#------------------------------------------------------------------------------
#$Date: 2023-11-08 02:04:09 +0200 (Wed, 08 Nov 2023) $
#$Revision: 287480 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/44/7714422.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_7714422
loop_
_publ_author_name
'Gavrikov, Andrey Vyacheslavovich'
'Ilyukhin, Andrey'
'Taydakov, Ilya V.'
'Metlin, Mikhail T.'
'Datskevitch, Nikolay'
'Buzoverov, Mikhail E.'
'Babeshkin, Konstantin Andreevich'
'Efimov, N. N.'
_publ_section_title
;
 Novel Stable Ytterbium Acetylacetonate-Quinaldinate Complexes as
 Single-Molecule Magnets and Surprisingly Efficient Luminophores
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT03253A
_journal_year                    2023
_chemical_formula_moiety         '2(C32 H28 N3 O6 Yb), 3(C2 H6 O)'
_chemical_formula_sum            'C35 H37 N3 O7.5 Yb'
_chemical_formula_weight         792.71
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_creation_date             2022-11-23T11:05:17-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2023-09-04 deposited with the CCDC.	2023-11-06 downloaded from the CCDC.
;
_cell_angle_alpha                101.6180(10)
_cell_angle_beta                 92.0670(10)
_cell_angle_gamma                118.4930(10)
_cell_formula_units_Z            4
_cell_length_a                   11.9925(4)
_cell_length_b                   12.1587(4)
_cell_length_c                   26.1155(8)
_cell_measurement_reflns_used    9880
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.07
_cell_measurement_theta_min      2.66
_cell_volume                     3239.33(19)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2018 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'Bruker AXS D8 VENTURE PHOTON III C14 IuS 3.0'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            97701
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.159
_diffrn_reflns_theta_min         2.057
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.942
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.6129
_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_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_description       block
_exptl_crystal_F_000             1592
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.85
_refine_diff_density_min         -0.954
_refine_diff_density_rms         0.09
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     849
_refine_ls_number_reflns         23599
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0226
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w=1/[σ²(Fo²)+(0.0200P)²+2.0000P] where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0478
_refine_ls_wR_factor_ref         0.0498
_reflns_Friedel_coverage         0
_reflns_number_gt                20736
_reflns_number_total             23599
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt03253a2.cif
_cod_data_source_block           2_1
_cod_original_cell_volume        3239.33(18)
_cod_original_formula_sum        'C35 H37 N3 O7.50 Yb'
_cod_database_code               7714422
_shelx_estimated_absorpt_t_min   0.591
_shelx_estimated_absorpt_t_max   0.891
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 . . .
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_
_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_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_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
