#------------------------------------------------------------------------------
#$Date: 2023-04-19 02:35:06 +0300 (Wed, 19 Apr 2023) $
#$Revision: 282705 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/28/7712805.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_7712805
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            'C32 H44 B Br F6 N7 Yb'
_chemical_formula_weight         904.50
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-03-14 deposited with the CCDC.	2023-04-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.1270(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.7019(11)
_cell_length_b                   16.1670(15)
_cell_length_c                   20.2544(19)
_cell_measurement_reflns_used    190
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.40
_cell_measurement_theta_min      2.057
_cell_volume                     3715.9(6)
_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-2018/3 (Sheldrick, 2018)'
_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 1.000
_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  0.0636
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            53047
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.102
_diffrn_reflns_theta_min         1.631
_diffrn_source                   'ImuS-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.654
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_description       block
_exptl_crystal_F_000             1796
_exptl_crystal_size_max          0.142
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.116
_exptl_transmission_factor_max   0.4318
_exptl_transmission_factor_min   0.3013
_refine_diff_density_max         1.253
_refine_diff_density_min         -0.587
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         8187
_refine_ls_number_restraints     162
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0283
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0232P)²+3.4030P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0559
_refine_ls_wR_factor_ref         0.0622
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6549
_reflns_number_total             8187
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt00861d2.cif
_cod_data_source_block           10b_mo_MK242_2_0m
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7712805
_shelx_shelxl_version_number     2018/3
_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   0.625
_shelx_estimated_absorpt_t_max   0.677
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.5516(3) 0.5325(2) 0.6513(2) 0.0293(8) Uani 1 1 d . . . . .
C2 C 0.6669(3) 0.5129(2) 0.6813(2) 0.0310(9) Uani 1 1 d . . . . .
H2 H 0.732894 0.548857 0.688065 0.037 Uiso 1 1 calc R U . . .
C3 C 0.6679(3) 0.4300(2) 0.69992(17) 0.0237(8) Uani 1 1 d . . . . .
C4 C 0.5015(4) 0.6138(2) 0.6230(3) 0.0482(12) Uani 1 1 d . . . . .
H4A H 0.470897 0.609024 0.573582 0.072 Uiso 1 1 calc R U . . .
H4B H 0.563295 0.656132 0.632969 0.072 Uiso 1 1 calc R U . . .
H4C H 0.437385 0.629620 0.643824 0.072 Uiso 1 1 calc R U . . .
C5 C 0.7746(3) 0.3784(2) 0.73139(19) 0.0296(8) Uani 1 1 d . . . . .
C6 C 0.8861(4) 0.4246(3) 0.7246(3) 0.0552(14) Uani 1 1 d . . . . .
H6A H 0.881147 0.435826 0.676468 0.083 Uiso 1 1 calc R U . . .
H6B H 0.955626 0.390387 0.743416 0.083 Uiso 1 1 calc R U . . .
H6C H 0.892623 0.476886 0.749692 0.083 Uiso 1 1 calc R U . . .
C7 C 0.7817(4) 0.3633(3) 0.8066(2) 0.0433(11) Uani 1 1 d . . . . .
H7A H 0.708519 0.337442 0.811541 0.065 Uiso 1 1 calc R U . . .
H7B H 0.792909 0.416171 0.831073 0.065 Uiso 1 1 calc R U . . .
H7C H 0.848351 0.326673 0.825673 0.065 Uiso 1 1 calc R U . . .
C8 C 0.7700(3) 0.2958(2) 0.6936(2) 0.0349(9) Uani 1 1 d . . . . .
H8A H 0.761780 0.306400 0.644970 0.052 Uiso 1 1 calc R U . . .
H8B H 0.702448 0.263501 0.699574 0.052 Uiso 1 1 calc R U . . .
H8C H 0.842830 0.264885 0.711921 0.052 Uiso 1 1 calc R U . . .
C9 C 0.2003(3) 0.4930(2) 0.68700(17) 0.0196(7) Uani 1 1 d . . . . .
C10 C 0.1826(3) 0.4713(2) 0.74996(17) 0.0211(7) Uani 1 1 d . . . . .
H10 H 0.126284 0.494384 0.771437 0.025 Uiso 1 1 calc R U . . .
C11 C 0.2636(3) 0.4092(2) 0.77552(16) 0.0196(7) Uani 1 1 d . . . . .
C12 C 0.1401(3) 0.5580(2) 0.63845(18) 0.0272(8) Uani 1 1 d . . . . .
H12A H 0.111823 0.533741 0.593048 0.041 Uiso 1 1 calc R U . . .
H12B H 0.195806 0.602678 0.636529 0.041 Uiso 1 1 calc R U . . .
H12C H 0.073181 0.580240 0.653906 0.041 Uiso 1 1 calc R U . . .
C13 C 0.2836(3) 0.3655(2) 0.84324(17) 0.0270(8) Uani 1 1 d . . . . .
C14 C 0.1846(4) 0.3024(2) 0.8412(2) 0.0375(10) Uani 1 1 d . . . . .
H14A H 0.109060 0.331431 0.834095 0.056 Uiso 1 1 calc R U . . .
H14B H 0.200087 0.272132 0.884368 0.056 Uiso 1 1 calc R U . . .
H14C H 0.181520 0.263405 0.803736 0.056 Uiso 1 1 calc R U . . .
C15 C 0.2816(4) 0.4298(2) 0.89909(19) 0.0405(10) Uani 1 1 d . . . . .
H15A H 0.345228 0.469977 0.901307 0.061 Uiso 1 1 calc R U . . .
H15B H 0.292798 0.401825 0.943115 0.061 Uiso 1 1 calc R U . . .
H15C H 0.205651 0.458640 0.888373 0.061 Uiso 1 1 calc R U . . .
C16 C 0.4017(3) 0.3205(3) 0.85984(19) 0.0344(9) Uani 1 1 d . . . . .
H16A H 0.397696 0.273074 0.829188 0.052 Uiso 1 1 calc R U . . .
H16B H 0.419403 0.300986 0.907072 0.052 Uiso 1 1 calc R U . . .
H16C H 0.463758 0.358365 0.853933 0.052 Uiso 1 1 calc R U . . .
C17 C 0.2811(3) 0.3756(2) 0.50298(17) 0.0250(8) Uani 1 1 d . . . . .
C18 C 0.2980(3) 0.2989(2) 0.47836(18) 0.0279(8) Uani 1 1 d . . . . .
H18 H 0.269521 0.279878 0.432945 0.033 Uiso 1 1 calc R U . . .
C19 C 0.3653(3) 0.2544(2) 0.53308(17) 0.0230(7) Uani 1 1 d . . . . .
C20 C 0.2151(4) 0.4481(2) 0.46598(18) 0.0351(10) Uani 1 1 d . . . . .
H20A H 0.173229 0.431141 0.419971 0.053 Uiso 1 1 calc R U . . .
H20B H 0.270710 0.492461 0.463116 0.053 Uiso 1 1 calc R U . . .
H20C H 0.158156 0.468040 0.490675 0.053 Uiso 1 1 calc R U . . .
C21 C 0.4161(3) 0.1685(2) 0.53251(18) 0.0288(8) Uani 1 1 d . . . . .
C22 C 0.3153(4) 0.1075(2) 0.5044(2) 0.0414(10) Uani 1 1 d . . . . .
H22A H 0.275278 0.123358 0.457746 0.062 Uiso 1 1 calc R U . . .
H22B H 0.258937 0.108825 0.533059 0.062 Uiso 1 1 calc R U . . .
H22C H 0.347356 0.051539 0.504321 0.062 Uiso 1 1 calc R U . . .
C23 C 0.5037(4) 0.1700(3) 0.4867(2) 0.0387(10) Uani 1 1 d . . . . .
H23A H 0.462199 0.186313 0.440413 0.058 Uiso 1 1 calc R U . . .
H23B H 0.537832 0.114825 0.485591 0.058 Uiso 1 1 calc R U . . .
H23C H 0.566592 0.209849 0.504822 0.058 Uiso 1 1 calc R U . . .
C24 C 0.4828(4) 0.1418(2) 0.60367(19) 0.0356(9) Uani 1 1 d . . . . .
H24A H 0.517027 0.086809 0.601417 0.053 Uiso 1 1 calc R U . . .
H24B H 0.428477 0.139799 0.633568 0.053 Uiso 1 1 calc R U . . .
H24C H 0.545930 0.181521 0.621784 0.053 Uiso 1 1 calc R U . . .
C25 C 0.1717(3) 0.1988(2) 0.66547(17) 0.0235(8) Uani 1 1 d . . . . .
C26 C 0.0975(3) 0.1313(2) 0.67007(18) 0.0255(8) Uani 1 1 d . . . . .
H26 H 0.127359 0.087037 0.700187 0.031 Uiso 1 1 calc R U . . .
C27 C -0.0172(3) 0.1283(2) 0.63184(18) 0.0261(8) Uani 1 1 d . . . . .
C28 C -0.0663(3) 0.1916(2) 0.58798(18) 0.0256(8) Uani 1 1 d . . . . .
H28 H -0.145298 0.188774 0.561467 0.031 Uiso 1 1 calc R U . . .
C29 C 0.0045(3) 0.2592(2) 0.58438(17) 0.0243(8) Uani 1 1 d . . . . .
C30 C 0.1201(3) 0.2633(2) 0.62166(17) 0.0246(8) Uani 1 1 d . . . . .
H30 H 0.165758 0.310811 0.617657 0.030 Uiso 1 1 calc R U . . .
C32 C -0.0427(3) 0.3288(2) 0.5375(2) 0.0326(9) Uani 1 1 d . . . . .
N1 N 0.4863(2) 0.46383(16) 0.65175(14) 0.0208(6) Uani 1 1 d . . . . .
N2 N 0.5568(2) 0.39960(16) 0.68325(13) 0.0185(6) Uani 1 1 d . . . . .
N3 N 0.2877(2) 0.44508(16) 0.67559(13) 0.0176(6) Uani 1 1 d . . . . .
N4 N 0.3278(2) 0.39237(16) 0.73031(13) 0.0190(6) Uani 1 1 d . . . . .
N5 N 0.3349(2) 0.37819(17) 0.57038(13) 0.0206(6) Uani 1 1 d . . . . .
N6 N 0.3868(2) 0.30184(16) 0.58950(14) 0.0214(6) Uani 1 1 d . . . . .
N7 N 0.2843(3) 0.20096(17) 0.70064(16) 0.0203(7) Uani 1 1 d . . . . .
H7 H 0.295(4) 0.174(3) 0.716(2) 0.030 Uiso 1 1 d . U . . .
B1 B 0.3544(3) 0.4536(2) 0.6186(2) 0.0205(8) Uani 1 1 d . . . . .
H1 H 0.322(3) 0.509(2) 0.5894(17) 0.025 Uiso 1 1 d . U . . .
Br1 Br 0.58402(3) 0.17707(2) 0.78739(2) 0.02785(9) Uani 1 1 d . . . . .
Yb1 Yb 0.44092(2) 0.28395(2) 0.70598(2) 0.01798(5) Uani 1 1 d . . . . .
F6 F -0.1602(2) 0.32754(15) 0.51442(13) 0.0524(7) Uani 1 1 d . . . . .
F5 F -0.0014(2) 0.32813(16) 0.48104(12) 0.0519(7) Uani 1 1 d . . . . .
F4 F -0.0144(2) 0.40282(14) 0.56515(13) 0.0567(8) Uani 1 1 d . . . . .
C31 C -0.066(3) 0.076(3) 0.6400(19) 0.0345(11) Uani 0.144(19) 1 d . U P A 1
F1 F -0.034(6) 0.001(4) 0.686(5) 0.034(5) Uani 0.144(19) 1 d . . P A 1
F2 F -0.188(3) 0.090(3) 0.6708(18) 0.057(7) Uani 0.144(19) 1 d . U P A 1
F3 F -0.156(3) 0.032(2) 0.5844(16) 0.056(6) Uani 0.144(19) 1 d . U P A 1
F1A F -0.0479(11) 0.0026(8) 0.6854(9) 0.043(2) Uani 0.856(19) 1 d . U P A 2
F2A F -0.1040(8) 0.0064(4) 0.5780(2) 0.0631(16) Uani 0.856(19) 1 d . U P A 2
C31A C -0.0942(6) 0.0529(4) 0.6353(3) 0.0345(11) Uani 0.856(19) 1 d . U P A 2
F3A F -0.1989(4) 0.0724(4) 0.6390(6) 0.073(2) Uani 0.856(19) 1 d . 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'
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'
Br Br -0.2901 2.4595 '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
N1 C1 C2 107.7(3) . . ?
N1 C1 C4 123.8(3) . . ?
C2 C1 C4 128.6(3) . . ?
C1 C2 C3 106.6(3) . . ?
N2 C3 C2 109.7(3) . . ?
N2 C3 C5 123.4(3) . . ?
C2 C3 C5 126.8(3) . . ?
C3 C5 C7 110.4(3) . . ?
C3 C5 C8 110.2(3) . . ?
C7 C5 C8 110.3(3) . . ?
C3 C5 C6 109.1(3) . . ?
C7 C5 C6 109.0(3) . . ?
C8 C5 C6 107.8(3) . . ?
N3 C9 C10 107.6(3) . . ?
N3 C9 C12 123.2(3) . . ?
C10 C9 C12 129.1(3) . . ?
C9 C10 C11 106.5(3) . . ?
N4 C11 C10 109.6(3) . . ?
N4 C11 C13 122.4(3) . . ?
C10 C11 C13 128.1(3) . . ?
C11 C13 C16 110.8(3) . . ?
C11 C13 C14 109.7(3) . . ?
C16 C13 C14 109.0(3) . . ?
C11 C13 C15 108.9(3) . . ?
C16 C13 C15 109.6(3) . . ?
C14 C13 C15 108.8(3) . . ?
N5 C17 C18 108.8(3) . . ?
N5 C17 C20 122.3(3) . . ?
C18 C17 C20 128.9(3) . . ?
C17 C18 C19 106.4(3) . . ?
N6 C19 C18 109.5(3) . . ?
N6 C19 C21 122.4(3) . . ?
C18 C19 C21 128.0(3) . . ?
C19 C21 C24 111.4(3) . . ?
C19 C21 C22 108.9(3) . . ?
C24 C21 C22 109.8(3) . . ?
C19 C21 C23 108.1(3) . . ?
C24 C21 C23 108.2(3) . . ?
C22 C21 C23 110.5(3) . . ?
N7 C25 C30 122.1(3) . . ?
N7 C25 C26 121.8(3) . . ?
C30 C25 C26 116.0(3) . . ?
C27 C26 C25 121.4(3) . . ?
C31 C27 C26 116(2) . . ?
C31 C27 C28 122.4(19) . . ?
C26 C27 C28 121.9(3) . . ?
C26 C27 C31A 120.5(3) . . ?
C28 C27 C31A 117.6(3) . . ?
C29 C28 C27 117.2(3) . . ?
C30 C29 C28 121.9(3) . . ?
C30 C29 C32 118.3(3) . . ?
C28 C29 C32 119.7(3) . . ?
C29 C30 C25 121.4(3) . . ?
F4 C32 F6 106.9(3) . . ?
F4 C32 F5 105.1(3) . . ?
F6 C32 F5 104.7(3) . . ?
F4 C32 C29 113.3(3) . . ?
F6 C32 C29 113.6(3) . . ?
F5 C32 C29 112.4(3) . . ?
C1 N1 N2 110.2(3) . . ?
C1 N1 B1 126.6(3) . . ?
N2 N1 B1 123.0(3) . . ?
C3 N2 N1 105.8(3) . . ?
C3 N2 Yb1 141.5(2) . . ?
N1 N2 Yb1 111.65(19) . . ?
C9 N3 N4 109.8(3) . . ?
C9 N3 B1 128.2(3) . . ?
N4 N3 B1 121.2(3) . . ?
C9 N3 Yb1 149.9(2) . . ?
N4 N3 Yb1 42.87(14) . . ?
B1 N3 Yb1 81.52(18) . . ?
C11 N4 N3 106.5(3) . . ?
C11 N4 Yb1 137.6(2) . . ?
N3 N4 Yb1 113.17(18) . . ?
C17 N5 N6 108.5(3) . . ?
C17 N5 B1 128.4(3) . . ?
N6 N5 B1 122.6(3) . . ?
C17 N5 Yb1 149.0(2) . . ?
N6 N5 Yb1 42.92(14) . . ?
B1 N5 Yb1 82.15(17) . . ?
C19 N6 N5 106.9(3) . . ?
C19 N6 Yb1 138.1(2) . . ?
N5 N6 Yb1 112.88(19) . . ?
C25 N7 Yb1 136.6(2) . . ?
N1 B1 N5 109.9(3) . . ?
N1 B1 N3 108.6(3) . . ?
N5 B1 N3 112.1(3) . . ?
N7 Yb1 N6 90.50(10) . . ?
N7 Yb1 N4 87.72(10) . . ?
N6 Yb1 N4 95.40(9) . . ?
N7 Yb1 N2 159.82(9) . . ?
N6 Yb1 N2 74.64(9) . . ?
N4 Yb1 N2 80.34(9) . . ?
N7 Yb1 Br1 91.40(6) . . ?
N6 Yb1 Br1 133.27(7) . . ?
N4 Yb1 Br1 131.33(7) . . ?
N2 Yb1 Br1 108.70(6) . . ?
N7 Yb1 N5 95.99(9) . . ?
N6 Yb1 N5 24.20(8) . . ?
N4 Yb1 N5 72.14(8) . . ?
N2 Yb1 N5 64.93(8) . . ?
Br1 Yb1 N5 155.79(5) . . ?
N7 Yb1 N3 93.78(8) . . ?
N6 Yb1 N3 72.19(8) . . ?
N4 Yb1 N3 23.96(8) . . ?
N2 Yb1 N3 68.96(8) . . ?
Br1 Yb1 N3 154.00(5) . . ?
N5 Yb1 N3 48.43(7) . . ?
C27 C31 F3 124(3) . . ?
C27 C31 F1 132(4) . . ?
F3 C31 F1 96(4) . . ?
C27 C31 F2 119(3) . . ?
F3 C31 F2 81(3) . . ?
F1 C31 F2 89(4) . . ?
F3A C31A F1A 109.1(9) . . ?
F3A C31A F2A 107.5(5) . . ?
F1A C31A F2A 104.5(9) . . ?
F3A C31A C27 112.8(5) . . ?
F1A C31A C27 113.2(8) . . ?
F2A C31A C27 109.2(6) . . ?
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 N1 1.349(4) . ?
C1 C2 1.374(5) . ?
C1 C4 1.496(5) . ?
C2 C3 1.391(5) . ?
C3 N2 1.353(4) . ?
C3 C5 1.508(5) . ?
C5 C7 1.526(5) . ?
C5 C8 1.533(5) . ?
C5 C6 1.538(5) . ?
C9 N3 1.347(4) . ?
C9 C10 1.386(5) . ?
C9 C12 1.493(5) . ?
C10 C11 1.392(5) . ?
C11 N4 1.346(4) . ?
C11 C13 1.509(5) . ?
C13 C16 1.525(5) . ?
C13 C14 1.536(5) . ?
C13 C15 1.541(5) . ?
C17 N5 1.357(4) . ?
C17 C18 1.368(5) . ?
C17 C20 1.500(5) . ?
C18 C19 1.393(5) . ?
C19 N6 1.348(4) . ?
C19 C21 1.513(5) . ?
C21 C24 1.525(5) . ?
C21 C22 1.536(5) . ?
C21 C23 1.542(5) . ?
C25 N7 1.337(5) . ?
C25 C30 1.407(5) . ?
C25 C26 1.411(5) . ?
C26 C27 1.378(5) . ?
C27 C31 1.06(4) . ?
C27 C28 1.385(5) . ?
C27 C31A 1.527(8) . ?
C28 C29 1.384(5) . ?
C29 C30 1.380(5) . ?
C29 C32 1.489(5) . ?
C32 F4 1.329(4) . ?
C32 F6 1.339(4) . ?
C32 F5 1.347(5) . ?
N1 N2 1.382(4) . ?
N1 B1 1.534(5) . ?
N2 Yb1 2.419(3) . ?
N3 N4 1.386(4) . ?
N3 B1 1.550(5) . ?
N3 Yb1 3.137(3) . ?
N4 Yb1 2.321(3) . ?
N5 N6 1.389(4) . ?
N5 B1 1.544(5) . ?
N5 Yb1 3.121(3) . ?
N6 Yb1 2.307(3) . ?
N7 Yb1 2.253(3) . ?
Br1 Yb1 2.6760(4) . ?
C31 F3 1.51(4) . ?
C31 F1 1.52(8) . ?
C31 F2 1.70(5) . ?
F1A C31A 1.311(13) . ?
F2A C31A 1.364(7) . ?
C31A F3A 1.285(9) . ?
