#------------------------------------------------------------------------------
#$Date: 2023-04-19 02:35:06 +0300 (Wed, 19 Apr 2023) $
#$Revision: 282705 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/28/7712803.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_7712803
loop_
_publ_author_name
'Katzenmayer, Markus'
'Kracht, Felix'
'Maichle-Moessmer, Caecilia'
'Anwander, Reiner'
_publ_section_title
;
 Potential precursors for terminal ytterbium(II) imide complexes bearing
 the tris(3-tert-butyl-5-methylpyrazolyl)hydroborato ligand
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT00861D
_journal_year                    2023
_chemical_formula_sum            'C43 H67 B F6 N7 O2 Yb'
_chemical_formula_weight         1011.88
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2023-03-14 deposited with the CCDC.	2023-04-18 downloaded from the CCDC.
;
_cell_angle_alpha                100.123(3)
_cell_angle_beta                 107.912(3)
_cell_angle_gamma                90.396(3)
_cell_formula_units_Z            2
_cell_length_a                   11.6419(9)
_cell_length_b                   12.1357(10)
_cell_length_c                   17.4345(14)
_cell_measurement_reflns_used    180
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      18.75
_cell_measurement_theta_min      2.298
_cell_volume                     2302.4(3)
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_collection       'APEX3 v2019.11-0'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX II DUO'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0829
_diffrn_reflns_av_unetI/netI     0.1091
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            54467
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.505
_diffrn_reflns_theta_min         1.249
_diffrn_source                   'ImuS-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.098
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_description       needle
_exptl_crystal_F_000             1038
_exptl_crystal_size_max          0.244
_exptl_crystal_size_mid          0.062
_exptl_crystal_size_min          0.049
_exptl_transmission_factor_max   0.7454
_exptl_transmission_factor_min   0.6236
_refine_diff_density_max         2.236
_refine_diff_density_min         -1.389
_refine_diff_density_rms         0.151
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.486(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1175
_refine_ls_number_reflns         18830
_refine_ls_number_restraints     2338
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0837
_refine_ls_R_factor_gt           0.0526
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0497P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1091
_refine_ls_wR_factor_ref         0.1253
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.989
_reflns_number_gt                14115
_reflns_number_total             18830
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt00861d2.cif
_cod_data_source_block           3-thf_mo_MK174_2_0m_p1
_cod_database_code               7712803
_shelx_shelxl_version_number     2014/7
_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   0.629
_shelx_estimated_absorpt_t_max   0.904
loop_
_space_group_symop_operation_xyz
'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 0.638(2) 1.201(2) 0.4077(13) 0.018(3) Uani 1 1 d . U . . .
C2 C 0.711(2) 1.242(2) 0.3676(12) 0.023(3) Uani 1 1 d . U . . .
H2 H 0.7625 1.3091 0.3856 0.028 Uiso 1 1 calc R U . . .
C3 C 0.691(3) 1.160(2) 0.2915(16) 0.021(3) Uani 1 1 d . U . . .
C4 C 0.614(2) 1.264(2) 0.4787(14) 0.028(3) Uani 1 1 d . U . . .
C5 C 0.532(2) 1.182(2) 0.5086(15) 0.040(5) Uani 1 1 d . U . . .
H5A H 0.5171 1.2222 0.5582 0.060 Uiso 1 1 calc R U . . .
H5B H 0.5751 1.1152 0.5205 0.060 Uiso 1 1 calc R U . . .
H5C H 0.4549 1.1606 0.4651 0.060 Uiso 1 1 calc R U . . .
C6 C 0.732(2) 1.291(3) 0.5511(16) 0.033(6) Uani 1 1 d . U . . .
H6A H 0.7132 1.3192 0.6017 0.049 Uiso 1 1 calc R U . . .
H6B H 0.7824 1.3483 0.5407 0.049 Uiso 1 1 calc R U . . .
H6C H 0.7763 1.2229 0.5568 0.049 Uiso 1 1 calc R U . . .
C7 C 0.581(2) 1.3894(17) 0.4653(15) 0.048(6) Uani 1 1 d . U . . .
H7A H 0.5511 1.4266 0.5093 0.071 Uiso 1 1 calc R U . . .
H7B H 0.5189 1.3862 0.4122 0.071 Uiso 1 1 calc R U . . .
H7C H 0.6540 1.4316 0.4664 0.071 Uiso 1 1 calc R U . . .
C8 C 0.760(2) 1.149(2) 0.2259(15) 0.030(5) Uani 1 1 d . U . . .
H8A H 0.7034 1.1210 0.1711 0.045 Uiso 1 1 calc R U . . .
H8B H 0.8242 1.0967 0.2386 0.045 Uiso 1 1 calc R U . . .
H8C H 0.7965 1.2228 0.2272 0.045 Uiso 1 1 calc R U . . .
C9 C 0.702(2) 0.731(2) 0.2761(12) 0.022(3) Uani 1 1 d . U . . .
C10 C 0.726(2) 0.735(2) 0.1953(15) 0.028(4) Uani 1 1 d . U . . .
H10 H 0.7772 0.6888 0.1722 0.034 Uiso 1 1 calc R U . . .
C11 C 0.667(2) 0.8122(19) 0.1651(15) 0.026(3) Uani 1 1 d . U . . .
C12 C 0.7475(17) 0.6485(19) 0.3257(13) 0.028(3) Uani 1 1 d . U . . .
C13 C 0.7398(18) 0.6919(17) 0.4107(13) 0.028(4) Uani 1 1 d . U . . .
H13A H 0.7755 0.6393 0.4468 0.043 Uiso 1 1 calc R U . . .
H13B H 0.6548 0.6990 0.4078 0.043 Uiso 1 1 calc R U . . .
H13C H 0.7840 0.7654 0.4326 0.043 Uiso 1 1 calc R U . . .
C14 C 0.6876(16) 0.5329(17) 0.2818(13) 0.035(4) Uani 1 1 d . U . . .
H14A H 0.7181 0.4778 0.3168 0.052 Uiso 1 1 calc R U . . .
H14B H 0.7064 0.5118 0.2303 0.052 Uiso 1 1 calc R U . . .
H14C H 0.5998 0.5346 0.2699 0.052 Uiso 1 1 calc R U . . .
C15 C 0.8816(15) 0.6444(16) 0.3431(12) 0.034(4) Uani 1 1 d . U . . .
H15A H 0.9120 0.5903 0.3790 0.051 Uiso 1 1 calc R U . . .
H15B H 0.9209 0.7189 0.3702 0.051 Uiso 1 1 calc R U . . .
H15C H 0.8995 0.6213 0.2914 0.051 Uiso 1 1 calc R U . . .
C16 C 0.648(2) 0.850(2) 0.0904(12) 0.029(5) Uani 1 1 d . U . . .
H16A H 0.5635 0.8663 0.0683 0.043 Uiso 1 1 calc R U . . .
H16B H 0.6687 0.7916 0.0510 0.043 Uiso 1 1 calc R U . . .
H16C H 0.7003 0.9182 0.0999 0.043 Uiso 1 1 calc R U . . .
C17 C 0.258(2) 0.947(2) 0.2539(17) 0.018(3) Uani 1 1 d . U . . .
C18 C 0.218(2) 0.957(2) 0.1740(14) 0.017(3) Uani 1 1 d . U . . .
H18 H 0.1360 0.9573 0.1417 0.021 Uiso 1 1 calc R U . . .
C19 C 0.320(2) 0.967(2) 0.1469(15) 0.012(3) Uani 1 1 d . U . . .
C20 C 0.181(3) 0.949(2) 0.3118(17) 0.023(3) Uani 1 1 d . U . . .
C21 C 0.263(2) 0.938(2) 0.3984(14) 0.033(5) Uani 1 1 d . U . . .
H21A H 0.2139 0.9327 0.4342 0.049 Uiso 1 1 calc R U . . .
H21B H 0.3211 1.0033 0.4215 0.049 Uiso 1 1 calc R U . . .
H21C H 0.3078 0.8697 0.3941 0.049 Uiso 1 1 calc R U . . .
C22 C 0.127(3) 1.063(2) 0.3221(17) 0.033(5) Uani 1 1 d . U . . .
H22A H 0.0723 1.0623 0.3547 0.050 Uiso 1 1 calc R U . . .
H22B H 0.0828 1.0790 0.2681 0.050 Uiso 1 1 calc R U . . .
H22C H 0.1929 1.1213 0.3502 0.050 Uiso 1 1 calc R U . . .
C23 C 0.062(2) 0.871(2) 0.2708(17) 0.038(5) Uani 1 1 d . U . . .
H23A H 0.0143 0.8757 0.3086 0.056 Uiso 1 1 calc R U . . .
H23B H 0.0831 0.7934 0.2578 0.056 Uiso 1 1 calc R U . . .
H23C H 0.0145 0.8949 0.2202 0.056 Uiso 1 1 calc R U . . .
C24 C 0.325(2) 0.987(2) 0.0628(13) 0.027(6) Uani 1 1 d . U . . .
H24A H 0.3663 0.9259 0.0392 0.040 Uiso 1 1 calc R U . . .
H24B H 0.3699 1.0585 0.0700 0.040 Uiso 1 1 calc R U . . .
H24C H 0.2428 0.9881 0.0259 0.040 Uiso 1 1 calc R U . . .
C25 C 0.377(2) 0.6658(18) 0.2733(13) 0.027(4) Uani 1 1 d D U . . .
H25A H 0.4367 0.6527 0.2435 0.032 Uiso 1 1 calc R U . . .
H25B H 0.3136 0.7113 0.2438 0.032 Uiso 1 1 calc R U . . .
C26 C 0.321(3) 0.557(2) 0.2764(14) 0.042(4) Uani 1 1 d D U . . .
H26A H 0.2431 0.5380 0.2318 0.050 Uiso 1 1 calc R U . . .
H26B H 0.3756 0.4961 0.2718 0.050 Uiso 1 1 calc R U . . .
C27 C 0.302(3) 0.577(2) 0.3576(13) 0.044(5) Uani 1 1 d D U . . .
H27A H 0.2245 0.6106 0.3557 0.053 Uiso 1 1 calc R U . . .
H27B H 0.3054 0.5066 0.3797 0.053 Uiso 1 1 calc R U . . .
C28 C 0.402(2) 0.652(2) 0.4029(15) 0.033(4) Uani 1 1 d D U . . .
H28A H 0.4725 0.6096 0.4261 0.040 Uiso 1 1 calc R U . . .
H28B H 0.3829 0.6996 0.4492 0.040 Uiso 1 1 calc R U . . .
C29 C 0.859(2) 0.986(2) 0.4323(15) 0.036(4) Uani 1 1 d . U . . .
H29A H 0.8245 1.0252 0.3857 0.043 Uiso 1 1 calc R U . . .
H29B H 0.8854 0.9134 0.4109 0.043 Uiso 1 1 calc R U . . .
C30 C 0.9627(17) 1.0545(19) 0.4928(10) 0.053(4) Uani 1 1 d . U . . .
H30A H 0.9573 1.1346 0.4882 0.064 Uiso 1 1 calc R U . . .
H30B H 1.0396 1.0288 0.4850 0.064 Uiso 1 1 calc R U . . .
C31 C 0.955(3) 1.037(3) 0.5766(18) 0.039(4) Uani 1 1 d . U . . .
H31A H 1.0224 0.9930 0.6028 0.046 Uiso 1 1 calc R U . . .
H31B H 0.9610 1.1104 0.6134 0.046 Uiso 1 1 calc R U . . .
C32 C 0.838(2) 0.976(3) 0.5626(14) 0.029(4) Uani 1 1 d . U . . .
H32A H 0.7922 1.0177 0.5968 0.035 Uiso 1 1 calc R U . . .
H32B H 0.8501 0.9004 0.5763 0.035 Uiso 1 1 calc R U . . .
C33 C 0.5463(9) 0.8925(8) 0.6032(4) 0.028(2) Uani 1 1 d G U . . .
C34 C 0.5993(8) 0.8483(7) 0.6733(6) 0.031(3) Uani 1 1 d G U . . .
H34 H 0.6567 0.7932 0.6728 0.037 Uiso 1 1 calc R U . . .
C35 C 0.5682(9) 0.8846(8) 0.7440(4) 0.037(3) Uani 1 1 d G U . . .
C36 C 0.4841(9) 0.9653(8) 0.7447(4) 0.036(3) Uani 1 1 d G U . . .
H36 H 0.4628 0.9901 0.7930 0.043 Uiso 1 1 calc R U . . .
C37 C 0.4311(8) 1.0095(7) 0.6746(5) 0.032(2) Uani 1 1 d G U . . .
C38 C 0.4622(8) 0.9731(7) 0.6039(4) 0.028(3) Uani 1 1 d G U . . .
H38 H 0.4260 1.0034 0.5560 0.034 Uiso 1 1 calc R U . . .
C39 C 0.6272(16) 0.8477(13) 0.8224(10) 0.054(3) Uani 1 1 d D U . . .
C40 C 0.3479(15) 1.1005(13) 0.6760(8) 0.040(2) Uani 1 1 d D U . . .
C41 C 1.418(2) 1.288(3) 1.0611(18) 0.023(3) Uani 1 1 d . U . . .
C42 C 1.459(2) 1.281(2) 1.1470(15) 0.023(4) Uani 1 1 d . U . . .
H42 H 1.5407 1.2844 1.1819 0.028 Uiso 1 1 calc R U . . .
C43 C 1.360(2) 1.269(2) 1.1664(17) 0.021(3) Uani 1 1 d . U . . .
C44 C 1.491(3) 1.284(3) 1.0050(19) 0.031(4) Uani 1 1 d . U . . .
C45 C 1.531(2) 1.163(2) 0.9916(17) 0.034(5) Uani 1 1 d . U . . .
H45A H 1.5767 1.1443 1.0446 0.051 Uiso 1 1 calc R U . . .
H45B H 1.5820 1.1568 0.9559 0.051 Uiso 1 1 calc R U . . .
H45C H 1.4593 1.1105 0.9658 0.051 Uiso 1 1 calc R U . . .
C46 C 1.585(2) 1.382(2) 1.0389(17) 0.048(6) Uani 1 1 d . U . . .
H46A H 1.6383 1.3793 1.0047 0.073 Uiso 1 1 calc R U . . .
H46B H 1.6332 1.3782 1.0952 0.073 Uiso 1 1 calc R U . . .
H46C H 1.5448 1.4530 1.0386 0.073 Uiso 1 1 calc R U . . .
C47 C 1.423(2) 1.317(2) 0.9235(14) 0.030(5) Uani 1 1 d . U . . .
H47A H 1.4760 1.3124 0.8891 0.045 Uiso 1 1 calc R U . . .
H47B H 1.3980 1.3935 0.9332 0.045 Uiso 1 1 calc R U . . .
H47C H 1.3513 1.2651 0.8956 0.045 Uiso 1 1 calc R U . . .
C48 C 1.350(2) 1.2528(17) 1.2428(12) 0.016(4) Uani 1 1 d . U . . .
H48A H 1.4310 1.2551 1.2825 0.024 Uiso 1 1 calc R U . . .
H48B H 1.3076 1.1799 1.2357 0.024 Uiso 1 1 calc R U . . .
H48C H 1.3045 1.3126 1.2629 0.024 Uiso 1 1 calc R U . . .
C49 C 0.9586(19) 1.5011(18) 1.0457(12) 0.016(2) Uani 1 1 d . U . . .
C50 C 0.958(2) 1.5114(19) 1.1212(14) 0.016(2) Uani 1 1 d . U . . .
H50 H 0.9272 1.5706 1.1514 0.019 Uiso 1 1 calc R U . . .
C51 C 1.0137(18) 1.4112(16) 1.1494(13) 0.013(2) Uani 1 1 d . U . . .
C52 C 0.9018(15) 1.5808(17) 0.9818(12) 0.020(2) Uani 1 1 d . U . . .
C53 C 0.9490(16) 1.5624(15) 0.9063(12) 0.020(3) Uani 1 1 d . U . . .
H53A H 0.9018 1.6044 0.8654 0.030 Uiso 1 1 calc R U . . .
H53B H 0.9404 1.4823 0.8821 0.030 Uiso 1 1 calc R U . . .
H53C H 1.0344 1.5889 0.9239 0.030 Uiso 1 1 calc R U . . .
C54 C 0.7622(14) 1.5719(14) 0.9636(11) 0.023(3) Uani 1 1 d . U . . .
H54A H 0.7271 1.6360 0.9398 0.034 Uiso 1 1 calc R U . . .
H54B H 0.7438 1.5718 1.0148 0.034 Uiso 1 1 calc R U . . .
H54C H 0.7279 1.5022 0.9249 0.034 Uiso 1 1 calc R U . . .
C55 C 0.9500(14) 1.7020(15) 1.0247(11) 0.026(3) Uani 1 1 d . U . . .
H55A H 0.9070 1.7546 0.9909 0.040 Uiso 1 1 calc R U . . .
H55B H 1.0367 1.7106 1.0321 0.040 Uiso 1 1 calc R U . . .
H55C H 0.9370 1.7178 1.0784 0.040 Uiso 1 1 calc R U . . .
C56 C 1.019(2) 1.3785(19) 1.2335(12) 0.025(5) Uani 1 1 d . U . . .
H56A H 0.9897 1.2998 1.2242 0.038 Uiso 1 1 calc R U . . .
H56B H 0.9673 1.4264 1.2584 0.038 Uiso 1 1 calc R U . . .
H56C H 1.1023 1.3889 1.2703 0.038 Uiso 1 1 calc R U . . .
C57 C 1.038(2) 1.030(2) 0.9154(14) 0.022(3) Uani 1 1 d . U . . .
C58 C 0.964(2) 1.000(2) 0.9583(13) 0.027(4) Uani 1 1 d . U . . .
H58 H 0.9137 0.9330 0.9446 0.033 Uiso 1 1 calc R U . . .
C59 C 0.974(3) 1.078(3) 1.0186(17) 0.023(4) Uani 1 1 d . U . . .
C60 C 1.055(2) 0.971(2) 0.8298(15) 0.033(3) Uani 1 1 d D U . . .
C61 C 1.150(2) 1.028(2) 0.8115(17) 0.048(6) Uani 1 1 d D U . . .
H61A H 1.2230 1.0404 0.8598 0.072 Uiso 1 1 calc R U . . .
H61B H 1.1240 1.1004 0.7973 0.072 Uiso 1 1 calc R U . . .
H61C H 1.1688 0.9818 0.7653 0.072 Uiso 1 1 calc R U . . .
C62 C 0.934(2) 0.956(2) 0.7630(16) 0.028(5) Uani 1 1 d D U . . .
H62A H 0.9395 0.9023 0.7152 0.043 Uiso 1 1 calc R U . . .
H62B H 0.9111 1.0278 0.7470 0.043 Uiso 1 1 calc R U . . .
H62C H 0.8724 0.9265 0.7834 0.043 Uiso 1 1 calc R U . . .
C63 C 1.126(2) 0.8704(16) 0.8476(14) 0.045(5) Uani 1 1 d D U . . .
H63A H 1.1432 0.8333 0.7981 0.068 Uiso 1 1 calc R U . . .
H63B H 1.0786 0.8180 0.8648 0.068 Uiso 1 1 calc R U . . .
H63C H 1.2022 0.8944 0.8917 0.068 Uiso 1 1 calc R U . . .
C64 C 0.916(2) 1.081(2) 1.0811(15) 0.034(6) Uani 1 1 d . U . . .
H64A H 0.8855 1.1555 1.0919 0.051 Uiso 1 1 calc R U . . .
H64B H 0.9749 1.0666 1.1316 0.051 Uiso 1 1 calc R U . . .
H64C H 0.8489 1.0240 1.0622 0.051 Uiso 1 1 calc R U . . .
C65 C 1.294(3) 1.559(2) 1.0501(15) 0.039(4) Uani 1 1 d . U . . .
H65A H 1.3607 1.5144 1.0761 0.047 Uiso 1 1 calc R U . . .
H65B H 1.2332 1.5627 1.0798 0.047 Uiso 1 1 calc R U . . .
C66 C 1.340(3) 1.677(2) 1.0475(15) 0.041(4) Uani 1 1 d . U . . .
H66A H 1.4109 1.7055 1.0962 0.049 Uiso 1 1 calc R U . . .
H66B H 1.2762 1.7306 1.0442 0.049 Uiso 1 1 calc R U . . .
C67 C 1.377(3) 1.656(2) 0.9667(14) 0.038(4) Uani 1 1 d . U . . .
H67A H 1.4531 1.6169 0.9743 0.046 Uiso 1 1 calc R U . . .
H67B H 1.3863 1.7269 0.9481 0.046 Uiso 1 1 calc R U . . .
C68 C 1.263(3) 1.577(2) 0.9036(17) 0.037(4) Uani 1 1 d . U . . .
H68A H 1.1948 1.6219 0.8801 0.045 Uiso 1 1 calc R U . . .
H68B H 1.2857 1.5300 0.8586 0.045 Uiso 1 1 calc R U . . .
C69 C 0.811(2) 1.231(2) 0.8828(14) 0.025(3) Uani 1 1 d . U . . .
H69A H 0.8223 1.1531 0.8928 0.030 Uiso 1 1 calc R U . . .
H69B H 0.8218 1.2823 0.9356 0.030 Uiso 1 1 calc R U . . .
C70 C 0.6912(13) 1.2396(12) 0.8223(9) 0.023(3) Uani 1 1 d . U . . .
H70A H 0.6687 1.3184 0.8250 0.027 Uiso 1 1 calc R U . . .
H70B H 0.6270 1.1936 0.8305 0.027 Uiso 1 1 calc R U . . .
C71 C 0.716(2) 1.192(2) 0.7405(16) 0.025(4) Uani 1 1 d . U . . .
H71A H 0.6534 1.2114 0.6923 0.030 Uiso 1 1 calc R U . . .
H71B H 0.7238 1.1104 0.7326 0.030 Uiso 1 1 calc R U . . .
C72 C 0.839(2) 1.260(2) 0.7605(13) 0.023(4) Uani 1 1 d . U . . .
H72A H 0.8870 1.2218 0.7271 0.028 Uiso 1 1 calc R U . . .
H72B H 0.8251 1.3363 0.7484 0.028 Uiso 1 1 calc R U . . .
C79 C 1.0960(12) 1.3592(14) 0.4966(8) 0.041(3) Uani 1 1 d D U . . .
C80 C 0.8830(15) 1.6137(13) 0.6520(9) 0.046(2) Uani 1 1 d D U . . .
C77 C 0.9677(8) 1.5211(7) 0.6489(5) 0.031(2) Uani 1 1 d G U . . .
C76 C 0.9977(9) 1.4853(8) 0.5776(4) 0.034(3) Uani 1 1 d G U . . .
H76 H 0.9676 1.5216 0.5320 0.040 Uiso 1 1 calc R U . . .
C75 C 1.0717(9) 1.3966(8) 0.5731(4) 0.029(2) Uani 1 1 d G U . . .
C74 C 1.1157(8) 1.3436(7) 0.6399(5) 0.028(3) Uani 1 1 d G U . . .
H74 H 1.1663 1.2830 0.6368 0.033 Uiso 1 1 calc R U . . .
C73 C 1.0858(8) 1.3793(7) 0.7111(4) 0.024(2) Uani 1 1 d G U . . .
C78 C 1.0118(8) 1.4681(7) 0.7156(4) 0.029(3) Uani 1 1 d G U . . .
H78 H 0.9913 1.4925 0.7643 0.035 Uiso 1 1 calc R U . . .
N1 N 0.6111(19) 1.0735(16) 0.2909(12) 0.018(3) Uani 1 1 d . U . . .
N2 N 0.579(2) 1.1008(18) 0.3649(13) 0.020(3) Uani 1 1 d . U . . .
N3 N 0.6095(15) 0.8766(15) 0.2258(10) 0.015(3) Uani 1 1 d . U . . .
N4 N 0.643(2) 0.825(2) 0.2880(14) 0.022(3) Uani 1 1 d . U . . .
N5 N 0.4195(16) 0.9656(16) 0.2127(11) 0.013(3) Uani 1 1 d . U . . .
N6 N 0.3817(18) 0.9467(18) 0.2823(11) 0.017(3) Uani 1 1 d . U . . .
N7 N 0.5703(13) 0.8584(12) 0.5288(8) 0.031(3) Uani 1 1 d . U . . .
H7 H 0.6046 0.7941 0.5301 0.037 Uiso 1 1 calc R U . . .
N8 N 1.2611(17) 1.2752(16) 1.0984(12) 0.016(3) Uani 1 1 d . U . . .
N9 N 1.2978(18) 1.2839(18) 1.0370(12) 0.020(3) Uani 1 1 d . U . . .
N10 N 1.0472(15) 1.3640(14) 1.0953(10) 0.013(2) Uani 1 1 d . U . . .
N11 N 1.0249(19) 1.4173(18) 1.0238(13) 0.014(2) Uani 1 1 d . U . . .
N12 N 1.0549(19) 1.1547(16) 1.0181(12) 0.018(3) Uani 1 1 d . U . . .
N13 N 1.0903(19) 1.1295(17) 0.9523(13) 0.015(3) Uani 1 1 d . U . . .
N14 N 1.1268(13) 1.3287(12) 0.7797(7) 0.030(3) Uani 1 1 d . U . . .
H14 H 1.1758 1.2775 0.7690 0.036 Uiso 1 1 calc R U . . .
O1 O 0.4332(18) 0.7229(17) 0.3537(11) 0.026(3) Uani 1 1 d D U . . .
O2 O 0.7675(17) 0.9680(17) 0.4695(11) 0.024(3) Uani 1 1 d . U . . .
O3 O 1.2362(19) 1.5101(17) 0.9589(13) 0.034(4) Uani 1 1 d . U . . .
O4 O 0.8961(16) 1.2647(16) 0.8406(11) 0.020(3) Uani 1 1 d . U . . .
B1 B 0.543(2) 0.978(2) 0.2140(15) 0.015(3) Uani 1 1 d . U . . .
H1 H 0.545(17) 1.016(16) 0.163(11) 0.018 Uiso 1 1 d . U . . .
B2 B 1.119(2) 1.250(2) 1.0913(14) 0.013(3) Uani 1 1 d . U . . .
H2B H 1.121(17) 1.229(16) 1.141(11) 0.016 Uiso 1 1 d . U . . .
F4 F 0.7092(11) 0.7707(10) 0.8157(7) 0.081(4) Uani 1 1 d D U . . .
F5 F 0.6616(18) 0.9522(14) 0.8725(11) 0.094(5) Uani 1 1 d D U . . .
F6 F 0.5636(17) 0.7930(16) 0.8559(12) 0.076(5) Uani 1 1 d D U . . .
F7 F 1.2024(9) 1.3101(11) 0.5063(6) 0.072(3) Uani 1 1 d D U . . .
F8 F 1.0032(13) 1.3150(13) 0.4299(8) 0.068(4) Uani 1 1 d D U . . .
F9 F 1.1316(16) 1.4444(17) 0.4688(11) 0.072(4) Uani 1 1 d D U . . .
F10 F 0.9043(10) 1.6944(8) 0.6164(6) 0.059(3) Uani 1 1 d D U . . .
F11 F 0.8949(15) 1.6619(16) 0.7265(8) 0.071(4) Uani 1 1 d D U . . .
F12 F 0.7691(13) 1.5775(12) 0.6105(11) 0.081(5) Uani 1 1 d D U . . .
Yb1 Yb 0.55243(4) 0.91115(4) 0.39879(3) 0.0189(3) Uani 1 1 d . U . . .
Yb2 Yb 1.11819(4) 1.32455(4) 0.91559(3) 0.0191(3) Uani 1 1 d . U . . .
F1 F 0.372(2) 1.1836(15) 0.6449(15) 0.048(4) Uani 0.55(2) 1 d D U P A 1
F2 F 0.3468(19) 1.1421(17) 0.7540(10) 0.049(4) Uani 0.55(2) 1 d D U P A 1
F3 F 0.258(2) 1.033(2) 0.6291(18) 0.062(5) Uani 0.55(2) 1 d D U P A 1
F1A F 0.435(2) 1.171(2) 0.677(2) 0.046(5) Uani 0.45(2) 1 d D U P A 2
F2A F 0.286(2) 1.101(2) 0.7270(17) 0.059(5) Uani 0.45(2) 1 d D U P A 2
F3A F 0.263(2) 1.093(2) 0.6025(13) 0.057(6) Uani 0.45(2) 1 d D U P A 2
C1_1 C 0.446(4) 0.479(3) 0.705(3) 0.072(8) Uani 0.51(2) 1 d D U P B 1
H1A_1 H 0.5126 0.4950 0.6843 0.108 Uiso 0.51(2) 1 calc R U P B 1
H1B_1 H 0.3928 0.4166 0.6669 0.108 Uiso 0.51(2) 1 calc R U P B 1
H1C_1 H 0.4781 0.4598 0.7591 0.108 Uiso 0.51(2) 1 calc R U P B 1
C2_1 C 0.377(5) 0.577(5) 0.710(2) 0.080(6) Uani 0.51(2) 1 d D U P B 1
H2A_1 H 0.4250 0.6367 0.7556 0.096 Uiso 0.51(2) 1 calc R U P B 1
H2B_1 H 0.3015 0.5584 0.7207 0.096 Uiso 0.51(2) 1 calc R U P B 1
C3_1 C 0.351(4) 0.616(4) 0.633(2) 0.085(6) Uani 0.51(2) 1 d D U P B 1
H3A_1 H 0.3161 0.5526 0.5869 0.102 Uiso 0.51(2) 1 calc R U P B 1
H3B_1 H 0.4252 0.6476 0.6273 0.102 Uiso 0.51(2) 1 calc R U P B 1
C4_1 C 0.264(4) 0.701(3) 0.6339(19) 0.089(6) Uani 0.51(2) 1 d D U P B 1
H4A_1 H 0.1894 0.6685 0.6397 0.107 Uiso 0.51(2) 1 calc R U P B 1
H4B_1 H 0.2984 0.7634 0.6806 0.107 Uiso 0.51(2) 1 calc R U P B 1
C5_1 C 0.237(4) 0.740(3) 0.558(2) 0.093(7) Uani 0.51(2) 1 d D U P B 1
H5A_1 H 0.3078 0.7834 0.5553 0.112 Uiso 0.51(2) 1 calc R U P B 1
H5B_1 H 0.2137 0.6764 0.5105 0.112 Uiso 0.51(2) 1 calc R U P B 1
C6_1 C 0.138(4) 0.810(4) 0.556(2) 0.099(10) Uani 0.51(2) 1 d D U P B 1
H6A_1 H 0.0995 0.7939 0.5960 0.148 Uiso 0.51(2) 1 calc R U P B 1
H6B_1 H 0.0785 0.7954 0.5010 0.148 Uiso 0.51(2) 1 calc R U P B 1
H6C_1 H 0.1679 0.8891 0.5702 0.148 Uiso 0.51(2) 1 calc R U P B 1
C1_2 C 0.545(4) 0.480(4) 0.719(3) 0.085(10) Uani 0.49(2) 1 d D U P B 2
H1A_2 H 0.5025 0.4741 0.7589 0.127 Uiso 0.49(2) 1 calc R U P B 2
H1B_2 H 0.6259 0.5158 0.7474 0.127 Uiso 0.49(2) 1 calc R U P B 2
H1C_2 H 0.5512 0.4045 0.6896 0.127 Uiso 0.49(2) 1 calc R U P B 2
C2_2 C 0.478(4) 0.546(4) 0.661(3) 0.080(6) Uani 0.49(2) 1 d D U P B 2
H2A_2 H 0.4475 0.4991 0.6053 0.120 Uiso 0.49(2) 1 calc R U P B 2
H2B_2 H 0.5305 0.6091 0.6592 0.120 Uiso 0.49(2) 1 calc R U P B 2
C3_2 C 0.377(6) 0.588(6) 0.687(4) 0.079(6) Uani 0.49(2) 1 d D U P B 2
H3A_2 H 0.3230 0.5244 0.6870 0.095 Uiso 0.49(2) 1 calc R U P B 2
H3AB_2 H 0.4076 0.6318 0.7439 0.095 Uiso 0.49(2) 1 calc R U P B 2
C4_2 C 0.313(5) 0.657(6) 0.632(3) 0.083(6) Uani 0.49(2) 1 d D U P B 2
H4A_2 H 0.2713 0.6106 0.5774 0.100 Uiso 0.49(2) 1 calc R U P B 2
H4B_2 H 0.3709 0.7122 0.6246 0.100 Uiso 0.49(2) 1 calc R U P B 2
C5_2 C 0.227(4) 0.715(5) 0.665(3) 0.089(7) Uani 0.49(2) 1 d D U P B 2
H5A_2 H 0.2688 0.7666 0.7172 0.107 Uiso 0.49(2) 1 calc R U P B 2
H5B_2 H 0.1723 0.6610 0.6754 0.107 Uiso 0.49(2) 1 calc R U P B 2
C6_2 C 0.158(5) 0.779(5) 0.605(3) 0.096(9) Uani 0.49(2) 1 d D U P B 2
H6A_2 H 0.1830 0.7622 0.5557 0.144 Uiso 0.49(2) 1 calc R U P B 2
H6B_2 H 0.1730 0.8589 0.6282 0.144 Uiso 0.49(2) 1 calc R U P B 2
H6C_2 H 0.0717 0.7573 0.5909 0.144 Uiso 0.49(2) 1 calc R U P B 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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 C1 C2 111(2) . . ?
N2 C1 C4 124(2) . . ?
C2 C1 C4 124(2) . . ?
C1 C2 C3 105(2) . . ?
N1 C3 C2 108(2) . . ?
N1 C3 C8 121(2) . . ?
C2 C3 C8 130(2) . . ?
C1 C4 C6 110(2) . . ?
C1 C4 C7 110(2) . . ?
C6 C4 C7 99(2) . . ?
C1 C4 C5 108(2) . . ?
C6 C4 C5 105(2) . . ?
C7 C4 C5 123.6(19) . . ?
N4 C9 C12 132.8(19) . . ?
N4 C9 C10 103(2) . . ?
C12 C9 C10 124(2) . . ?
C11 C10 C9 107(2) . . ?
C10 C11 C16 133(2) . . ?
C10 C11 N3 110(2) . . ?
C16 C11 N3 117.1(18) . . ?
C9 C12 C15 110.4(18) . . ?
C9 C12 C13 108.0(18) . . ?
C15 C12 C13 101.2(16) . . ?
C9 C12 C14 110.2(18) . . ?
C15 C12 C14 108.7(17) . . ?
C13 C12 C14 117.8(18) . . ?
C18 C17 N6 112(2) . . ?
C18 C17 C20 126(3) . . ?
N6 C17 C20 122(2) . . ?
C17 C18 C19 108(2) . . ?
N5 C19 C18 107(2) . . ?
N5 C19 C24 124.1(19) . . ?
C18 C19 C24 129(2) . . ?
C22 C20 C17 109(2) . . ?
C22 C20 C21 106(2) . . ?
C17 C20 C21 109(2) . . ?
C22 C20 C23 100(2) . . ?
C17 C20 C23 112(2) . . ?
C21 C20 C23 119(2) . . ?
O1 C25 C26 108.8(17) . . ?
C27 C26 C25 103.7(16) . . ?
C28 C27 C26 100.2(19) . . ?
C27 C28 O1 112(2) . . ?
O2 C29 C30 110.2(19) . . ?
C29 C30 C31 104.6(19) . . ?
C32 C31 C30 108(2) . . ?
C31 C32 O2 106(2) . . ?
C34 C33 C38 120.0 . . ?
C34 C33 N7 123.6(8) . . ?
C38 C33 N7 116.4(8) . . ?
C33 C34 C35 120.0 . . ?
C36 C35 C34 120.0 . . ?
C36 C35 C39 116.8(8) . . ?
C34 C35 C39 123.0(8) . . ?
C37 C36 C35 120.0 . . ?
C36 C37 C38 120.0 . . ?
C36 C37 C40 120.6(8) . . ?
C38 C37 C40 119.3(8) . . ?
C37 C38 C33 120.0 . . ?
F6 C39 F4 98.8(14) . . ?
F6 C39 F5 106.7(16) . . ?
F4 C39 F5 121.5(18) . . ?
F6 C39 C35 120.4(16) . . ?
F4 C39 C35 112.3(12) . . ?
F5 C39 C35 98.6(14) . . ?
F3 C40 F1 114.9(18) . . ?
F2A C40 F1A 130(2) . . ?
F2A C40 F3A 104(2) . . ?
F1A C40 F3A 106.6(19) . . ?
F3 C40 F2 117.2(18) . . ?
F1 C40 F2 107.9(18) . . ?
F3 C40 C37 90.6(17) . . ?
F1 C40 C37 114.0(14) . . ?
F2A C40 C37 115.6(16) . . ?
F1A C40 C37 88.4(18) . . ?
F3A C40 C37 111.0(15) . . ?
F2 C40 C37 111.6(13) . . ?
N9 C41 C42 108(2) . . ?
N9 C41 C44 124(3) . . ?
C42 C41 C44 128(3) . . ?
C43 C42 C41 105(2) . . ?
C42 C43 N8 109(2) . . ?
C42 C43 C48 128(2) . . ?
N8 C43 C48 124(2) . . ?
C41 C44 C47 114(3) . . ?
C41 C44 C46 108(3) . . ?
C47 C44 C46 99(2) . . ?
C41 C44 C45 106(3) . . ?
C47 C44 C45 111(3) . . ?
C46 C44 C45 120(3) . . ?
C50 C49 N11 114(2) . . ?
C50 C49 C52 128(2) . . ?
N11 C49 C52 118.3(16) . . ?
C49 C50 C51 105(2) . . ?
N10 C51 C50 106(2) . . ?
N10 C51 C56 130.4(18) . . ?
C50 C51 C56 123.9(18) . . ?
C55 C52 C54 108.6(15) . . ?
C55 C52 C53 103.0(15) . . ?
C54 C52 C53 116.9(15) . . ?
C55 C52 C49 107.1(15) . . ?
C54 C52 C49 107.4(15) . . ?
C53 C52 C49 113.3(15) . . ?
N13 C57 C58 108(2) . . ?
N13 C57 C60 120(2) . . ?
C58 C57 C60 131(2) . . ?
C59 C58 C57 108(3) . . ?
C58 C59 N12 108(3) . . ?
C58 C59 C64 127(3) . . ?
N12 C59 C64 125(3) . . ?
C61 C60 C63 94.0(19) . . ?
C61 C60 C62 115(2) . . ?
C63 C60 C62 119(2) . . ?
C61 C60 C57 112(2) . . ?
C63 C60 C57 105.9(18) . . ?
C62 C60 C57 109(2) . . ?
O3 C65 C66 101.7(17) . . ?
C65 C66 C67 102.4(17) . . ?
C66 C67 C68 101.7(19) . . ?
O3 C68 C67 100(2) . . ?
C70 C69 O4 102.0(16) . . ?
C69 C70 C71 101.0(16) . . ?
C70 C71 C72 96.7(18) . . ?
O4 C72 C71 107(2) . . ?
F9 C79 F8 98.9(14) . . ?
F9 C79 F7 93.5(14) . . ?
F8 C79 F7 116.8(14) . . ?
F9 C79 C75 111.6(14) . . ?
F8 C79 C75 118.5(13) . . ?
F7 C79 C75 113.1(11) . . ?
F11 C80 F10 104.9(15) . . ?
F11 C80 F12 111.8(15) . . ?
F10 C80 F12 104.1(15) . . ?
F11 C80 C77 111.8(14) . . ?
F10 C80 C77 112.4(12) . . ?
F12 C80 C77 111.4(13) . . ?
C76 C77 C78 120.0 . . ?
C76 C77 C80 119.7(8) . . ?
C78 C77 C80 120.2(8) . . ?
C75 C76 C77 120.0 . . ?
C76 C75 C74 120.0 . . ?
C76 C75 C79 118.0(9) . . ?
C74 C75 C79 121.9(9) . . ?
C73 C74 C75 120.0 . . ?
C74 C73 C78 120.0 . . ?
C74 C73 N14 122.3(8) . . ?
C78 C73 N14 117.7(8) . . ?
C73 C78 C77 120.0 . . ?
C3 N1 N2 107(2) . . ?
C3 N1 B1 126(2) . . ?
N2 N1 B1 125(2) . . ?
C1 N2 N1 108.0(19) . . ?
C1 N2 Yb1 135.3(16) . . ?
N1 N2 Yb1 102.5(15) . . ?
N4 N3 B1 132.0(18) . . ?
N4 N3 C11 103.1(17) . . ?
B1 N3 C11 124.7(18) . . ?
N3 N4 C9 115(2) . . ?
N3 N4 Yb1 110.0(14) . . ?
C9 N4 Yb1 133.8(16) . . ?
C19 N5 B1 125.6(19) . . ?
C19 N5 N6 109.5(17) . . ?
B1 N5 N6 124.9(19) . . ?
C17 N6 N5 103.8(17) . . ?
C17 N6 Yb1 143.2(17) . . ?
N5 N6 Yb1 112.7(13) . . ?
C33 N7 Yb1 143.2(10) . . ?
N9 N8 C43 109.5(19) . . ?
N9 N8 B2 124.1(19) . . ?
C43 N8 B2 125.3(19) . . ?
N8 N9 C41 109(2) . . ?
N8 N9 Yb2 110.0(15) . . ?
C41 N9 Yb2 139.5(19) . . ?
C51 N10 N11 115.9(18) . . ?
C51 N10 B2 128.8(18) . . ?
N11 N10 B2 115.2(16) . . ?
C49 N11 N10 98.7(17) . . ?
C49 N11 Yb2 146.4(15) . . ?
N10 N11 Yb2 114.9(12) . . ?
C59 N12 N13 111(2) . . ?
C59 N12 B2 125(2) . . ?
N13 N12 B2 123(2) . . ?
C57 N13 N12 105(2) . . ?
C57 N13 Yb2 138.4(16) . . ?
N12 N13 Yb2 103.0(15) . . ?
C73 N14 Yb2 145.4(10) . . ?
C25 O1 C28 103.4(19) . . ?
C25 O1 Yb1 127.6(14) . . ?
C28 O1 Yb1 128.9(15) . . ?
C29 O2 C32 105.1(19) . . ?
C29 O2 Yb1 127.1(14) . . ?
C32 O2 Yb1 127.3(15) . . ?
C68 O3 C65 114.4(19) . . ?
C68 O3 Yb2 125.6(15) . . ?
C65 O3 Yb2 119.8(14) . . ?
C72 O4 C69 110.7(19) . . ?
C72 O4 Yb2 126.4(16) . . ?
C69 O4 Yb2 122.9(13) . . ?
N5 B1 N3 113(2) . . ?
N5 B1 N1 107.7(19) . . ?
N3 B1 N1 106.2(18) . . ?
N12 B2 N10 114.5(18) . . ?
N12 B2 N8 112.4(19) . . ?
N10 B2 N8 112.0(18) . . ?
N7 Yb1 O2 81.0(6) . . ?
N7 Yb1 N6 134.7(6) . . ?
O2 Yb1 N6 140.9(7) . . ?
N7 Yb1 N2 130.1(6) . . ?
O2 Yb1 N2 76.0(7) . . ?
N6 Yb1 N2 68.2(7) . . ?
N7 Yb1 O1 78.4(5) . . ?
O2 Yb1 O1 133.1(6) . . ?
N6 Yb1 O1 78.6(7) . . ?
N2 Yb1 O1 146.2(6) . . ?
N7 Yb1 N4 129.2(6) . . ?
O2 Yb1 N4 79.9(7) . . ?
N6 Yb1 N4 84.5(7) . . ?
N2 Yb1 N4 89.3(7) . . ?
O1 Yb1 N4 81.4(7) . . ?
N14 Yb2 O3 86.5(6) . . ?
N14 Yb2 O4 83.8(5) . . ?
O3 Yb2 O4 133.2(6) . . ?
N14 Yb2 N11 142.9(5) . . ?
O3 Yb2 N11 80.7(7) . . ?
O4 Yb2 N11 80.3(7) . . ?
N14 Yb2 N9 125.0(6) . . ?
O3 Yb2 N9 79.5(7) . . ?
O4 Yb2 N9 140.9(6) . . ?
N11 Yb2 N9 86.7(7) . . ?
N14 Yb2 N13 117.7(6) . . ?
O3 Yb2 N13 146.1(7) . . ?
O4 Yb2 N13 76.1(6) . . ?
N11 Yb2 N13 90.5(7) . . ?
N9 Yb2 N13 67.3(7) . . ?
C1_1 C2_1 C3_1 107.8(18) . . ?
C2_1 C3_1 C4_1 107.1(17) . . ?
C5_1 C4_1 C3_1 107.6(18) . . ?
C6_1 C5_1 C4_1 105.1(17) . . ?
C1_2 C2_2 C3_2 107.7(18) . . ?
C4_2 C3_2 C2_2 107.9(18) . . ?
C3_2 C4_2 C5_2 108.6(19) . . ?
C4_2 C5_2 C6_2 107.4(18) . . ?
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
C1 N2 1.37(3) . ?
C1 C2 1.40(3) . ?
C1 C4 1.44(4) . ?
C2 C3 1.47(3) . ?
C3 N1 1.39(3) . ?
C3 C8 1.58(4) . ?
C4 C6 1.54(2) . ?
C4 C7 1.61(3) . ?
C4 C5 1.62(3) . ?
C9 N4 1.35(3) . ?
C9 C12 1.43(3) . ?
C9 C10 1.53(3) . ?
C10 C11 1.26(3) . ?
C11 C16 1.41(3) . ?
C11 N3 1.52(2) . ?
C12 C15 1.50(2) . ?
C12 C13 1.51(3) . ?
C12 C14 1.52(3) . ?
C17 C18 1.35(3) . ?
C17 N6 1.37(3) . ?
C17 C20 1.55(3) . ?
C18 C19 1.42(3) . ?
C19 N5 1.36(3) . ?
C19 C24 1.54(3) . ?
C20 C22 1.52(3) . ?
C20 C21 1.55(3) . ?
C20 C23 1.57(3) . ?
C25 O1 1.40(3) . ?
C25 C26 1.48(2) . ?
C26 C27 1.48(2) . ?
C27 C28 1.41(3) . ?
C28 O1 1.43(3) . ?
C29 O2 1.44(3) . ?
C29 C30 1.47(3) . ?
C30 C31 1.54(3) . ?
C31 C32 1.48(4) . ?
C32 O2 1.56(3) . ?
C33 C34 1.3900 . ?
C33 C38 1.3900 . ?
C33 N7 1.403(14) . ?
C34 C35 1.3900 . ?
C35 C36 1.3900 . ?
C35 C39 1.478(18) . ?
C36 C37 1.3900 . ?
C37 C38 1.3900 . ?
C37 C40 1.476(18) . ?
C39 F6 1.312(16) . ?
C39 F4 1.357(15) . ?
C39 F5 1.386(16) . ?
C40 F3 1.288(17) . ?
C40 F1 1.291(17) . ?
C40 F2A 1.307(18) . ?
C40 F1A 1.310(18) . ?
C40 F3A 1.346(18) . ?
C40 F2 1.368(16) . ?
C41 N9 1.33(3) . ?
C41 C42 1.44(3) . ?
C41 C44 1.47(4) . ?
C42 C43 1.32(3) . ?
C43 N8 1.39(3) . ?
C43 C48 1.42(3) . ?
C44 C47 1.52(4) . ?
C44 C46 1.52(4) . ?
C44 C45 1.55(4) . ?
C49 C50 1.30(3) . ?
C49 N11 1.35(3) . ?
C49 C52 1.60(3) . ?
C50 C51 1.47(3) . ?
C51 N10 1.19(2) . ?
C51 C56 1.57(3) . ?
C52 C55 1.54(2) . ?
C52 C54 1.56(2) . ?
C52 C53 1.56(3) . ?
C57 N13 1.31(3) . ?
C57 C58 1.39(3) . ?
C57 C60 1.61(4) . ?
C58 C59 1.26(4) . ?
C59 N12 1.32(3) . ?
C59 C64 1.44(4) . ?
C60 C61 1.45(2) . ?
C60 C63 1.50(2) . ?
C60 C62 1.51(2) . ?
C65 O3 1.53(3) . ?
C65 C66 1.54(3) . ?
C66 C67 1.57(3) . ?
C67 C68 1.61(3) . ?
C68 O3 1.47(3) . ?
C69 C70 1.49(3) . ?
C69 O4 1.50(3) . ?
C70 C71 1.55(3) . ?
C71 C72 1.55(3) . ?
C72 O4 1.34(3) . ?
C79 F9 1.331(16) . ?
C79 F8 1.344(14) . ?
C79 F7 1.355(14) . ?
C79 C75 1.445(15) . ?
C80 F11 1.293(16) . ?
C80 F10 1.306(15) . ?
C80 F12 1.329(16) . ?
C80 C77 1.505(17) . ?
C77 C76 1.3900 . ?
C77 C78 1.3900 . ?
C76 C75 1.3900 . ?
C75 C74 1.3900 . ?
C74 C73 1.3900 . ?
C73 C78 1.3900 . ?
C73 N14 1.395(14) . ?
N1 N2 1.44(3) . ?
N1 B1 1.60(3) . ?
N2 Yb1 2.51(2) . ?
N3 N4 1.31(3) . ?
N3 B1 1.47(3) . ?
N4 Yb1 2.55(2) . ?
N5 B1 1.44(3) . ?
N5 N6 1.46(2) . ?
N6 Yb1 2.469(18) . ?
N7 Yb1 2.411(12) . ?
N8 N9 1.29(3) . ?
N8 B2 1.64(3) . ?
N9 Yb2 2.599(19) . ?
N10 N11 1.46(2) . ?
N10 B2 1.63(3) . ?
N11 Yb2 2.56(2) . ?
N12 N13 1.32(3) . ?
N12 B2 1.55(3) . ?
N13 Yb2 2.60(2) . ?
N14 Yb2 2.411(12) . ?
O1 Yb1 2.53(2) . ?
O2 Yb1 2.459(18) . ?
O3 Yb2 2.50(2) . ?
O4 Yb2 2.546(17) . ?
C1_1 C2_1 1.440(17) . ?
C2_1 C3_1 1.440(16) . ?
C3_1 C4_1 1.448(16) . ?
C4_1 C5_1 1.438(17) . ?
C5_1 C6_1 1.435(17) . ?
C1_2 C2_2 1.441(17) . ?
C2_2 C3_2 1.446(16) . ?
C3_2 C4_2 1.438(16) . ?
C4_2 C5_2 1.440(17) . ?
C5_2 C6_2 1.444(17) . ?
