#------------------------------------------------------------------------------
#$Date: 2019-11-07 22:30:12 +0200 (Thu, 07 Nov 2019) $
#$Revision: 223802 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/89/7048957.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_7048957
loop_
_publ_author_name
'Klementyeva, Svetlana V.'
'Lukoyanov, Anton N.'
'Afonin, Mikhail Yu'
'Mörtel, Max'
'Smolentsev, Anton I.'
'Abramov, Pavel A.'
'Starikova, Alyona A.'
'Khusniyarov, Marat M.'
'Konchenko, Sergey N.'
_publ_section_title
;
 Europium and ytterbium complexes with o-iminoquinonato ligands:
 synthesis, structure, and magnetic behavior.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3338
_journal_page_last               3348
_journal_paper_doi               10.1039/c8dt04849e
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C115.6 H172.4 N4 O6 Yb4'
_chemical_formula_weight         2406.32
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                103.9973(14)
_cell_angle_beta                 95.5535(13)
_cell_angle_gamma                114.9932(13)
_cell_formula_units_Z            1
_cell_length_a                   13.0617(5)
_cell_length_b                   13.9854(6)
_cell_length_c                   17.7771(7)
_cell_measurement_reflns_used    9945
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.84
_cell_measurement_theta_min      2.42
_cell_volume                     2781.9(2)
_computing_cell_refinement       'SAINT (Bruker-AXS, 2004)'
_computing_data_collection       'APEX2 (Bruker-AXS, 2004)'
_computing_data_reduction        'SAINT (Bruker-AXS, 2004)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 25
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker Apex Duo'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            49834
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         26.221
_diffrn_reflns_theta_min         1.692
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    3.383
_exptl_absorpt_correction_T_max  0.7230
_exptl_absorpt_correction_T_min  0.5632
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker-AXS, 2004)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_description       block
_exptl_crystal_F_000             1222
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.981
_refine_diff_density_min         -1.493
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     594
_refine_ls_number_reflns         11128
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0354
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0372P)²+8.8153P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0823
_refine_ls_wR_factor_ref         0.0912
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8584
_reflns_number_total             11128
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c8dt04849e4.cif
_cod_data_source_block           15
_cod_depositor_comments
'Adding full bibliography for 7048956--7048958.cif.'
_cod_original_formula_sum        'C115.60 H172.40 N4 O6 Yb4'
_cod_database_code               7048957
_shelx_shelxl_version_number     2017/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.551
_shelx_estimated_absorpt_t_max   0.849
loop_
_space_group_symop_operation_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
C1 C 0.1934(4) 0.2808(4) 0.2309(3) 0.0276(11) Uani 1 1 d . . . . .
C2 C 0.0916(4) 0.2502(4) 0.2612(3) 0.0322(12) Uani 1 1 d . . . . .
C3 C 0.0656(5) 0.1743(5) 0.3127(4) 0.0399(14) Uani 1 1 d . . . . .
H3A H 0.139140 0.196550 0.350918 0.048 Uiso 1 1 calc R U . . .
C4 C 0.0106(5) 0.2844(5) 0.2394(4) 0.0421(14) Uani 1 1 d . . . . .
H4A H -0.056564 0.265180 0.260920 0.050 Uiso 1 1 calc R U . . .
C5 C 0.0254(5) 0.3453(5) 0.1875(4) 0.0430(15) Uani 1 1 d . . . . .
H5A H -0.029109 0.370698 0.175050 0.052 Uiso 1 1 calc R U . . .
C6 C 0.1197(5) 0.3689(5) 0.1540(3) 0.0420(14) Uani 1 1 d . . . . .
H6A H 0.128238 0.408064 0.116250 0.050 Uiso 1 1 calc R U . . .
C7 C 0.2028(5) 0.3370(5) 0.1738(3) 0.0345(13) Uani 1 1 d . . . . .
C9 C 0.3068(5) 0.3670(5) 0.1353(3) 0.0436(15) Uani 1 1 d . . . . .
H9A H 0.346560 0.322699 0.146056 0.052 Uiso 1 1 calc R U . . .
C10 C 0.0201(6) 0.0543(5) 0.2615(4) 0.0584(19) Uani 1 1 d . . . . .
H10A H 0.076063 0.048377 0.230123 0.088 Uiso 1 1 calc R U . . .
H10B H 0.008955 0.006986 0.295764 0.088 Uiso 1 1 calc R U . . .
H10C H -0.054161 0.030091 0.225597 0.088 Uiso 1 1 calc R U . . .
C11 C 0.3085(4) 0.1820(4) 0.2159(3) 0.0278(11) Uani 1 1 d . . . . .
C12 C 0.2408(5) 0.1072(4) 0.1416(3) 0.0340(12) Uani 1 1 d . . . . .
H12A H 0.173722 0.110725 0.119546 0.041 Uiso 1 1 calc R U . . .
C13 C 0.2685(5) 0.0272(4) 0.0986(4) 0.0374(13) Uani 1 1 d . . . . .
C14 C 0.3668(5) 0.0232(5) 0.1327(3) 0.0400(14) Uani 1 1 d . . . . .
H14A H 0.384761 -0.032658 0.104702 0.048 Uiso 1 1 calc R U . . .
C15 C 0.4402(5) 0.0971(5) 0.2060(3) 0.0354(13) Uani 1 1 d . . . . .
C16 C 0.4108(4) 0.1768(5) 0.2490(3) 0.0315(12) Uani 1 1 d . . . . .
C17 C 0.5493(5) 0.0896(6) 0.2394(4) 0.0471(16) Uani 1 1 d . . . . .
C18 C 0.5668(7) 0.0002(7) 0.1797(4) 0.064(2) Uani 1 1 d . . . . .
H18A H 0.498478 -0.072143 0.167593 0.095 Uiso 1 1 calc R U . . .
H18B H 0.577458 0.019553 0.130641 0.095 Uiso 1 1 calc R U . . .
H18C H 0.635537 -0.003572 0.203144 0.095 Uiso 1 1 calc R U . . .
C19 C 0.5374(7) 0.0571(7) 0.3157(4) 0.061(2) Uani 1 1 d . . . . .
H19A H 0.467608 -0.013876 0.304462 0.091 Uiso 1 1 calc R U . . .
H19B H 0.605691 0.049793 0.335177 0.091 Uiso 1 1 calc R U . . .
H19C H 0.531277 0.114681 0.356371 0.091 Uiso 1 1 calc R U . . .
C20 C 0.6573(5) 0.1997(7) 0.2561(4) 0.063(2) Uani 1 1 d . . . . .
H20A H 0.664268 0.219838 0.207017 0.095 Uiso 1 1 calc R U . . .
H20B H 0.651453 0.257565 0.296577 0.095 Uiso 1 1 calc R U . . .
H20C H 0.725867 0.192676 0.275383 0.095 Uiso 1 1 calc R U . . .
C21 C 0.5489(5) 0.7711(5) 0.4956(3) 0.0323(12) Uani 1 1 d . . . . .
H21A H 0.515992 0.815252 0.521388 0.039 Uiso 1 1 calc R U . . .
C22 C 0.6666(5) 0.8220(4) 0.4963(3) 0.0318(12) Uani 1 1 d . . . . .
C23 C 0.7117(5) 0.7566(4) 0.4527(3) 0.0299(11) Uani 1 1 d . . . . .
H23A H 0.792887 0.788070 0.455993 0.036 Uiso 1 1 calc R U . . .
C24 C 0.7418(5) 0.9471(5) 0.5419(3) 0.0395(14) Uani 1 1 d . . . . .
C25 C 0.7451(5) 0.9682(5) 0.6310(3) 0.0396(14) Uani 1 1 d . . . . .
H25A H 0.665808 0.941941 0.639120 0.059 Uiso 1 1 calc R U . . .
H25B H 0.781283 0.928240 0.651635 0.059 Uiso 1 1 calc R U . . .
H25C H 0.790142 1.048008 0.659229 0.059 Uiso 1 1 calc R U . . .
C26 C 0.6903(7) 1.0151(6) 0.5114(4) 0.064(2) Uani 1 1 d . . . . .
H26A H 0.610064 0.989207 0.517319 0.095 Uiso 1 1 calc R U . . .
H26B H 0.736268 1.093824 0.542347 0.095 Uiso 1 1 calc R U . . .
H26C H 0.691906 1.005430 0.455141 0.095 Uiso 1 1 calc R U . . .
C27 C 0.8669(6) 0.9892(5) 0.5320(4) 0.0514(17) Uani 1 1 d . . . . .
H27A H 0.867439 0.976696 0.475373 0.077 Uiso 1 1 calc R U . . .
H27B H 0.911191 1.068867 0.560898 0.077 Uiso 1 1 calc R U . . .
H27C H 0.902331 0.949099 0.553304 0.077 Uiso 1 1 calc R U . . .
C28 C 0.3119(6) 0.6819(7) 0.5118(4) 0.069(2) Uani 1 1 d . . . . .
H28A H 0.348338 0.757827 0.508849 0.103 Uiso 1 1 calc R U . . .
H28B H 0.227575 0.653278 0.501442 0.103 Uiso 1 1 calc R U . . .
H28C H 0.340334 0.682193 0.564940 0.103 Uiso 1 1 calc R U . . .
C29 C 0.3426(5) 0.6073(5) 0.4491(3) 0.0359(13) Uani 1 1 d . . . . .
C30 C 0.2909(5) 0.6027(6) 0.3662(4) 0.0524(18) Uani 1 1 d . . . . .
H30A H 0.327504 0.677039 0.360446 0.079 Uiso 1 1 calc R U . . .
H30B H 0.304944 0.551360 0.325468 0.079 Uiso 1 1 calc R U . . .
H30C H 0.207220 0.576873 0.359870 0.079 Uiso 1 1 calc R U . . .
C31 C 0.9582(5) 0.6843(6) 0.2949(4) 0.0541(18) Uani 1 1 d . . . . .
H31A H 1.025158 0.673680 0.302708 0.065 Uiso 1 1 calc R U . . .
C32 C 0.8673(5) 0.6331(5) 0.3296(3) 0.0392(14) Uani 1 1 d . . . . .
C33 C 0.8793(5) 0.5646(6) 0.3803(4) 0.0472(16) Uani 1 1 d . . . . .
H33A H 0.807369 0.535491 0.401029 0.057 Uiso 1 1 calc R U . . .
C34 C 0.5243(4) 0.5903(5) 0.4181(3) 0.0282(11) Uani 1 1 d . . . . .
C35 C 0.6401(4) 0.6459(4) 0.4045(3) 0.0259(11) Uani 1 1 d . . . . .
C37 C 0.7667(4) 0.6469(4) 0.3167(3) 0.0308(12) Uani 1 1 d . . . . .
C38 C 0.7617(5) 0.7142(4) 0.2698(3) 0.0370(13) Uani 1 1 d . . . . .
C39 C 0.6594(5) 0.7353(5) 0.2522(4) 0.0450(15) Uani 1 1 d . . . . .
H39A H 0.593257 0.682344 0.268957 0.054 Uiso 1 1 calc R U . . .
C40 C 0.2840(6) 0.4908(7) 0.4562(5) 0.0554(19) Uani 1 1 d . . . . .
H4 H 0.271(6) 0.440(6) 0.412(5) 0.066 Uiso 1 1 d . U . . .
H5 H 0.327(6) 0.496(6) 0.500(4) 0.066 Uiso 1 1 d . U . . .
H6 H 0.208(6) 0.483(6) 0.468(4) 0.066 Uiso 1 1 d . U . . .
C41 C 0.6203(7) 0.7171(6) 0.1630(4) 0.063(2) Uani 1 1 d . . . . .
H41A H 0.553806 0.731807 0.154734 0.094 Uiso 1 1 calc R U . . .
H41B H 0.684296 0.767719 0.145121 0.094 Uiso 1 1 calc R U . . .
H41C H 0.598076 0.640119 0.132386 0.094 Uiso 1 1 calc R U . . .
C42 C 0.6841(7) 0.8532(6) 0.2974(4) 0.066(2) Uani 1 1 d . . . . .
H42A H 0.615335 0.863046 0.284124 0.099 Uiso 1 1 calc R U . . .
H42B H 0.703330 0.865763 0.354788 0.099 Uiso 1 1 calc R U . . .
H42C H 0.749526 0.906648 0.282412 0.099 Uiso 1 1 calc R U . . .
C46 C 0.1896(6) -0.0562(6) 0.0188(4) 0.0557(18) Uani 1 1 d . . . . .
C47 C 0.0685(8) -0.1246(8) 0.0315(6) 0.089(3) Uani 1 1 d . U . . .
H47A H 0.038620 -0.074416 0.056838 0.134 Uiso 1 1 calc R U . . .
H47B H 0.016037 -0.174508 -0.020017 0.134 Uiso 1 1 calc R U . . .
H47C H 0.073630 -0.168499 0.065767 0.134 Uiso 1 1 calc R U . . .
C48 C 0.1794(8) 0.0063(8) -0.0381(6) 0.088(3) Uani 1 1 d . U . . .
H48A H 0.150254 0.058051 -0.014471 0.133 Uiso 1 1 calc R U . . .
H48B H 0.255765 0.047958 -0.048156 0.133 Uiso 1 1 calc R U . . .
H48C H 0.125500 -0.046609 -0.088388 0.133 Uiso 1 1 calc R U . . .
C49 C 0.2346(7) -0.1343(6) -0.0202(4) 0.068(2) Uani 1 1 d . . . . .
H49A H 0.242219 -0.176143 0.015062 0.102 Uiso 1 1 calc R U . . .
H49B H 0.180232 -0.186085 -0.070668 0.102 Uiso 1 1 calc R U . . .
H49C H 0.310498 -0.091517 -0.030436 0.102 Uiso 1 1 calc R U . . .
C50 C -0.0231(8) 0.1783(8) 0.3591(6) 0.087(3) Uani 1 1 d . U . . .
H50A H -0.035892 0.127722 0.390938 0.131 Uiso 1 1 calc R U . . .
H50B H 0.004655 0.254170 0.394411 0.131 Uiso 1 1 calc R U . . .
H50C H -0.096083 0.155568 0.322311 0.131 Uiso 1 1 calc R U . . .
C51 C 0.3918(7) 0.4888(6) 0.1736(5) 0.0584(19) Uani 1 1 d . . . . .
H1 H 0.367(6) 0.540(6) 0.159(4) 0.070 Uiso 1 1 d . U . . .
H2 H 0.412(6) 0.515(6) 0.232(5) 0.070 Uiso 1 1 d . U . . .
H3 H 0.479(6) 0.511(6) 0.152(4) 0.070 Uiso 1 1 d . U . . .
C52 C 0.2724(7) 0.3393(7) 0.0444(4) 0.073(2) Uani 1 1 d . . . . .
H52A H 0.217387 0.260318 0.020585 0.110 Uiso 1 1 calc R U . . .
H52B H 0.236106 0.384145 0.032180 0.110 Uiso 1 1 calc R U . . .
H52C H 0.341746 0.355991 0.022472 0.110 Uiso 1 1 calc R U . . .
C53 C 0.4761(4) 0.6554(5) 0.4577(3) 0.0302(12) Uani 1 1 d . . . . .
C54 C 0.8948(12) 0.4672(8) 0.3353(6) 0.124(4) Uani 1 1 d . . . . .
H54A H 0.829965 0.420808 0.288850 0.186 Uiso 1 1 calc R U . . .
H54B H 0.967740 0.494337 0.317583 0.186 Uiso 1 1 calc R U . . .
H54C H 0.896827 0.423054 0.370108 0.186 Uiso 1 1 calc R U . . .
C55 C 0.9798(9) 0.6301(8) 0.4490(6) 0.108(4) Uani 1 1 d . . . . .
H55A H 0.984046 0.582311 0.480059 0.163 Uiso 1 1 calc R U . . .
H55B H 1.051132 0.659859 0.429765 0.163 Uiso 1 1 calc R U . . .
H55C H 0.970814 0.691624 0.482547 0.163 Uiso 1 1 calc R U . . .
C56 C 0.9534(6) 0.7501(6) 0.2493(4) 0.0574(19) Uani 1 1 d . . . . .
H56A H 1.016729 0.785239 0.226759 0.069 Uiso 1 1 calc R U . . .
C57 C 0.8569(6) 0.7640(5) 0.2370(4) 0.0481(16) Uani 1 1 d . . . . .
H57A H 0.853656 0.808758 0.205198 0.058 Uiso 1 1 calc R U . . .
N1 N 0.6688(3) 0.5858(3) 0.3456(2) 0.0279(9) Uani 1 1 d . . . . .
N2 N 0.2872(3) 0.2645(4) 0.2628(2) 0.0284(9) Uani 1 1 d . . . . .
O1 O 0.4746(3) 0.2540(3) 0.32104(19) 0.0301(8) Uani 1 1 d . . . . .
O3 O 0.5851(4) 0.3701(4) 0.1494(2) 0.0589(13) Uani 1 1 d . . . . .
O5 O 0.4656(3) 0.4807(3) 0.3822(2) 0.0293(8) Uani 1 1 d . . . . .
Yb1 Yb 0.36968(2) 0.31261(2) 0.40365(2) 0.02725(7) Uani 1 1 d . . . . .
Yb2 Yb 0.51370(2) 0.40172(2) 0.27021(2) 0.03040(7) Uani 1 1 d . . . . .
C1S C 0.0782(13) 0.6066(12) 0.1050(9) 0.078(4) Uiso 0.6 1 d . . P . .
H1S1 H 0.034615 0.649968 0.106219 0.094 Uiso 0.6 1 calc R U P . .
H1S2 H 0.042412 0.553949 0.134537 0.094 Uiso 0.6 1 calc R U P . .
C2S C 0.0479(11) 0.5370(11) 0.0210(8) 0.071(4) Uiso 0.6 1 d . . P . .
H2S1 H 0.076094 0.590531 -0.009066 0.085 Uiso 0.6 1 calc R U P . .
H2S2 H 0.098962 0.500932 0.018863 0.085 Uiso 0.6 1 calc R U P . .
C3S C 0.1834(15) 0.6785(15) 0.1506(11) 0.109(6) Uiso 0.6 1 d . . P . .
H3S1 H 0.226600 0.638211 0.160129 0.163 Uiso 0.6 1 calc R U P . .
H3S2 H 0.175972 0.718477 0.201538 0.163 Uiso 0.6 1 calc R U P . .
H3S3 H 0.225085 0.731683 0.123598 0.163 Uiso 0.6 1 calc R U P . .
C45 C 0.5387(9) 0.2574(8) 0.0892(6) 0.024(2) Uiso 0.5 1 d . . P A 1
H45A H 0.456729 0.209384 0.088176 0.029 Uiso 0.5 1 calc R U P A 1
H45B H 0.585734 0.219820 0.099051 0.029 Uiso 0.5 1 calc R U P A 1
C60 C 0.5515(10) 0.2896(10) 0.0115(7) 0.034(3) Uiso 0.5 1 d . . P A 1
H60A H 0.498178 0.318957 -0.003015 0.041 Uiso 0.5 1 calc R U P A 1
H60B H 0.544776 0.228678 -0.034130 0.041 Uiso 0.5 1 calc R U P A 1
C63 C 0.688(2) 0.388(2) 0.0510(15) 0.121(8) Uiso 0.5 1 d . . P A 1
H63A H 0.739786 0.356625 0.063685 0.145 Uiso 0.5 1 calc R U P A 1
H63B H 0.717992 0.432983 0.015383 0.145 Uiso 0.5 1 calc R U P A 1
C58 C 0.6740(12) 0.4493(12) 0.1187(8) 0.039(4) Uiso 0.5 1 d . . P A 1
H58A H 0.648435 0.502226 0.106306 0.047 Uiso 0.5 1 calc R U P A 1
H58B H 0.748290 0.492038 0.158952 0.047 Uiso 0.5 1 calc R U P A 1
C59 C 0.6271(11) 0.4100(10) 0.0370(7) 0.041(3) Uiso 0.5 1 d . . P A 2
H59A H 0.680663 0.440352 0.003369 0.050 Uiso 0.5 1 calc R U P A 2
H59B H 0.563546 0.430901 0.034189 0.050 Uiso 0.5 1 calc R U P A 2
C62 C 0.5818(17) 0.2694(16) 0.0253(12) 0.076(5) Uiso 0.5 1 d . . P A 2
H62A H 0.542808 0.219197 -0.029785 0.092 Uiso 0.5 1 calc R U P A 2
H62B H 0.641968 0.253288 0.049298 0.092 Uiso 0.5 1 calc R U P A 2
C64 C 0.6931(12) 0.4305(12) 0.1303(8) 0.038(3) Uiso 0.5 1 d . . P A 2
H64A H 0.744901 0.395506 0.131590 0.046 Uiso 0.5 1 calc R U P A 2
H64B H 0.734537 0.509754 0.163095 0.046 Uiso 0.5 1 calc R U P A 2
C65 C 0.5057(15) 0.2801(15) 0.0743(11) 0.074(5) Uiso 0.5 1 d . . P A 2
H65A H 0.460449 0.209626 0.085148 0.089 Uiso 0.5 1 calc R U P A 2
H65B H 0.451437 0.301699 0.049029 0.089 Uiso 0.5 1 calc R U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C7 C1 C2 117.5(5) . .
C7 C1 N2 121.4(5) . .
C2 C1 N2 120.8(5) . .
C4 C2 C1 119.6(5) . .
C4 C2 C3 119.3(5) . .
C1 C2 C3 121.0(5) . .
C50 C3 C2 113.5(6) . .
C50 C3 C10 107.1(6) . .
C2 C3 C10 110.4(5) . .
C50 C3 H3A 108.6 . .
C2 C3 H3A 108.6 . .
C10 C3 H3A 108.6 . .
C5 C4 C2 121.6(6) . .
C5 C4 H4A 119.2 . .
C2 C4 H4A 119.2 . .
C6 C5 C4 119.1(6) . .
C6 C5 H5A 120.4 . .
C4 C5 H5A 120.4 . .
C5 C6 C7 121.4(6) . .
C5 C6 H6A 119.3 . .
C7 C6 H6A 119.3 . .
C6 C7 C1 120.4(5) . .
C6 C7 C9 119.0(5) . .
C1 C7 C9 120.5(5) . .
C51 C9 C7 109.7(5) . .
C51 C9 C52 110.6(6) . .
C7 C9 C52 113.0(5) . .
C51 C9 H9A 107.8 . .
C7 C9 H9A 107.8 . .
C52 C9 H9A 107.8 . .
C3 C10 H10A 109.5 . .
C3 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C3 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C12 C11 N2 125.8(5) . .
C12 C11 C16 118.8(5) . .
N2 C11 C16 115.4(4) . .
C12 C11 Yb2 134.5(4) . .
N2 C11 Yb2 67.4(3) . .
C16 C11 Yb2 68.2(3) . .
C11 C12 C13 122.0(5) . .
C11 C12 H12A 119.0 . .
C13 C12 H12A 119.0 . .
C14 C13 C12 117.7(5) . .
C14 C13 C46 121.8(5) . .
C12 C13 C46 120.4(5) . .
C13 C14 C15 123.4(5) . .
C13 C14 H14A 118.3 . .
C15 C14 H14A 118.3 . .
C14 C15 C16 118.2(5) . .
C14 C15 C17 120.7(5) . .
C16 C15 C17 121.1(5) . .
O1 C16 C15 124.4(5) . .
O1 C16 C11 115.8(5) . .
C15 C16 C11 119.7(5) . .
O1 C16 Yb2 57.8(3) . .
C15 C16 Yb2 128.0(4) . .
C11 C16 Yb2 82.6(3) . .
O1 C16 Yb1 41.6(2) . .
C15 C16 Yb1 154.6(4) . .
C11 C16 Yb1 79.0(3) . .
Yb2 C16 Yb1 67.70(12) . .
C20 C17 C19 110.0(6) . .
C20 C17 C15 110.6(6) . .
C19 C17 C15 110.2(5) . .
C20 C17 C18 107.3(5) . .
C19 C17 C18 107.1(6) . .
C15 C17 C18 111.5(5) . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C17 C19 H19A 109.5 . .
C17 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C17 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C17 C20 H20A 109.5 . .
C17 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C17 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C22 C21 C53 122.5(5) . .
C22 C21 Yb1 79.5(3) . 2_666
C53 C21 Yb1 79.9(3) . 2_666
C22 C21 H21A 118.7 . .
C53 C21 H21A 118.7 . .
Yb1 C21 H21A 111.8 2_666 .
C21 C22 C23 117.7(5) . .
C21 C22 C24 119.8(5) . .
C23 C22 C24 122.5(5) . .
C21 C22 Yb1 71.5(3) . 2_666
C23 C22 Yb1 86.3(3) . 2_666
C24 C22 Yb1 112.9(3) . 2_666
C35 C23 C22 122.0(5) . .
C35 C23 Yb1 88.3(3) . 2_666
C22 C23 Yb1 66.5(3) . 2_666
C35 C23 H23A 119.0 . .
C22 C23 H23A 119.0 . .
Yb1 C23 H23A 116.2 2_666 .
C27 C24 C25 107.7(5) . .
C27 C24 C26 108.3(6) . .
C25 C24 C26 108.8(5) . .
C27 C24 C22 112.1(5) . .
C25 C24 C22 110.0(5) . .
C26 C24 C22 109.9(5) . .
C24 C25 H25A 109.5 . .
C24 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C24 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C24 C26 H26A 109.5 . .
C24 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C24 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C24 C27 H27A 109.5 . .
C24 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C24 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C29 C28 H28A 109.5 . .
C29 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C29 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C40 C29 C30 108.2(5) . .
C40 C29 C28 107.3(6) . .
C30 C29 C28 108.4(5) . .
C40 C29 C53 113.9(5) . .
C30 C29 C53 107.2(5) . .
C28 C29 C53 111.6(5) . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C56 C31 C32 121.6(6) . .
C56 C31 H31A 119.2 . .
C32 C31 H31A 119.2 . .
C31 C32 C37 119.3(6) . .
C31 C32 C33 119.0(6) . .
C37 C32 C33 121.7(5) . .
C55 C33 C32 112.4(6) . .
C55 C33 C54 106.2(7) . .
C32 C33 C54 113.2(6) . .
C55 C33 H33A 108.3 . .
C32 C33 H33A 108.3 . .
C54 C33 H33A 108.3 . .
O5 C34 C53 124.3(5) . .
O5 C34 C35 116.3(4) . .
C53 C34 C35 118.8(5) . .
O5 C34 Yb1 121.4(3) . 2_666
C53 C34 Yb1 68.2(3) . 2_666
C35 C34 Yb1 88.5(3) . 2_666
O5 C34 Yb2 39.2(2) . .
C53 C34 Yb2 151.4(3) . .
C35 C34 Yb2 79.7(3) . .
Yb1 C34 Yb2 137.88(17) 2_666 .
N1 C35 C23 126.0(4) . .
N1 C35 C34 116.6(4) . .
C23 C35 C34 117.3(4) . .
C32 C37 C38 119.0(5) . .
C32 C37 N1 119.4(5) . .
C38 C37 N1 121.3(5) . .
C57 C38 C37 118.7(6) . .
C57 C38 C39 117.5(6) . .
C37 C38 C39 123.8(5) . .
C38 C39 C42 112.4(6) . .
C38 C39 C41 112.7(5) . .
C42 C39 C41 107.3(6) . .
C38 C39 H39A 108.1 . .
C42 C39 H39A 108.1 . .
C41 C39 H39A 108.1 . .
C29 C40 Yb1 124.2(4) . .
C29 C40 H4 112(5) . .
Yb1 C40 H4 45(5) . .
C29 C40 H5 104(5) . .
Yb1 C40 H5 75(5) . .
H4 C40 H5 120(7) . .
C29 C40 H6 104(4) . .
Yb1 C40 H6 131(4) . .
H4 C40 H6 109(6) . .
H5 C40 H6 107(6) . .
C39 C41 H41A 109.5 . .
C39 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C39 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C39 C42 H42A 109.5 . .
C39 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C39 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C49 C46 C48 107.4(7) . .
C49 C46 C13 113.2(5) . .
C48 C46 C13 109.2(6) . .
C49 C46 C47 108.9(6) . .
C48 C46 C47 108.9(7) . .
C13 C46 C47 109.1(6) . .
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 . .
C46 C48 H48A 109.5 . .
C46 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C46 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C46 C49 H49A 109.5 . .
C46 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
C46 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
C3 C50 H50A 109.5 . .
C3 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
C3 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
C9 C51 Yb2 83.6(4) . .
C9 C51 H1 115(4) . .
Yb2 C51 H1 160(4) . .
C9 C51 H2 116(4) . .
Yb2 C51 H2 58(4) . .
H1 C51 H2 104(6) . .
C9 C51 H3 111(3) . .
Yb2 C51 H3 78(3) . .
H1 C51 H3 102(5) . .
H2 C51 H3 108(5) . .
C9 C52 H52A 109.5 . .
C9 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
C9 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
C34 C53 C21 118.8(5) . .
C34 C53 C29 121.0(5) . .
C21 C53 C29 119.5(5) . .
C34 C53 Yb1 84.5(3) . 2_666
C21 C53 Yb1 70.5(3) . 2_666
C29 C53 Yb1 123.3(3) . 2_666
C33 C54 H54A 109.5 . .
C33 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
C33 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
C33 C55 H55A 109.5 . .
C33 C55 H55B 109.5 . .
H55A C55 H55B 109.5 . .
C33 C55 H55C 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
C57 C56 C31 119.2(6) . .
C57 C56 H56A 120.4 . .
C31 C56 H56A 120.4 . .
C56 C57 C38 122.1(6) . .
C56 C57 H57A 118.9 . .
C38 C57 H57A 118.9 . .
C35 N1 C37 116.8(4) . .
C35 N1 Yb2 115.2(3) . .
C37 N1 Yb2 124.2(3) . .
C11 N2 C1 118.5(4) . .
C11 N2 Yb1 111.8(3) . .
C1 N2 Yb1 125.7(3) . .
C11 N2 Yb2 84.4(3) . .
C1 N2 Yb2 122.9(3) . .
Yb1 N2 Yb2 79.78(11) . .
C16 O1 Yb2 92.6(3) . .
C16 O1 Yb1 115.5(3) . .
Yb2 O1 Yb1 90.65(12) . .
C58 O3 C45 106.8(7) . .
C64 O3 C65 107.2(9) . .
C64 O3 Yb2 131.8(6) . .
C58 O3 Yb2 130.5(6) . .
C45 O3 Yb2 122.7(4) . .
C65 O3 Yb2 120.6(7) . .
C34 O5 Yb1 143.9(3) . .
C34 O5 Yb2 119.3(3) . .
Yb1 O5 Yb2 92.21(12) . .
O5 Yb1 O1 85.62(13) . .
O5 Yb1 N2 78.95(13) . .
O1 Yb1 N2 67.12(13) . .
O5 Yb1 C21 127.93(15) . 2_666
O1 Yb1 C21 83.82(14) . 2_666
N2 Yb1 C21 139.56(15) . 2_666
O5 Yb1 C22 150.59(14) . 2_666
O1 Yb1 C22 102.35(14) . 2_666
N2 Yb1 C22 130.32(15) . 2_666
C21 Yb1 C22 28.99(16) 2_666 2_666
O5 Yb1 C53 100.45(14) . 2_666
O1 Yb1 C53 91.55(13) . 2_666
N2 Yb1 C53 158.67(14) . 2_666
C21 Yb1 C53 29.55(16) 2_666 2_666
C22 Yb1 C53 51.66(16) 2_666 2_666
O5 Yb1 C34 93.14(13) . 2_666
O1 Yb1 C34 117.50(12) . 2_666
N2 Yb1 C34 170.72(15) . 2_666
C21 Yb1 C34 49.58(15) 2_666 2_666
C22 Yb1 C34 57.94(15) 2_666 2_666
C53 Yb1 C34 27.37(14) 2_666 2_666
O5 Yb1 C23 133.98(13) . 2_666
O1 Yb1 C23 129.31(13) . 2_666
N2 Yb1 C23 137.32(14) . 2_666
C21 Yb1 C23 48.42(15) 2_666 2_666
C22 Yb1 C23 27.25(14) 2_666 2_666
C53 Yb1 C23 56.67(14) 2_666 2_666
C34 Yb1 C23 47.14(14) 2_666 2_666
O5 Yb1 C40 61.41(16) . .
O1 Yb1 C40 145.11(16) . .
N2 Yb1 C40 93.84(18) . .
C21 Yb1 C40 124.54(18) 2_666 .
C22 Yb1 C40 111.99(18) 2_666 .
C53 Yb1 C40 104.65(19) 2_666 .
C34 Yb1 C40 78.00(18) 2_666 .
C23 Yb1 C40 84.75(17) 2_666 .
O5 Yb1 C16 94.17(13) . .
O1 Yb1 C16 22.84(12) . .
N2 Yb1 C16 48.55(14) . .
C21 Yb1 C16 95.17(15) 2_666 .
C22 Yb1 C16 104.06(15) 2_666 .
C53 Yb1 C16 110.72(14) 2_666 .
C34 Yb1 C16 137.95(14) 2_666 .
C23 Yb1 C16 130.04(14) 2_666 .
C40 Yb1 C16 140.24(18) . .
O5 Yb1 Yb2 44.07(8) . .
O1 Yb1 Yb2 44.63(9) . .
N2 Yb1 Yb2 54.01(10) . .
C21 Yb1 Yb2 120.82(11) 2_666 .
C22 Yb1 Yb2 145.88(11) 2_666 .
C53 Yb1 Yb2 111.02(11) 2_666 .
C34 Yb1 Yb2 122.67(10) 2_666 .
C23 Yb1 Yb2 167.66(10) 2_666 .
C40 Yb1 Yb2 100.48(14) . .
C16 Yb1 Yb2 50.15(10) . .
O5 Yb1 H4 61.1(16) . .
O1 Yb1 H4 137.4(17) . .
N2 Yb1 H4 80.2(17) . .
C21 Yb1 H4 137.0(17) 2_666 .
C22 Yb1 H4 119.7(17) 2_666 .
C53 Yb1 H4 118.5(17) 2_666 .
C34 Yb1 H4 91.8(17) 2_666 .
C23 Yb1 H4 93.2(17) 2_666 .
C40 Yb1 H4 13.8(16) . .
C16 Yb1 H4 127.6(17) . .
Yb2 Yb1 H4 94.2(17) . .
O5 Yb2 O1 85.36(12) . .
O5 Yb2 N1 68.44(12) . .
O1 Yb2 N1 119.81(13) . .
O5 Yb2 O3 164.16(15) . .
O1 Yb2 O3 110.03(15) . .
N1 Yb2 O3 99.50(14) . .
O5 Yb2 N2 72.78(12) . .
O1 Yb2 N2 62.25(12) . .
N1 Yb2 N2 140.62(13) . .
O3 Yb2 N2 117.11(13) . .
O5 Yb2 C16 105.82(14) . .
O1 Yb2 C16 29.66(13) . .
N1 Yb2 C16 147.66(15) . .
O3 Yb2 C16 89.87(15) . .
N2 Yb2 C16 51.93(14) . .
O5 Yb2 C11 98.46(13) . .
O1 Yb2 C11 52.12(13) . .
N1 Yb2 C11 166.11(14) . .
O3 Yb2 C11 94.20(14) . .
N2 Yb2 C11 28.19(13) . .
C16 Yb2 C11 29.15(15) . .
O5 Yb2 C51 89.46(18) . .
O1 Yb2 C51 140.79(15) . .
N1 Yb2 C51 93.78(17) . .
O3 Yb2 C51 80.9(2) . .
N2 Yb2 C51 79.08(16) . .
C16 Yb2 C51 118.34(17) . .
C11 Yb2 C51 90.57(17) . .
O5 Yb2 C34 21.43(12) . .
O1 Yb2 C34 102.41(12) . .
N1 Yb2 C34 48.32(13) . .
O3 Yb2 C34 143.54(14) . .
N2 Yb2 C34 92.31(13) . .
C16 Yb2 C34 126.33(14) . .
C11 Yb2 C34 119.24(13) . .
C51 Yb2 C34 84.45(18) . .
O5 Yb2 Yb1 43.72(9) . .
O1 Yb2 Yb1 44.72(8) . .
N1 Yb2 Yb1 104.50(10) . .
O3 Yb2 Yb1 152.02(11) . .
N2 Yb2 Yb1 46.20(9) . .
C16 Yb2 Yb1 62.15(11) . .
C11 Yb2 Yb1 61.67(10) . .
C51 Yb2 Yb1 111.26(15) . .
C34 Yb2 Yb1 64.33(9) . .
O5 Yb2 H2 71.6(17) . .
O1 Yb2 H2 139.3(16) . .
N1 Yb2 H2 82.8(16) . .
O3 Yb2 H2 97.4(17) . .
N2 Yb2 H2 78.8(16) . .
C16 Yb2 H2 126.8(16) . .
C11 Yb2 H2 97.7(16) . .
C51 Yb2 H2 18.5(17) . .
C34 Yb2 H2 66.1(17) . .
Yb1 Yb2 H2 99.7(16) . .
C3S C1S C2S 128.0(15) . .
C3S C1S H1S1 105.3 . .
C2S C1S H1S1 105.3 . .
C3S C1S H1S2 105.3 . .
C2S C1S H1S2 105.3 . .
H1S1 C1S H1S2 106.0 . .
C2S C2S C1S 129.5(18) 2_565 .
C2S C2S H2S1 104.9 2_565 .
C1S C2S H2S1 104.9 . .
C2S C2S H2S2 104.9 2_565 .
C1S C2S H2S2 104.9 . .
H2S1 C2S H2S2 105.8 . .
C1S C3S H3S1 109.5 . .
C1S C3S H3S2 109.5 . .
H3S1 C3S H3S2 109.5 . .
C1S C3S H3S3 109.5 . .
H3S1 C3S H3S3 109.5 . .
H3S2 C3S H3S3 109.5 . .
O3 C45 C60 100.3(8) . .
O3 C45 H45A 111.7 . .
C60 C45 H45A 111.7 . .
O3 C45 H45B 111.7 . .
C60 C45 H45B 111.7 . .
H45A C45 H45B 109.5 . .
C45 C60 C63 92.8(11) . .
C45 C60 H60A 113.1 . .
C63 C60 H60A 113.2 . .
C45 C60 H60B 113.2 . .
C63 C60 H60B 113.2 . .
H60A C60 H60B 110.5 . .
C58 C63 C60 100.7(16) . .
C58 C63 H63A 111.6 . .
C60 C63 H63A 111.6 . .
C58 C63 H63B 111.6 . .
C60 C63 H63B 111.6 . .
H63A C63 H63B 109.4 . .
C63 C58 O3 107.4(14) . .
C63 C58 H58A 110.2 . .
O3 C58 H58A 110.2 . .
C63 C58 H58B 110.2 . .
O3 C58 H58B 110.2 . .
H58A C58 H58B 108.5 . .
C64 C59 C62 84.5(10) . .
C64 C59 H59A 114.6 . .
C62 C59 H59A 114.6 . .
C64 C59 H59B 114.6 . .
C62 C59 H59B 114.6 . .
H59A C59 H59B 111.7 . .
C65 C62 C59 84.8(13) . .
C65 C62 H62A 114.5 . .
C59 C62 H62A 114.5 . .
C65 C62 H62B 114.5 . .
C59 C62 H62B 114.5 . .
H62A C62 H62B 111.6 . .
O3 C64 C59 92.2(9) . .
O3 C64 H64A 113.2 . .
C59 C64 H64A 113.2 . .
O3 C64 H64B 113.2 . .
C59 C64 H64B 113.2 . .
H64A C64 H64B 110.6 . .
C62 C65 O3 103.9(14) . .
C62 C65 H65A 111.0 . .
O3 C65 H65A 111.0 . .
C62 C65 H65B 111.0 . .
O3 C65 H65B 111.0 . .
H65A C65 H65B 109.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C7 1.411(7) .
C1 C2 1.418(7) .
C1 N2 1.427(6) .
C2 C4 1.392(8) .
C2 C3 1.518(8) .
C3 C50 1.498(10) .
C3 C10 1.521(9) .
C3 H3A 1.0000 .
C4 C5 1.375(8) .
C4 H4A 0.9500 .
C5 C6 1.369(9) .
C5 H5A 0.9500 .
C6 C7 1.383(8) .
C6 H6A 0.9500 .
C7 C9 1.526(8) .
C9 C51 1.514(9) .
C9 C52 1.541(9) .
C9 H9A 1.0000 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 C12 1.395(7) .
C11 N2 1.397(6) .
C11 C16 1.446(7) .
C11 Yb2 2.943(5) .
C12 C13 1.396(8) .
C12 H12A 0.9500 .
C13 C14 1.395(8) .
C13 C46 1.528(8) .
C14 C15 1.398(8) .
C14 H14A 0.9500 .
C15 C16 1.408(8) .
C15 C17 1.544(8) .
C16 O1 1.365(6) .
C16 Yb2 2.756(6) .
C16 Yb1 3.174(5) .
C17 C20 1.520(10) .
C17 C19 1.534(9) .
C17 C18 1.545(8) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 C22 1.391(8) .
C21 C53 1.423(8) .
C21 Yb1 2.721(5) 2_666
C21 H21A 0.9500 .
C22 C23 1.409(7) .
C22 C24 1.546(8) .
C22 Yb1 2.822(5) 2_666
C23 C35 1.409(7) .
C23 Yb1 3.072(5) 2_666
C23 H23A 0.9500 .
C24 C27 1.531(9) .
C24 C25 1.532(8) .
C24 C26 1.539(9) .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 C29 1.539(8) .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 C40 1.525(10) .
C29 C30 1.534(8) .
C29 C53 1.557(7) .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 C56 1.381(10) .
C31 C32 1.394(8) .
C31 H31A 0.9500 .
C32 C37 1.412(8) .
C32 C33 1.506(9) .
C33 C55 1.478(10) .
C33 C54 1.509(11) .
C33 H33A 1.0000 .
C34 O5 1.335(6) .
C34 C53 1.408(7) .
C34 C35 1.456(7) .
C34 Yb1 3.047(5) 2_666
C34 Yb2 3.186(5) .
C35 N1 1.365(6) .
C37 C38 1.416(8) .
C37 N1 1.429(6) .
C38 C57 1.405(8) .
C38 C39 1.506(9) .
C39 C42 1.527(9) .
C39 C41 1.542(9) .
C39 H39A 1.0000 .
C40 Yb1 3.125(8) .
C40 H4 0.87(7) .
C40 H5 0.89(7) .
C40 H6 1.01(7) .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C46 C49 1.508(9) .
C46 C48 1.518(11) .
C46 C47 1.537(11) .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C49 H49C 0.9800 .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
C51 Yb2 3.014(9) .
C51 H1 0.99(7) .
C51 H2 0.99(7) .
C51 H3 1.18(7) .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
C53 Yb1 2.842(5) 2_666
C54 H54A 0.9800 .
C54 H54B 0.9800 .
C54 H54C 0.9800 .
C55 H55A 0.9800 .
C55 H55B 0.9800 .
C55 H55C 0.9800 .
C56 C57 1.359(10) .
C56 H56A 0.9500 .
C57 H57A 0.9500 .
N1 Yb2 2.435(4) .
N2 Yb1 2.436(4) .
N2 Yb2 2.731(4) .
O1 Yb2 2.334(4) .
O1 Yb1 2.337(3) .
O3 C64 1.430(14) .
O3 C58 1.484(14) .
O3 C45 1.499(11) .
O3 C65 1.503(18) .
O3 Yb2 2.440(4) .
O5 Yb1 2.297(4) .
O5 Yb2 2.312(3) .
Yb1 Yb2 3.3213(3) .
Yb1 H4 2.58(8) .
Yb2 H2 2.62(7) .
C1S C3S 1.33(2) .
C1S C2S 1.481(18) .
C1S H1S1 0.9900 .
C1S H1S2 0.9900 .
C2S C2S 1.24(2) 2_565
C2S H2S1 0.9900 .
C2S H2S2 0.9900 .
C3S H3S1 0.9800 .
C3S H3S2 0.9800 .
C3S H3S3 0.9800 .
C45 C60 1.556(15) .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C60 C63 1.67(3) .
C60 H60A 0.9900 .
C60 H60B 0.9900 .
C63 C58 1.37(3) .
C63 H63A 0.9900 .
C63 H63B 0.9900 .
C58 H58A 0.9900 .
C58 H58B 0.9900 .
C59 C64 1.692(18) .
C59 C62 1.75(2) .
C59 H59A 0.9900 .
C59 H59B 0.9900 .
C62 C65 1.41(2) .
C62 H62A 0.9900 .
C62 H62B 0.9900 .
C64 H64A 0.9900 .
C64 H64B 0.9900 .
C65 H65A 0.9900 .
C65 H65B 0.9900 .
