#------------------------------------------------------------------------------
#$Date: 2023-04-19 02:35:06 +0300 (Wed, 19 Apr 2023) $
#$Revision: 282705 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/27/7712798.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_7712798
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            'C95 H156 B2 Ga2 I N13 O2 Yb2'
_chemical_formula_weight         2146.36
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 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                 103.34(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.520(15)
_cell_length_b                   30.61(3)
_cell_length_c                   19.717(18)
_cell_measurement_reflns_used    206
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.73
_cell_measurement_theta_min      1.347
_cell_volume                     10289(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 0.884
_diffrn_measured_fraction_theta_max 0.717
_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  0.2773
_diffrn_reflns_av_unetI/netI     0.1786
_diffrn_reflns_Laue_measured_fraction_full 0.884
_diffrn_reflns_Laue_measured_fraction_max 0.717
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            124709
_diffrn_reflns_point_group_measured_fraction_full 0.884
_diffrn_reflns_point_group_measured_fraction_max 0.717
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.679
_diffrn_reflns_theta_min         1.194
_diffrn_source                   'ImuS-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.669
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_description       needle
_exptl_crystal_F_000             4392
_exptl_crystal_size_max          0.248
_exptl_crystal_size_mid          0.058
_exptl_crystal_size_min          0.037
_exptl_transmission_factor_max   0.7451
_exptl_transmission_factor_min   0.4700
_refine_diff_density_max         2.607
_refine_diff_density_min         -1.674
_refine_diff_density_rms         0.185
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1094
_refine_ls_number_reflns         17261
_refine_ls_number_restraints     2263
_refine_ls_restrained_S_all      0.979
_refine_ls_R_factor_all          0.1963
_refine_ls_R_factor_gt           0.0806
_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)+(0.0947P)²+40.7305P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1817
_refine_ls_wR_factor_ref         0.2386
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7628
_reflns_number_total             17261
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt00861d2.cif
_cod_data_source_block           8_mo_NF17_0m_a_sq
_cod_original_cell_volume        10291(16)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7712798
_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   0.557
_shelx_estimated_absorpt_t_max   0.908
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.4674(8) 0.2083(6) 0.6331(9) 0.046(2) Uani 1 1 d . U . . .
C2 C 0.4004(8) 0.1972(6) 0.6411(9) 0.047(3) Uani 1 1 d . U . . .
H2 H 0.379058 0.168766 0.641856 0.057 Uiso 1 1 calc R U . . .
C3 C 0.3674(8) 0.2355(6) 0.6483(9) 0.047(3) Uani 1 1 d . U . . .
C4 C 0.5223(8) 0.1765(6) 0.6210(10) 0.051(3) Uani 1 1 d . U . . .
C5 C 0.5014(9) 0.1542(6) 0.5414(9) 0.057(4) Uani 1 1 d . U . . .
H5A H 0.480182 0.176636 0.506771 0.085 Uiso 1 1 calc R U . . .
H5B H 0.462543 0.130916 0.539425 0.085 Uiso 1 1 calc R U . . .
H5C H 0.549320 0.141925 0.531405 0.085 Uiso 1 1 calc R U . . .
C6 C 0.5908(8) 0.2019(5) 0.6252(10) 0.054(4) Uani 1 1 d . U . . .
H6A H 0.634459 0.182781 0.621338 0.080 Uiso 1 1 calc R U . . .
H6B H 0.603829 0.217227 0.670066 0.080 Uiso 1 1 calc R U . . .
H6C H 0.581551 0.223275 0.587216 0.080 Uiso 1 1 calc R U . . .
C7 C 0.5335(9) 0.1428(6) 0.6857(9) 0.054(4) Uani 1 1 d . U . . .
H7A H 0.483415 0.128349 0.685099 0.082 Uiso 1 1 calc R U . . .
H7B H 0.550927 0.158846 0.729564 0.082 Uiso 1 1 calc R U . . .
H7C H 0.572836 0.120836 0.681657 0.082 Uiso 1 1 calc R U . . .
C8 C 0.2934(8) 0.2424(6) 0.6560(10) 0.059(5) Uani 1 1 d . U . . .
H8A H 0.295361 0.258193 0.699567 0.089 Uiso 1 1 calc R U . . .
H8B H 0.267140 0.214210 0.657335 0.089 Uiso 1 1 calc R U . . .
H8C H 0.264163 0.259639 0.616655 0.089 Uiso 1 1 calc R U . . .
C9 C 0.5633(8) 0.3510(5) 0.7872(9) 0.043(2) Uani 1 1 d . U . . .
C10 C 0.5161(8) 0.3667(6) 0.8300(9) 0.049(3) Uani 1 1 d . U . . .
H10 H 0.527088 0.379889 0.874790 0.059 Uiso 1 1 calc R U . . .
C11 C 0.4510(8) 0.3563(6) 0.7854(9) 0.050(3) Uani 1 1 d . U . . .
C12 C 0.6433(8) 0.3513(5) 0.8112(10) 0.047(3) Uani 1 1 d . U . . .
C13 C 0.6713(7) 0.3067(5) 0.8088(9) 0.046(4) Uani 1 1 d . U . . .
H13A H 0.655061 0.295606 0.761005 0.069 Uiso 1 1 calc R U . . .
H13B H 0.648983 0.288292 0.839953 0.069 Uiso 1 1 calc R U . . .
H13C H 0.728639 0.306295 0.823679 0.069 Uiso 1 1 calc R U . . .
C14 C 0.6700(8) 0.3807(5) 0.7536(9) 0.054(4) Uani 1 1 d . U . . .
H14A H 0.647091 0.369046 0.707137 0.081 Uiso 1 1 calc R U . . .
H14B H 0.727376 0.380381 0.761793 0.081 Uiso 1 1 calc R U . . .
H14C H 0.652006 0.410811 0.756768 0.081 Uiso 1 1 calc R U . . .
C15 C 0.6663(8) 0.3702(6) 0.8927(9) 0.053(4) Uani 1 1 d . U . . .
H15A H 0.723370 0.369267 0.910431 0.079 Uiso 1 1 calc R U . . .
H15B H 0.641223 0.351971 0.922260 0.079 Uiso 1 1 calc R U . . .
H15C H 0.647909 0.400344 0.893416 0.079 Uiso 1 1 calc R U . . .
C16 C 0.3821(8) 0.3690(6) 0.8003(10) 0.066(5) Uani 1 1 d . U . . .
H16A H 0.392425 0.380738 0.847827 0.099 Uiso 1 1 calc R U . . .
H16B H 0.346878 0.343827 0.796632 0.099 Uiso 1 1 calc R U . . .
H16C H 0.357492 0.391623 0.767252 0.099 Uiso 1 1 calc R U . . .
C17 C 0.4346(9) 0.3797(6) 0.4902(10) 0.055(3) Uani 1 1 d . U . . .
C18 C 0.3627(9) 0.3873(6) 0.4779(10) 0.063(3) Uani 1 1 d . U . . .
H18 H 0.331572 0.404590 0.441925 0.075 Uiso 1 1 calc R U . . .
C19 C 0.3402(8) 0.3641(6) 0.5306(10) 0.058(3) Uani 1 1 d . U . . .
C20 C 0.4827(9) 0.4000(6) 0.4465(10) 0.058(3) Uani 1 1 d . U . . .
C21 C 0.4863(9) 0.4483(6) 0.4583(11) 0.065(5) Uani 1 1 d . U . . .
H21A H 0.526232 0.460974 0.436668 0.098 Uiso 1 1 calc R U . . .
H21B H 0.499967 0.454237 0.508501 0.098 Uiso 1 1 calc R U . . .
H21C H 0.435121 0.461217 0.437533 0.098 Uiso 1 1 calc R U . . .
C22 C 0.4567(11) 0.3916(7) 0.3577(10) 0.076(5) Uani 1 1 d . U . . .
H22A H 0.403106 0.402190 0.339330 0.114 Uiso 1 1 calc R U . . .
H22B H 0.459339 0.360380 0.347796 0.114 Uiso 1 1 calc R U . . .
H22C H 0.492862 0.407620 0.335500 0.114 Uiso 1 1 calc R U . . .
C23 C 0.5558(9) 0.3798(6) 0.4724(11) 0.064(5) Uani 1 1 d . U . . .
H23A H 0.552075 0.348740 0.460160 0.096 Uiso 1 1 calc R U . . .
H23B H 0.570721 0.382969 0.523168 0.096 Uiso 1 1 calc R U . . .
H23C H 0.595505 0.393724 0.451766 0.096 Uiso 1 1 calc R U . . .
C24 C 0.2700(9) 0.3606(7) 0.5482(11) 0.074(5) Uani 1 1 d . U . . .
H24A H 0.250673 0.330586 0.540322 0.111 Uiso 1 1 calc R U . . .
H24B H 0.232335 0.380658 0.519487 0.111 Uiso 1 1 calc R U . . .
H24C H 0.276359 0.368132 0.597507 0.111 Uiso 1 1 calc R U . . .
C25 C 0.9494(8) 0.2146(6) 0.5345(9) 0.045(2) Uani 1 1 d . U . . .
C26 C 1.0158(8) 0.2057(6) 0.5216(9) 0.046(3) Uani 1 1 d . U . . .
H26 H 1.038719 0.177920 0.518199 0.056 Uiso 1 1 calc R U . . .
C27 C 1.0438(8) 0.2434(6) 0.5145(9) 0.046(2) Uani 1 1 d . U . . .
C28 C 0.8947(8) 0.1828(6) 0.5455(9) 0.048(3) Uani 1 1 d . U . . .
C29 C 0.8283(8) 0.2055(5) 0.5476(10) 0.054(4) Uani 1 1 d . U . . .
H29A H 0.837831 0.223493 0.589782 0.081 Uiso 1 1 calc R U . . .
H29B H 0.785600 0.184901 0.548132 0.081 Uiso 1 1 calc R U . . .
H29C H 0.813821 0.224260 0.506405 0.081 Uiso 1 1 calc R U . . .
C30 C 0.8825(9) 0.1483(6) 0.4803(9) 0.061(4) Uani 1 1 d . U . . .
H30A H 0.868123 0.164303 0.436174 0.091 Uiso 1 1 calc R U . . .
H30B H 0.840653 0.127632 0.483283 0.091 Uiso 1 1 calc R U . . .
H30C H 0.931437 0.132249 0.482525 0.091 Uiso 1 1 calc R U . . .
C31 C 0.9229(9) 0.1588(6) 0.6245(9) 0.059(4) Uani 1 1 d . U . . .
H31A H 0.880422 0.140100 0.632566 0.089 Uiso 1 1 calc R U . . .
H31B H 0.934699 0.181317 0.660712 0.089 Uiso 1 1 calc R U . . .
H31C H 0.969749 0.141040 0.625966 0.089 Uiso 1 1 calc R U . . .
C32 C 1.1165(8) 0.2536(6) 0.5014(9) 0.057(5) Uani 1 1 d . U . . .
H32A H 1.147730 0.269902 0.540932 0.086 Uiso 1 1 calc R U . . .
H32B H 1.109065 0.271365 0.459082 0.086 Uiso 1 1 calc R U . . .
H32C H 1.143996 0.226520 0.495001 0.086 Uiso 1 1 calc R U . . .
C33 C 0.9594(8) 0.3845(6) 0.6744(10) 0.054(3) Uani 1 1 d . U . . .
C34 C 1.0312(9) 0.3917(6) 0.6934(10) 0.062(3) Uani 1 1 d . U . . .
H34 H 1.059668 0.408184 0.731841 0.075 Uiso 1 1 calc R U . . .
C35 C 1.0579(8) 0.3687(6) 0.6422(10) 0.060(3) Uani 1 1 d . U . . .
C36 C 0.9073(8) 0.4069(6) 0.7123(10) 0.053(3) Uani 1 1 d . U . . .
C37 C 0.9131(9) 0.3903(7) 0.7946(9) 0.068(5) Uani 1 1 d . U . . .
H37A H 0.899496 0.359274 0.794625 0.102 Uiso 1 1 calc R U . . .
H37B H 0.876404 0.407328 0.814828 0.102 Uiso 1 1 calc R U . . .
H37C H 0.966607 0.394702 0.822332 0.102 Uiso 1 1 calc R U . . .
C38 C 0.8329(8) 0.3970(6) 0.6637(10) 0.062(5) Uani 1 1 d . U . . .
H38A H 0.834582 0.407336 0.617031 0.092 Uiso 1 1 calc R U . . .
H38B H 0.790131 0.411712 0.679084 0.092 Uiso 1 1 calc R U . . .
H38C H 0.824112 0.365405 0.662497 0.092 Uiso 1 1 calc R U . . .
C39 C 0.9174(10) 0.4555(6) 0.7136(11) 0.071(5) Uani 1 1 d . U . . .
H39A H 0.909422 0.466452 0.665723 0.107 Uiso 1 1 calc R U . . .
H39B H 0.970522 0.462919 0.739620 0.107 Uiso 1 1 calc R U . . .
H39C H 0.878966 0.468924 0.736158 0.107 Uiso 1 1 calc R U . . .
C40 C 1.1334(9) 0.3643(8) 0.6335(11) 0.091(6) Uani 1 1 d . U . . .
H40A H 1.146685 0.333207 0.633220 0.137 Uiso 1 1 calc R U . . .
H40B H 1.169932 0.378880 0.671961 0.137 Uiso 1 1 calc R U . . .
H40C H 1.137134 0.377601 0.589215 0.137 Uiso 1 1 calc R U . . .
C41 C 0.8445(8) 0.3516(5) 0.3723(9) 0.044(2) Uani 1 1 d . U . . .
C42 C 0.8906(8) 0.3664(5) 0.3304(9) 0.046(3) Uani 1 1 d . U . . .
H42 H 0.879537 0.376921 0.283862 0.056 Uiso 1 1 calc R U . . .
C43 C 0.9548(8) 0.3608(6) 0.3768(9) 0.047(2) Uani 1 1 d . U . . .
C44 C 0.7650(8) 0.3518(6) 0.3528(9) 0.046(3) Uani 1 1 d . U . . .
C45 C 0.7382(7) 0.3054(5) 0.3570(9) 0.050(4) Uani 1 1 d . U . . .
H45A H 0.681330 0.303705 0.338887 0.076 Uiso 1 1 calc R U . . .
H45B H 0.751507 0.295709 0.405729 0.076 Uiso 1 1 calc R U . . .
H45C H 0.764440 0.286498 0.329273 0.076 Uiso 1 1 calc R U . . .
C46 C 0.7376(9) 0.3823(6) 0.4045(9) 0.055(4) Uani 1 1 d . U . . .
H46A H 0.754455 0.412217 0.398171 0.083 Uiso 1 1 calc R U . . .
H46B H 0.760592 0.372698 0.452289 0.083 Uiso 1 1 calc R U . . .
H46C H 0.680255 0.381323 0.396029 0.083 Uiso 1 1 calc R U . . .
C47 C 0.7409(9) 0.3683(6) 0.2680(9) 0.061(4) Uani 1 1 d . U . . .
H47A H 0.755810 0.345579 0.238493 0.092 Uiso 1 1 calc R U . . .
H47B H 0.768672 0.395401 0.263028 0.092 Uiso 1 1 calc R U . . .
H47C H 0.684154 0.373263 0.253831 0.092 Uiso 1 1 calc R U . . .
C48 C 1.0251(8) 0.3705(6) 0.3600(10) 0.060(5) Uani 1 1 d . U . . .
H48A H 1.016300 0.374742 0.309471 0.090 Uiso 1 1 calc R U . . .
H48B H 1.061975 0.346362 0.374388 0.090 Uiso 1 1 calc R U . . .
H48C H 1.046932 0.397308 0.384004 0.090 Uiso 1 1 calc R U . . .
C49 C 0.4340(8) 0.2666(6) 0.4389(9) 0.056(3) Uani 1 1 d . U . . .
H49A H 0.407087 0.295097 0.438634 0.067 Uiso 1 1 calc R U . . .
H49B H 0.408190 0.245372 0.464189 0.067 Uiso 1 1 calc R U . . .
C50 C 0.4257(10) 0.2497(7) 0.3573(9) 0.067(3) Uani 1 1 d . U . . .
H50A H 0.417339 0.217702 0.354599 0.080 Uiso 1 1 calc R U . . .
H50B H 0.380039 0.263931 0.326215 0.080 Uiso 1 1 calc R U . . .
C51 C 0.4933(9) 0.2601(7) 0.3363(9) 0.061(3) Uani 1 1 d . U . . .
H51A H 0.492650 0.289944 0.316809 0.074 Uiso 1 1 calc R U . . .
H51B H 0.507343 0.238378 0.304005 0.074 Uiso 1 1 calc R U . . .
C52 C 0.5438(8) 0.2562(6) 0.4125(8) 0.050(3) Uani 1 1 d . U . . .
H52A H 0.559320 0.225198 0.420711 0.060 Uiso 1 1 calc R U . . .
H52B H 0.592518 0.273190 0.415342 0.060 Uiso 1 1 calc R U . . .
C53 C 0.9709(8) 0.2759(6) 0.7282(9) 0.053(3) Uani 1 1 d . U . . .
H53A H 0.995940 0.305084 0.734836 0.064 Uiso 1 1 calc R U . . .
H53B H 0.997973 0.258297 0.698850 0.064 Uiso 1 1 calc R U . . .
C54 C 0.9800(9) 0.2522(7) 0.8042(10) 0.066(3) Uani 1 1 d . U . . .
H54A H 0.991008 0.220691 0.799843 0.079 Uiso 1 1 calc R U . . .
H54B H 1.024762 0.265174 0.838092 0.079 Uiso 1 1 calc R U . . .
C55 C 0.9142(9) 0.2568(7) 0.8277(9) 0.060(3) Uani 1 1 d . U . . .
H55A H 0.915893 0.282605 0.858291 0.072 Uiso 1 1 calc R U . . .
H55B H 0.900947 0.230267 0.851264 0.072 Uiso 1 1 calc R U . . .
C56 C 0.8603(8) 0.2635(6) 0.7549(9) 0.052(3) Uani 1 1 d . U . . .
H56A H 0.834670 0.235229 0.739718 0.062 Uiso 1 1 calc R U . . .
H56B H 0.818484 0.284192 0.759785 0.062 Uiso 1 1 calc R U . . .
C57 C 0.2348(10) 0.4959(7) 0.9596(12) 0.073(3) Uani 1 1 d . U . . .
C58 C 0.1881(10) 0.5252(7) 0.9159(12) 0.078(3) Uani 1 1 d . U . . .
C59 C 0.2127(10) 0.5638(7) 0.8922(12) 0.077(4) Uani 1 1 d . U . . .
H59 H 0.175643 0.581137 0.860647 0.093 Uiso 1 1 calc R U . . .
C60 C 0.2814(9) 0.5770(7) 0.9106(11) 0.070(4) Uani 1 1 d . U . . .
H60 H 0.299658 0.604369 0.898150 0.084 Uiso 1 1 calc R U . . .
C61 C 0.3269(10) 0.5465(6) 0.9510(11) 0.071(4) Uani 1 1 d . U . . .
H61 H 0.380892 0.553940 0.964968 0.086 Uiso 1 1 calc R U . . .
C62 C 0.3082(10) 0.5069(7) 0.9751(12) 0.076(3) Uani 1 1 d . U . . .
C63 C 0.1065(10) 0.5108(7) 0.8848(13) 0.090(4) Uani 1 1 d . U . . .
H63 H 0.103958 0.478282 0.879917 0.108 Uiso 1 1 calc R U . . .
C64 C 0.0749(11) 0.5343(7) 0.8094(13) 0.100(6) Uani 1 1 d . U . . .
H64A H 0.098826 0.520285 0.774687 0.149 Uiso 1 1 calc R U . . .
H64B H 0.089081 0.565315 0.813041 0.149 Uiso 1 1 calc R U . . .
H64C H 0.017705 0.531432 0.795054 0.149 Uiso 1 1 calc R U . . .
C65 C 0.0736(11) 0.5266(7) 0.9531(13) 0.106(6) Uani 1 1 d . U . . .
H65A H 0.080117 0.558227 0.959066 0.159 Uiso 1 1 calc R U . . .
H65B H 0.103229 0.511709 0.994968 0.159 Uiso 1 1 calc R U . . .
H65C H 0.017873 0.519100 0.945701 0.159 Uiso 1 1 calc R U . . .
C66 C 0.3623(10) 0.4748(7) 1.0156(13) 0.088(4) Uani 1 1 d . U . . .
H66 H 0.330786 0.448460 1.021625 0.105 Uiso 1 1 calc R U . . .
C67 C 0.4094(11) 0.4634(7) 0.9605(13) 0.099(6) Uani 1 1 d . U . . .
H67A H 0.373094 0.455175 0.916716 0.148 Uiso 1 1 calc R U . . .
H67B H 0.444776 0.438914 0.977332 0.148 Uiso 1 1 calc R U . . .
H67C H 0.440175 0.488835 0.952651 0.148 Uiso 1 1 calc R U . . .
C68 C 0.4035(12) 0.4935(8) 1.0943(13) 0.113(7) Uani 1 1 d . U . . .
H68A H 0.426463 0.522309 1.090281 0.169 Uiso 1 1 calc R U . . .
H68B H 0.444756 0.473306 1.117446 0.169 Uiso 1 1 calc R U . . .
H68C H 0.363715 0.495964 1.121814 0.169 Uiso 1 1 calc R U . . .
C69 C 0.2879(11) 0.3622(7) 0.9746(12) 0.092(6) Uani 1 1 d . U . . .
H69A H 0.312298 0.345911 0.942379 0.138 Uiso 1 1 calc R U . . .
H69B H 0.261601 0.341849 1.000005 0.138 Uiso 1 1 calc R U . . .
H69C H 0.328370 0.378391 1.007732 0.138 Uiso 1 1 calc R U . . .
C70 C 0.1191(10) 0.3798(7) 0.9221(13) 0.101(6) Uani 1 1 d . U . . .
H70A H 0.119595 0.366815 0.967598 0.151 Uiso 1 1 calc R U . . .
H70B H 0.106572 0.357232 0.885938 0.151 Uiso 1 1 calc R U . . .
H70C H 0.079369 0.402909 0.912055 0.151 Uiso 1 1 calc R U . . .
C71 C 0.2244(10) 0.4262(7) 0.8197(11) 0.079(6) Uani 1 1 d . . . . .
H71A H 0.230199 0.401260 0.790178 0.119 Uiso 1 1 calc R U . . .
H71B H 0.270740 0.445044 0.825638 0.119 Uiso 1 1 calc R U . . .
H71C H 0.177504 0.442878 0.797709 0.119 Uiso 1 1 calc R U . . .
C72 C 0.2960(10) 0.4142(7) 1.1629(11) 0.080(5) Uani 1 1 d . U . . .
H72A H 0.269949 0.386494 1.168332 0.120 Uiso 1 1 calc R U . . .
H72B H 0.319436 0.426357 1.208905 0.120 Uiso 1 1 calc R U . . .
H72C H 0.337052 0.409070 1.137448 0.120 Uiso 1 1 calc R U . . .
C73 C 0.1245(9) 0.4326(7) 1.1123(13) 0.094(6) Uani 1 1 d . U . . .
H73A H 0.114017 0.436980 1.158486 0.141 Uiso 1 1 calc R U . . .
H73B H 0.124581 0.401223 1.102156 0.141 Uiso 1 1 calc R U . . .
H73C H 0.083722 0.447036 1.077059 0.141 Uiso 1 1 calc R U . . .
C74 C 0.2286(12) 0.5154(7) 1.1404(12) 0.091(5) Uani 1 1 d . U . . .
H74A H 0.284125 0.522388 1.159014 0.136 Uiso 1 1 calc R U . . .
H74B H 0.199546 0.519990 1.176691 0.136 Uiso 1 1 calc R U . . .
H74C H 0.207294 0.534506 1.100596 0.136 Uiso 1 1 calc R U . . .
B1 B 0.4005(9) 0.3173(7) 0.6535(11) 0.046(2) Uani 1 1 d . U . . .
H1 H 0.344235 0.322283 0.670292 0.056 Uiso 1 1 calc R U . . .
B2 B 1.0055(9) 0.3257(7) 0.5135(11) 0.044(2) Uani 1 1 d . U . . .
H2A H 1.061(9) 0.332(5) 0.502(8) 0.067 Uiso 1 1 d . U . . .
Ga1 Ga 0.21285(11) 0.40233(8) 0.92313(13) 0.0704(7) Uani 1 1 d . U . . .
Ga2 Ga 0.21875(11) 0.45544(8) 1.11058(13) 0.0685(7) Uani 1 1 d . U . . .
N1 N 0.4123(6) 0.2691(5) 0.6440(7) 0.044(2) Uani 1 1 d . U . . .
N2 N 0.4736(6) 0.2514(5) 0.6340(7) 0.041(2) Uani 1 1 d . U . . .
N3 N 0.4587(6) 0.3366(4) 0.7189(7) 0.046(2) Uani 1 1 d . U . . .
N4 N 0.5295(6) 0.3324(4) 0.7214(7) 0.042(2) Uani 1 1 d . U . . .
N5 N 0.3970(6) 0.3440(5) 0.5773(7) 0.049(2) Uani 1 1 d . U . . .
N6 N 0.4542(6) 0.3535(5) 0.5502(8) 0.049(2) Uani 1 1 d . U . . .
N7 N 1.0004(7) 0.2786(5) 0.5232(7) 0.047(2) Uani 1 1 d . U . . .
N8 N 0.9400(6) 0.2575(5) 0.5349(7) 0.043(2) Uani 1 1 d . U . . .
N9 N 1.0031(6) 0.3510(5) 0.5896(7) 0.050(2) Uani 1 1 d . U . . .
N10 N 0.9430(6) 0.3608(5) 0.6104(7) 0.048(2) Uani 1 1 d . U . . .
N11 N 0.9474(6) 0.3423(4) 0.4433(7) 0.041(2) Uani 1 1 d . U . . .
N12 N 0.8780(6) 0.3364(4) 0.4425(7) 0.041(2) Uani 1 1 d . U . . .
N13 N 0.2121(8) 0.4575(5) 0.9885(9) 0.075(3) Uani 1 1 d . U . . .
H13 H 0.154334 0.462962 0.973956 0.089 Uiso 1 1 calc R U . . .
Yb1 Yb 0.55103(3) 0.30422(2) 0.59815(4) 0.0364(2) Uani 1 1 d . . . . .
Yb2 Yb 0.85472(3) 0.30770(3) 0.56542(4) 0.0361(2) Uani 1 1 d . . . . .
O1 O 0.5082(5) 0.2708(4) 0.4715(6) 0.046(2) Uani 1 1 d . U . . .
O2 O 0.8963(5) 0.2802(4) 0.6965(6) 0.046(2) Uani 1 1 d . U . . .
I1 I 0.70272(5) 0.29725(4) 0.58058(7) 0.0539(4) Uani 1 1 d . . . . .
C1_1 C 0.4724(11) 0.5345(7) 0.2956(12) 0.126(5) Uani 1 1 d D U . . .
H1A_1 H 0.439945 0.508448 0.296028 0.190 Uiso 1 1 calc R U . . .
H1B_1 H 0.451406 0.551472 0.253358 0.190 Uiso 1 1 calc R U . . .
H1C_1 H 0.472068 0.552368 0.336755 0.190 Uiso 1 1 calc R U . . .
C2_1 C 0.5524(11) 0.5212(6) 0.2968(9) 0.127(4) Uani 1 1 d D U . . .
C3_1 C 0.6039(12) 0.5421(7) 0.3442(11) 0.129(4) Uani 1 1 d D U . . .
H3_1 H 0.590445 0.563280 0.374772 0.155 Uiso 1 1 calc R U . . .
C4_1 C 0.6776(12) 0.5305(8) 0.3450(12) 0.131(4) Uani 1 1 d D U . . .
H4_1 H 0.719927 0.543369 0.377837 0.157 Uiso 1 1 calc R U . . .
C5_1 C 0.6917(12) 0.5012(8) 0.3003(13) 0.130(4) Uani 1 1 d D U . . .
H5_1 H 0.745059 0.494754 0.301789 0.156 Uiso 1 1 calc R U . . .
C6_1 C 0.6381(13) 0.4800(8) 0.2538(13) 0.130(4) Uani 1 1 d D U . . .
H6_1 H 0.651272 0.459543 0.222039 0.156 Uiso 1 1 calc R U . . .
C7_1 C 0.5642(12) 0.4896(7) 0.2549(12) 0.129(4) Uani 1 1 d D U . . .
H7_1 H 0.521493 0.474163 0.226509 0.155 Uiso 1 1 calc R U . . .
C1_2 C 0.6730(13) 0.4624(7) 0.5467(13) 0.136(5) Uani 1 1 d D U . . .
H1A_2 H 0.689090 0.450281 0.506201 0.204 Uiso 1 1 calc R U . . .
H1B_2 H 0.620273 0.474888 0.531938 0.204 Uiso 1 1 calc R U . . .
H1C_2 H 0.672730 0.439198 0.580894 0.204 Uiso 1 1 calc R U . . .
C2_2 C 0.7281(10) 0.4966(5) 0.5784(10) 0.134(4) Uani 1 1 d D U . . .
C3_2 C 0.7236(13) 0.5113(7) 0.6405(11) 0.133(4) Uani 1 1 d D U . . .
H3_2 H 0.687445 0.499796 0.665045 0.160 Uiso 1 1 calc R U . . .
C4_2 C 0.7735(14) 0.5435(8) 0.6664(11) 0.134(4) Uani 1 1 d D U . . .
H4_2 H 0.772560 0.557475 0.709172 0.160 Uiso 1 1 calc R U . . .
C5_2 C 0.8251(13) 0.5550(8) 0.6282(13) 0.134(4) Uani 1 1 d D U . . .
H5_2 H 0.861697 0.577392 0.646470 0.161 Uiso 1 1 calc R U . . .
C6_2 C 0.8291(13) 0.5377(8) 0.5674(12) 0.134(4) Uani 1 1 d D U . . .
H6_2 H 0.870209 0.545784 0.545752 0.161 Uiso 1 1 calc R U . . .
C7_2 C 0.7739(14) 0.5084(8) 0.5365(11) 0.134(4) Uani 1 1 d D U . . .
H7_2 H 0.768539 0.497682 0.490444 0.160 Uiso 1 1 calc R U . . .
C1_3 C 1.1413(14) 0.1684(8) 0.7137(12) 0.148(5) Uani 1 1 d D U . . .
H1A_3 H 1.084864 0.164678 0.709746 0.222 Uiso 1 1 calc R U . . .
H1B_3 H 1.167989 0.140391 0.726353 0.222 Uiso 1 1 calc R U . . .
H1C_3 H 1.150358 0.178331 0.669027 0.222 Uiso 1 1 calc R U . . .
C2_3 C 1.1719(10) 0.2005(7) 0.7672(11) 0.146(5) Uani 1 1 d D U . . .
C3_3 C 1.1524(13) 0.2413(7) 0.7516(12) 0.147(5) Uani 1 1 d D U . . .
H3_3 H 1.121760 0.249044 0.706984 0.176 Uiso 1 1 calc R U . . .
C4_3 C 1.1772(15) 0.2716(7) 0.8007(14) 0.147(5) Uani 1 1 d D U . . .
H4_3 H 1.159966 0.301033 0.794201 0.176 Uiso 1 1 calc R U . . .
C5_3 C 1.2274(15) 0.2587(8) 0.8594(13) 0.147(5) Uani 1 1 d D U . . .
H5_3 H 1.252690 0.280088 0.891731 0.176 Uiso 1 1 calc R U . . .
C6_3 C 1.2428(15) 0.2168(8) 0.8735(12) 0.147(5) Uani 1 1 d D U . . .
H6_3 H 1.272763 0.208852 0.918366 0.176 Uiso 1 1 calc R U . . .
C7_3 C 1.2174(15) 0.1852(7) 0.8265(12) 0.146(5) Uani 1 1 d D U . . .
H7_3 H 1.230398 0.155245 0.834451 0.175 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 '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'
Ga Ga 0.2307 1.6083 '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'
Yb Yb -0.3850 5.5486 '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'
I I -0.4742 1.8119 '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
C2 C1 N2 109.8(16) . . ?
C2 C1 C4 121.3(17) . . ?
N2 C1 C4 128.8(14) . . ?
C2 C1 C3 39.8(10) . . ?
N2 C1 C3 70.0(10) . . ?
C4 C1 C3 161.0(14) . . ?
C1 C2 C3 102.5(16) . . ?
N1 C3 C2 113.9(14) . . ?
N1 C3 C8 119.3(17) . . ?
C2 C3 C8 126.8(16) . . ?
N1 C3 C1 76.2(10) . . ?
C2 C3 C1 37.6(9) . . ?
C8 C3 C1 164.4(16) . . ?
C6 C4 C1 102.1(15) . . ?
C6 C4 C7 110.9(14) . . ?
C1 C4 C7 105.5(15) . . ?
C6 C4 C5 106.1(14) . . ?
C1 C4 C5 115.2(14) . . ?
C7 C4 C5 116.1(14) . . ?
C12 C9 C10 119.3(16) . . ?
C12 C9 N4 119.8(14) . . ?
C10 C9 N4 120.7(13) . . ?
C12 C9 C11 160.7(15) . . ?
C10 C9 C11 41.6(9) . . ?
N4 C9 C11 79.1(9) . . ?
C11 C10 C9 93.3(15) . . ?
C10 C11 C16 117.6(17) . . ?
C10 C11 N3 116.8(13) . . ?
C16 C11 N3 125.1(15) . . ?
C10 C11 C9 45.1(9) . . ?
C16 C11 C9 162.1(16) . . ?
N3 C11 C9 71.7(9) . . ?
C9 C12 C13 108.0(14) . . ?
C9 C12 C14 101.5(14) . . ?
C13 C12 C14 110.4(14) . . ?
C9 C12 C15 109.6(13) . . ?
C13 C12 C15 110.5(14) . . ?
C14 C12 C15 116.2(13) . . ?
C18 C17 N6 108.1(16) . . ?
C18 C17 C20 119.6(18) . . ?
N6 C17 C20 132.1(14) . . ?
C17 C18 C19 101.9(17) . . ?
N5 C19 C24 111.2(17) . . ?
N5 C19 C18 117.0(14) . . ?
C24 C19 C18 131.4(17) . . ?
C23 C20 C17 101.5(15) . . ?
C23 C20 C21 112.0(16) . . ?
C17 C20 C21 109.5(16) . . ?
C23 C20 C22 108.0(15) . . ?
C17 C20 C22 118.6(15) . . ?
C21 C20 C22 107.2(15) . . ?
C26 C25 N8 109.4(16) . . ?
C26 C25 C28 124.3(17) . . ?
N8 C25 C28 126.3(14) . . ?
C26 C25 C27 38.6(10) . . ?
N8 C25 C27 70.9(10) . . ?
C28 C25 C27 162.8(14) . . ?
C27 C26 C25 102.7(17) . . ?
C26 C27 N7 117.8(15) . . ?
C26 C27 C32 127.9(17) . . ?
N7 C27 C32 114.3(16) . . ?
C26 C27 C25 38.7(10) . . ?
N7 C27 C25 79.1(10) . . ?
C32 C27 C25 166.5(16) . . ?
C29 C28 C25 105.5(15) . . ?
C29 C28 C30 113.2(14) . . ?
C25 C28 C30 107.1(14) . . ?
C29 C28 C31 105.2(14) . . ?
C25 C28 C31 112.1(14) . . ?
C30 C28 C31 113.5(14) . . ?
C34 C33 N10 109.8(16) . . ?
C34 C33 C36 117.6(18) . . ?
N10 C33 C36 131.5(14) . . ?
C34 C33 C35 42.6(11) . . ?
N10 C33 C35 67.3(9) . . ?
C36 C33 C35 159.8(14) . . ?
C33 C34 C35 100.2(17) . . ?
N9 C35 C40 113.3(17) . . ?
N9 C35 C34 117.4(14) . . ?
C40 C35 C34 129.1(17) . . ?
N9 C35 C33 80.3(10) . . ?
C40 C35 C33 166.3(17) . . ?
C34 C35 C33 37.2(9) . . ?
C38 C36 C33 97.7(15) . . ?
C38 C36 C39 107.6(16) . . ?
C33 C36 C39 112.8(15) . . ?
C38 C36 C37 114.5(14) . . ?
C33 C36 C37 116.2(15) . . ?
C39 C36 C37 107.7(16) . . ?
C44 C41 C42 122.8(17) . . ?
C44 C41 N12 115.8(14) . . ?
C42 C41 N12 121.3(13) . . ?
C44 C41 C43 164.1(16) . . ?
C42 C41 C43 41.6(9) . . ?
N12 C41 C43 79.8(9) . . ?
C43 C42 C41 94.0(16) . . ?
C42 C43 C48 118.8(17) . . ?
C42 C43 N11 116.4(14) . . ?
C48 C43 N11 124.6(15) . . ?
C42 C43 C41 44.5(10) . . ?
C48 C43 C41 163.3(16) . . ?
N11 C43 C41 72.0(9) . . ?
C41 C44 C45 107.0(14) . . ?
C41 C44 C46 105.8(15) . . ?
C45 C44 C46 112.7(14) . . ?
C41 C44 C47 106.6(14) . . ?
C45 C44 C47 108.9(14) . . ?
C46 C44 C47 115.2(14) . . ?
O1 C49 C50 110.9(13) . . ?
C51 C50 C49 109.2(14) . . ?
C50 C51 C52 91.6(14) . . ?
O1 C52 C51 118.4(12) . . ?
O2 C53 C54 110.8(13) . . ?
C55 C54 C53 110.9(15) . . ?
C54 C55 C56 94.7(14) . . ?
O2 C56 C55 118.6(12) . . ?
C62 C57 C58 113(2) . . ?
C62 C57 N13 118.7(19) . . ?
C58 C57 N13 128.2(17) . . ?
C59 C58 C57 125.9(18) . . ?
C59 C58 C63 117.5(19) . . ?
C57 C58 C63 116.1(19) . . ?
C60 C59 C58 122(2) . . ?
C59 C60 C61 110(2) . . ?
C62 C61 C60 131.0(18) . . ?
C57 C62 C61 116.9(19) . . ?
C57 C62 C66 116(2) . . ?
C61 C62 C66 127.3(17) . . ?
C58 C63 C64 109.7(18) . . ?
C58 C63 C65 93.5(18) . . ?
C64 C63 C65 120.3(17) . . ?
C62 C66 C67 98.7(19) . . ?
C62 C66 C68 111.5(19) . . ?
C67 C66 C68 123.2(16) . . ?
N1 B1 N3 113.0(13) . . ?
N1 B1 N5 109.8(14) . . ?
N3 B1 N5 115.5(13) . . ?
N1 B1 Yb1 71.2(8) . . ?
N3 B1 Yb1 83.8(7) . . ?
N5 B1 Yb1 67.1(7) . . ?
N7 B2 N11 112.4(14) . . ?
N7 B2 N9 108.7(15) . . ?
N11 B2 N9 118.7(13) . . ?
N7 B2 Yb2 72.5(8) . . ?
N11 B2 Yb2 85.5(7) . . ?
N9 B2 Yb2 66.0(7) . . ?
C70 Ga1 C69 106.1(10) . . ?
C70 Ga1 N13 100.4(9) . . ?
C69 Ga1 N13 106.7(8) . . ?
C70 Ga1 C71 113.4(9) . . ?
C69 Ga1 C71 120.1(9) . . ?
N13 Ga1 C71 108.1(7) . . ?
C73 Ga2 C74 112.6(9) . . ?
C73 Ga2 C72 105.3(9) . . ?
C74 Ga2 C72 116.9(9) . . ?
C73 Ga2 N13 101.4(8) . . ?
C74 Ga2 N13 105.2(7) . . ?
C72 Ga2 N13 114.5(7) . . ?
N2 N1 C3 102.6(14) . . ?
N2 N1 B1 126.0(13) . . ?
C3 N1 B1 131.3(13) . . ?
N2 N1 Yb1 47.4(8) . . ?
C3 N1 Yb1 147.7(11) . . ?
B1 N1 Yb1 80.2(8) . . ?
N1 N2 C1 111.2(13) . . ?
N1 N2 Yb1 109.1(10) . . ?
C1 N2 Yb1 137.8(10) . . ?
N4 N3 C11 107.7(12) . . ?
N4 N3 B1 116.8(13) . . ?
C11 N3 B1 135.2(11) . . ?
N3 N4 C9 101.4(12) . . ?
N3 N4 Yb1 110.3(10) . . ?
C9 N4 Yb1 147.4(8) . . ?
N6 N5 C19 98.0(14) . . ?
N6 N5 B1 127.5(12) . . ?
C19 N5 B1 134.3(12) . . ?
N6 N5 Yb1 50.1(8) . . ?
C19 N5 Yb1 144.0(12) . . ?
B1 N5 Yb1 80.2(7) . . ?
N5 N6 C17 114.8(12) . . ?
N5 N6 Yb1 104.8(10) . . ?
C17 N6 Yb1 137.2(10) . . ?
N8 N7 C27 97.4(13) . . ?
N8 N7 B2 126.1(13) . . ?
C27 N7 B2 135.8(14) . . ?
N8 N7 Yb2 47.3(8) . . ?
C27 N7 Yb2 144.3(11) . . ?
B2 N7 Yb2 79.9(9) . . ?
N7 N8 C25 112.6(13) . . ?
N7 N8 Yb2 108.3(10) . . ?
C25 N8 Yb2 138.4(10) . . ?
N10 N9 C35 98.8(13) . . ?
N10 N9 B2 126.4(12) . . ?
C35 N9 B2 134.7(12) . . ?
N10 N9 Yb2 50.5(8) . . ?
C35 N9 Yb2 140.3(11) . . ?
B2 N9 Yb2 81.2(7) . . ?
N9 N10 C33 113.5(12) . . ?
N9 N10 Yb2 104.4(10) . . ?
C33 N10 Yb2 133.4(10) . . ?
N12 N11 C43 109.8(12) . . ?
N12 N11 B2 113.3(13) . . ?
C43 N11 B2 136.8(11) . . ?
N11 N12 C41 98.4(12) . . ?
N11 N12 Yb2 113.1(10) . . ?
C41 N12 Yb2 148.3(8) . . ?
C57 N13 Ga1 112.1(14) . . ?
C57 N13 Ga2 118.7(13) . . ?
Ga1 N13 Ga2 125.8(7) . . ?
N6 Yb1 N2 98.9(4) . . ?
N6 Yb1 O1 81.0(4) . . ?
N2 Yb1 O1 87.7(4) . . ?
N6 Yb1 N4 85.2(4) . . ?
N2 Yb1 N4 74.6(4) . . ?
O1 Yb1 N4 155.6(3) . . ?
N6 Yb1 I1 129.5(3) . . ?
N2 Yb1 I1 129.0(3) . . ?
O1 Yb1 I1 85.6(2) . . ?
N4 Yb1 I1 118.5(2) . . ?
N6 Yb1 N5 25.1(4) . . ?
N2 Yb1 N5 75.3(4) . . ?
O1 Yb1 N5 88.7(3) . . ?
N4 Yb1 N5 70.9(4) . . ?
I1 Yb1 N5 154.6(3) . . ?
N6 Yb1 N1 77.6(4) . . ?
N2 Yb1 N1 23.5(4) . . ?
O1 Yb1 N1 94.2(3) . . ?
N4 Yb1 N1 63.1(4) . . ?
I1 Yb1 N1 152.1(3) . . ?
N5 Yb1 N1 53.0(4) . . ?
N6 Yb1 B1 57.0(5) . . ?
N2 Yb1 B1 51.7(5) . . ?
O1 Yb1 B1 107.7(4) . . ?
N4 Yb1 B1 48.1(4) . . ?
I1 Yb1 B1 166.6(4) . . ?
N5 Yb1 B1 32.6(4) . . ?
N1 Yb1 B1 28.6(4) . . ?
N10 Yb2 N8 98.9(4) . . ?
N10 Yb2 O2 80.7(4) . . ?
N8 Yb2 O2 89.7(4) . . ?
N10 Yb2 N12 83.6(4) . . ?
N8 Yb2 N12 75.1(4) . . ?
O2 Yb2 N12 156.1(3) . . ?
N10 Yb2 I1 128.6(3) . . ?
N8 Yb2 I1 130.2(3) . . ?
O2 Yb2 I1 85.00(19) . . ?
N12 Yb2 I1 118.9(2) . . ?
N10 Yb2 N9 25.1(4) . . ?
N8 Yb2 N9 74.6(4) . . ?
O2 Yb2 N9 87.2(4) . . ?
N12 Yb2 N9 71.2(4) . . ?
I1 Yb2 N9 153.7(3) . . ?
N10 Yb2 N7 77.0(4) . . ?
N8 Yb2 N7 24.4(4) . . ?
O2 Yb2 N7 96.7(3) . . ?
N12 Yb2 N7 62.1(4) . . ?
I1 Yb2 N7 154.0(3) . . ?
N9 Yb2 N7 52.0(4) . . ?
N10 Yb2 B2 56.4(5) . . ?
N8 Yb2 B2 51.8(5) . . ?
O2 Yb2 B2 108.4(4) . . ?
N12 Yb2 B2 47.7(4) . . ?
I1 Yb2 B2 166.6(4) . . ?
N9 Yb2 B2 32.8(5) . . ?
N7 Yb2 B2 27.7(4) . . ?
C49 O1 C52 97.6(12) . . ?
C49 O1 Yb1 122.1(10) . . ?
C52 O1 Yb1 139.9(8) . . ?
C53 O2 C56 98.4(11) . . ?
C53 O2 Yb2 120.8(9) . . ?
C56 O2 Yb2 140.7(7) . . ?
Yb2 I1 Yb1 168.90(6) . . ?
C3_1 C2_1 C7_1 128.7(15) . . ?
C3_1 C2_1 C1_1 112.2(16) . . ?
C7_1 C2_1 C1_1 119.0(16) . . ?
C2_1 C3_1 C4_1 112.6(15) . . ?
C5_1 C4_1 C3_1 120.2(16) . . ?
C4_1 C5_1 C6_1 125.8(17) . . ?
C5_1 C6_1 C7_1 114.6(16) . . ?
C2_1 C7_1 C6_1 117.7(15) . . ?
C3_2 C2_2 C7_2 131.0(16) . . ?
C3_2 C2_2 C1_2 117.6(16) . . ?
C7_2 C2_2 C1_2 111.4(16) . . ?
C2_2 C3_2 C4_2 115.5(15) . . ?
C3_2 C4_2 C5_2 116.3(16) . . ?
C6_2 C5_2 C4_2 125.5(17) . . ?
C5_2 C6_2 C7_2 119.2(16) . . ?
C2_2 C7_2 C6_2 111.9(15) . . ?
C3_3 C2_3 C7_3 127.4(16) . . ?
C3_3 C2_3 C1_3 116.3(17) . . ?
C7_3 C2_3 C1_3 116.3(17) . . ?
C2_3 C3_3 C4_3 117.9(16) . . ?
C3_3 C4_3 C5_3 117.2(16) . . ?
C6_3 C5_3 C4_3 121.8(17) . . ?
C5_3 C6_3 C7_3 122.2(17) . . ?
C2_3 C7_3 C6_3 112.8(15) . . ?
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 C2 1.267(19) . ?
C1 N2 1.326(19) . ?
C1 C4 1.43(2) . ?
C1 C3 2.02(2) . ?
C2 C3 1.33(2) . ?
C3 N1 1.310(19) . ?
C3 C8 1.357(18) . ?
C4 C6 1.42(2) . ?
C4 C7 1.62(2) . ?
C4 C5 1.67(2) . ?
C9 C12 1.372(18) . ?
C9 C10 1.40(2) . ?
C9 N4 1.416(19) . ?
C9 C11 1.967(19) . ?
C10 C11 1.31(2) . ?
C11 C16 1.364(18) . ?
C11 N3 1.48(2) . ?
C12 C13 1.45(2) . ?
C12 C14 1.60(2) . ?
C12 C15 1.67(2) . ?
C17 C18 1.25(2) . ?
C17 N6 1.40(2) . ?
C17 C20 1.48(2) . ?
C18 C19 1.39(2) . ?
C19 N5 1.34(2) . ?
C19 C24 1.36(2) . ?
C20 C23 1.41(2) . ?
C20 C21 1.50(2) . ?
C20 C22 1.72(3) . ?
C25 C26 1.277(19) . ?
C25 N8 1.322(19) . ?
C25 C28 1.42(2) . ?
C25 C27 1.99(2) . ?
C26 C27 1.27(2) . ?
C27 N7 1.352(19) . ?
C27 C32 1.392(19) . ?
C28 C29 1.363(19) . ?
C28 C30 1.64(2) . ?
C28 C31 1.69(2) . ?
C33 C34 1.247(19) . ?
C33 N10 1.43(2) . ?
C33 C36 1.47(2) . ?
C33 C35 2.03(2) . ?
C34 C35 1.40(2) . ?
C35 N9 1.35(2) . ?
C35 C40 1.38(2) . ?
C36 C38 1.46(2) . ?
C36 C39 1.50(2) . ?
C36 C37 1.68(2) . ?
C41 C44 1.356(18) . ?
C41 C42 1.36(2) . ?
C41 N12 1.45(2) . ?
C41 C43 1.935(19) . ?
C42 C43 1.29(2) . ?
C43 C48 1.380(18) . ?
C43 N11 1.46(2) . ?
C44 C45 1.50(2) . ?
C44 C46 1.54(2) . ?
C44 C47 1.70(2) . ?
C49 O1 1.316(16) . ?
C49 C50 1.67(2) . ?
C50 C51 1.38(2) . ?
C51 C52 1.56(2) . ?
C52 O1 1.510(17) . ?
C53 O2 1.318(15) . ?
C53 C54 1.64(2) . ?
C54 C55 1.34(2) . ?
C55 C56 1.54(2) . ?
C56 O2 1.522(17) . ?
C57 C62 1.30(2) . ?
C57 C58 1.37(3) . ?
C57 N13 1.40(2) . ?
C58 C59 1.38(3) . ?
C58 C63 1.49(2) . ?
C59 C60 1.24(2) . ?
C60 C61 1.36(2) . ?
C61 C62 1.37(3) . ?
C62 C66 1.47(3) . ?
C63 C64 1.63(3) . ?
C63 C65 1.65(3) . ?
C66 C67 1.55(3) . ?
C66 C68 1.66(3) . ?
C69 Ga1 1.911(18) . ?
C70 Ga1 1.778(16) . ?
C71 Ga1 2.22(2) . ?
C72 Ga2 1.961(18) . ?
C73 Ga2 1.800(17) . ?
C74 Ga2 1.92(2) . ?
B1 N1 1.51(2) . ?
B1 N3 1.56(2) . ?
B1 N5 1.70(2) . ?
B1 Yb1 3.104(17) . ?
B2 N7 1.46(2) . ?
B2 N11 1.60(2) . ?
B2 N9 1.70(2) . ?
B2 Yb2 3.094(17) . ?
Ga1 N13 2.127(16) . ?
Ga2 N13 2.383(18) . ?
N1 N2 1.259(15) . ?
N1 Yb1 2.982(12) . ?
N2 Yb1 2.323(12) . ?
N3 N4 1.236(13) . ?
N4 Yb1 2.686(13) . ?
N5 N6 1.274(16) . ?
N5 Yb1 2.903(12) . ?
N6 Yb1 2.304(13) . ?
N7 N8 1.306(16) . ?
N7 Yb2 2.997(12) . ?
N8 Yb2 2.319(13) . ?
N9 N10 1.253(15) . ?
N9 Yb2 2.860(11) . ?
N10 Yb2 2.278(13) . ?
N11 N12 1.227(13) . ?
N12 Yb2 2.696(13) . ?
Yb1 O1 2.643(11) . ?
Yb1 I1 2.766(2) . ?
Yb2 O2 2.655(11) . ?
Yb2 I1 2.766(3) . ?
C1_1 C2_1 1.453(13) . ?
C2_1 C3_1 1.308(13) . ?
C2_1 C7_1 1.321(13) . ?
C3_1 C4_1 1.335(14) . ?
C4_1 C5_1 1.321(13) . ?
C5_1 C6_1 1.322(13) . ?
C6_1 C7_1 1.333(14) . ?
C1_2 C2_2 1.462(13) . ?
C2_2 C3_2 1.325(13) . ?
C2_2 C7_2 1.327(13) . ?
C3_2 C4_2 1.337(14) . ?
C4_2 C5_2 1.350(14) . ?
C5_2 C6_2 1.328(13) . ?
C6_2 C7_2 1.357(14) . ?
C1_3 C2_3 1.451(13) . ?
C2_3 C3_3 1.312(13) . ?
C2_3 C7_3 1.338(13) . ?
C3_3 C4_3 1.338(14) . ?
C4_3 C5_3 1.342(14) . ?
C5_3 C6_3 1.327(14) . ?
C6_3 C7_3 1.341(14) . ?
