#------------------------------------------------------------------------------
#$Date: 2023-04-19 02:35:06 +0300 (Wed, 19 Apr 2023) $
#$Revision: 282705 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/27/7712792.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_7712792
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 Cl F6 N7 Yb'
_chemical_formula_weight         860.04
_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                 104.3460(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.6245(3)
_cell_length_b                   16.0723(4)
_cell_length_c                   20.2693(5)
_cell_measurement_reflns_used    498
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.69
_cell_measurement_theta_min      2.745
_cell_volume                     3668.87(16)
_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 0.999
_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  0.0238
_diffrn_reflns_av_unetI/netI     0.0150
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            79290
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.539
_diffrn_reflns_theta_min         1.637
_diffrn_source                   'ImuS-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.685
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'sadabs V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            'dark orange'
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_description       block
_exptl_crystal_F_000             1724
_exptl_crystal_size_max          0.154
_exptl_crystal_size_mid          0.128
_exptl_crystal_size_min          0.125
_exptl_transmission_factor_max   0.5809
_exptl_transmission_factor_min   0.4726
_refine_diff_density_max         1.890
_refine_diff_density_min         -0.786
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         11225
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0236
_refine_ls_R_factor_gt           0.0201
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0223P)²+3.2739P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0473
_refine_ls_wR_factor_ref         0.0490
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10175
_reflns_number_total             11225
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt00861d2.cif
_cod_data_source_block           10a_mo_MK226_0m
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7712792
_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   0.683
_shelx_estimated_absorpt_t_max   0.730
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 0.63066(15) 0.74667(11) 0.46494(8) 0.0194(3) Uani 1 1 d . . . . .
C2 C 0.69847(17) 0.70219(11) 0.52035(9) 0.0236(3) Uani 1 1 d . . . . .
H2 H 0.726557 0.721601 0.565764 0.028 Uiso 1 1 calc R U . . .
C3 C 0.71645(16) 0.62432(11) 0.49579(8) 0.0210(3) Uani 1 1 d . . . . .
C4 C 0.57859(17) 0.83294(11) 0.46531(9) 0.0223(3) Uani 1 1 d . . . . .
C5 C 0.6792(2) 0.89417(12) 0.49478(11) 0.0340(4) Uani 1 1 d . . . . .
H5A H 0.736349 0.894061 0.466457 0.051 Uiso 1 1 calc R U . . .
H5B H 0.719238 0.877408 0.541285 0.051 Uiso 1 1 calc R U . . .
H5C H 0.646294 0.950221 0.495457 0.051 Uiso 1 1 calc R U . . .
C6 C 0.4899(2) 0.83078(13) 0.51019(11) 0.0320(4) Uani 1 1 d . . . . .
H6A H 0.455875 0.886327 0.511680 0.048 Uiso 1 1 calc R U . . .
H6B H 0.530959 0.813504 0.556392 0.048 Uiso 1 1 calc R U . . .
H6C H 0.426301 0.791140 0.491144 0.048 Uiso 1 1 calc R U . . .
C7 C 0.51326(19) 0.86033(12) 0.39382(10) 0.0289(4) Uani 1 1 d . . . . .
H7A H 0.569286 0.862931 0.364850 0.043 Uiso 1 1 calc R U . . .
H7B H 0.478208 0.915411 0.395967 0.043 Uiso 1 1 calc R U . . .
H7C H 0.450288 0.820247 0.374710 0.043 Uiso 1 1 calc R U . . .
C8 C 0.78208(19) 0.55194(12) 0.53360(9) 0.0289(4) Uani 1 1 d . . . . .
H8A H 0.725612 0.507833 0.536974 0.043 Uiso 1 1 calc R U . . .
H8B H 0.824593 0.569666 0.579417 0.043 Uiso 1 1 calc R U . . .
H8C H 0.839068 0.530867 0.509207 0.043 Uiso 1 1 calc R U . . .
C9 C 0.32802(15) 0.57078(11) 0.29720(9) 0.0195(3) Uani 1 1 d . . . . .
C10 C 0.32777(16) 0.48721(11) 0.31554(10) 0.0257(4) Uani 1 1 d . . . . .
H10 H 0.260915 0.451297 0.308506 0.031 Uiso 1 1 calc R U . . .
C11 C 0.44414(16) 0.46720(11) 0.34596(10) 0.0238(3) Uani 1 1 d . . . . .
C12 C 0.22147(16) 0.62358(12) 0.26481(10) 0.0259(4) Uani 1 1 d . . . . .
C13 C 0.22573(18) 0.70661(13) 0.30291(11) 0.0295(4) Uani 1 1 d . . . . .
H13A H 0.294048 0.739177 0.297459 0.044 Uiso 1 1 calc R U . . .
H13B H 0.233376 0.695776 0.351391 0.044 Uiso 1 1 calc R U . . .
H13C H 0.152498 0.737825 0.284197 0.044 Uiso 1 1 calc R U . . .
C14 C 0.2164(2) 0.63926(14) 0.18998(11) 0.0369(5) Uani 1 1 d . . . . .
H14A H 0.207356 0.586168 0.165462 0.055 Uiso 1 1 calc R U . . .
H14B H 0.290025 0.666366 0.186149 0.055 Uiso 1 1 calc R U . . .
H14C H 0.148702 0.675344 0.170223 0.055 Uiso 1 1 calc R U . . .
C15 C 0.10864(19) 0.57754(16) 0.27012(16) 0.0501(7) Uani 1 1 d . . . . .
H15A H 0.039154 0.612495 0.251370 0.075 Uiso 1 1 calc R U . . .
H15B H 0.112822 0.565285 0.318025 0.075 Uiso 1 1 calc R U . . .
H15C H 0.101796 0.525397 0.244377 0.075 Uiso 1 1 calc R U . . .
C16 C 0.4947(2) 0.38528(12) 0.37403(14) 0.0403(5) Uani 1 1 d . . . . .
H16A H 0.431966 0.343017 0.364689 0.060 Uiso 1 1 calc R U . . .
H16B H 0.527240 0.390169 0.423323 0.060 Uiso 1 1 calc R U . . .
H16C H 0.557976 0.368976 0.352460 0.060 Uiso 1 1 calc R U . . .
C17 C 0.73326(14) 0.59256(10) 0.22239(8) 0.0165(3) Uani 1 1 d . . . . .
C18 C 0.81542(14) 0.52926(10) 0.24753(8) 0.0176(3) Uani 1 1 d . . . . .
H18 H 0.871334 0.505954 0.225644 0.021 Uiso 1 1 calc R U . . .
C19 C 0.79883(13) 0.50750(9) 0.31060(8) 0.0156(3) Uani 1 1 d . . . . .
C20 C 0.71174(16) 0.63693(11) 0.15473(9) 0.0215(3) Uani 1 1 d . . . . .
C21 C 0.81070(19) 0.70088(13) 0.15635(11) 0.0303(4) Uani 1 1 d . . . . .
H21A H 0.887008 0.672026 0.163098 0.045 Uiso 1 1 calc R U . . .
H21B H 0.814218 0.740053 0.193843 0.045 Uiso 1 1 calc R U . . .
H21C H 0.793982 0.731329 0.113125 0.045 Uiso 1 1 calc R U . . .
C22 C 0.7121(2) 0.57256(14) 0.09893(10) 0.0358(5) Uani 1 1 d . . . . .
H22A H 0.697864 0.600628 0.054721 0.054 Uiso 1 1 calc R U . . .
H22B H 0.649275 0.531507 0.097824 0.054 Uiso 1 1 calc R U . . .
H22C H 0.789214 0.544426 0.108586 0.054 Uiso 1 1 calc R U . . .
C23 C 0.59202(18) 0.68196(13) 0.13891(10) 0.0287(4) Uani 1 1 d . . . . .
H23A H 0.571965 0.700650 0.091411 0.043 Uiso 1 1 calc R U . . .
H23B H 0.596994 0.730192 0.169073 0.043 Uiso 1 1 calc R U . . .
H23C H 0.530435 0.643878 0.146129 0.043 Uiso 1 1 calc R U . . .
C24 C 0.86036(15) 0.44193(10) 0.35874(9) 0.0208(3) Uani 1 1 d . . . . .
H24A H 0.805192 0.396081 0.359650 0.031 Uiso 1 1 calc R U . . .
H24B H 0.887469 0.465667 0.404498 0.031 Uiso 1 1 calc R U . . .
H24C H 0.928815 0.420980 0.343662 0.031 Uiso 1 1 calc R U . . .
C25 C 0.82821(14) 0.80251(10) 0.33402(8) 0.0166(3) Uani 1 1 d . . . . .
C26 C 0.87936(15) 0.73653(10) 0.37731(9) 0.0189(3) Uani 1 1 d . . . . .
H26 H 0.832987 0.688773 0.380674 0.023 Uiso 1 1 calc R U . . .
C27 C 0.99640(15) 0.74037(10) 0.41504(9) 0.0190(3) Uani 1 1 d . . . . .
C28 C 1.06871(15) 0.80805(11) 0.41212(9) 0.0210(3) Uani 1 1 d . . . . .
H28 H 1.148329 0.810282 0.438811 0.025 Uiso 1 1 calc R U . . .
C29 C 1.01983(15) 0.87258(10) 0.36848(9) 0.0198(3) Uani 1 1 d . . . . .
C30 C 0.90333(15) 0.87062(10) 0.32999(9) 0.0194(3) Uani 1 1 d . . . . .
H30 H 0.873389 0.915722 0.300426 0.023 Uiso 1 1 calc R U . . .
C31 C 1.04395(17) 0.66913(11) 0.46135(10) 0.0265(4) Uani 1 1 d . . . . .
C32 C 1.09566(17) 0.94704(13) 0.36601(11) 0.0321(4) Uani 1 1 d . . . . .
N1 N 0.66282(12) 0.62247(8) 0.42836(7) 0.0172(3) Uani 1 1 d . . . . .
N2 N 0.61045(13) 0.69901(8) 0.40891(7) 0.0170(3) Uani 1 1 d . . . . .
N3 N 0.51078(12) 0.53621(8) 0.34592(7) 0.0171(3) Uani 1 1 d . . . . .
N4 N 0.43982(12) 0.60103(8) 0.31437(7) 0.0162(2) Uani 1 1 d . . . . .
N5 N 0.71083(12) 0.55582(8) 0.32248(7) 0.0151(2) Uani 1 1 d . . . . .
N6 N 0.66986(12) 0.60871(8) 0.26814(7) 0.0152(2) Uani 1 1 d . . . . .
N7 N 0.71147(12) 0.79983(9) 0.29812(8) 0.0187(3) Uani 1 1 d . . . . .
H7 H 0.694(2) 0.8428(15) 0.2755(12) 0.028 Uiso 1 1 d . U . . .
B1 B 0.64375(16) 0.54667(11) 0.37952(9) 0.0162(3) Uani 1 1 d . . . . .
H1 H 0.676(2) 0.4918(14) 0.4079(11) 0.024 Uiso 1 1 d . U . . .
F1 F 1.00048(14) 0.66861(9) 0.51710(7) 0.0477(4) Uani 1 1 d . . . . .
F2 F 1.01508(14) 0.59528(8) 0.43247(8) 0.0517(4) Uani 1 1 d . . . . .
F3 F 1.16140(11) 0.67086(9) 0.48518(8) 0.0477(4) Uani 1 1 d . . . . .
Cl1 Cl 0.41984(4) 0.82026(3) 0.21554(2) 0.02368(8) Uani 1 1 d . . . . .
Yb1 Yb 0.55556(2) 0.71851(2) 0.29211(2) 0.01405(2) Uani 1 1 d . . . . .
F4 F 1.0977(5) 0.9978(2) 0.42532(18) 0.0359(9) Uani 0.581(13) 1 d . U P A 1
F5 F 1.2058(3) 0.9319(2) 0.3710(4) 0.0410(10) Uani 0.581(13) 1 d . U P A 1
F6 F 1.0516(7) 0.9960(5) 0.3112(3) 0.0277(11) Uani 0.581(13) 1 d . U P A 1
F4A F 1.1363(7) 0.9834(4) 0.4201(3) 0.0409(13) Uani 0.419(13) 1 d . U P A 2
F5A F 1.1985(4) 0.9188(3) 0.3429(4) 0.0351(12) Uani 0.419(13) 1 d . U P A 2
F6A F 1.0461(10) 1.0044(6) 0.3216(5) 0.0249(14) Uani 0.419(13) 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'
Cl Cl 0.1484 0.1585 '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 109.48(15) . . ?
N2 C1 C4 122.75(15) . . ?
C2 C1 C4 127.66(15) . . ?
C3 C2 C1 106.22(15) . . ?
C3 C2 H2 126.9 . . ?
C1 C2 H2 126.9 . . ?
N1 C3 C2 108.08(15) . . ?
N1 C3 C8 123.32(16) . . ?
C2 C3 C8 128.60(16) . . ?
C1 C4 C7 111.43(14) . . ?
C1 C4 C5 108.84(16) . . ?
C7 C4 C5 109.72(16) . . ?
C1 C4 C6 108.08(15) . . ?
C7 C4 C6 108.67(16) . . ?
C5 C4 C6 110.08(16) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C7 Yb1 106.71(10) . . ?
C4 C7 H7A 109.5 . . ?
Yb1 C7 H7A 54.0 . . ?
C4 C7 H7B 109.5 . . ?
Yb1 C7 H7B 143.7 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
Yb1 C7 H7C 59.7 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N4 C9 C10 110.10(15) . . ?
N4 C9 C12 122.90(15) . . ?
C10 C9 C12 126.98(16) . . ?
C11 C10 C9 106.11(15) . . ?
C11 C10 H10 126.9 . . ?
C9 C10 H10 126.9 . . ?
N3 C11 C10 107.89(15) . . ?
N3 C11 C16 123.42(17) . . ?
C10 C11 C16 128.68(17) . . ?
C9 C12 C14 110.52(16) . . ?
C9 C12 C15 108.79(16) . . ?
C14 C12 C15 109.10(19) . . ?
C9 C12 C13 110.40(15) . . ?
C14 C12 C13 110.18(16) . . ?
C15 C12 C13 107.79(19) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N6 C17 C18 109.25(14) . . ?
N6 C17 C20 122.62(14) . . ?
C18 C17 C20 128.11(15) . . ?
C19 C18 C17 106.31(14) . . ?
C19 C18 H18 126.8 . . ?
C17 C18 H18 126.8 . . ?
N5 C19 C18 107.69(14) . . ?
N5 C19 C24 123.37(15) . . ?
C18 C19 C24 128.91(15) . . ?
C17 C20 C23 110.54(14) . . ?
C17 C20 C22 108.72(15) . . ?
C23 C20 C22 109.43(17) . . ?
C17 C20 C21 109.98(15) . . ?
C23 C20 C21 108.98(15) . . ?
C22 C20 C21 109.17(16) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N7 C25 C26 121.01(15) . . ?
N7 C25 C30 122.47(15) . . ?
C26 C25 C30 116.52(15) . . ?
C27 C26 C25 120.94(15) . . ?
C27 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C28 C27 C26 122.28(15) . . ?
C28 C27 C31 119.60(15) . . ?
C26 C27 C31 118.10(15) . . ?
C27 C28 C29 117.17(15) . . ?
C27 C28 H28 121.4 . . ?
C29 C28 H28 121.4 . . ?
C30 C29 C28 121.98(15) . . ?
C30 C29 C32 120.12(15) . . ?
C28 C29 C32 117.86(15) . . ?
C29 C30 C25 121.07(15) . . ?
C29 C30 H30 119.5 . . ?
C25 C30 H30 119.5 . . ?
F2 C31 F3 107.63(17) . . ?
F2 C31 F1 104.92(17) . . ?
F3 C31 F1 105.06(16) . . ?
F2 C31 C27 113.16(15) . . ?
F3 C31 C27 113.44(16) . . ?
F1 C31 C27 111.94(16) . . ?
F4A C32 F6A 106.5(5) . . ?
F5 C32 F6 110.0(4) . . ?
F5 C32 F4 103.4(3) . . ?
F6 C32 F4 106.2(4) . . ?
F4A C32 F5A 105.6(3) . . ?
F6A C32 F5A 104.6(5) . . ?
F4A C32 C29 116.8(3) . . ?
F5 C32 C29 115.5(2) . . ?
F6A C32 C29 114.9(5) . . ?
F6 C32 C29 112.7(4) . . ?
F4 C32 C29 108.2(2) . . ?
F5A C32 C29 107.4(3) . . ?
C3 N1 N2 109.12(13) . . ?
C3 N1 B1 128.21(14) . . ?
N2 N1 B1 122.18(13) . . ?
C3 N1 Yb1 149.30(11) . . ?
N2 N1 Yb1 42.49(7) . . ?
B1 N1 Yb1 82.06(8) . . ?
C1 N2 N1 107.08(13) . . ?
C1 N2 Yb1 137.25(11) . . ?
N1 N2 Yb1 113.66(10) . . ?
C11 N3 N4 109.98(14) . . ?
C11 N3 B1 127.07(14) . . ?
N4 N3 B1 122.81(13) . . ?
C9 N4 N3 105.89(13) . . ?
C9 N4 Yb1 140.85(11) . . ?
N3 N4 Yb1 112.19(9) . . ?
C19 N5 N6 109.78(13) . . ?
C19 N5 B1 128.27(13) . . ?
N6 N5 B1 121.00(12) . . ?
C17 N6 N5 106.97(12) . . ?
C17 N6 Yb1 136.69(10) . . ?
N5 N6 Yb1 113.70(9) . . ?
C25 N7 Yb1 137.42(11) . . ?
C25 N7 H7 109.8(16) . . ?
Yb1 N7 H7 112.5(16) . . ?
N3 B1 N1 109.76(13) . . ?
N3 B1 N5 108.41(13) . . ?
N1 B1 N5 112.46(13) . . ?
N3 B1 H1 109.1(12) . . ?
N1 B1 H1 109.2(12) . . ?
N5 B1 H1 107.8(12) . . ?
N7 Yb1 N2 90.53(5) . . ?
N7 Yb1 N6 87.55(5) . . ?
N2 Yb1 N6 94.80(5) . . ?
N7 Yb1 N4 159.09(5) . . ?
N2 Yb1 N4 74.30(5) . . ?
N6 Yb1 N4 79.66(5) . . ?
N7 Yb1 Cl1 91.71(4) . . ?
N2 Yb1 Cl1 133.55(4) . . ?
N6 Yb1 Cl1 131.65(3) . . ?
N4 Yb1 Cl1 109.16(3) . . ?
N7 Yb1 N1 95.78(5) . . ?
N2 Yb1 N1 23.84(4) . . ?
N6 Yb1 N1 71.85(4) . . ?
N4 Yb1 N1 64.61(4) . . ?
Cl1 Yb1 N1 155.75(3) . . ?
N7 Yb1 C7 78.34(6) . . ?
N2 Yb1 C7 58.93(5) . . ?
N6 Yb1 C7 149.55(5) . . ?
N4 Yb1 C7 104.74(5) . . ?
Cl1 Yb1 C7 76.20(3) . . ?
N1 Yb1 C7 82.77(4) . . ?
N7 Yb1 H7 16.8(5) . . ?
N2 Yb1 H7 102.1(5) . . ?
N6 Yb1 H7 98.5(5) . . ?
N4 Yb1 H7 175.8(5) . . ?
Cl1 Yb1 H7 74.9(5) . . ?
N1 Yb1 H7 111.2(5) . . ?
C7 Yb1 H7 74.9(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
C1 N2 1.341(2) . ?
C1 C2 1.398(2) . ?
C1 C4 1.514(2) . ?
C2 C3 1.382(2) . ?
C2 H2 0.9500 . ?
C3 N1 1.355(2) . ?
C3 C8 1.494(2) . ?
C4 C7 1.525(3) . ?
C4 C5 1.532(3) . ?
C4 C6 1.535(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 Yb1 3.1921(19) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 N4 1.350(2) . ?
C9 C10 1.394(2) . ?
C9 C12 1.511(2) . ?
C10 C11 1.378(3) . ?
C10 H10 0.9500 . ?
C11 N3 1.353(2) . ?
C11 C16 1.496(3) . ?
C12 C14 1.524(3) . ?
C12 C15 1.533(3) . ?
C12 C13 1.536(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 N6 1.345(2) . ?
C17 C18 1.402(2) . ?
C17 C20 1.511(2) . ?
C18 C19 1.384(2) . ?
C18 H18 0.9500 . ?
C19 N5 1.353(2) . ?
C19 C24 1.493(2) . ?
C20 C23 1.531(3) . ?
C20 C22 1.533(3) . ?
C20 C21 1.537(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 N7 1.372(2) . ?
C25 C26 1.410(2) . ?
C25 C30 1.415(2) . ?
C26 C27 1.387(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.385(2) . ?
C27 C31 1.497(2) . ?
C28 C29 1.390(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.386(2) . ?
C29 C32 1.494(2) . ?
C30 H30 0.9500 . ?
C31 F2 1.329(2) . ?
C31 F3 1.331(2) . ?
C31 F1 1.347(3) . ?
C32 F4A 1.228(6) . ?
C32 F5 1.282(4) . ?
C32 F6A 1.317(10) . ?
C32 F6 1.354(7) . ?
C32 F4 1.449(5) . ?
C32 F5A 1.460(6) . ?
N1 N2 1.3857(18) . ?
N1 B1 1.551(2) . ?
N1 Yb1 3.1397(13) . ?
N2 Yb1 2.3155(14) . ?
N3 N4 1.3832(18) . ?
N3 B1 1.536(2) . ?
N4 Yb1 2.4249(13) . ?
N5 N6 1.3793(18) . ?
N5 B1 1.553(2) . ?
N6 Yb1 2.3315(13) . ?
N7 Yb1 2.2131(14) . ?
N7 H7 0.83(2) . ?
B1 H1 1.07(2) . ?
Cl1 Yb1 2.5217(4) . ?
Yb1 H7 2.64(2) . ?
