calc R . .
C56 C 0.36473(18) 0.3769(6) 0.4845(4) 0.038(2) Uani 1 1 d . . .
H56A H 0.3522 0.4182 0.4788 0.057 Uiso 1 1 calc R . .
H56B H 0.3569 0.3281 0.4661 0.057 Uiso 1 1 calc R . .
H56C H 0.3771 0.3937 0.4678 0.057 Uiso 1 1 calc R . .
C57 C 0.41559(16) 0.2263(5) 0.7443(4) 0.032(2) Uani 1 1 d . . .
C58 C 0.41414(18) 0.1853(6) 0.6883(4) 0.044(2) Uani 1 1 d . . .
H58A H 0.3983 0.1977 0.6590 0.065 Uiso 1 1 calc R . .
H58B H 0.4156 0.1282 0.6942 0.065 Uiso 1 1 calc R . .
H58C H 0.4276 0.2041 0.6760 0.065 Uiso 1 1 calc R . .
C59 C 0.39513(18) 0.1922(6) 0.7640(4) 0.042(2) Uani 1 1 d . . .
H59A H 0.3959 0.2166 0.8001 0.063 Uiso 1 1 calc R . .
H59B H 0.3974 0.1350 0.7692 0.063 Uiso 1 1 calc R . .
H59C H 0.3790 0.2031 0.7353 0.063 Uiso 1 1 calc R . .
C60 C 0.44007(17) 0.2013(6) 0.7877(4) 0.043(2) Uani 1 1 d . . .
H60A H 0.4536 0.2195 0.7753 0.065 Uiso 1 1 calc R . .
H60B H 0.4406 0.1437 0.7910 0.065 Uiso 1 1 calc R . .
H60C H 0.4418 0.2247 0.8247 0.065 Uiso 1 1 calc R . .
C61 C 0.45057(19) 0.4975(6) 0.8081(5) 0.047(3) Uani 1 1 d . . .
C62 C 0.4738(2) 0.4778(7) 0.7936(6) 0.066(4) Uani 1 1 d . . .
H62A H 0.4784 0.4227 0.8034 0.099 Uiso 1 1 calc R . .
H62B H 0.4873 0.5123 0.8154 0.099 Uiso 1 1 calc R . .
H62C H 0.4704 0.4859 0.7529 0.099 Uiso 1 1 calc R . .
C63 C 0.4552(3) 0.4769(9) 0.8703(6) 0.088(5) Uani 1 1 d . . .
H63A H 0.4403 0.4880 0.8797 0.132 Uiso 1 1 calc R . .
H63B H 0.4689 0.5086 0.8947 0.132 Uiso 1 1 calc R . .
H63C H 0.4593 0.4208 0.8765 0.132 Uiso 1 1 calc R . .
C64 C 0.4462(2) 0.5855(6) 0.7988(6) 0.068(4) Uani 1 1 d . . .
H64A H 0.4422 0.5977 0.7583 0.103 Uiso 1 1 calc R . .
H64B H 0.4611 0.6143 0.8210 0.103 Uiso 1 1 calc R . .
H64C H 0.4324 0.6014 0.8111 0.103 Uiso 1 1 calc R . .
C65 C 0.28041(18) 0.3575(6) 0.4060(4) 0.042(2) Uani 1 1 d . . .
C66 C 0.2632(2) 0.3733(7) 0.3456(4) 0.061(3) Uani 1 1 d . . .
H66A H 0.2482 0.3993 0.3469 0.091 Uiso 1 1 calc R . .
H66B H 0.2588 0.3233 0.3250 0.091 Uiso 1 1 calc R . .
H66C H 0.2715 0.4075 0.3261 0.091 Uiso 1 1 calc R . .
C67 C 0.2666(2) 0.3092(6) 0.4375(5) 0.054(3) Uani 1 1 d . . .
H67A H 0.2523 0.3394 0.4393 0.081 Uiso 1 1 calc R . .
H67B H 0.2776 0.2977 0.4761 0.081 Uiso 1 1 calc R . .
H67C H 0.2608 0.2597 0.4171 0.081 Uiso 1 1 calc R . .
C68 C 0.3022(2) 0.3092(6) 0.4015(5) 0.056(3) Uani 1 1 d . . .
H68A H 0.2959 0.2643 0.3761 0.084 Uiso 1 1 calc R . .
H68B H 0.3121 0.2900 0.4393 0.084 Uiso 1 1 calc R . .
H68C H 0.3124 0.3425 0.3864 0.084 Uiso 1 1 calc R . .
C69 C 0.28077(18) 0.6609(6) 0.4131(5) 0.048(3) Uani 1 1 d D . .
C70 C 0.3024(4) 0.7054(15) 0.4068(12) 0.086(7) Uiso 0.60 1 d PD A 1
H70A H 0.3104 0.6731 0.3856 0.129 Uiso 0.60 1 calc PR A 1
H70B H 0.3142 0.7171 0.4446 0.129 Uiso 0.60 1 calc PR A 1
H70C H 0.2966 0.7547 0.3863 0.129 Uiso 0.60 1 calc PR A 1
C70' C 0.2534(4) 0.660(2) 0.3888(16) 0.082(11) Uiso 0.40 1 d PD A 2
H70D H 0.2475 0.7109 0.3709 0.123 Uiso 0.40 1 calc PR A 2
H70E H 0.2466 0.6501 0.4192 0.123 Uiso 0.40 1 calc PR A 2
H70F H 0.2481 0.6180 0.3602 0.123 Uiso 0.40 1 calc PR A 2
C71 C 0.2693(5) 0.7089(14) 0.4493(10) 0.084(7) Uiso 0.60 1 d PD A 1
H71A H 0.2631 0.7590 0.4302 0.126 Uiso 0.60 1 calc PR A 1
H71B H 0.2818 0.7195 0.4865 0.126 Uiso 0.60 1 calc PR A 1
H71C H 0.2557 0.6792 0.4546 0.126 Uiso 0.60 1 calc PR A 1
C71' C 0.2886(9) 0.664(3) 0.3608(15) 0.118(15) Uiso 0.40 1 d PD A 2
H71D H 0.2779 0.6302 0.3311 0.176 Uiso 0.40 1 calc PR A 2
H71E H 0.3057 0.6466 0.3709 0.176 Uiso 0.40 1 calc PR A 2
H71F H 0.2873 0.7189 0.3468 0.176 Uiso 0.40 1 calc PR A 2
C72 C 0.2613(4) 0.6493(16) 0.3552(9) 0.093(8) Uiso 0.60 1 d PD A 1
H72A H 0.2482 0.6149 0.3588 0.139 Uiso 0.60 1 calc PR A 1
H72B H 0.2688 0.6250 0.3294 0.139 Uiso 0.60 1 calc PR A 1
H72C H 0.2542 0.7005 0.3399 0.139 Uiso 0.60 1 calc PR A 1
C72' C 0.2942(10) 0.733(3) 0.445(2) 0.126(17) Uiso 0.40 1 d P A 2
H72D H 0.2892 0.7800 0.4209 0.190 Uiso 0.40 1 calc PR A 2
H72E H 0.3120 0.7257 0.4558 0.190 Uiso 0.40 1 calc PR A 2
H72F H 0.2899 0.7408 0.4797 0.190 Uiso 0.40 1 calc PR A 2
C73 C 0.3245(2) 0.3072(8) 0.7000(5) 0.056(3) Uani 1 1 d U . .
H73A H 0.3376 0.3412 0.7256 0.067 Uiso 1 1 calc R . .
H73B H 0.3306 0.2521 0.7041 0.067 Uiso 1 1 calc R . .
C74 C 0.3021(2) 0.3127(10) 0.7147(5) 0.080(3) Uani 1 1 d DU . .
H74A H 0.3051 0.3462 0.7488 0.096 Uiso 1 1 calc R . .
H74B H 0.2971 0.2596 0.7233 0.096 Uiso 1 1 calc R . .
C75 C 0.2823(2) 0.3472(9) 0.6663(5) 0.067(3) Uani 1 1 d DU . .
H75A H 0.2794 0.4029 0.6738 0.080 Uiso 1 1 calc R . .
H75B H 0.2668 0.3174 0.6585 0.080 Uiso 1 1 calc R . .
C76 C 0.29177(18) 0.3408(7) 0.6166(4) 0.049(2) Uani 1 1 d U . .
H76A H 0.2846 0.2941 0.5930 0.059 Uiso 1 1 calc R . .
H76B H 0.2873 0.3885 0.5924 0.059 Uiso 1 1 calc R . .
C77 C 0.35068(17) 0.0535(5) 0.4965(4) 0.032(2) Uani 1 1 d . . .
C78 C 0.32100(17) 0.0149(6) 0.4072(4) 0.039(2) Uani 1 1 d . . .
C79 C 0.31334(19) 0.0834(7) 0.3773(4) 0.047(3) Uani 1 1 d . . .
H79 H 0.3233 0.1292 0.3880 0.057 Uiso 1 1 calc R . .
C80 C 0.2916(2) 0.0875(9) 0.3322(6) 0.073(4) Uani 1 1 d . . .
H80 H 0.2865 0.1358 0.3126 0.088 Uiso 1 1 calc R . .
C81 C 0.2770(2) 0.0199(10) 0.3154(6) 0.079(4) Uani 1 1 d . . .
H81 H 0.2623 0.0212 0.2832 0.095 Uiso 1 1 calc R . .
C82 C 0.2842(2) -0.0483(8) 0.3460(6) 0.069(4) Uani 1 1 d . . .
H82 H 0.2740 -0.0938 0.3357 0.083 Uiso 1 1 calc R . .
C83 C 0.30566(19) -0.0517(6) 0.3911(5) 0.052(3) Uani 1 1 d . . .
H83 H 0.3103 -0.0995 0.4118 0.063 Uiso 1 1 calc R . .
C84 C 0.33870(15) 0.1625(5) 0.5463(4) 0.029(2) Uani 1 1 d . . .
C85 C 0.32963(17) 0.1166(5) 0.6267(4) 0.034(2) Uani 1 1 d . . .
C86 C 0.34964(18) 0.0661(6) 0.6536(4) 0.040(2) Uani 1 1 d . . .
H86 H 0.3647 0.0713 0.6461 0.048 Uiso 1 1 calc R . .
C87 C 0.3473(2) 0.0090(6) 0.6911(5) 0.052(3) Uani 1 1 d . . .
H87 H 0.3610 -0.0240 0.7101 0.063 Uiso 1 1 calc R . .
C88 C 0.3253(2) -0.0004(7) 0.7010(5) 0.056(3) Uani 1 1 d . . .
H88 H 0.3235 -0.0410 0.7256 0.067 Uiso 1 1 calc R . .
C89 C 0.3059(2) 0.0497(7) 0.6749(5) 0.051(3) Uani 1 1 d . . .
H89 H 0.2908 0.0437 0.6820 0.061 Uiso 1 1 calc R . .
C90 C 0.30816(19) 0.1088(6) 0.6385(4) 0.042(2) Uani 1 1 d . . .
H90 H 0.2948 0.1439 0.6218 0.051 Uiso 1 1 calc R . .
C91 C 0.31067(16) 0.0497(5) 0.5128(4) 0.034(2) Uani 1 1 d . . .
C92 C 0.28857(16) 0.0916(7) 0.4910(4) 0.043(2) Uani 1 1 d . . .
H92 H 0.2886 0.1440 0.4776 0.052 Uiso 1 1 calc R . .
C93 C 0.2669(2) 0.0563(10) 0.4891(6) 0.071(4) Uani 1 1 d . . .
H93 H 0.2519 0.0847 0.4748 0.086 Uiso 1 1 calc R . .
C94 C 0.2669(3) -0.0193(11) 0.5078(6) 0.082(5) Uani 1 1 d . . .
H94 H 0.2519 -0.0430 0.5073 0.098 Uiso 1 1 calc R . .
C95 C 0.2886(3) -0.0615(8) 0.5273(6) 0.071(4) Uani 1 1 d . . .
H95 H 0.2884 -0.1147 0.5389 0.086 Uiso 1 1 calc R . .
C96 C 0.31083(8) -0.0269(3) 0.5303(2) 0.046(3) Uani 1 1 d . . .
H96 H 0.3258 -0.0556 0.5442 0.055 Uiso 1 1 calc R . .
C97 C 0.14731(8) 0.0454(3) 0.1298(2) 0.121(6) Uiso 1 1 d R . .
C98 C 0.14088(8) 0.0775(3) 0.0755(2) 0.099(5) Uiso 1 1 d R . .
H98 H 0.1519 0.0735 0.0547 0.119 Uiso 1 1 d R . .
C99 C 0.11833(8) 0.1154(3) 0.0518(2) 0.101(5) Uiso 1 1 d R . .
H99 H 0.1139 0.1373 0.0147 0.121 Uiso 1 1 calc R . .
C100 C 0.10221(8) 0.1212(3) 0.0823(2) 0.114(6) Uiso 1 1 d R . .
H100 H 0.0868 0.1471 0.0660 0.137 Uiso 1 1 calc R . .
C101 C 0.10864(8) 0.0892(3) 0.1365(2) 0.130(7) Uiso 1 1 d R . .
H101 H 0.0976 0.0931 0.1574 0.155 Uiso 1 1 calc R . .
C102 C 0.13119(8) 0.0512(3) 0.1603(2) 0.109(6) Uiso 1 1 d R . .
H102 H 0.1356 0.0293 0.1974 0.131 Uiso 1 1 calc R . .
C103 C 0.17104(8) -0.0014(3) 0.1656(2) 0.250(16) Uiso 1 1 d R . .
H10A H 0.1728 -0.0486 0.1447 0.374 Uiso 1 1 calc R . .
H10B H 0.1695 -0.0170 0.2021 0.374 Uiso 1 1 calc R . .
H10C H 0.1856 0.0322 0.1725 0.374 Uiso 1 1 calc R . .
C104 C 0.48453(8) 0.2965(3) 0.5244(2) 0.164(9) Uiso 1 1 d R . .
C105 C 0.50099(8) 0.2591(3) 0.5715(2) 0.117(6) Uiso 1 1 d R . .
H105 H 0.5095 0.2887 0.6046 0.140 Uiso 1 1 calc R . .
C106 C 0.50504(8) 0.1785(3) 0.5701(2) 0.132(7) Uiso 1 1 d R . .
H106 H 0.5163 0.1529 0.6023 0.159 Uiso 1 1 calc R . .
C107 C 0.49263(8) 0.1352(3) 0.5216(2) 0.143(8) Uiso 1 1 d R . .
H107 H 0.4954 0.0801 0.5207 0.171 Uiso 1 1 calc R . .
C108 C 0.47617(8) 0.1726(3) 0.4745(2) 0.132(7) Uiso 1 1 d R . .
H108 H 0.4677 0.1430 0.4414 0.158 Uiso 1 1 calc R . .
C109 C 0.47212(8) 0.2532(3) 0.4759(2) 0.122(6) Uiso 1 1 d R . .
H109 H 0.4609 0.2788 0.4437 0.146 Uiso 1 1 calc R . .
C110 C 0.47667(8) 0.3791(3) 0.5184(2) 0.249(16) Uiso 1 1 d R . .
H11D H 0.4636 0.3866 0.4815 0.374 Uiso 1 1 calc R . .
H11E H 0.4908 0.4130 0.5206 0.374 Uiso 1 1 calc R . .
H11F H 0.4704 0.3930 0.5490 0.374 Uiso 1 1 calc R . .
C111 C 0.30171(8) 0.2793(3) 0.1752(2) 0.181(10) Uiso 1 1 d RD . .
C112 C 0.29341(8) 0.3100(3) 0.1204(2) 0.146(8) Uiso 1 1 d R . .
H112 H 0.2962 0.2820 0.0902 0.175 Uiso 1 1 calc R . .
C113 C 0.28102(8) 0.3818(3) 0.1097(2) 0.194(11) Uiso 1 1 d R . .
H113 H 0.2753 0.4027 0.0723 0.233 Uiso 1 1 calc R . .
C114 C 0.27693(8) 0.4228(3) 0.1539(2) 0.163(9) Uiso 1 1 d R . .
H114 H 0.2685 0.4718 0.1466 0.195 Uiso 1 1 calc R . .
C115 C 0.28522(8) 0.3921(3) 0.2087(2) 0.238(15) Uiso 1 1 d R . .
H115 H 0.2824 0.4202 0.2388 0.286 Uiso 1 1 calc R . .
C116 C 0.29761(8) 0.3204(3) 0.2193(2) 0.224(14) Uiso 1 1 d R . .
H116 H 0.3033 0.2994 0.2568 0.269 Uiso 1 1 calc R . .
C117 C 0.31339(8) 0.1978(3) 0.1767(2) 0.266(17) Uiso 1 1 d RD . .
H11A H 0.3072 0.1741 0.1387 0.399 Uiso 1 1 calc R . .
H11B H 0.3091 0.1639 0.2037 0.399 Uiso 1 1 calc R . .
H11C H 0.3314 0.2032 0.1886 0.399 Uiso 1 1 calc R . .
C118 C 0.48634(8) 0.2481(3) 0.7065(2) 0.080(10) Uiso 0.50 1 d PRD . .
C119 C 0.50148(8) 0.2806(3) 0.7574(2) 0.080(6) Uiso 0.50 1 d PR . .
C120 C 0.51481(8) 0.2318(3) 0.8018(2) 0.110(15) Uiso 0.50 1 d PR . .
C121 C 0.51299(8) 0.1503(3) 0.7953(2) 0.13(2) Uiso 0.50 1 d PR . .
C122 C 0.49785(8) 0.1178(3) 0.7444(2) 0.129(10) Uiso 0.50 1 d PR . .
C123 C 0.48453(8) 0.1667(3) 0.7000(2) 0.108(16) Uiso 0.50 1 d PR . .
C124 C 0.46949(8) 0.3284(3) 0.6671(2) 0.070(7) Uiso 0.50 1 d PRD . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Yb1 O2 156.3(2) . . ?
O1 Yb1 O7 103.2(2) . . ?
O2 Yb1 O7 100.0(2) . . ?
O1 Yb1 O3 85.4(2) . . ?
O2 Yb1 O3 82.1(2) . . ?
O7 Yb1 O3 134.7(2) . . ?
O1 Yb1 N5 97.0(2) . . ?
O2 Yb1 N5 100.4(2) . . ?
O7 Yb1 N5 55.7(2) . . ?
O3 Yb1 N5 79.3(2) . . ?
O1 Yb1 N1 78.5(2) . . ?
O2 Yb1 N1 79.7(2) . . ?
O7 Yb1 N1 144.2(2) . . ?
O3 Yb1 N1 81.0(2) . . ?
N5 Yb1 N1 160.0(2) . . ?
O1 Yb1 N2 93.1(3) . . ?
O2 Yb1 N2 88.1(3) . . ?
O7 Yb1 N2 74.1(2) . . ?
O3 Yb1 N2 150.8(2) . . ?
N5 Yb1 N2 129.8(2) . . ?
N1 Yb1 N2 70.2(2) . . ?
O1 Yb1 C77 102.3(2) . . ?
O2 Yb1 C77 100.7(2) . . ?
O7 Yb1 C77 27.3(2) . . ?
O3 Yb1 C77 107.4(2) . . ?
N5 Yb1 C77 28.4(3) . . ?
N1 Yb1 C77 171.6(3) . . ?
N2 Yb1 C77 101.4(3) . . ?
O5 Yb2 O4 155.1(2) . . ?
O5 Yb2 O8 91.3(2) . . ?
O4 Yb2 O8 113.4(2) . . ?
O5 Yb2 O6 81.3(2) . . ?
O4 Yb2 O6 83.2(2) . . ?
O8 Yb2 O6 133.9(2) . . ?
O5 Yb2 N6 104.8(2) . . ?
O4 Yb2 N6 92.1(2) . . ?
O8 Yb2 N6 56.2(2) . . ?
O6 Yb2 N6 81.7(2) . . ?
O5 Yb2 N4 95.9(2) . . ?
O4 Yb2 N4 88.4(2) . . ?
O8 Yb2 N4 74.5(2) . . ?
O6 Yb2 N4 151.2(2) . . ?
N6 Yb2 N4 126.2(2) . . ?
O5 Yb2 N3 78.3(2) . . ?
O4 Yb2 N3 80.2(2) . . ?
O8 Yb2 N3 141.7(2) . . ?
O6 Yb2 N3 81.3(2) . . ?
N6 Yb2 N3 162.1(2) . . ?
N4 Yb2 N3 70.1(2) . . ?
O5 Yb2 C84 98.3(2) . . ?
O4 Yb2 C84 105.0(2) . . ?
O8 Yb2 C84 28.0(2) . . ?
O6 Yb2 C84 108.0(2) . . ?
N6 Yb2 C84 28.3(2) . . ?
N4 Yb2 C84 100.7(2) . . ?
N3 Yb2 C84 169.6(3) . . ?
C1 O1 Yb1 142.8(6) . . ?
C7 O2 Yb1 141.8(5) . . ?
C38 O3 C35 108.7(7) . . ?
C38 O3 Yb1 122.4(5) . . ?
C35 O3 Yb1 124.4(5) . . ?
C39 O4 Yb2 140.4(5) . . ?
C45 O5 Yb2 142.5(6) . . ?
C76 O6 C73 108.6(7) . . ?
C76 O6 Yb2 123.3(5) . . ?
C73 O6 Yb2 123.7(5) . . ?
C77 O7 Yb1 95.2(5) . . ?
C84 O8 Yb2 94.4(5) . . ?
C15 N1 C13 109.1(7) . . ?
C15 N1 C14 111.2(8) . . ?
C13 N1 C14 104.3(7) . . ?
C15 N1 Yb1 112.6(6) . . ?
C13 N1 Yb1 109.7(5) . . ?
C14 N1 Yb1 109.6(5) . . ?
C17 N2 C18 106.2(10) . . ?
C17 N2 C16 119.9(10) . . ?
C18 N2 C16 97.3(9) . . ?
C17 N2 Yb1 110.4(7) . . ?
C18 N2 Yb1 113.0(6) . . ?
C16 N2 Yb1 109.4(6) . . ?
C51 N3 C52 106.3(7) . . ?
C51 N3 C53 111.5(7) . . ?
C52 N3 C53 108.0(7) . . ?
C51 N3 Yb2 108.6(5) . . ?
C52 N3 Yb2 110.5(5) . . ?
C53 N3 Yb2 111.9(5) . . ?
C56 N4 C54 109.8(7) . . ?
C56 N4 C55 108.1(7) . . ?
C54 N4 C55 108.3(7) . . ?
C56 N4 Yb2 108.2(5) . . ?
C54 N4 Yb2 110.6(5) . . ?
C55 N4 Yb2 111.8(5) . . ?
C77 N5 C78 122.3(8) . . ?
C77 N5 Yb1 90.4(5) . . ?
C78 N5 Yb1 142.9(6) . . ?
C84 N6 C85 120.4(7) . . ?
C84 N6 Yb2 90.1(5) . . ?
C85 N6 Yb2 146.2(6) . . ?
C77 N7 C84 120.7(7) . . ?
C77 N7 C91 120.5(7) . . ?
C84 N7 C91 118.8(7) . . ?
O1 C1 C2 122.4(8) . . ?
O1 C1 C6 119.4(8) . . ?
C2 C1 C6 118.2(8) . . ?
C3 C2 C1 117.9(8) . . ?
C3 C2 C19 120.7(8) . . ?
C1 C2 C19 121.4(8) . . ?
C4 C3 C2 124.5(9) . . ?
C4 C3 H3 117.7 . . ?
C2 C3 H3 117.7 . . ?
C3 C4 C5 116.0(8) . . ?
C3 C4 C23 124.1(9) . . ?
C5 C4 C23 119.9(8) . . ?
C6 C5 C4 122.3(8) . . ?
C6 C5 H5 118.8 . . ?
C4 C5 H5 118.8 . . ?
C5 C6 C1 121.0(8) . . ?
C5 C6 C13 118.8(8) . . ?
C1 C6 C13 119.7(8) . . ?
O2 C7 C12 118.8(8) . . ?
O2 C7 C8 122.6(8) . . ?
C12 C7 C8 118.6(8) . . ?
C9 C8 C7 117.8(8) . . ?
C9 C8 C27 122.5(8) . . ?
C7 C8 C27 119.6(8) . . ?
C8 C9 C10 124.5(9) . . ?
C8 C9 H9 117.7 . . ?
C10 C9 H9 117.7 . . ?
C11 C10 C9 116.7(9) . . ?
C11 C10 C31 121.0(9) . . ?
C9 C10 C31 122.2(9) . . ?
C10 C11 C12 121.7(9) . . ?
C10 C11 H11 119.1 . . ?
C12 C11 H11 119.1 . . ?
C11 C12 C7 120.4(9) . . ?
C11 C12 C14 117.1(8) . . ?
C7 C12 C14 122.2(8) . . ?
N1 C13 C6 118.0(8) . . ?
N1 C13 H13A 107.8 . . ?
C6 C13 H13A 107.8 . . ?
N1 C13 H13B 107.8 . . ?
C6 C13 H13B 107.8 . . ?
H13A C13 H13B 107.1 . . ?
C12 C14 N1 118.5(8) . . ?
C12 C14 H14A 107.7 . . ?
N1 C14 H14A 107.7 . . ?
C12 C14 H14B 107.7 . . ?
N1 C14 H14B 107.7 . . ?
H14A C14 H14B 107.1 . . ?
N1 C15 C16 113.3(9) . . ?
N1 C15 H15A 108.9 . . ?
C16 C15 H15A 108.9 . . ?
N1 C15 H15B 108.9 . . ?
C16 C15 H15B 108.9 . . ?
H15A C15 H15B 107.7 . . ?
C15 C16 N2 111.3(9) . . ?
C15 C16 H16A 109.4 . . ?
N2 C16 H16A 109.4 . . ?
C15 C16 H16B 109.4 . . ?
N2 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
N2 C17 H17A 109.5 . . ?
N2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C18 H18A 109.5 . . ?
N2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C2 113.9(9) . . ?
C20 C19 C22 107.5(10) . . ?
C2 C19 C22 108.9(9) . . ?
C20 C19 C21 107.7(9) . . ?
C2 C19 C21 110.6(9) . . ?
C22 C19 C21 108.2(10) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C26 C23 C25 108.6(11) . . ?
C26 C23 C4 110.3(9) . . ?
C25 C23 C4 112.7(8) . . ?
C26 C23 C24 108.9(10) . . ?
C25 C23 C24 107.0(11) . . ?
C4 C23 C24 109.3(9) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C30 C27 C28 108.0(8) . . ?
C30 C27 C8 112.7(8) . . ?
C28 C27 C8 111.1(8) . . ?
C30 C27 C29 109.1(8) . . ?
C28 C27 C29 108.1(8) . . ?
C8 C27 C29 107.8(8) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C10 C31 C32 109.2(8) . . ?
C10 C31 C34 110.3(8) . . ?
C32 C31 C34 109.0(10) . . ?
C10 C31 C33 113.4(9) . . ?
C32 C31 C33 108.0(10) . . ?
C34 C31 C33 106.8(10) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O3 C35 C36 105.6(8) . . ?
O3 C35 H35A 110.6 . . ?
C36 C35 H35A 110.6 . . ?
O3 C35 H35B 110.6 . . ?
C36 C35 H35B 110.6 . . ?
H35A C35 H35B 108.8 . . ?
C35 C36 C37 101.3(8) . . ?
C35 C36 H36A 111.5 . . ?
C37 C36 H36A 111.5 . . ?
C35 C36 H36B 111.5 . . ?
C37 C36 H36B 111.5 . . ?
H36A C36 H36B 109.3 . . ?
C38 C37 C36 104.8(8) . . ?
C38 C37 H37A 110.8 . . ?
C36 C37 H37A 110.8 . . ?
C38 C37 H37B 110.8 . . ?
C36 C37 H37B 110.8 . . ?
H37A C37 H37B 108.9 . . ?
O3 C38 C37 105.7(8) . . ?
O3 C38 H38A 110.6 . . ?
C37 C38 H38A 110.6 . . ?
O3 C38 H38B 110.6 . . ?
C37 C38 H38B 110.6 . . ?
H38A C38 H38B 108.7 . . ?
O4 C39 C44 118.9(8) . . ?
O4 C39 C40 121.7(8) . . ?
C44 C39 C40 119.4(8) . . ?
C41 C40 C39 118.3(8) . . ?
C41 C40 C57 119.9(8) . . ?
C39 C40 C57 121.8(8) . . ?
C40 C41 C42 123.2(9) . . ?
C40 C41 H41 118.4 . . ?
C42 C41 H41 118.4 . . ?
C43 C42 C41 117.0(8) . . ?
C43 C42 C61 123.4(9) . . ?
C41 C42 C61 119.6(9) . . ?
C42 C43 C44 121.8(9) . . ?
C42 C43 H43 119.1 . . ?
C44 C43 H43 119.1 . . ?
C43 C44 C39 120.1(8) . . ?
C43 C44 C51 118.8(8) . . ?
C39 C44 C51 120.9(8) . . ?
O5 C45 C50 118.9(8) . . ?
O5 C45 C46 121.4(8) . . ?
C50 C45 C46 119.7(9) . . ?
C47 C46 C45 117.0(9) . . ?
C47 C46 C65 122.2(9) . . ?
C45 C46 C65 120.8(8) . . ?
C48 C47 C46 124.2(9) . . ?
C48 C47 H47 117.9 . . ?
C46 C47 H47 117.9 . . ?
C47 C48 C49 117.3(9) . . ?
C47 C48 C69 121.8(9) . . ?
C49 C48 C69 120.9(9) . . ?
C48 C49 C50 121.6(9) . . ?
C48 C49 H49 119.2 . . ?
C50 C49 H49 119.2 . . ?
C49 C50 C45 120.1(9) . . ?
C49 C50 C52 118.5(8) . . ?
C45 C50 C52 121.3(8) . . ?
N3 C51 C44 118.1(7) . . ?
N3 C51 H51A 107.8 . . ?
C44 C51 H51A 107.8 . . ?
N3 C51 H51B 107.8 . . ?
C44 C51 H51B 107.8 . . ?
H51A C51 H51B 107.1 . . ?
C50 C52 N3 119.0(8) . . ?
C50 C52 H52A 107.6 . . ?
N3 C52 H52A 107.6 . . ?
C50 C52 H52B 107.6 . . ?
N3 C52 H52B 107.6 . . ?
H52A C52 H52B 107.0 . . ?
C54 C53 N3 112.1(7) . . ?
C54 C53 H53A 109.2 . . ?
N3 C53 H53A 109.2 . . ?
C54 C53 H53B 109.2 . . ?
N3 C53 H53B 109.2 . . ?
H53A C53 H53B 107.9 . . ?
N4 C54 C53 112.2(7) . . ?
N4 C54 H54A 109.2 . . ?
C53 C54 H54A 109.2 . . ?
N4 C54 H54B 109.2 . . ?
C53 C54 H54B 109.2 . . ?
H54A C54 H54B 107.9 . . ?
N4 C55 H55A 109.5 . . ?
N4 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
N4 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
N4 C56 H56A 109.5 . . ?
N4 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
N4 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C60 C57 C40 113.3(8) . . ?
C60 C57 C59 107.1(8) . . ?
C40 C57 C59 109.4(8) . . ?
C60 C57 C58 105.9(8) . . ?
C40 C57 C58 112.7(7) . . ?
C59 C57 C58 108.1(8) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C64 C61 C42 112.9(9) . . ?
C64 C61 C63 110.1(11) . . ?
C42 C61 C63 109.1(9) . . ?
C64 C61 C62 107.0(9) . . ?
C42 C61 C62 108.7(9) . . ?
C63 C61 C62 108.9(11) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C66 C65 C68 107.3(9) . . ?
C66 C65 C67 108.9(9) . . ?
C68 C65 C67 109.4(9) . . ?
C66 C65 C46 111.6(8) . . ?
C68 C65 C46 110.5(8) . . ?
C67 C65 C46 109.0(8) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C70' C69 C70 140(2) . . ?
C70' C69 C72 42.9(16) . . ?
C70 C69 C72 109.7(16) . . ?
C70' C69 C71' 103(2) . . ?
C70 C69 C71' 52.8(19) . . ?
C72 C69 C71' 62(2) . . ?
C70' C69 C71 68.7(18) . . ?
C70 C69 C71 109.4(16) . . ?
C72 C69 C71 107.9(16) . . ?
C71' C69 C71 143(2) . . ?
C70' C69 C72' 120(3) . . ?
C70 C69 C72' 50(2) . . ?
C72 C69 C72' 133(2) . . ?
C71' C69 C72' 100(3) . . ?
C71 C69 C72' 60(2) . . ?
C70' C69 C48 108.9(16) . . ?
C70 C69 C48 109.3(12) . . ?
C72 C69 C48 111.0(13) . . ?
C71' C69 C48 107(2) . . ?
C71 C69 C48 109.5(12) . . ?
C72' C69 C48 115(2) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
C69 C70' H70D 109.5 . . ?
C69 C70' H70E 109.5 . . ?
H70D C70' H70E 109.5 . . ?
C69 C70' H70F 109.5 . . ?
H70D C70' H70F 109.5 . . ?
H70E C70' H70F 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
C69 C71' H71D 109.5 . . ?
C69 C71' H71E 109.5 . . ?
H71D C71' H71E 109.5 . . ?
C69 C71' H71F 109.5 . . ?
H71D C71' H71F 109.5 . . ?
H71E C71' H71F 109.5 . . ?
C69 C72 H72A 109.5 . . ?
C69 C72 H72B 109.5 . . ?
C69 C72 H72C 109.5 . . ?
C69 C72' H72D 109.5 . . ?
C69 C72' H72E 109.5 . . ?
H72D C72' H72E 109.5 . . ?
C69 C72' H72F 109.5 . . ?
H72D C72' H72F 109.5 . . ?
H72E C72' H72F 109.5 . . ?
O6 C73 C74 107.3(9) . . ?
O6 C73 H73A 110.3 . . ?
C74 C73 H73A 110.3 . . ?
O6 C73 H73B 110.3 . . ?
C74 C73 H73B 110.3 . . ?
H73A C73 H73B 108.5 . . ?
C73 C74 C75 108.8(10) . . ?
C73 C74 H74A 109.9 . . ?
C75 C74 H74A 109.9 . . ?
C73 C74 H74B 109.9 . . ?
C75 C74 H74B 109.9 . . ?
H74A C74 H74B 108.3 . . ?
C74 C75 C76 104.7(9) . . ?
C74 C75 H75A 110.8 . . ?
C76 C75 H75A 110.8 . . ?
C74 C75 H75B 110.8 . . ?
C76 C75 H75B 110.8 . . ?
H75A C75 H75B 108.9 . . ?
O6 C76 C75 106.0(8) . . ?
O6 C76 H76A 110.5 . . ?
C75 C76 H76A 110.5 . . ?
O6 C76 H76B 110.5 . . ?
C75 C76 H76B 110.5 . . ?
H76A C76 H76B 108.7 . . ?
O7 C77 N5 118.7(8) . . ?
O7 C77 N7 117.7(8) . . ?
N5 C77 N7 123.5(8) . . ?
O7 C77 Yb1 57.5(4) . . ?
N5 C77 Yb1 61.3(5) . . ?
N7 C77 Yb1 172.2(7) . . ?
C79 C78 C83 117.9(9) . . ?
C79 C78 N5 122.2(9) . . ?
C83 C78 N5 119.8(9) . . ?
C78 C79 C80 121.7(12) . . ?
C78 C79 H79 119.1 . . ?
C80 C79 H79 119.1 . . ?
C79 C80 C81 119.5(13) . . ?
C79 C80 H80 120.2 . . ?
C81 C80 H80 120.2 . . ?
C82 C81 C80 119.1(12) . . ?
C82 C81 H81 120.4 . . ?
C80 C81 H81 120.4 . . ?
C83 C82 C81 121.0(12) . . ?
C83 C82 H82 119.5 . . ?
C81 C82 H82 119.5 . . ?
C82 C83 C78 120.6(12) . . ?
C82 C83 H83 119.7 . . ?
C78 C83 H83 119.7 . . ?
O8 C84 N6 119.2(8) . . ?
O8 C84 N7 117.3(8) . . ?
N6 C84 N7 123.3(8) . . ?
O8 C84 Yb2 57.6(4) . . ?
N6 C84 Yb2 61.7(5) . . ?
N7 C84 Yb2 171.5(6) . . ?
C90 C85 C86 119.3(9) . . ?
C90 C85 N6 121.7(8) . . ?
C86 C85 N6 118.8(8) . . ?
C87 C86 C85 119.9(10) . . ?
C87 C86 H86 120.1 . . ?
C85 C86 H86 120.1 . . ?
C88 C87 C86 120.4(10) . . ?
C88 C87 H87 119.8 . . ?
C86 C87 H87 119.8 . . ?
C89 C88 C87 119.3(11) . . ?
C89 C88 H88 120.4 . . ?
C87 C88 H88 120.4 . . ?
C88 C89 C90 121.1(10) . . ?
C88 C89 H89 119.4 . . ?
C90 C89 H89 119.4 . . ?
C85 C90 C89 120.0(10) . . ?
C85 C90 H90 120.0 . . ?
C89 C90 H90 120.0 . . ?
C96 C91 C92 120.9(8) . . ?
C96 C91 N7 120.2(8) . . ?
C92 C91 N7 118.9(9) . . ?
C93 C92 C91 119.4(11) . . ?
C93 C92 H92 120.3 . . ?
C91 C92 H92 120.3 . . ?
C94 C93 C92 120.2(13) . . ?
C94 C93 H93 119.9 . . ?
C92 C93 H93 119.9 . . ?
C93 C94 C95 120.3(12) . . ?
C93 C94 H94 119.9 . . ?
C95 C94 H94 119.9 . . ?
C94 C95 C96 120.6(12) . . ?
C94 C95 H95 119.7 . . ?
C96 C95 H95 119.7 . . ?
C91 C96 C95 118.6(8) . . ?
C91 C96 H96 120.7 . . ?
C95 C96 H96 120.7 . . ?
C98 C97 C102 120.0 . . ?
C98 C97 C103 130.3 . . ?
C102 C97 C103 109.7 . . ?
C97 C98 C99 120.0 . . ?
C97 C98 H98 120.0 . . ?
C99 C98 H98 120.0 . . ?
C100 C99 C98 120.0 . . ?
C100 C99 H99 120.0 . . ?
C98 C99 H99 120.0 . . ?
C99 C100 C101 120.0 . . ?
C99 C100 H100 120.0 . . ?
C101 C100 H100 120.0 . . ?
C102 C101 C100 120.0 . . ?
C102 C101 H101 120.0 . . ?
C100 C101 H101 120.0 . . ?
C101 C102 C97 120.0 . . ?
C101 C102 H102 120.0 . . ?
C97 C102 H102 120.0 . . ?
C97 C103 H10A 109.5 . . ?
C97 C103 H10B 109.5 . . ?
H10A C103 H10B 109.5 . . ?
C97 C103 H10C 109.5 . . ?
H10A C103 H10C 109.5 . . ?
H10B C103 H10C 109.5 . . ?
C109 C104 C105 120.0 . . ?
C109 C104 C110 111.5 . . ?
C105 C104 C110 128.5 . . ?
C106 C105 C104 120.0 . . ?
C106 C105 H105 120.0 . . ?
C104 C105 H105 120.0 . . ?
C107 C106 C105 120.0 . . ?
C107 C106 H106 120.0 . . ?
C105 C106 H106 120.0 . . ?
C106 C107 C108 120.0 . . ?
C106 C107 H107 120.0 . . ?
C108 C107 H107 120.0 . . ?
C107 C108 C109 120.0 . . ?
C107 C108 H108 120.0 . . ?
C109 C108 H108 120.0 . . ?
C104 C109 C108 120.0 . . ?
C104 C109 H109 120.0 . . ?
C108 C109 H109 120.0 . . ?
C104 C110 H11D 109.5 . . ?
C104 C110 H11E 109.5 . . ?
H11D C110 H11E 109.5 . . ?
C104 C110 H11F 109.5 . . ?
H11D C110 H11F 109.5 . . ?
H11E C110 H11F 109.5 . . ?
C112 C111 C116 120.0 . . ?
C112 C111 C117 111.3 . . ?
C116 C111 C117 128.6 . . ?
C113 C112 C111 120.0 . . ?
C113 C112 H112 120.0 . . ?
C111 C112 H112 120.0 . . ?
C114 C113 C112 120.0 . . ?
C114 C113 H113 120.0 . . ?
C112 C113 H113 120.0 . . ?
C115 C114 C113 120.0 . . ?
C115 C114 H114 120.0 . . ?
C113 C114 H114 120.0 . . ?
C114 C115 C116 120.0 . . ?
C114 C115 H115 120.0 . . ?
C116 C115 H115 120.0 . . ?
C115 C116 C111 120.0 . . ?
C115 C116 H116 120.0 . . ?
C111 C116 H116 120.0 . . ?
C111 C117 H11A 109.5 . . ?
C111 C117 H11B 109.5 . . ?
H11A C117 H11B 109.5 . . ?
C111 C117 H11C 109.5 . . ?
H11A C117 H11C 109.5 . . ?
H11B C117 H11C 109.5 . . ?
C120 C118 C119 149.3(18) 2_656 2_656 ?
C120 C118 C119 144.7(15) 2_656 . ?
C119 C118 C119 8.3(3) 2_656 . ?
C120 C118 C123 29.0(13) 2_656 . ?
C119 C118 C123 127.0(3) 2_656 . ?
C119 C118 C123 120.0 . . ?
C120 C118 C121 33.7(10) 2_656 2_656 ?
C119 C118 C121 121.0(6) 2_656 2_656 ?
C119 C118 C121 114.1(3) . 2_656 ?
C123 C118 C121 6.2(3) . 2_656 ?
C120 C118 C124 109.4(14) 2_656 . ?
C119 C118 C124 98.6(3) 2_656 . ?
C119 C118 C124 105.1 . . ?
C123 C118 C124 134.1 . . ?
C121 C118 C124 140.2(3) 2_656 . ?
C119 C119 C118 145.3(9) 2_656 2_656 ?
C119 C119 C120 141.4(5) 2_656 . ?
C118 C119 C120 7.1(3) 2_656 . ?
C119 C119 C118 26.5(7) 2_656 . ?
C118 C119 C118 125.9(3) 2_656 . ?
C120 C119 C118 120.0 . . ?
C119 C119 C120 31.1(4) 2_656 2_656 ?
C118 C119 C120 119.49(12) 2_656 2_656 ?
C120 C119 C120 113.73(16) . 2_656 ?
C118 C119 C120 6.7(2) . 2_656 ?
C118 C120 C123 142.5(18) 2_656 2_656 ?
C118 C120 C119 23.5(15) 2_656 . ?
C123 C120 C119 125.4(5) 2_656 . ?
C118 C120 C121 138.6(14) 2_656 . ?
C123 C120 C121 6.3(5) 2_656 . ?
C119 C120 C121 120.0 . . ?
C118 C120 C119 28.6(13) 2_656 2_656 ?
C123 C120 C119 118.3(7) 2_656 2_656 ?
C119 C120 C119 7.47(19) . 2_656 ?
C121 C120 C119 112.99(17) . 2_656 ?
C118 C120 C124 60.9(11) 2_656 2_656 ?
C123 C120 C124 148.9(7) 2_656 2_656 ?
C119 C120 C124 82.6(3) . 2_656 ?
C121 C120 C124 155.3(2) . 2_656 ?
C119 C120 C124 88.93(11) 2_656 2_656 ?
C123 C121 C122 143.5(19) 2_656 2_656 ?
C123 C121 C122 138.7(17) 2_656 . ?
C122 C121 C122 6.6(3) 2_656 . ?
C123 C121 C120 22.7(15) 2_656 . ?
C122 C121 C120 126.0(2) 2_656 . ?
C122 C121 C120 120.0 . . ?
C123 C121 C118 28.4(12) 2_656 2_656 ?
C122 C121 C118 118.5(6) 2_656 2_656 ?
C122 C121 C118 112.6(3) . 2_656 ?
C120 C121 C118 7.8(3) . 2_656 ?
C122 C122 C121 148.0(8) 2_656 2_656 ?
C122 C122 C121 25.4(6) 2_656 . ?
C121 C122 C121 127.1(3) 2_656 . ?
C122 C122 C123 142.3(4) 2_656 . ?
C121 C122 C123 7.7(3) 2_656 . ?
C121 C122 C123 120.0 . . ?
C122 C122 C123 31.2(4) 2_656 2_656 ?
C121 C122 C123 120.00(9) 2_656 2_656 ?
C121 C122 C123 7.29(19) . 2_656 ?
C123 C122 C123 113.01(17) . 2_656 ?
C121 C123 C120 151(2) 2_656 2_656 ?
C121 C123 C122 28.7(16) 2_656 . ?
C120 C123 C122 127.6(5) 2_656 . ?
C121 C123 C118 145.4(16) 2_656 . ?
C120 C123 C118 8.5(5) 2_656 . ?
C122 C123 C118 120.0 . . ?
C121 C123 C122 34.0(15) 2_656 2_656 ?
C120 C123 C122 121.3(7) 2_656 2_656 ?
C122 C123 C122 6.49(19) . 2_656 ?
C118 C123 C122 113.76(17) . 2_656 ?
C118 C124 C120 9.7(3) . 2_656 ?
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 2.109(6) . ?
Yb1 O2 2.114(6) . ?
Yb1 O7 2.325(6) . ?
Yb1 O3 2.377(6) . ?
Yb1 N5 2.407(7) . ?
Yb1 N1 2.533(7) . ?
Yb1 N2 2.534(8) . ?
Yb1 C77 2.745(9) . ?
Yb2 O5 2.095(6) . ?
Yb2 O4 2.103(6) . ?
Yb2 O8 2.313(6) . ?
Yb2 O6 2.399(6) . ?
Yb2 N6 2.403(7) . ?
Yb2 N4 2.522(7) . ?
Yb2 N3 2.551(7) . ?
Yb2 C84 2.731(9) . ?
O1 C1 1.333(10) . ?
O2 C7 1.341(10) . ?
O3 C38 1.453(11) . ?
O3 C35 1.455(11) . ?
O4 C39 1.329(10) . ?
O5 C45 1.346(11) . ?
O6 C76 1.452(11) . ?
O6 C73 1.455(12) . ?
O7 C77 1.265(10) . ?
O8 C84 1.284(10) . ?
N1 C15 1.471(12) . ?
N1 C13 1.492(11) . ?
N1 C14 1.497(11) . ?
N2 C17 1.426(14) . ?
N2 C18 1.476(15) . ?
N2 C16 1.497(13) . ?
N3 C51 1.483(11) . ?
N3 C52 1.494(12) . ?
N3 C53 1.504(11) . ?
N4 C56 1.474(11) . ?
N4 C54 1.478(11) . ?
N4 C55 1.479(11) . ?
N5 C77 1.305(11) . ?
N5 C78 1.432(12) . ?
N6 C84 1.293(11) . ?
N6 C85 1.439(11) . ?
N7 C77 1.407(11) . ?
N7 C84 1.417(11) . ?
N7 C91 1.442(10) . ?
C1 C2 1.413(13) . ?
C1 C6 1.420(12) . ?
C2 C3 1.404(12) . ?
C2 C19 1.531(13) . ?
C3 C4 1.383(13) . ?
C3 H3 0.9500 . ?
C4 C5 1.400(13) . ?
C4 C23 1.528(13) . ?
C5 C6 1.371(12) . ?
C5 H5 0.9500 . ?
C6 C13 1.508(12) . ?
C7 C12 1.405(12) . ?
C7 C8 1.429(12) . ?
C8 C9 1.376(13) . ?
C8 C27 1.547(13) . ?
C9 C10 1.395(14) . ?
C9 H9 0.9500 . ?
C10 C11 1.382(14) . ?
C10 C31 1.518(13) . ?
C11 C12 1.396(12) . ?
C11 H11 0.9500 . ?
C12 C14 1.494(13) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.494(12) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.507(14) . ?
C19 C22 1.536(16) . ?
C19 C21 1.543(14) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C26 1.513(16) . ?
C23 C25 1.526(15) . ?
C23 C24 1.547(16) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C30 1.527(13) . ?
C27 C28 1.540(13) . ?
C27 C29 1.559(13) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.519(15) . ?
C31 C34 1.520(15) . ?
C31 C33 1.534(15) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.490(13) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.527(15) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.513(13) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C44 1.407(12) . ?
C39 C40 1.421(12) . ?
C40 C41 1.394(13) . ?
C40 C57 1.527(12) . ?
C41 C42 1.410(13) . ?
C41 H41 0.9500 . ?
C42 C43 1.397(13) . ?
C42 C61 1.525(13) . ?
C43 C44 1.398(12) . ?
C43 H43 0.9500 . ?
C44 C51 1.529(12) . ?
C45 C50 1.408(13) . ?
C45 C46 1.431(13) . ?
C46 C47 1.400(13) . ?
C46 C65 1.542(14) . ?
C47 C48 1.392(14) . ?
C47 H47 0.9500 . ?
C48 C49 1.394(14) . ?
C48 C69 1.559(13) . ?
C49 C50 1.397(13) . ?
C49 H49 0.9500 . ?
C50 C52 1.486(13) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.492(13) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C60 1.519(12) . ?
C57 C59 1.535(13) . ?
C57 C58 1.540(13) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C64 1.518(15) . ?
C61 C63 1.527(17) . ?
C61 C62 1.534(15) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C66 1.523(13) . ?
C65 C68 1.532(14) . ?
C65 C67 1.533(15) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 C70' 1.486(18) . ?
C69 C70 1.507(16) . ?
C69 C72 1.514(16) . ?
C69 C71' 1.520(19) . ?
C69 C71 1.524(16) . ?
C69 C72' 1.53(5) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C70' H70D 0.9800 . ?
C70' H70E 0.9800 . ?
C70' H70F 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C71' H71D 0.9800 . ?
C71' H71E 0.9800 . ?
C71' H71F 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C72' H72D 0.9800 . ?
C72' H72E 0.9800 . ?
C72' H72F 0.9800 . ?
C73 C74 1.463(15) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 C75 1.473(13) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 C76 1.518(14) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C78 C79 1.371(14) . ?
C78 C83 1.406(14) . ?
C79 C80 1.375(16) . ?
C79 H79 0.9500 . ?
C80 C81 1.398(19) . ?
C80 H80 0.9500 . ?
C81 C82 1.371(19) . ?
C81 H81 0.9500 . ?
C82 C83 1.364(15) . ?
C82 H82 0.9500 . ?
C83 H83 0.9500 . ?
C85 C90 1.372(13) . ?
C85 C86 1.410(13) . ?
C86 C87 1.385(14) . ?
C86 H86 0.9500 . ?
C87 C88 1.382(15) . ?
C87 H87 0.9500 . ?
C88 C89 1.379(16) . ?
C88 H88 0.9500 . ?
C89 C90 1.388(14) . ?
C89 H89 0.9500 . ?
C90 H90 0.9500 . ?
C91 C96 1.369(10) . ?
C91 C92 1.397(13) . ?
C92 C93 1.369(15) . ?
C92 H92 0.9500 . ?
C93 C94 1.37(2) . ?
C93 H93 0.9500 . ?
C94 C95 1.38(2) . ?
C94 H94 0.9500 . ?
C95 C96 1.387(13) . ?
C95 H95 0.9500 . ?
C96 H96 0.9500 . ?
C97 C98 1.3900 . ?
C97 C102 1.3901 . ?
C97 C103 1.5726 . ?
C98 C99 1.3900 . ?
C98 H98 0.9500 . ?
C99 C100 1.3899 . ?
C99 H99 0.9500 . ?
C100 C101 1.3900 . ?
C100 H100 0.9500 . ?
C101 C102 1.3899 . ?
C101 H101 0.9500 . ?
C102 H102 0.9500 . ?
C103 H10A 0.9800 . ?
C103 H10B 0.9800 . ?
C103 H10C 0.9800 . ?
C104 C109 1.3900 . ?
C104 C105 1.3900 . ?
C104 C110 1.4638 . ?
C105 C106 1.3900 . ?
C105 H105 0.9500 . ?
C106 C107 1.3900 . ?
C106 H106 0.9500 . ?
C107 C108 1.3900 . ?
C107 H107 0.9500 . ?
C108 C109 1.3900 . ?
C108 H108 0.9500 . ?
C109 H109 0.9500 . ?
C110 H11D 0.9800 . ?
C110 H11E 0.9800 . ?
C110 H11F 0.9800 . ?
C111 C112 1.3900 . ?
C111 C116 1.3900 . ?
C111 C117 1.5324 . ?
C112 C113 1.3900 . ?
C112 H112 0.9500 . ?
C113 C114 1.3900 . ?
C113 H113 0.9500 . ?
C114 C115 1.3900 . ?
C114 H114 0.9500 . ?
C115 C116 1.3900 . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
C117 H11A 0.9800 . ?
C117 H11B 0.9800 . ?
C117 H11C 0.9800 . ?
C118 C120 0.339(6) 2_656 ?
C118 C119 1.088(8) 2_656 ?
C118 C119 1.3900 . ?
C118 C123 1.3900 . ?
C118 C121 1.6592 2_656 ?
C118 C124 1.7656 . ?
C119 C119 0.350(10) 2_656 ?
C119 C118 1.088(8) 2_656 ?
C119 C120 1.3900 . ?
C119 C120 1.678(8) 2_656 ?
C120 C118 0.339(6) 2_656 ?
C120 C123 1.1058 2_656 ?
C120 C121 1.3900 . ?
C120 C119 1.678(8) 2_656 ?
C120 C124 1.905(5) 2_656 ?
C121 C123 0.315(5) 2_656 ?
C121 C122 1.124(8) 2_656 ?
C121 C122 1.3900 . ?
C121 C118 1.6593 2_656 ?
C122 C122 0.303(10) 2_656 ?
C122 C121 1.124(8) 2_656 ?
C122 C123 1.3900 . ?
C122 C123 1.640(8) 2_656 ?
C123 C121 0.315(5) 2_656 ?
C123 C120 1.1058 2_656 ?
C123 C122 1.640(8) 2_656 ?
C124 C120 1.905(5) 2_656 ?
