# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 2292786'
loop_
_audit_author_name
_audit_author_address
'Andrey Ilyukhin'
;Kurnakov Institute of General and Inorganic Chemistry Russian Academy of Sciences 
Russia
;
_audit_update_record             
;
2023-09-04 deposited with the CCDC.	2023-11-06 downloaded from the CCDC.
;

_audit_creation_date             2019-03-06T19:05:37-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C20 H20 N O6 Yb'
_chemical_formula_sum            'C20 H20 N O6 Yb'
_chemical_formula_weight         543.41

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_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                   9.3312(2)
_cell_length_b                   11.6285(3)
_cell_length_c                   18.2162(5)
_cell_angle_alpha                90
_cell_angle_beta                 96.5070(10)
_cell_angle_gamma                90
_cell_volume                     1963.87(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9025
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      35.61

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_crystal_density_diffrn    1.838
_exptl_crystal_F_000             1060
_exptl_special_details           
;
 The following wavelength and cell were deduced by SADABS from the
 direction cosines etc. They are given here for emergency use only:
 CELL 0.71075    9.340   11.637   18.233   89.987   96.506   90.009
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    4.798
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_correction_T_min  0.4024
_exptl_absorpt_correction_T_max  0.5675
_shelx_estimated_absorpt_T_min   0.347
_shelx_estimated_absorpt_T_max   0.479

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX3 CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_number            43043
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.082
_diffrn_reflns_theta_max         36.13
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.906
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.906
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.906
_reflns_Friedel_coverage         0
_reflns_number_total             8524
_reflns_number_gt                7407
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2018 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0100P)²+3.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         8524
_refine_ls_number_parameters     253
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0269
_refine_ls_wR_factor_ref         0.0474
_refine_ls_wR_factor_gt          0.0455
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.959
_refine_diff_density_min         -2.147
_refine_diff_density_rms         0.143

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.385 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.27705(2) 0.50669(2) 0.26059(2) 0.00910(2) Uani 1 1 d . . . . .
O1 O 0.23351(16) 0.31635(12) 0.24495(8) 0.0155(3) Uani 1 1 d . . . . .
O2 O 0.11599(16) 0.16943(12) 0.18650(8) 0.0147(3) Uani 1 1 d . . . . .
O3 O 0.35782(16) 0.58258(13) 0.16146(8) 0.0162(3) Uani 1 1 d . . . . .
O4 O 0.50673(16) 0.44742(12) 0.26961(8) 0.0146(3) Uani 1 1 d . . . . .
O5 O 0.08363(16) 0.59176(12) 0.29629(8) 0.0139(3) Uani 1 1 d . . . . .
O6 O 0.28421(16) 0.45634(12) 0.37990(8) 0.0147(3) Uani 1 1 d . . . . .
N1 N 0.07654(18) 0.46776(13) 0.16045(9) 0.0109(3) Uani 1 1 d . . . . .
C1 C 0.0439(2) 0.35750(16) 0.15083(11) 0.0113(3) Uani 1 1 d . . . . .
C2 C -0.0688(2) 0.31644(17) 0.09976(12) 0.0156(4) Uani 1 1 d . . . . .
H2A H -0.089233 0.236491 0.096038 0.019 Uiso 1 1 calc R U . . .
C3 C -0.1481(2) 0.39330(18) 0.05571(12) 0.0170(4) Uani 1 1 d . . . . .
H3A H -0.223638 0.367325 0.020253 0.02 Uiso 1 1 calc R U . . .
C4 C -0.1170(2) 0.51221(17) 0.06316(11) 0.0138(3) Uani 1 1 d . . . . .
C5 C -0.1931(2) 0.59666(19) 0.01802(12) 0.0177(4) Uani 1 1 d . . . . .
H5A H -0.267262 0.574049 -0.01924 0.021 Uiso 1 1 calc R U . . .
C6 C -0.1599(2) 0.71052(19) 0.02801(13) 0.0193(4) Uani 1 1 d . . . . .
H6A H -0.210669 0.766617 -0.002683 0.023 Uiso 1 1 calc R U . . .
C7 C -0.0512(2) 0.74523(18) 0.08339(12) 0.0174(4) Uani 1 1 d . . . . .
H7A H -0.031243 0.824825 0.090482 0.021 Uiso 1 1 calc R U . . .
C8 C 0.0267(2) 0.66616(17) 0.12736(12) 0.0142(4) Uani 1 1 d . . . . .
H8A H 0.100638 0.690746 0.164156 0.017 Uiso 1 1 calc R U . . .
C9 C -0.0042(2) 0.54761(16) 0.11740(11) 0.0114(3) Uani 1 1 d . . . . .
C10 C 0.1385(2) 0.27420(16) 0.19768(11) 0.0117(3) Uani 1 1 d . . . . .
C11 C 0.4885(3) 0.7178(2) 0.09929(15) 0.0271(5) Uani 1 1 d . . . . .
H11A H 0.588782 0.741841 0.097664 0.041 Uiso 1 1 calc R U . . .
H11B H 0.44803 0.69116 0.050255 0.041 Uiso 1 1 calc R U . . .
H11C H 0.43199 0.783102 0.114181 0.041 Uiso 1 1 calc R U . . .
C12 C 0.4835(2) 0.62146(18) 0.15435(12) 0.0164(4) Uani 1 1 d . . . . .
C13 C 0.6109(2) 0.58035(19) 0.19257(12) 0.0182(4) Uani 1 1 d . . . . .
H13A H 0.699151 0.614702 0.18278 0.022 Uiso 1 1 calc R U . . .
C14 C 0.6167(2) 0.49079(17) 0.24492(12) 0.0154(3) Uani 1 1 d . . . . .
C15 C 0.7601(2) 0.4400(2) 0.27431(13) 0.0203(4) Uani 1 1 d . . . . .
H15A H 0.837165 0.479303 0.251868 0.03 Uiso 1 1 calc R U . . .
H15B H 0.775336 0.449583 0.328078 0.03 Uiso 1 1 calc R U . . .
H15C H 0.761156 0.3579 0.262135 0.03 Uiso 1 1 calc R U . . .
C16 C -0.0646(3) 0.71428(19) 0.35745(13) 0.0212(4) Uani 1 1 d . . . . .
H16A H -0.0833 0.731676 0.408138 0.032 Uiso 1 1 calc R U . . .
H16B H -0.031052 0.783907 0.334364 0.032 Uiso 1 1 calc R U . . .
H16C H -0.153661 0.687076 0.329053 0.032 Uiso 1 1 calc R U . . .
C17 C 0.0493(2) 0.62237(16) 0.35866(12) 0.0135(3) Uani 1 1 d . . . . .
C18 C 0.1096(2) 0.57600(17) 0.42599(12) 0.0154(4) Uani 1 1 d . . . . .
H18A H 0.071877 0.600592 0.469681 0.018 Uiso 1 1 calc R U . . .
C19 C 0.2224(2) 0.49535(17) 0.43311(11) 0.0138(3) Uani 1 1 d . . . . .
C20 C 0.2766(3) 0.4508(2) 0.50845(13) 0.0219(4) Uani 1 1 d . . . . .
H20A H 0.221816 0.486211 0.545315 0.033 Uiso 1 1 calc R U . . .
H20B H 0.264432 0.367088 0.509513 0.033 Uiso 1 1 calc R U . . .
H20C H 0.379047 0.469842 0.519726 0.033 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 O3 2.2172(15) . ?
Yb1 O5 2.2194(14) . ?
Yb1 O4 2.2395(14) . ?
Yb1 O6 2.2445(15) . ?
Yb1 O1 2.2624(14) . ?
Yb1 O2 2.2996(14) 2 ?
Yb1 N1 2.5020(17) . ?
Yb1 C10 3.1557(19) . ?
Yb1 C12 3.176(2) . ?
O1 C10 1.263(2) . ?
O2 C10 1.249(2) . ?
O3 C12 1.277(3) . ?
O4 C14 1.270(2) . ?
O5 C17 1.266(2) . ?
O6 C19 1.267(2) . ?
N1 C1 1.325(2) . ?
N1 C9 1.382(2) . ?
C1 C2 1.406(3) . ?
C1 C10 1.508(3) . ?
C2 C3 1.362(3) . ?
C2 H2A 0.95 . ?
C3 C4 1.416(3) . ?
C3 H3A 0.95 . ?
C4 C5 1.419(3) . ?
C4 C9 1.421(3) . ?
C5 C6 1.367(3) . ?
C5 H5A 0.95 . ?
C6 C7 1.406(3) . ?
C6 H6A 0.95 . ?
C7 C8 1.372(3) . ?
C7 H7A 0.95 . ?
C8 C9 1.416(3) . ?
C8 H8A 0.95 . ?
C11 C12 1.508(3) . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C12 C13 1.392(3) . ?
C13 C14 1.409(3) . ?
C13 H13A 0.95 . ?
C14 C15 1.505(3) . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
C16 C17 1.506(3) . ?
C16 H16A 0.98 . ?
C16 H16B 0.98 . ?
C16 H16C 0.98 . ?
C17 C18 1.398(3) . ?
C18 C19 1.405(3) . ?
C18 H18A 0.95 . ?
C19 C20 1.500(3) . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?

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
O3 Yb1 O5 115.09(5) . . ?
O3 Yb1 O4 76.79(5) . . ?
O5 Yb1 O4 156.78(6) . . ?
O3 Yb1 O6 156.47(6) . . ?
O5 Yb1 O6 76.61(5) . . ?
O4 Yb1 O6 85.73(5) . . ?
O3 Yb1 O1 111.08(6) . . ?
O5 Yb1 O1 109.42(5) . . ?
O4 Yb1 O1 82.24(5) . . ?
O6 Yb1 O1 81.49(5) . . ?
O3 Yb1 O2 80.93(6) . 2 ?
O5 Yb1 O2 80.74(5) . 2 ?
O4 Yb1 O2 81.73(5) . 2 ?
O6 Yb1 O2 81.08(5) . 2 ?
O1 Yb1 O2 157.08(5) . 2 ?
O3 Yb1 N1 76.90(5) . . ?
O5 Yb1 N1 74.25(5) . . ?
O4 Yb1 N1 128.92(5) . . ?
O6 Yb1 N1 126.62(5) . . ?
O1 Yb1 N1 67.81(5) . . ?
O2 Yb1 N1 135.04(5) 2 . ?
O3 Yb1 C10 102.03(5) . . ?
O5 Yb1 C10 100.07(5) . . ?
O4 Yb1 C10 96.45(5) . . ?
O6 Yb1 C10 95.40(5) . . ?
O1 Yb1 C10 19.24(5) . . ?
O2 Yb1 C10 176.13(5) 2 . ?
N1 Yb1 C10 48.58(5) . . ?
O3 Yb1 C12 18.32(6) . . ?
O5 Yb1 C12 124.13(5) . . ?
O4 Yb1 C12 62.12(5) . . ?
O6 Yb1 C12 138.26(6) . . ?
O1 Yb1 C12 116.56(6) . . ?
O2 Yb1 C12 69.21(5) 2 . ?
N1 Yb1 C12 94.99(5) . . ?
C10 Yb1 C12 113.00(5) . . ?
C10 O1 Yb1 124.59(12) . . ?
C10 O2 Yb1 132.64(13) . 2_545 ?
C12 O3 Yb1 128.63(14) . . ?
C14 O4 Yb1 131.02(13) . . ?
C17 O5 Yb1 133.27(13) . . ?
C19 O6 Yb1 132.95(13) . . ?
C1 N1 C9 118.22(17) . . ?
C1 N1 Yb1 114.40(13) . . ?
C9 N1 Yb1 127.33(12) . . ?
N1 C1 C2 124.02(18) . . ?
N1 C1 C10 115.84(17) . . ?
C2 C1 C10 120.13(17) . . ?
C3 C2 C1 118.85(18) . . ?
C3 C2 H2A 120.6 . . ?
C1 C2 H2A 120.6 . . ?
C2 C3 C4 119.51(19) . . ?
C2 C3 H3A 120.2 . . ?
C4 C3 H3A 120.2 . . ?
C3 C4 C5 122.47(18) . . ?
C3 C4 C9 118.49(18) . . ?
C5 C4 C9 119.03(18) . . ?
C6 C5 C4 120.2(2) . . ?
C6 C5 H5A 119.9 . . ?
C4 C5 H5A 119.9 . . ?
C5 C6 C7 120.49(19) . . ?
C5 C6 H6A 119.8 . . ?
C7 C6 H6A 119.8 . . ?
C8 C7 C6 121.2(2) . . ?
C8 C7 H7A 119.4 . . ?
C6 C7 H7A 119.4 . . ?
C7 C8 C9 119.42(19) . . ?
C7 C8 H8A 120.3 . . ?
C9 C8 H8A 120.3 . . ?
N1 C9 C8 119.45(18) . . ?
N1 C9 C4 120.87(17) . . ?
C8 C9 C4 119.67(17) . . ?
O2 C10 O1 125.57(18) . . ?
O2 C10 C1 117.23(18) . . ?
O1 C10 C1 117.20(16) . . ?
O2 C10 Yb1 161.66(14) . . ?
O1 C10 Yb1 36.17(9) . . ?
C1 C10 Yb1 81.06(10) . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O3 C12 C13 124.7(2) . . ?
O3 C12 C11 115.4(2) . . ?
C13 C12 C11 119.9(2) . . ?
O3 C12 Yb1 33.06(10) . . ?
C13 C12 Yb1 95.37(13) . . ?
C11 C12 Yb1 141.64(15) . . ?
C12 C13 C14 123.85(19) . . ?
C12 C13 H13A 118.1 . . ?
C14 C13 H13A 118.1 . . ?
O4 C14 C13 124.25(19) . . ?
O4 C14 C15 116.06(19) . . ?
C13 C14 C15 119.68(19) . . ?
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 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O5 C17 C18 124.12(18) . . ?
O5 C17 C16 115.89(19) . . ?
C18 C17 C16 119.99(19) . . ?
C17 C18 C19 124.14(19) . . ?
C17 C18 H18A 117.9 . . ?
C19 C18 H18A 117.9 . . ?
O6 C19 C18 124.74(18) . . ?
O6 C19 C20 116.14(18) . . ?
C18 C19 C20 119.12(18) . . ?
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 . . ?


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

data_2
_database_code_depnum_ccdc_archive 'CCDC 2292787'
loop_
_audit_author_name
_audit_author_address
'Andrey Ilyukhin'
;Kurnakov Institute of General and Inorganic Chemistry Russian Academy of Sciences 
Russia
;
_audit_update_record             
;
2023-09-04 deposited with the CCDC.	2023-11-06 downloaded from the CCDC.
;

_audit_creation_date             2023-01-28T21:53:02-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C32 H28 N3 O6 Yb'
_chemical_formula_sum            'C32 H28 N3 O6 Yb'
_chemical_formula_weight         723.61

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.1267(4)
_cell_length_b                   12.5770(5)
_cell_length_c                   12.5907(5)
_cell_angle_alpha                83.2460(10)
_cell_angle_beta                 71.9510(10)
_cell_angle_gamma                67.4820(10)
_cell_volume                     1408.44(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9899
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      28.35

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_crystal_density_diffrn    1.706
_exptl_crystal_F_000             718
_exptl_special_details           
;
 The following wavelength and cell were deduced by SADABS from the
 direction cosines etc. They are given here for emergency use only:
 CELL 0.71167   10.142   12.608   12.609   83.253   71.956   67.469
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    3.371
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_correction_T_min  0.6579
_exptl_absorpt_correction_T_max  0.746
_shelx_estimated_absorpt_T_min   0.452
_shelx_estimated_absorpt_T_max   0.552

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-3 CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_av_unetI/netI     0.0588
_diffrn_reflns_number            30295
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.274
_diffrn_reflns_theta_max         30.138
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.933
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.933
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.933
_reflns_Friedel_coverage         0
_reflns_number_total             7753
_reflns_number_gt                6648
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2018 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
w=1/[σ²(Fo²)+(0.0100P)²+1.0000P] where P=(Fo²+2Fc²)/3
;
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         7753
_refine_ls_number_parameters     383
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0348
_refine_ls_wR_factor_ref         0.0582
_refine_ls_wR_factor_gt          0.0533
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.442
_refine_diff_density_min         -1.378
_refine_diff_density_rms         0.152

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.385 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.21844(2) 0.25332(2) 0.23635(2) 0.01893(4) Uani 1 1 d . . . . .
O1 O -0.0269(2) 0.3154(2) 0.25379(19) 0.0285(5) Uani 1 1 d . . . . .
O2 O -0.2658(3) 0.3550(2) 0.3506(2) 0.0395(7) Uani 1 1 d . . . . .
O3 O 0.4137(3) 0.08568(18) 0.23202(19) 0.0267(5) Uani 1 1 d . . . . .
O4 O 0.1912(3) 0.1246(2) 0.1380(2) 0.0324(6) Uani 1 1 d . . . . .
O5 O 0.3067(2) 0.27922(18) 0.37170(18) 0.0227(5) Uani 1 1 d . . . . .
O6 O 0.1264(2) 0.44807(18) 0.26423(18) 0.0247(5) Uani 1 1 d . . . . .
N1 N 0.0663(3) 0.1811(2) 0.4177(2) 0.0205(6) Uani 1 1 d . . . . .
N2 N 0.4491(3) 0.2965(2) 0.1269(2) 0.0211(6) Uani 1 1 d . . . . .
N3 N 0.2194(3) 0.3311(2) 0.0444(2) 0.0212(6) Uani 1 1 d . . . . .
C1 C -0.0797(3) 0.2303(3) 0.4318(3) 0.0216(7) Uani 1 1 d . . . . .
C2 C -0.1889(4) 0.2130(3) 0.5270(3) 0.0277(8) Uani 1 1 d . . . . .
H2A H -0.292239 0.25228 0.534188 0.033 Uiso 1 1 calc R U . . .
C3 C -0.1437(4) 0.1398(3) 0.6074(3) 0.0268(8) Uani 1 1 d . . . . .
H3A H -0.215418 0.126111 0.671137 0.032 Uiso 1 1 calc R U . . .
C4 C 0.0106(4) 0.0834(3) 0.5965(3) 0.0226(7) Uani 1 1 d . . . . .
C5 C 0.0655(4) 0.0043(3) 0.6766(3) 0.0291(8) Uani 1 1 d . . . . .
H5A H -0.00249 -0.013597 0.740284 0.035 Uiso 1 1 calc R U . . .
C6 C 0.2141(4) -0.0459(3) 0.6633(3) 0.0330(8) Uani 1 1 d . . . . .
H6A H 0.249453 -0.098669 0.717774 0.04 Uiso 1 1 calc R U . . .
C7 C 0.3167(4) -0.0207(3) 0.5693(3) 0.0311(8) Uani 1 1 d . . . . .
H7A H 0.420693 -0.055945 0.561396 0.037 Uiso 1 1 calc R U . . .
C8 C 0.2679(4) 0.0542(3) 0.4891(3) 0.0252(7) Uani 1 1 d . . . . .
H8A H 0.338157 0.070308 0.425917 0.03 Uiso 1 1 calc R U . . .
C9 C 0.1138(4) 0.1076(3) 0.5000(3) 0.0208(7) Uani 1 1 d . . . . .
C10 C -0.1308(4) 0.3074(3) 0.3388(3) 0.0250(7) Uani 1 1 d . . . . .
C11 C 0.5947(5) -0.1023(3) 0.2240(4) 0.0548(12) Uani 1 1 d . . . . .
H11A H 0.666791 -0.066056 0.218118 0.082 Uiso 1 1 calc R U . . .
H11B H 0.64092 -0.167991 0.172736 0.082 Uiso 1 1 calc R U . . .
H11C H 0.563818 -0.12894 0.300742 0.082 Uiso 1 1 calc R U . . .
C12 C 0.4600(4) -0.0160(3) 0.1939(3) 0.0323(9) Uani 1 1 d . . . . .
C13 C 0.3949(5) -0.0500(3) 0.1301(3) 0.0411(10) Uani 1 1 d . . . . .
H13A H 0.439622 -0.127085 0.103714 0.049 Uiso 1 1 calc R U . . .
C14 C 0.2663(4) 0.0227(3) 0.1019(3) 0.0346(9) Uani 1 1 d . . . . .
C15 C 0.2079(5) -0.0219(4) 0.0268(4) 0.0541(12) Uani 1 1 d . . . . .
H15A H 0.135308 0.042905 -0.001 0.081 Uiso 1 1 calc R U . . .
H15B H 0.159492 -0.074229 0.069101 0.081 Uiso 1 1 calc R U . . .
H15C H 0.291064 -0.063274 -0.036467 0.081 Uiso 1 1 calc R U . . .
C16 C 0.3888(4) 0.3374(3) 0.5042(3) 0.0327(8) Uani 1 1 d . . . . .
H16A H 0.377247 0.272301 0.552115 0.049 Uiso 1 1 calc R U . . .
H16B H 0.356951 0.405017 0.550659 0.049 Uiso 1 1 calc R U . . .
H16C H 0.493717 0.317713 0.460763 0.049 Uiso 1 1 calc R U . . .
C17 C 0.2940(4) 0.3636(3) 0.4259(3) 0.0223(7) Uani 1 1 d . . . . .
C18 C 0.1995(4) 0.4766(3) 0.4163(3) 0.0245(7) Uani 1 1 d . . . . .
H18A H 0.190296 0.532814 0.465101 0.029 Uiso 1 1 calc R U . . .
C19 C 0.1176(3) 0.5119(3) 0.3388(3) 0.0209(7) Uani 1 1 d . . . . .
C20 C 0.0129(4) 0.6364(3) 0.3406(3) 0.0292(8) Uani 1 1 d . . . . .
H20A H -0.082298 0.639631 0.333667 0.044 Uiso 1 1 calc R U . . .
H20B H 0.057818 0.677799 0.278053 0.044 Uiso 1 1 calc R U . . .
H20C H -0.004396 0.672273 0.411127 0.044 Uiso 1 1 calc R U . . .
C21 C 0.5618(4) 0.2804(3) 0.1676(3) 0.0246(7) Uani 1 1 d . . . . .
H21A H 0.55468 0.252878 0.24192 0.03 Uiso 1 1 calc R U . . .
C22 C 0.6901(4) 0.3019(3) 0.1069(3) 0.0310(8) Uani 1 1 d . . . . .
H22A H 0.768152 0.28873 0.139317 0.037 Uiso 1 1 calc R U . . .
C23 C 0.7016(4) 0.3422(3) 0.0000(3) 0.0314(8) Uani 1 1 d . . . . .
H23A H 0.78844 0.356712 -0.042672 0.038 Uiso 1 1 calc R U . . .
C24 C 0.5852(4) 0.3620(3) -0.0468(3) 0.0261(7) Uani 1 1 d . . . . .
C25 C 0.5853(4) 0.4073(3) -0.1569(3) 0.0324(8) Uani 1 1 d . . . . .
H25A H 0.66988 0.42303 -0.202691 0.039 Uiso 1 1 calc R U . . .
C26 C 0.4691(4) 0.4280(3) -0.1970(3) 0.0320(8) Uani 1 1 d . . . . .
H26A H 0.472523 0.458484 -0.270149 0.038 Uiso 1 1 calc R U . . .
C27 C 0.3397(4) 0.4044(3) -0.1302(3) 0.0226(7) Uani 1 1 d . . . . .
C28 C 0.2144(4) 0.4266(3) -0.1676(3) 0.0272(8) Uani 1 1 d . . . . .
H28A H 0.210819 0.460741 -0.238573 0.033 Uiso 1 1 calc R U . . .
C29 C 0.0981(4) 0.3985(3) -0.1004(3) 0.0272(8) Uani 1 1 d . . . . .
H29A H 0.012882 0.412131 -0.124548 0.033 Uiso 1 1 calc R U . . .
C30 C 0.1052(4) 0.3495(3) 0.0043(3) 0.0257(7) Uani 1 1 d . . . . .
H30A H 0.024526 0.328288 0.049114 0.031 Uiso 1 1 calc R U . . .
C31 C 0.3358(4) 0.3584(3) -0.0224(3) 0.0206(7) Uani 1 1 d . . . . .
C32 C 0.4597(3) 0.3379(3) 0.0207(3) 0.0203(7) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 2.247(2) . ?
Yb1 O5 2.260(2) . ?
Yb1 O3 2.264(2) . ?
Yb1 O6 2.290(2) . ?
Yb1 O4 2.292(2) . ?
Yb1 N3 2.497(3) . ?
Yb1 N2 2.540(3) . ?
Yb1 N1 2.611(3) . ?
O1 C10 1.273(4) . ?
O2 C10 1.232(4) . ?
O3 C12 1.278(4) . ?
O4 C14 1.267(4) . ?
O5 C17 1.272(4) . ?
O6 C19 1.267(4) . ?
N1 C1 1.328(4) . ?
N1 C9 1.379(4) . ?
N2 C21 1.329(4) . ?
N2 C32 1.364(4) . ?
N3 C30 1.332(4) . ?
N3 C31 1.357(4) . ?
C1 C2 1.417(4) . ?
C1 C10 1.518(4) . ?
C2 C3 1.352(5) . ?
C2 H2A 0.95 . ?
C3 C4 1.416(4) . ?
C3 H3A 0.95 . ?
C4 C5 1.415(4) . ?
C4 C9 1.425(4) . ?
C5 C6 1.353(5) . ?
C5 H5A 0.95 . ?
C6 C7 1.408(5) . ?
C6 H6A 0.95 . ?
C7 C8 1.372(5) . ?
C7 H7A 0.95 . ?
C8 C9 1.411(4) . ?
C8 H8A 0.95 . ?
C11 C12 1.507(5) . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C12 C13 1.374(5) . ?
C13 C14 1.398(6) . ?
C13 H13A 0.95 . ?
C14 C15 1.511(5) . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
C16 C17 1.507(4) . ?
C16 H16A 0.98 . ?
C16 H16B 0.98 . ?
C16 H16C 0.98 . ?
C17 C18 1.393(4) . ?
C18 C19 1.398(4) . ?
C18 H18A 0.95 . ?
C19 C20 1.516(4) . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?
C21 C22 1.397(5) . ?
C21 H21A 0.95 . ?
C22 C23 1.367(5) . ?
C22 H22A 0.95 . ?
C23 C24 1.403(5) . ?
C23 H23A 0.95 . ?
C24 C32 1.412(4) . ?
C24 C25 1.435(5) . ?
C25 C26 1.346(5) . ?
C25 H25A 0.95 . ?
C26 C27 1.438(5) . ?
C26 H26A 0.95 . ?
C27 C28 1.407(5) . ?
C27 C31 1.407(4) . ?
C28 C29 1.363(5) . ?
C28 H28A 0.95 . ?
C29 C30 1.400(5) . ?
C29 H29A 0.95 . ?
C30 H30A 0.95 . ?
C31 C32 1.441(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 O5 122.42(8) . . ?
O1 Yb1 O3 139.30(8) . . ?
O5 Yb1 O3 77.39(8) . . ?
O1 Yb1 O6 73.54(8) . . ?
O5 Yb1 O6 74.36(8) . . ?
O3 Yb1 O6 145.88(8) . . ?
O1 Yb1 O4 74.39(9) . . ?
O5 Yb1 O4 146.76(8) . . ?
O3 Yb1 O4 73.24(9) . . ?
O6 Yb1 O4 138.32(8) . . ?
O1 Yb1 N3 80.29(8) . . ?
O5 Yb1 N3 135.38(8) . . ?
O3 Yb1 N3 111.45(8) . . ?
O6 Yb1 N3 77.46(8) . . ?
O4 Yb1 N3 71.48(8) . . ?
O1 Yb1 N2 140.35(8) . . ?
O5 Yb1 N2 76.88(8) . . ?
O3 Yb1 N2 74.58(8) . . ?
O6 Yb1 N2 80.66(8) . . ?
O4 Yb1 N2 109.23(8) . . ?
N3 Yb1 N2 64.87(9) . . ?
O1 Yb1 N1 66.41(8) . . ?
O5 Yb1 N1 75.88(8) . . ?
O3 Yb1 N1 88.40(8) . . ?
O6 Yb1 N1 102.70(8) . . ?
O4 Yb1 N1 87.97(8) . . ?
N3 Yb1 N1 144.70(8) . . ?
N2 Yb1 N1 150.43(8) . . ?
C10 O1 Yb1 127.8(2) . . ?
C12 O3 Yb1 137.4(2) . . ?
C14 O4 Yb1 136.7(3) . . ?
C17 O5 Yb1 136.9(2) . . ?
C19 O6 Yb1 134.5(2) . . ?
C1 N1 C9 117.8(3) . . ?
C1 N1 Yb1 111.81(19) . . ?
C9 N1 Yb1 130.3(2) . . ?
C21 N2 C32 117.6(3) . . ?
C21 N2 Yb1 123.4(2) . . ?
C32 N2 Yb1 119.0(2) . . ?
C30 N3 C31 117.5(3) . . ?
C30 N3 Yb1 121.6(2) . . ?
C31 N3 Yb1 120.9(2) . . ?
N1 C1 C2 123.8(3) . . ?
N1 C1 C10 117.4(3) . . ?
C2 C1 C10 118.7(3) . . ?
C3 C2 C1 118.9(3) . . ?
C3 C2 H2A 120.5 . . ?
C1 C2 H2A 120.5 . . ?
C2 C3 C4 119.9(3) . . ?
C2 C3 H3A 120 . . ?
C4 C3 H3A 120 . . ?
C5 C4 C3 122.8(3) . . ?
C5 C4 C9 119.2(3) . . ?
C3 C4 C9 117.9(3) . . ?
C6 C5 C4 120.6(3) . . ?
C6 C5 H5A 119.7 . . ?
C4 C5 H5A 119.7 . . ?
C5 C6 C7 120.6(3) . . ?
C5 C6 H6A 119.7 . . ?
C7 C6 H6A 119.7 . . ?
C8 C7 C6 120.5(3) . . ?
C8 C7 H7A 119.7 . . ?
C6 C7 H7A 119.7 . . ?
C7 C8 C9 120.4(3) . . ?
C7 C8 H8A 119.8 . . ?
C9 C8 H8A 119.8 . . ?
N1 C9 C8 119.8(3) . . ?
N1 C9 C4 121.6(3) . . ?
C8 C9 C4 118.7(3) . . ?
O2 C10 O1 125.9(3) . . ?
O2 C10 C1 118.6(3) . . ?
O1 C10 C1 115.5(3) . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O3 C12 C13 124.5(4) . . ?
O3 C12 C11 115.8(4) . . ?
C13 C12 C11 119.6(3) . . ?
C12 C13 C14 123.7(3) . . ?
C12 C13 H13A 118.2 . . ?
C14 C13 H13A 118.2 . . ?
O4 C14 C13 123.9(4) . . ?
O4 C14 C15 116.7(4) . . ?
C13 C14 C15 119.3(4) . . ?
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 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O5 C17 C18 124.0(3) . . ?
O5 C17 C16 116.8(3) . . ?
C18 C17 C16 119.1(3) . . ?
C17 C18 C19 123.7(3) . . ?
C17 C18 H18A 118.2 . . ?
C19 C18 H18A 118.2 . . ?
O6 C19 C18 124.9(3) . . ?
O6 C19 C20 116.6(3) . . ?
C18 C19 C20 118.5(3) . . ?
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 . . ?
N2 C21 C22 123.5(3) . . ?
N2 C21 H21A 118.2 . . ?
C22 C21 H21A 118.2 . . ?
C23 C22 C21 118.9(3) . . ?
C23 C22 H22A 120.5 . . ?
C21 C22 H22A 120.5 . . ?
C22 C23 C24 120.0(3) . . ?
C22 C23 H23A 120 . . ?
C24 C23 H23A 120 . . ?
C23 C24 C32 117.2(3) . . ?
C23 C24 C25 124.0(3) . . ?
C32 C24 C25 118.9(3) . . ?
C26 C25 C24 121.9(3) . . ?
C26 C25 H25A 119.1 . . ?
C24 C25 H25A 119.1 . . ?
C25 C26 C27 120.5(3) . . ?
C25 C26 H26A 119.7 . . ?
C27 C26 H26A 119.7 . . ?
C28 C27 C31 117.8(3) . . ?
C28 C27 C26 122.7(3) . . ?
C31 C27 C26 119.5(3) . . ?
C29 C28 C27 119.1(3) . . ?
C29 C28 H28A 120.5 . . ?
C27 C28 H28A 120.5 . . ?
C28 C29 C30 119.4(3) . . ?
C28 C29 H29A 120.3 . . ?
C30 C29 H29A 120.3 . . ?
N3 C30 C29 123.3(3) . . ?
N3 C30 H30A 118.4 . . ?
C29 C30 H30A 118.4 . . ?
N3 C31 C27 122.8(3) . . ?
N3 C31 C32 117.5(3) . . ?
C27 C31 C32 119.7(3) . . ?
N2 C32 C24 122.8(3) . . ?
N2 C32 C31 117.7(3) . . ?
C24 C32 C31 119.5(3) . . ?


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

data_2_1
_database_code_depnum_ccdc_archive 'CCDC 2292788'
loop_
_audit_author_name
_audit_author_address
'Andrey Ilyukhin'
;Kurnakov Institute of General and Inorganic Chemistry Russian Academy of Sciences 
Russia
;
_audit_update_record             
;
2023-09-04 deposited with the CCDC.	2023-11-06 downloaded from the CCDC.
;

_audit_creation_date             2022-11-23T11:05:17-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         '2(C32 H28 N3 O6 Yb), 3(C2 H6 O)'
_chemical_formula_sum            'C35 H37 N3 O7.50 Yb'
_chemical_formula_weight         792.71

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.9925(4)
_cell_length_b                   12.1587(4)
_cell_length_c                   26.1155(8)
_cell_angle_alpha                101.6180(10)
_cell_angle_beta                 92.0670(10)
_cell_angle_gamma                118.4930(10)
_cell_volume                     3239.33(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9880
_cell_measurement_theta_min      2.66
_cell_measurement_theta_max      33.07

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_F_000             1592
_exptl_special_details           
;
 The following wavelength and cell were deduced by SADABS from the
 direction cosines etc. They are given here for emergency use only:
 CELL 0.71068   11.995   12.157   26.124  101.612   92.045  118.491
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    2.942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_correction_T_min  0.6129
_exptl_absorpt_correction_T_max  0.7465
_shelx_estimated_absorpt_T_min   0.591
_shelx_estimated_absorpt_T_max   0.891

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker AXS D8 VENTURE PHOTON III C14 IuS 3.0'
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_number            97701
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         2.057
_diffrn_reflns_theta_max         33.159
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.954
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.954
_reflns_Friedel_coverage         0
_reflns_number_total             23599
_reflns_number_gt                20736
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2018 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
w=1/[σ²(Fo²)+(0.0200P)²+2.0000P] where P=(Fo²+2Fc²)/3
;
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         23599
_refine_ls_number_parameters     849
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0226
_refine_ls_wR_factor_ref         0.0498
_refine_ls_wR_factor_gt          0.0478
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.85
_refine_diff_density_min         -0.954
_refine_diff_density_rms         0.09

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.385 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.38524(2) 0.26801(2) 0.62590(2) 0.01112(2) Uani 1 1 d . . . . .
Yb2 Yb 1.10142(2) 0.71683(2) 0.86350(2) 0.01256(2) Uani 1 1 d . . . . .
O1 O 0.58129(11) 0.30348(11) 0.61135(4) 0.0169(2) Uani 1 1 d . . . . .
O2 O 0.73747(12) 0.25866(13) 0.62664(5) 0.0244(3) Uani 1 1 d . . . . .
O3 O 0.37813(11) 0.43358(11) 0.67896(4) 0.0164(2) Uani 1 1 d . . . . .
O4 O 0.46723(11) 0.43299(11) 0.58350(4) 0.0172(2) Uani 1 1 d . . . . .
O5 O 0.22935(11) 0.16028(11) 0.67222(4) 0.0149(2) Uani 1 1 d . . . . .
O6 O 0.37992(11) 0.07614(11) 0.62064(4) 0.0164(2) Uani 1 1 d . . . . .
O7 O 0.90402(11) 0.68419(12) 0.87768(5) 0.0187(2) Uani 1 1 d . . . . .
O8 O 0.75886(13) 0.74164(14) 0.85985(5) 0.0262(3) Uani 1 1 d . . . . .
O9 O 1.10366(12) 0.54741(11) 0.81129(5) 0.0187(2) Uani 1 1 d . . . . .
O10 O 1.02144(12) 0.55721(12) 0.90818(5) 0.0206(2) Uani 1 1 d . . . . .
O11 O 1.26050(11) 0.82355(11) 0.81913(4) 0.0163(2) Uani 1 1 d . . . . .
O12 O 1.10876(11) 0.90916(11) 0.86847(5) 0.0186(2) Uani 1 1 d . . . . .
N1 N 0.53721(12) 0.31490(12) 0.71139(5) 0.0137(2) Uani 1 1 d . . . . .
N2 N 0.18690(12) 0.24627(13) 0.57984(5) 0.0140(2) Uani 1 1 d . . . . .
N3 N 0.32684(12) 0.14902(12) 0.53100(5) 0.0135(2) Uani 1 1 d . . . . .
N4 N 0.95392(13) 0.66940(13) 0.77769(5) 0.0149(2) Uani 1 1 d . . . . .
N5 N 1.30169(13) 0.73801(13) 0.90774(5) 0.0158(2) Uani 1 1 d . . . . .
N6 N 1.16524(13) 0.83785(13) 0.95814(5) 0.0165(3) Uani 1 1 d . . . . .
C1 C 0.63963(15) 0.30611(15) 0.69904(6) 0.0159(3) Uani 1 1 d . . . . .
C2 C 0.73605(17) 0.32040(18) 0.73666(7) 0.0222(3) Uani 1 1 d . . . . .
H2A H 0.805855 0.31007 0.725638 0.027 Uiso 1 1 calc R U . . .
C3 C 0.72751(17) 0.34929(19) 0.78913(7) 0.0245(4) Uani 1 1 d . . . . .
H3A H 0.791914 0.360233 0.815119 0.029 Uiso 1 1 calc R U . . .
C4 C 0.62203(16) 0.36275(16) 0.80444(6) 0.0182(3) Uani 1 1 d . . . . .
C5 C 0.61029(17) 0.39841(18) 0.85828(7) 0.0226(3) Uani 1 1 d . . . . .
H5A H 0.673542 0.411357 0.885345 0.027 Uiso 1 1 calc R U . . .
C6 C 0.50865(17) 0.41434(17) 0.87158(7) 0.0218(3) Uani 1 1 d . . . . .
H6A H 0.502376 0.439863 0.907724 0.026 Uiso 1 1 calc R U . . .
C7 C 0.41340(16) 0.39284(16) 0.83162(6) 0.0175(3) Uani 1 1 d . . . . .
H7A H 0.342831 0.403511 0.841194 0.021 Uiso 1 1 calc R U . . .
C8 C 0.42055(15) 0.35665(15) 0.77893(6) 0.0156(3) Uani 1 1 d . . . . .
H8A H 0.354666 0.341246 0.752521 0.019 Uiso 1 1 calc R U . . .
C9 C 0.52647(15) 0.34240(14) 0.76417(6) 0.0139(3) Uani 1 1 d . . . . .
C10 C 0.65480(15) 0.28612(16) 0.64098(6) 0.0168(3) Uani 1 1 d . . . . .
C11 C 0.39703(18) 0.62805(17) 0.72936(7) 0.0251(4) Uani 1 1 d . . . . .
H11A H 0.430096 0.717372 0.726871 0.038 Uiso 1 1 calc R U . . .
H11B H 0.443529 0.627239 0.760795 0.038 Uiso 1 1 calc R U . . .
H11C H 0.305361 0.589186 0.732084 0.038 Uiso 1 1 calc R U . . .
C12 C 0.41563(15) 0.55173(15) 0.68069(6) 0.0150(3) Uani 1 1 d . . . . .
C13 C 0.47393(16) 0.61288(15) 0.64175(7) 0.0185(3) Uani 1 1 d . . . . .
H13A H 0.496567 0.700872 0.646181 0.022 Uiso 1 1 calc R U . . .
C14 C 0.50124(15) 0.55182(15) 0.59621(6) 0.0154(3) Uani 1 1 d . . . . .
C15 C 0.58143(17) 0.63328(17) 0.56083(7) 0.0221(3) Uani 1 1 d . . . . .
H15A H 0.598079 0.722046 0.573568 0.033 Uiso 1 1 calc R U . . .
H15B H 0.535071 0.597443 0.524565 0.033 Uiso 1 1 calc R U . . .
H15C H 0.663126 0.633171 0.561399 0.033 Uiso 1 1 calc R U . . .
C16 C 0.09016(17) 0.03213(18) 0.72464(7) 0.0221(3) Uani 1 1 d . . . . .
H16A H 0.052142 -0.057531 0.727337 0.033 Uiso 1 1 calc R U . . .
H16B H 0.022942 0.046602 0.710336 0.033 Uiso 1 1 calc R U . . .
H16C H 0.130484 0.090688 0.759806 0.033 Uiso 1 1 calc R U . . .
C17 C 0.19024(15) 0.05778(15) 0.68831(6) 0.0145(3) Uani 1 1 d . . . . .
C18 C 0.23308(16) -0.03147(16) 0.67505(7) 0.0179(3) Uani 1 1 d . . . . .
H18A H 0.198133 -0.104891 0.689414 0.021 Uiso 1 1 calc R U . . .
C19 C 0.32538(15) -0.01769(15) 0.64148(6) 0.0153(3) Uani 1 1 d . . . . .
C20 C 0.3629(2) -0.12079(18) 0.62778(8) 0.0269(4) Uani 1 1 d . . . . .
H20A H 0.319084 -0.186331 0.64746 0.04 Uiso 1 1 calc R U . . .
H20B H 0.456023 -0.081772 0.637229 0.04 Uiso 1 1 calc R U . . .
H20C H 0.338034 -0.161315 0.589724 0.04 Uiso 1 1 calc R U . . .
C21 C 0.11521(15) 0.29033(16) 0.60426(7) 0.0173(3) Uani 1 1 d . . . . .
H21A H 0.139374 0.329319 0.641166 0.021 Uiso 1 1 calc R U . . .
C22 C 0.00641(16) 0.28234(16) 0.57856(7) 0.0200(3) Uani 1 1 d . . . . .
H22A H -0.041695 0.315158 0.597719 0.024 Uiso 1 1 calc R U . . .
C23 C -0.03008(16) 0.22627(16) 0.52510(7) 0.0200(3) Uani 1 1 d . . . . .
H23A H -0.102841 0.22123 0.506726 0.024 Uiso 1 1 calc R U . . .
C24 C 0.04196(15) 0.17640(16) 0.49797(7) 0.0174(3) Uani 1 1 d . . . . .
C25 C 0.00647(17) 0.11052(18) 0.44279(7) 0.0220(3) Uani 1 1 d . . . . .
H25A H -0.065045 0.10424 0.422821 0.026 Uiso 1 1 calc R U . . .
C26 C 0.07401(17) 0.05722(18) 0.41891(7) 0.0214(3) Uani 1 1 d . . . . .
H26A H 0.048196 0.01272 0.382542 0.026 Uiso 1 1 calc R U . . .
C27 C 0.18372(15) 0.06699(15) 0.44768(6) 0.0157(3) Uani 1 1 d . . . . .
C28 C 0.25489(16) 0.01033(16) 0.42482(6) 0.0185(3) Uani 1 1 d . . . . .
H28A H 0.23055 -0.037644 0.388907 0.022 Uiso 1 1 calc R U . . .
C29 C 0.35946(16) 0.02519(16) 0.45491(6) 0.0180(3) Uani 1 1 d . . . . .
H29A H 0.408642 -0.01202 0.440113 0.022 Uiso 1 1 calc R U . . .
C30 C 0.39285(16) 0.09618(15) 0.50793(6) 0.0163(3) Uani 1 1 d . . . . .
H30A H 0.466218 0.106985 0.528301 0.02 Uiso 1 1 calc R U . . .
C31 C 0.22338(14) 0.13461(14) 0.50146(6) 0.0136(3) Uani 1 1 d . . . . .
C32 C 0.14960(14) 0.18841(14) 0.52712(6) 0.0136(3) Uani 1 1 d . . . . .
C33 C 0.84918(15) 0.67530(15) 0.78859(6) 0.0163(3) Uani 1 1 d . . . . .
C34 C 0.75126(17) 0.65310(18) 0.74961(7) 0.0230(4) Uani 1 1 d . . . . .
H34A H 0.677723 0.657538 0.759426 0.028 Uiso 1 1 calc R U . . .
C35 C 0.76379(18) 0.62517(19) 0.69762(7) 0.0255(4) Uani 1 1 d . . . . .
H35A H 0.698602 0.609462 0.670801 0.031 Uiso 1 1 calc R U . . .
C36 C 0.87375(16) 0.61971(17) 0.68388(7) 0.0197(3) Uani 1 1 d . . . . .
C37 C 0.89103(19) 0.58892(19) 0.63066(7) 0.0257(4) Uani 1 1 d . . . . .
H37A H 0.828704 0.575083 0.602957 0.031 Uiso 1 1 calc R U . . .
C38 C 0.99600(18) 0.57885(18) 0.61861(7) 0.0234(3) Uani 1 1 d . . . . .
H38A H 1.006248 0.557233 0.582724 0.028 Uiso 1 1 calc R U . . .
C39 C 1.08937(16) 0.60072(16) 0.65975(6) 0.0187(3) Uani 1 1 d . . . . .
H39A H 1.162054 0.593014 0.651153 0.022 Uiso 1 1 calc R U . . .
C40 C 1.07725(15) 0.63288(16) 0.71189(6) 0.0165(3) Uani 1 1 d . . . . .
H40A H 1.141999 0.648877 0.738985 0.02 Uiso 1 1 calc R U . . .
C41 C 0.96807(15) 0.64222(15) 0.72530(6) 0.0144(3) Uani 1 1 d . . . . .
C42 C 0.83581(15) 0.70390(16) 0.84655(7) 0.0181(3) Uani 1 1 d . . . . .
C43 C 1.0868(2) 0.35193(19) 0.76380(9) 0.0322(4) Uani 1 1 d . . . . .
H43A H 1.052498 0.263086 0.767151 0.048 Uiso 1 1 calc R U . . .
H43B H 1.178023 0.388652 0.760463 0.048 Uiso 1 1 calc R U . . .
H43C H 1.039814 0.351949 0.732312 0.048 Uiso 1 1 calc R U . . .
C44 C 1.07146(15) 0.43216(16) 0.81227(7) 0.0194(3) Uani 1 1 d . . . . .
C45 C 1.02108(17) 0.37659(17) 0.85361(8) 0.0237(4) Uani 1 1 d . . . . .
H45A H 1.003736 0.290798 0.851405 0.028 Uiso 1 1 calc R U . . .
C46 C 0.99449(16) 0.44082(16) 0.89851(7) 0.0200(3) Uani 1 1 d . . . . .
C47 C 0.9230(2) 0.3640(2) 0.93683(9) 0.0317(4) Uani 1 1 d . . . . .
H47A H 0.911263 0.276638 0.926122 0.048 Uiso 1 1 calc R U . . .
H47B H 0.838903 0.358811 0.936725 0.048 Uiso 1 1 calc R U . . .
H47C H 0.97246 0.406609 0.972495 0.048 Uiso 1 1 calc R U . . .
C48 C 1.43562(17) 0.96835(17) 0.78466(7) 0.0221(3) Uani 1 1 d . . . . .
H48A H 1.487141 1.061997 0.789355 0.033 Uiso 1 1 calc R U . . .
H48B H 1.404299 0.926107 0.746944 0.033 Uiso 1 1 calc R U . . .
H48C H 1.488623 0.936382 0.798448 0.033 Uiso 1 1 calc R U . . .
C49 C 1.32303(15) 0.93844(15) 0.81422(6) 0.0148(3) Uani 1 1 d . . . . .
C50 C 1.29396(16) 1.03614(16) 0.83400(7) 0.0184(3) Uani 1 1 d . . . . .
H50A H 1.348679 1.12026 0.829589 0.022 Uiso 1 1 calc R U . . .
C51 C 1.18794(16) 1.01589(15) 0.86002(6) 0.0154(3) Uani 1 1 d . . . . .
C52 C 1.16410(19) 1.12670(17) 0.88075(8) 0.0257(4) Uani 1 1 d . . . . .
H52A H 1.219373 1.200032 0.866499 0.039 Uiso 1 1 calc R U . . .
H52B H 1.183526 1.152432 0.919465 0.039 Uiso 1 1 calc R U . . .
H52C H 1.073918 1.099649 0.869763 0.039 Uiso 1 1 calc R U . . .
C53 C 1.37306(16) 0.69535(17) 0.88216(7) 0.0207(3) Uani 1 1 d . . . . .
H53A H 1.347718 0.657019 0.845229 0.025 Uiso 1 1 calc R U . . .
C54 C 1.48336(17) 0.70407(17) 0.90686(8) 0.0234(3) Uani 1 1 d . . . . .
H54A H 1.531852 0.673191 0.886888 0.028 Uiso 1 1 calc R U . . .
C55 C 1.52079(17) 0.75775(18) 0.96030(8) 0.0246(4) Uani 1 1 d . . . . .
H55A H 1.593861 0.761966 0.978001 0.029 Uiso 1 1 calc R U . . .
C56 C 1.44956(16) 0.80633(17) 0.98843(7) 0.0209(3) Uani 1 1 d . . . . .
C57 C 1.48574(18) 0.87092(19) 1.04370(8) 0.0282(4) Uani 1 1 d . . . . .
H57A H 1.556992 0.875705 1.063215 0.034 Uiso 1 1 calc R U . . .
C58 C 1.42027(19) 0.92498(19) 1.06842(7) 0.0290(4) Uani 1 1 d . . . . .
H58A H 1.447223 0.96864 1.104862 0.035 Uiso 1 1 calc R U . . .
C59 C 1.31090(17) 0.91750(16) 1.04057(7) 0.0217(3) Uani 1 1 d . . . . .
C60 C 1.24208(19) 0.97595(17) 1.06421(7) 0.0259(4) Uani 1 1 d . . . . .
H60A H 1.267682 1.023268 1.100226 0.031 Uiso 1 1 calc R U . . .
C61 C 1.13844(19) 0.96415(17) 1.03506(7) 0.0251(4) Uani 1 1 d . . . . .
H61A H 1.091335 1.003217 1.050497 0.03 Uiso 1 1 calc R U . . .
C62 C 1.10236(18) 0.89348(17) 0.98194(7) 0.0213(3) Uani 1 1 d . . . . .
H62A H 1.029538 0.885063 0.962099 0.026 Uiso 1 1 calc R U . . .
C63 C 1.26873(15) 0.84990(15) 0.98686(6) 0.0162(3) Uani 1 1 d . . . . .
C64 C 1.34068(15) 0.79481(15) 0.96022(6) 0.0162(3) Uani 1 1 d . . . . .
O101 O 0.67850(13) 0.87619(14) 0.80739(5) 0.0289(3) Uani 1 1 d . . . . .
H1 H 0.700223 0.831121 0.827784 0.035 Uiso 1 1 d R U . . .
O111 O 0.75601(15) 0.70461(16) 0.97189(6) 0.0340(3) Uani 1 1 d . . . . .
H2 H 0.777683 0.707013 0.942886 0.041 Uiso 1 1 d R U . . .
O121 O 0.73924(15) 0.28536(15) 0.51730(6) 0.0310(3) Uani 1 1 d . . . . .
H3 H 0.726367 0.279739 0.547407 0.037 Uiso 1 1 d R U . . .
C101 C 0.7839(2) 0.9682(2) 0.78867(10) 0.0438(6) Uani 1 1 d . . . . .
H10D H 0.847839 0.939155 0.783233 0.053 Uiso 1 1 calc R U . . .
H10E H 0.825451 1.051884 0.815574 0.053 Uiso 1 1 calc R U . . .
C102 C 0.7429(2) 0.9861(3) 0.73850(12) 0.0634(9) Uani 1 1 d . . . . .
H10A H 0.817027 1.053382 0.727517 0.095 Uiso 1 1 calc R U . . .
H10B H 0.677465 1.012148 0.743504 0.095 Uiso 1 1 calc R U . . .
H10C H 0.707009 0.904809 0.711161 0.095 Uiso 1 1 calc R U . . .
C111 C 0.81495(18) 0.64328(18) 0.99356(7) 0.0228(3) Uani 1 1 d . . . . .
H11G H 0.88586 0.707364 1.022306 0.027 Uiso 1 1 calc R U . . .
H11H H 0.851576 0.607916 0.965825 0.027 Uiso 1 1 calc R U . . .
C112 C 0.7180(2) 0.5358(2) 1.01500(8) 0.0311(4) Uani 1 1 d . . . . .
H11D H 0.760621 0.497182 1.031463 0.047 Uiso 1 1 calc R U . . .
H11E H 0.650773 0.469683 0.98605 0.047 Uiso 1 1 calc R U . . .
H11F H 0.679433 0.570421 1.041463 0.047 Uiso 1 1 calc R U . . .
C121 C 0.68098(17) 0.35389(17) 0.50136(7) 0.0199(3) Uani 1 1 d . . . . .
H12D H 0.65071 0.388538 0.531982 0.024 Uiso 1 1 calc R U . . .
H12E H 0.605658 0.29418 0.47372 0.024 Uiso 1 1 calc R U . . .
C122 C 0.77563(18) 0.46356(19) 0.48005(7) 0.0268(4) Uani 1 1 d . . . . .
H12A H 0.733806 0.508873 0.468766 0.04 Uiso 1 1 calc R U . . .
H12B H 0.805597 0.429127 0.449768 0.04 Uiso 1 1 calc R U . . .
H12C H 0.848967 0.523901 0.507769 0.04 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 2.2408(11) . ?
Yb1 O3 2.2425(11) . ?
Yb1 O5 2.2670(11) . ?
Yb1 O6 2.2790(11) . ?
Yb1 O4 2.3039(12) . ?
Yb1 N3 2.4879(13) . ?
Yb1 N2 2.4980(13) . ?
Yb1 N1 2.6141(13) . ?
Yb1 C10 3.1382(16) . ?
Yb2 O9 2.2422(11) . ?
Yb2 O11 2.2515(12) . ?
Yb2 O7 2.2639(12) . ?
Yb2 O12 2.2747(12) . ?
Yb2 O10 2.2945(12) . ?
Yb2 N6 2.4866(14) . ?
Yb2 N5 2.5019(14) . ?
Yb2 N4 2.5892(13) . ?
Yb2 C42 3.1240(17) . ?
O1 C10 1.271(2) . ?
O2 C10 1.2356(19) . ?
O3 C12 1.2744(19) . ?
O4 C14 1.2645(19) . ?
O5 C17 1.2717(18) . ?
O6 C19 1.2607(19) . ?
O7 C42 1.267(2) . ?
O8 C42 1.243(2) . ?
O9 C44 1.270(2) . ?
O10 C46 1.259(2) . ?
O11 C49 1.2688(19) . ?
O12 C51 1.261(2) . ?
N1 C1 1.328(2) . ?
N1 C9 1.3773(19) . ?
N2 C21 1.3320(19) . ?
N2 C32 1.3622(19) . ?
N3 C30 1.3290(19) . ?
N3 C31 1.3544(19) . ?
N4 C33 1.330(2) . ?
N4 C41 1.378(2) . ?
N5 C53 1.332(2) . ?
N5 C64 1.356(2) . ?
N6 C62 1.328(2) . ?
N6 C63 1.356(2) . ?
C1 C2 1.411(2) . ?
C1 C10 1.518(2) . ?
C2 C3 1.365(2) . ?
C2 H2A 0.95 . ?
C3 C4 1.412(2) . ?
C3 H3A 0.95 . ?
C4 C5 1.418(2) . ?
C4 C9 1.421(2) . ?
C5 C6 1.368(3) . ?
C5 H5A 0.95 . ?
C6 C7 1.408(2) . ?
C6 H6A 0.95 . ?
C7 C8 1.377(2) . ?
C7 H7A 0.95 . ?
C8 C9 1.418(2) . ?
C8 H8A 0.95 . ?
C11 C12 1.506(2) . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C12 C13 1.391(2) . ?
C13 C14 1.406(2) . ?
C13 H13A 0.95 . ?
C14 C15 1.511(2) . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
C16 C17 1.511(2) . ?
C16 H16A 0.98 . ?
C16 H16B 0.98 . ?
C16 H16C 0.98 . ?
C17 C18 1.398(2) . ?
C18 C19 1.405(2) . ?
C18 H18A 0.95 . ?
C19 C20 1.507(2) . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?
C21 C22 1.397(2) . ?
C21 H21A 0.95 . ?
C22 C23 1.376(2) . ?
C22 H22A 0.95 . ?
C23 C24 1.410(2) . ?
C23 H23A 0.95 . ?
C24 C32 1.404(2) . ?
C24 C25 1.437(2) . ?
C25 C26 1.356(3) . ?
C25 H25A 0.95 . ?
C26 C27 1.433(2) . ?
C26 H26A 0.95 . ?
C27 C31 1.410(2) . ?
C27 C28 1.411(2) . ?
C28 C29 1.371(2) . ?
C28 H28A 0.95 . ?
C29 C30 1.404(2) . ?
C29 H29A 0.95 . ?
C30 H30A 0.95 . ?
C31 C32 1.442(2) . ?
C33 C34 1.410(2) . ?
C33 C42 1.515(2) . ?
C34 C35 1.364(2) . ?
C34 H34A 0.95 . ?
C35 C36 1.407(2) . ?
C35 H35A 0.95 . ?
C36 C37 1.414(2) . ?
C36 C41 1.422(2) . ?
C37 C38 1.363(3) . ?
C37 H37A 0.95 . ?
C38 C39 1.412(2) . ?
C38 H38A 0.95 . ?
C39 C40 1.372(2) . ?
C39 H39A 0.95 . ?
C40 C41 1.417(2) . ?
C40 H40A 0.95 . ?
C43 C44 1.509(2) . ?
C43 H43A 0.98 . ?
C43 H43B 0.98 . ?
C43 H43C 0.98 . ?
C44 C45 1.392(3) . ?
C45 C46 1.408(3) . ?
C45 H45A 0.95 . ?
C46 C47 1.511(3) . ?
C47 H47A 0.98 . ?
C47 H47B 0.98 . ?
C47 H47C 0.98 . ?
C48 C49 1.507(2) . ?
C48 H48A 0.98 . ?
C48 H48B 0.98 . ?
C48 H48C 0.98 . ?
C49 C50 1.400(2) . ?
C50 C51 1.404(2) . ?
C50 H50A 0.95 . ?
C51 C52 1.508(2) . ?
C52 H52A 0.98 . ?
C52 H52B 0.98 . ?
C52 H52C 0.98 . ?
C53 C54 1.398(2) . ?
C53 H53A 0.95 . ?
C54 C55 1.372(3) . ?
C54 H54A 0.95 . ?
C55 C56 1.404(3) . ?
C55 H55A 0.95 . ?
C56 C64 1.408(2) . ?
C56 C57 1.436(3) . ?
C57 C58 1.350(3) . ?
C57 H57A 0.95 . ?
C58 C59 1.431(3) . ?
C58 H58A 0.95 . ?
C59 C60 1.410(3) . ?
C59 C63 1.410(2) . ?
C60 C61 1.365(3) . ?
C60 H60A 0.95 . ?
C61 C62 1.404(2) . ?
C61 H61A 0.95 . ?
C62 H62A 0.95 . ?
C63 C64 1.444(2) . ?
O101 C101 1.415(3) . ?
O101 H1 0.9462 . ?
O111 C111 1.421(2) . ?
O111 H2 0.8111 . ?
O121 C121 1.425(2) . ?
O121 H3 0.8168 . ?
C101 C102 1.475(3) . ?
C101 H10D 0.99 . ?
C101 H10E 0.99 . ?
C102 H10A 0.98 . ?
C102 H10B 0.98 . ?
C102 H10C 0.98 . ?
C111 C112 1.506(3) . ?
C111 H11G 0.99 . ?
C111 H11H 0.99 . ?
C112 H11D 0.98 . ?
C112 H11E 0.98 . ?
C112 H11F 0.98 . ?
C121 C122 1.509(2) . ?
C121 H12D 0.99 . ?
C121 H12E 0.99 . ?
C122 H12A 0.98 . ?
C122 H12B 0.98 . ?
C122 H12C 0.98 . ?

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 O3 115.76(4) . . ?
O1 Yb1 O5 140.14(4) . . ?
O3 Yb1 O5 79.65(4) . . ?
O1 Yb1 O6 74.44(4) . . ?
O3 Yb1 O6 145.37(4) . . ?
O5 Yb1 O6 74.11(4) . . ?
O1 Yb1 O4 73.08(4) . . ?
O3 Yb1 O4 74.35(4) . . ?
O5 Yb1 O4 145.42(4) . . ?
O6 Yb1 O4 137.93(4) . . ?
O1 Yb1 N3 82.34(4) . . ?
O3 Yb1 N3 139.42(4) . . ?
O5 Yb1 N3 110.33(4) . . ?
O6 Yb1 N3 72.31(4) . . ?
O4 Yb1 N3 77.50(4) . . ?
O1 Yb1 N2 140.35(4) . . ?
O3 Yb1 N2 80.20(4) . . ?
O5 Yb1 N2 75.84(4) . . ?
O6 Yb1 N2 113.92(4) . . ?
O4 Yb1 N2 77.58(4) . . ?
N3 Yb1 N2 65.53(4) . . ?
O1 Yb1 N1 66.31(4) . . ?
O3 Yb1 N1 78.08(4) . . ?
O5 Yb1 N1 83.07(4) . . ?
O6 Yb1 N1 76.69(4) . . ?
O4 Yb1 N1 112.75(4) . . ?
N3 Yb1 N1 140.68(4) . . ?
N2 Yb1 N1 152.02(4) . . ?
O1 Yb1 C10 19.53(4) . . ?
O3 Yb1 C10 113.12(4) . . ?
O5 Yb1 C10 121.37(4) . . ?
O6 Yb1 C10 64.86(4) . . ?
O4 Yb1 C10 90.06(4) . . ?
N3 Yb1 C10 95.37(4) . . ?
N2 Yb1 C10 158.94(4) . . ?
N1 Yb1 C10 48.88(4) . . ?
O9 Yb2 O11 81.03(4) . . ?
O9 Yb2 O7 114.99(5) . . ?
O11 Yb2 O7 140.76(4) . . ?
O9 Yb2 O12 146.14(4) . . ?
O11 Yb2 O12 74.42(4) . . ?
O7 Yb2 O12 74.05(4) . . ?
O9 Yb2 O10 74.60(4) . . ?
O11 Yb2 O10 144.74(4) . . ?
O7 Yb2 O10 73.79(4) . . ?
O12 Yb2 O10 137.02(4) . . ?
O9 Yb2 N6 138.61(4) . . ?
O11 Yb2 N6 108.19(4) . . ?
O7 Yb2 N6 83.73(4) . . ?
O12 Yb2 N6 72.51(4) . . ?
O10 Yb2 N6 76.32(4) . . ?
O9 Yb2 N5 79.91(4) . . ?
O11 Yb2 N5 73.12(4) . . ?
O7 Yb2 N5 142.20(4) . . ?
O12 Yb2 N5 113.76(4) . . ?
O10 Yb2 N5 77.77(4) . . ?
N6 Yb2 N5 65.54(4) . . ?
O9 Yb2 N4 77.14(4) . . ?
O11 Yb2 N4 83.85(4) . . ?
O7 Yb2 N4 66.93(4) . . ?
O12 Yb2 N4 77.36(4) . . ?
O10 Yb2 N4 114.29(4) . . ?
N6 Yb2 N4 142.65(4) . . ?
N5 Yb2 N4 149.64(4) . . ?
O9 Yb2 C42 112.40(4) . . ?
O11 Yb2 C42 121.52(4) . . ?
O7 Yb2 C42 20.14(4) . . ?
O12 Yb2 C42 64.28(4) . . ?
O10 Yb2 C42 91.55(5) . . ?
N6 Yb2 C42 97.13(4) . . ?
N5 Yb2 C42 161.23(4) . . ?
N4 Yb2 C42 49.06(4) . . ?
C10 O1 Yb1 124.34(10) . . ?
C12 O3 Yb1 137.33(10) . . ?
C14 O4 Yb1 134.90(11) . . ?
C17 O5 Yb1 136.07(10) . . ?
C19 O6 Yb1 136.61(10) . . ?
C42 O7 Yb2 121.88(10) . . ?
C44 O9 Yb2 137.13(11) . . ?
C46 O10 Yb2 135.31(12) . . ?
C49 O11 Yb2 136.03(10) . . ?
C51 O12 Yb2 135.41(11) . . ?
C1 N1 C9 117.77(13) . . ?
C1 N1 Yb1 110.64(10) . . ?
C9 N1 Yb1 131.57(10) . . ?
C21 N2 C32 117.50(14) . . ?
C21 N2 Yb1 123.10(11) . . ?
C32 N2 Yb1 119.39(10) . . ?
C30 N3 C31 117.99(13) . . ?
C30 N3 Yb1 122.15(10) . . ?
C31 N3 Yb1 119.85(10) . . ?
C33 N4 C41 117.84(14) . . ?
C33 N4 Yb2 111.11(10) . . ?
C41 N4 Yb2 131.05(10) . . ?
C53 N5 C64 117.55(14) . . ?
C53 N5 Yb2 123.05(11) . . ?
C64 N5 Yb2 119.40(10) . . ?
C62 N6 C63 118.02(15) . . ?
C62 N6 Yb2 122.33(12) . . ?
C63 N6 Yb2 119.64(10) . . ?
N1 C1 C2 123.87(15) . . ?
N1 C1 C10 116.86(14) . . ?
C2 C1 C10 119.20(14) . . ?
C3 C2 C1 118.98(16) . . ?
C3 C2 H2A 120.5 . . ?
C1 C2 H2A 120.5 . . ?
C2 C3 C4 119.37(16) . . ?
C2 C3 H3A 120.3 . . ?
C4 C3 H3A 120.3 . . ?
C3 C4 C5 122.24(15) . . ?
C3 C4 C9 118.34(15) . . ?
C5 C4 C9 119.41(15) . . ?
C6 C5 C4 120.58(16) . . ?
C6 C5 H5A 119.7 . . ?
C4 C5 H5A 119.7 . . ?
C5 C6 C7 119.90(15) . . ?
C5 C6 H6A 120 . . ?
C7 C6 H6A 120 . . ?
C8 C7 C6 121.26(16) . . ?
C8 C7 H7A 119.4 . . ?
C6 C7 H7A 119.4 . . ?
C7 C8 C9 119.84(15) . . ?
C7 C8 H8A 120.1 . . ?
C9 C8 H8A 120.1 . . ?
N1 C9 C8 119.35(14) . . ?
N1 C9 C4 121.61(14) . . ?
C8 C9 C4 118.98(14) . . ?
O2 C10 O1 125.67(15) . . ?
O2 C10 C1 119.00(15) . . ?
O1 C10 C1 115.30(14) . . ?
O2 C10 Yb1 153.41(12) . . ?
O1 C10 Yb1 36.13(7) . . ?
C1 C10 Yb1 83.32(9) . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O3 C12 C13 124.36(14) . . ?
O3 C12 C11 116.20(15) . . ?
C13 C12 C11 119.42(15) . . ?
C12 C13 C14 123.72(15) . . ?
C12 C13 H13A 118.1 . . ?
C14 C13 H13A 118.1 . . ?
O4 C14 C13 124.45(15) . . ?
O4 C14 C15 116.94(15) . . ?
C13 C14 C15 118.56(14) . . ?
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 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O5 C17 C18 125.00(15) . . ?
O5 C17 C16 116.78(14) . . ?
C18 C17 C16 118.22(14) . . ?
C17 C18 C19 123.09(15) . . ?
C17 C18 H18A 118.5 . . ?
C19 C18 H18A 118.5 . . ?
O6 C19 C18 124.37(15) . . ?
O6 C19 C20 115.99(14) . . ?
C18 C19 C20 119.64(15) . . ?
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 . . ?
N2 C21 C22 123.59(15) . . ?
N2 C21 H21A 118.2 . . ?
C22 C21 H21A 118.2 . . ?
C23 C22 C21 119.06(15) . . ?
C23 C22 H22A 120.5 . . ?
C21 C22 H22A 120.5 . . ?
C22 C23 C24 119.11(15) . . ?
C22 C23 H23A 120.4 . . ?
C24 C23 H23A 120.4 . . ?
C32 C24 C23 117.81(15) . . ?
C32 C24 C25 119.60(15) . . ?
C23 C24 C25 122.56(15) . . ?
C26 C25 C24 120.70(15) . . ?
C26 C25 H25A 119.7 . . ?
C24 C25 H25A 119.7 . . ?
C25 C26 C27 121.02(15) . . ?
C25 C26 H26A 119.5 . . ?
C27 C26 H26A 119.5 . . ?
C31 C27 C28 117.44(14) . . ?
C31 C27 C26 119.61(15) . . ?
C28 C27 C26 122.95(15) . . ?
C29 C28 C27 119.37(14) . . ?
C29 C28 H28A 120.3 . . ?
C27 C28 H28A 120.3 . . ?
C28 C29 C30 119.04(15) . . ?
C28 C29 H29A 120.5 . . ?
C30 C29 H29A 120.5 . . ?
N3 C30 C29 123.22(15) . . ?
N3 C30 H30A 118.4 . . ?
C29 C30 H30A 118.4 . . ?
N3 C31 C27 122.92(14) . . ?
N3 C31 C32 117.77(13) . . ?
C27 C31 C32 119.29(14) . . ?
N2 C32 C24 122.91(14) . . ?
N2 C32 C31 117.32(13) . . ?
C24 C32 C31 119.74(14) . . ?
N4 C33 C34 123.71(15) . . ?
N4 C33 C42 116.51(14) . . ?
C34 C33 C42 119.76(14) . . ?
C35 C34 C33 118.96(16) . . ?
C35 C34 H34A 120.5 . . ?
C33 C34 H34A 120.5 . . ?
C34 C35 C36 119.68(16) . . ?
C34 C35 H35A 120.2 . . ?
C36 C35 H35A 120.2 . . ?
C35 C36 C37 122.25(16) . . ?
C35 C36 C41 118.23(15) . . ?
C37 C36 C41 119.48(16) . . ?
C38 C37 C36 120.84(16) . . ?
C38 C37 H37A 119.6 . . ?
C36 C37 H37A 119.6 . . ?
C37 C38 C39 119.64(16) . . ?
C37 C38 H38A 120.2 . . ?
C39 C38 H38A 120.2 . . ?
C40 C39 C38 121.32(16) . . ?
C40 C39 H39A 119.3 . . ?
C38 C39 H39A 119.3 . . ?
C39 C40 C41 119.97(15) . . ?
C39 C40 H40A 120 . . ?
C41 C40 H40A 120 . . ?
N4 C41 C40 119.68(14) . . ?
N4 C41 C36 121.57(14) . . ?
C40 C41 C36 118.73(14) . . ?
O8 C42 O7 125.23(16) . . ?
O8 C42 C33 118.87(15) . . ?
O7 C42 C33 115.89(14) . . ?
O8 C42 Yb2 151.66(12) . . ?
O7 C42 Yb2 37.98(7) . . ?
C33 C42 Yb2 83.30(9) . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C44 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O9 C44 C45 124.58(16) . . ?
O9 C44 C43 115.88(17) . . ?
C45 C44 C43 119.52(16) . . ?
C44 C45 C46 123.46(16) . . ?
C44 C45 H45A 118.3 . . ?
C46 C45 H45A 118.3 . . ?
O10 C46 C45 124.69(16) . . ?
O10 C46 C47 117.05(17) . . ?
C45 C46 C47 118.20(16) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C49 C48 H48A 109.5 . . ?
C49 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C49 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O11 C49 C50 124.61(15) . . ?
O11 C49 C48 116.17(14) . . ?
C50 C49 C48 119.22(15) . . ?
C49 C50 C51 123.22(15) . . ?
C49 C50 H50A 118.4 . . ?
C51 C50 H50A 118.4 . . ?
O12 C51 C50 124.42(15) . . ?
O12 C51 C52 115.60(15) . . ?
C50 C51 C52 119.97(15) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N5 C53 C54 123.37(17) . . ?
N5 C53 H53A 118.3 . . ?
C54 C53 H53A 118.3 . . ?
C55 C54 C53 119.24(17) . . ?
C55 C54 H54A 120.4 . . ?
C53 C54 H54A 120.4 . . ?
C54 C55 C56 119.05(16) . . ?
C54 C55 H55A 120.5 . . ?
C56 C55 H55A 120.5 . . ?
C55 C56 C64 117.83(16) . . ?
C55 C56 C57 122.96(17) . . ?
C64 C56 C57 119.17(17) . . ?
C58 C57 C56 121.16(17) . . ?
C58 C57 H57A 119.4 . . ?
C56 C57 H57A 119.4 . . ?
C57 C58 C59 121.01(17) . . ?
C57 C58 H58A 119.5 . . ?
C59 C58 H58A 119.5 . . ?
C60 C59 C63 117.34(17) . . ?
C60 C59 C58 123.07(17) . . ?
C63 C59 C58 119.59(17) . . ?
C61 C60 C59 119.61(16) . . ?
C61 C60 H60A 120.2 . . ?
C59 C60 H60A 120.2 . . ?
C60 C61 C62 119.10(17) . . ?
C60 C61 H61A 120.4 . . ?
C62 C61 H61A 120.4 . . ?
N6 C62 C61 123.10(17) . . ?
N6 C62 H62A 118.4 . . ?
C61 C62 H62A 118.4 . . ?
N6 C63 C59 122.82(15) . . ?
N6 C63 C64 117.92(14) . . ?
C59 C63 C64 119.22(15) . . ?
N5 C64 C56 122.92(15) . . ?
N5 C64 C63 117.27(14) . . ?
C56 C64 C63 119.75(15) . . ?
C101 O101 H1 114.1 . . ?
C111 O111 H2 104.4 . . ?
C121 O121 H3 107.9 . . ?
O101 C101 C102 111.4(2) . . ?
O101 C101 H10D 109.3 . . ?
C102 C101 H10D 109.3 . . ?
O101 C101 H10E 109.3 . . ?
C102 C101 H10E 109.3 . . ?
H10D C101 H10E 108 . . ?
C101 C102 H10A 109.5 . . ?
C101 C102 H10B 109.5 . . ?
H10A C102 H10B 109.5 . . ?
C101 C102 H10C 109.5 . . ?
H10A C102 H10C 109.5 . . ?
H10B C102 H10C 109.5 . . ?
O111 C111 C112 110.22(16) . . ?
O111 C111 H11G 109.6 . . ?
C112 C111 H11G 109.6 . . ?
O111 C111 H11H 109.6 . . ?
C112 C111 H11H 109.6 . . ?
H11G C111 H11H 108.1 . . ?
C111 C112 H11D 109.5 . . ?
C111 C112 H11E 109.5 . . ?
H11D C112 H11E 109.5 . . ?
C111 C112 H11F 109.5 . . ?
H11D C112 H11F 109.5 . . ?
H11E C112 H11F 109.5 . . ?
O121 C121 C122 110.45(15) . . ?
O121 C121 H12D 109.6 . . ?
C122 C121 H12D 109.6 . . ?
O121 C121 H12E 109.6 . . ?
C122 C121 H12E 109.6 . . ?
H12D C121 H12E 108.1 . . ?
C121 C122 H12A 109.5 . . ?
C121 C122 H12B 109.5 . . ?
H12A C122 H12B 109.5 . . ?
C121 C122 H12C 109.5 . . ?
H12A C122 H12C 109.5 . . ?
H12B C122 H12C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O101 H1 O8 0.95 1.85 2.792(2) 171 . yes
O111 H2 O7 0.81 2.38 3.1232(18) 152.5 . yes
O111 H2 O8 0.81 2.31 3.0475(19) 150.8 . yes
O121 H3 O1 0.82 2.53 3.1915(17) 139.2 . yes
O121 H3 O2 0.82 2.14 2.9380(19) 164.5 . yes

