#------------------------------------------------------------------------------
#$Date: 2021-09-08 11:40:31 +0300 (Wed, 08 Sep 2021) $
#$Revision: 269049 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/45/1564593.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_1564593
loop_
_publ_author_name
'Skvortsov, Grigorii G.'
'Fukin, Georgy K.'
'Cherkasov, Anton V.'
'Kovylina, Tatyana A.'
'Trifonov, Alexander A.'
_publ_section_title
;
 Monoanionic triketiminate ligands: Peculiarity of coordination mode to
 lithium and rare earth ions
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119623
_journal_paper_doi               10.1016/j.ica.2020.119623
_journal_volume                  508
_journal_year                    2020
_chemical_formula_moiety         'C41 H56 I N3 O3 Yb'
_chemical_formula_sum            'C41 H56 I N3 O3 Yb'
_chemical_formula_weight         938.82
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 110.5882(16)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.8982(4)
_cell_length_b                   12.2653(5)
_cell_length_c                   14.4785(5)
_cell_measurement_reflns_used    9825
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      30.59
_cell_measurement_theta_min      2.54
_cell_volume                     1977.97(13)
_computing_cell_refinement       'Saint 8.37a'
_computing_data_collection       APEX3
_computing_data_reduction        'Saint 8.37a'
_computing_structure_refinement  'SHELXL 2018/3'
_computing_structure_solution    'SHELXT 2014/5'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 Quest (CMOS)'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_unetI/netI     0.0492
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_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       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18182
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.192
_diffrn_reflns_theta_min         2.239
_diffrn_source                   'microfocus tube'
_exptl_absorpt_coefficient_mu    3.184
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.587
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_description       plate
_exptl_crystal_F_000             940
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.304
_refine_diff_density_min         -2.249
_refine_diff_density_rms         0.135
_refine_ls_abs_structure_details
;
 Flack x determined using 3065 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     480
_refine_ls_number_reflns         7817
_refine_ls_number_restraints     531
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0465
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0150P)²+20.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0977
_refine_ls_wR_factor_ref         0.0994
_reflns_Friedel_coverage         0.891
_reflns_Friedel_fraction_full    0.990
_reflns_Friedel_fraction_max     0.976
_reflns_number_gt                7411
_reflns_number_total             7817
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ICA-2020-508-119623.cif
_cod_data_source_block           10-ybnnithf
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               1564593
_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   0.647
_shelx_estimated_absorpt_t_max   0.911
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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
Yb1 Yb 0.62700(4) 0.67644(5) 0.34295(3) 0.02322(12) Uani 1 1 d . . . . .
I1 I 0.70362(8) 0.74964(7) 0.55620(6) 0.0321(2) Uani 1 1 d . . . . .
N1 N 0.7738(7) 0.6873(11) 0.2649(6) 0.0235(19) Uani 1 1 d . . . . .
N2 N 0.5665(8) 0.8248(9) 0.2281(7) 0.023(2) Uani 1 1 d . . . . .
N3 N 0.8061(9) 0.9618(9) 0.0616(8) 0.029(2) Uani 1 1 d . . . . .
O1 O 0.9517(11) 0.8609(14) -0.0220(9) 0.070(4) Uani 1 1 d . . . . .
C1 C 0.8067(10) 0.7676(11) 0.2173(8) 0.023(2) Uani 1 1 d . . . . .
C2 C 0.7435(11) 0.8644(10) 0.1880(8) 0.023(2) Uani 1 1 d . . . . .
C3 C 0.6250(10) 0.8886(10) 0.1862(8) 0.021(2) Uani 1 1 d . . . . .
C4 C 0.9170(10) 0.7472(12) 0.1894(9) 0.031(3) Uani 1 1 d . . . . .
H4A H 0.981542 0.721188 0.246082 0.046 Uiso 1 1 calc R U . . .
H4B H 0.940546 0.813993 0.166794 0.046 Uiso 1 1 calc R U . . .
H4C H 0.898332 0.693671 0.137877 0.046 Uiso 1 1 calc R U . . .
C5 C 0.8035(11) 0.9558(11) 0.1481(9) 0.027(2) Uani 1 1 d . . . . .
C6 C 0.8755(12) 1.0441(11) 0.2215(10) 0.032(3) Uani 1 1 d . . . . .
C7 C 0.9420(15) 1.1192(14) 0.1746(13) 0.050(4) Uani 1 1 d . . . . .
H7A H 0.989289 1.076293 0.146320 0.075 Uiso 1 1 calc R U . . .
H7B H 0.993651 1.166823 0.223941 0.075 Uiso 1 1 calc R U . . .
H7C H 0.885083 1.161739 0.123797 0.075 Uiso 1 1 calc R U . . .
C8 C 0.7946(13) 1.1117(12) 0.2612(12) 0.043(3) Uani 1 1 d . . . . .
H8A H 0.734223 1.147413 0.207411 0.064 Uiso 1 1 calc R U . . .
H8B H 0.841987 1.165324 0.306528 0.064 Uiso 1 1 calc R U . . .
H8C H 0.756798 1.064695 0.294630 0.064 Uiso 1 1 calc R U . . .
C9 C 0.9694(15) 0.9897(14) 0.3095(12) 0.044(4) Uani 1 1 d . . . . .
H9A H 1.014948 0.938699 0.286496 0.066 Uiso 1 1 calc R U . . .
H9B H 0.930365 0.951968 0.347863 0.066 Uiso 1 1 calc R U . . .
H9C H 1.022306 1.044167 0.349523 0.066 Uiso 1 1 calc R U . . .
C10 C 0.7571(13) 0.8806(11) -0.0103(9) 0.031(3) Uani 1 1 d . . . . .
C11 C 0.6369(13) 0.8495(12) -0.0446(10) 0.038(3) Uani 1 1 d . . . . .
H11A H 0.584661 0.880003 -0.016727 0.046 Uiso 1 1 calc R U . . .
C12 C 0.5935(16) 0.7722(13) -0.1211(10) 0.046(4) Uani 1 1 d . . . . .
H12A H 0.513302 0.751304 -0.142949 0.055 Uiso 1 1 calc R U . . .
C13 C 0.6705(17) 0.7277(14) -0.1634(11) 0.057(4) Uani 1 1 d . . . . .
H13A H 0.642425 0.675970 -0.213198 0.068 Uiso 1 1 calc R U . . .
C14 C 0.7888(16) 0.7600(18) -0.1318(11) 0.063(5) Uani 1 1 d . . . . .
H14A H 0.840393 0.729994 -0.160526 0.075 Uiso 1 1 calc R U . . .
C15 C 0.8322(14) 0.8377(17) -0.0568(11) 0.053(4) Uani 1 1 d . . . . .
C16 C 0.980(2) 0.969(3) -0.0559(16) 0.100(8) Uani 1 1 d . . . . .
H16A H 1.062209 0.986967 -0.019864 0.150 Uiso 1 1 calc R U . . .
H16B H 0.928491 1.023362 -0.044684 0.150 Uiso 1 1 calc R U . . .
H16C H 0.967336 0.965121 -0.125090 0.150 Uiso 1 1 calc R U . . .
C17 C 0.5588(11) 0.9864(11) 0.1278(10) 0.031(3) Uani 1 1 d . . . . .
H17A H 0.538165 1.035441 0.171044 0.047 Uiso 1 1 calc R U . . .
H17B H 0.486875 0.962284 0.076686 0.047 Uiso 1 1 calc R U . . .
H17C H 0.609350 1.023274 0.098778 0.047 Uiso 1 1 calc R U . . .
C18 C 0.8433(11) 0.5900(11) 0.2834(10) 0.030(2) Uani 1 1 d . . . . .
C19 C 0.8117(13) 0.5054(12) 0.2123(12) 0.039(3) Uani 1 1 d . . . . .
C20 C 0.8759(14) 0.4093(14) 0.2323(15) 0.052(4) Uani 1 1 d . . . . .
H20A H 0.854941 0.353411 0.185955 0.062 Uiso 1 1 calc R U . . .
C21 C 0.9706(15) 0.3946(14) 0.3195(15) 0.048(4) Uani 1 1 d . . . . .
H21A H 1.013320 0.329464 0.332123 0.057 Uiso 1 1 calc R U . . .
C22 C 1.0017(13) 0.4792(15) 0.3891(13) 0.049(3) Uani 1 1 d . . . . .
H22A H 1.065354 0.469662 0.448271 0.059 Uiso 1 1 calc R U . . .
C23 C 0.9388(11) 0.5769(13) 0.3709(10) 0.036(3) Uani 1 1 d . . . . .
C24 C 0.7068(14) 0.5197(12) 0.1164(13) 0.045(4) Uani 1 1 d . . . . .
H24A H 0.698576 0.455625 0.076525 0.068 Uiso 1 1 calc R U . . .
H24B H 0.720946 0.581803 0.081562 0.068 Uiso 1 1 calc R U . . .
H24C H 0.634556 0.530861 0.130383 0.068 Uiso 1 1 calc R U . . .
C25 C 0.9771(11) 0.667(2) 0.4447(9) 0.052(4) Uani 1 1 d . . . . .
H25A H 0.989361 0.732289 0.412903 0.077 Uiso 1 1 calc R U . . .
H25B H 1.050650 0.647168 0.496196 0.077 Uiso 1 1 calc R U . . .
H25C H 0.915941 0.679525 0.472529 0.077 Uiso 1 1 calc R U . . .
C26 C 0.4422(10) 0.8484(10) 0.2077(9) 0.023(2) Uani 1 1 d . . . . .
C27 C 0.4091(11) 0.9204(10) 0.2687(9) 0.026(2) Uani 1 1 d . . . . .
C28 C 0.2847(12) 0.9388(12) 0.2469(10) 0.033(3) Uani 1 1 d . . . . .
H28A H 0.260232 0.986582 0.285930 0.040 Uiso 1 1 calc R U . . .
C29 C 0.2002(12) 0.8875(13) 0.1695(11) 0.040(3) Uani 1 1 d . . . . .
H29A H 0.119003 0.900865 0.155996 0.048 Uiso 1 1 calc R U . . .
C30 C 0.2356(12) 0.8160(14) 0.1115(12) 0.046(4) Uani 1 1 d . . . . .
H30A H 0.177483 0.780227 0.059896 0.055 Uiso 1 1 calc R U . . .
C31 C 0.3560(11) 0.7962(12) 0.1283(10) 0.034(3) Uani 1 1 d . . . . .
C32 C 0.4985(12) 0.9800(11) 0.3531(10) 0.033(3) Uani 1 1 d . . . . .
H32A H 0.553995 1.018308 0.330094 0.050 Uiso 1 1 calc R U . . .
H32B H 0.541570 0.928743 0.403154 0.050 Uiso 1 1 calc R U . . .
H32C H 0.457388 1.031162 0.380162 0.050 Uiso 1 1 calc R U . . .
C33 C 0.3934(13) 0.7190(14) 0.0625(12) 0.050(4) Uani 1 1 d . . . . .
H33A H 0.324915 0.677941 0.022391 0.075 Uiso 1 1 calc R U . . .
H33B H 0.453777 0.669955 0.102648 0.075 Uiso 1 1 calc R U . . .
H33C H 0.425167 0.760099 0.020843 0.075 Uiso 1 1 calc R U . . .
O2 O 0.6655(9) 0.4875(8) 0.3854(7) 0.042(2) Uani 1 1 d D . . . .
C34 C 0.7498(17) 0.4539(16) 0.4816(13) 0.045(4) Uani 0.73(2) 1 d D . P A 1
H34A H 0.726158 0.482695 0.534446 0.054 Uiso 0.73(2) 1 calc R U P A 1
H34B H 0.830439 0.478575 0.490783 0.054 Uiso 0.73(2) 1 calc R U P A 1
C35 C 0.743(3) 0.3342(17) 0.479(2) 0.078(6) Uani 0.73(2) 1 d D U P A 1
H35A H 0.736616 0.307260 0.539682 0.094 Uiso 0.73(2) 1 calc R U P A 1
H35B H 0.815624 0.304493 0.472680 0.094 Uiso 0.73(2) 1 calc R U P A 1
C36 C 0.637(4) 0.298(3) 0.394(2) 0.055(4) Uani 0.73(2) 1 d D . P A 1
H36A H 0.569324 0.282986 0.414267 0.066 Uiso 0.73(2) 1 calc R U P A 1
H36B H 0.655722 0.232840 0.363763 0.066 Uiso 0.73(2) 1 calc R U P A 1
C37 C 0.614(3) 0.3923(17) 0.3260(19) 0.056(6) Uani 0.73(2) 1 d D . P A 1
H37A H 0.650042 0.380793 0.276451 0.068 Uiso 0.73(2) 1 calc R U P A 1
H37B H 0.527868 0.402091 0.292869 0.068 Uiso 0.73(2) 1 calc R U P A 1
C34* C 0.653(5) 0.456(4) 0.479(3) 0.045(4) Uani 0.27(2) 1 d D . P A 2
H34C H 0.571923 0.472705 0.475709 0.054 Uiso 0.27(2) 1 calc R U P A 2
H34D H 0.707950 0.499044 0.531648 0.054 Uiso 0.27(2) 1 calc R U P A 2
C35* C 0.677(9) 0.339(4) 0.501(6) 0.078(6) Uani 0.27(2) 1 d D U P A 2
H35C H 0.627953 0.309821 0.536588 0.094 Uiso 0.27(2) 1 calc R U P A 2
H35D H 0.761132 0.325958 0.539400 0.094 Uiso 0.27(2) 1 calc R U P A 2
C36* C 0.643(14) 0.293(9) 0.401(5) 0.055(4) Uani 0.27(2) 1 d D . P A 2
H36C H 0.688730 0.227339 0.400521 0.066 Uiso 0.27(2) 1 calc R U P A 2
H36D H 0.557956 0.275109 0.374466 0.066 Uiso 0.27(2) 1 calc R U P A 2
C37* C 0.672(7) 0.381(3) 0.343(5) 0.056(6) Uani 0.27(2) 1 d D . P A 2
H37C H 0.751850 0.369398 0.341234 0.068 Uiso 0.27(2) 1 calc R U P A 2
H37D H 0.615561 0.378333 0.275218 0.068 Uiso 0.27(2) 1 calc R U P A 2
O3 O 0.4296(8) 0.6055(9) 0.3174(7) 0.041(2) Uani 1 1 d D . . . .
C38 C 0.371(2) 0.660(2) 0.3789(19) 0.044(4) Uani 0.529(16) 1 d D . P B 1
H38A H 0.341394 0.730862 0.352137 0.053 Uiso 0.529(16) 1 calc R U P B 1
H38B H 0.427483 0.669051 0.445704 0.053 Uiso 0.529(16) 1 calc R U P B 1
C39 C 0.271(3) 0.588(3) 0.378(2) 0.051(6) Uani 0.529(16) 1 d D . P B 1
H39A H 0.203455 0.630854 0.381834 0.061 Uiso 0.529(16) 1 calc R U P B 1
H39B H 0.295692 0.537440 0.433160 0.061 Uiso 0.529(16) 1 calc R U P B 1
C40 C 0.238(2) 0.530(3) 0.283(2) 0.046(5) Uani 0.529(16) 1 d D . P B 1
H40A H 0.184628 0.573935 0.229556 0.055 Uiso 0.529(16) 1 calc R U P B 1
H40B H 0.199921 0.461050 0.285031 0.055 Uiso 0.529(16) 1 calc R U P B 1
C41 C 0.355(2) 0.513(2) 0.269(2) 0.051(5) Uani 0.529(16) 1 d D . P B 1
H41A H 0.391592 0.445169 0.298653 0.061 Uiso 0.529(16) 1 calc R U P B 1
H41B H 0.344293 0.511822 0.199224 0.061 Uiso 0.529(16) 1 calc R U P B 1
C38* C 0.419(3) 0.563(3) 0.4080(17) 0.044(4) Uani 0.471(16) 1 d D . P B 2
H38C H 0.462998 0.608725 0.463905 0.053 Uiso 0.471(16) 1 calc R U P B 2
H38D H 0.449024 0.489441 0.420527 0.053 Uiso 0.471(16) 1 calc R U P B 2
C39* C 0.289(2) 0.567(5) 0.391(3) 0.051(6) Uani 0.471(16) 1 d D . P B 2
H39C H 0.271608 0.619612 0.433950 0.061 Uiso 0.471(16) 1 calc R U P B 2
H39D H 0.260595 0.495662 0.403083 0.061 Uiso 0.471(16) 1 calc R U P B 2
C40* C 0.230(3) 0.598(3) 0.286(2) 0.046(5) Uani 0.471(16) 1 d D . P B 2
H40C H 0.157109 0.556089 0.255415 0.055 Uiso 0.471(16) 1 calc R U P B 2
H40D H 0.208863 0.675086 0.280628 0.055 Uiso 0.471(16) 1 calc R U P B 2
C41* C 0.3179(19) 0.576(3) 0.2375(19) 0.051(5) Uani 0.471(16) 1 d D . P B 2
H41C H 0.317429 0.499305 0.219543 0.061 Uiso 0.471(16) 1 calc R U P B 2
H41D H 0.304137 0.620594 0.179490 0.061 Uiso 0.471(16) 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'
I I -0.4742 1.8119 '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
N1 Yb1 N2 73.8(4) . .
N1 Yb1 O2 94.0(4) . .
N2 Yb1 O2 153.4(3) . .
N1 Yb1 O3 141.4(3) . .
N2 Yb1 O3 97.4(3) . .
O2 Yb1 O3 77.2(3) . .
N1 Yb1 I1 117.1(2) . .
N2 Yb1 I1 113.0(2) . .
O2 Yb1 I1 93.6(2) . .
O3 Yb1 I1 101.0(2) . .
N1 Yb1 C18 25.0(4) . .
N2 Yb1 C18 98.0(3) . .
O2 Yb1 C18 69.3(3) . .
O3 Yb1 C18 132.7(4) . .
I1 Yb1 C18 113.2(3) . .
N1 Yb1 C26 97.7(3) . .
N2 Yb1 C26 25.2(3) . .
O2 Yb1 C26 145.8(3) . .
O3 Yb1 C26 73.7(3) . .
I1 Yb1 C26 109.0(2) . .
C18 Yb1 C26 120.4(3) . .
C1 N1 C18 117.3(9) . .
C1 N1 Yb1 132.7(9) . .
C18 N1 Yb1 109.6(8) . .
C3 N2 C26 117.1(10) . .
C3 N2 Yb1 133.4(8) . .
C26 N2 Yb1 109.5(7) . .
C5 N3 C10 122.7(12) . .
C15 O1 C16 113.0(15) . .
N1 C1 C2 124.2(11) . .
N1 C1 C4 116.8(11) . .
C2 C1 C4 118.9(11) . .
C1 C2 C3 127.3(12) . .
C1 C2 C5 117.6(10) . .
C3 C2 C5 115.0(11) . .
N2 C3 C2 122.7(11) . .
N2 C3 C17 117.9(10) . .
C2 C3 C17 119.3(11) . .
C1 C4 H4A 109.5 . .
C1 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C1 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
N3 C5 C2 126.0(12) . .
N3 C5 C6 115.9(12) . .
C2 C5 C6 117.9(10) . .
C7 C6 C9 107.1(13) . .
C7 C6 C8 109.6(12) . .
C9 C6 C8 107.3(12) . .
C7 C6 C5 111.5(12) . .
C9 C6 C5 109.5(12) . .
C8 C6 C5 111.6(11) . .
C6 C7 H7A 109.5 . .
C6 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C6 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C6 C8 H8A 109.5 . .
C6 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C6 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C6 C9 H9A 109.5 . .
C6 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C6 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C11 C10 C15 118.4(14) . .
C11 C10 N3 124.3(12) . .
C15 C10 N3 116.9(14) . .
C10 C11 C12 120.7(14) . .
C10 C11 H11A 119.6 . .
C12 C11 H11A 119.6 . .
C13 C12 C11 119.8(16) . .
C13 C12 H12A 120.1 . .
C11 C12 H12A 120.1 . .
C14 C13 C12 119.9(15) . .
C14 C13 H13A 120.0 . .
C12 C13 H13A 120.0 . .
C13 C14 C15 120.6(14) . .
C13 C14 H14A 119.7 . .
C15 C14 H14A 119.7 . .
O1 C15 C10 120.3(15) . .
O1 C15 C14 118.8(14) . .
C10 C15 C14 120.4(16) . .
O1 C16 H16A 109.5 . .
O1 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
O1 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C3 C17 H17A 109.5 . .
C3 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C3 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C23 C18 C19 120.2(13) . .
C23 C18 N1 120.4(13) . .
C19 C18 N1 119.3(12) . .
C23 C18 Yb1 105.9(9) . .
C19 C18 Yb1 114.2(8) . .
N1 C18 Yb1 45.4(5) . .
C20 C19 C18 119.2(15) . .
C20 C19 C24 120.5(15) . .
C18 C19 C24 120.3(13) . .
C21 C20 C19 121.3(18) . .
C21 C20 H20A 119.4 . .
C19 C20 H20A 119.4 . .
C20 C21 C22 119.1(16) . .
C20 C21 H21A 120.5 . .
C22 C21 H21A 120.5 . .
C23 C22 C21 120.9(15) . .
C23 C22 H22A 119.5 . .
C21 C22 H22A 119.5 . .
C18 C23 C22 119.3(15) . .
C18 C23 C25 121.0(14) . .
C22 C23 C25 119.7(14) . .
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 . .
C23 C25 H25A 109.5 . .
C23 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C23 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C31 C26 C27 121.3(11) . .
C31 C26 N2 118.9(11) . .
C27 C26 N2 119.8(11) . .
C31 C26 Yb1 110.6(9) . .
C27 C26 Yb1 108.5(8) . .
N2 C26 Yb1 45.4(5) . .
C26 C27 C28 117.6(12) . .
C26 C27 C32 123.0(11) . .
C28 C27 C32 119.4(12) . .
C29 C28 C27 121.3(13) . .
C29 C28 H28A 119.4 . .
C27 C28 H28A 119.4 . .
C28 C29 C30 119.8(13) . .
C28 C29 H29A 120.1 . .
C30 C29 H29A 120.1 . .
C29 C30 C31 121.5(14) . .
C29 C30 H30A 119.3 . .
C31 C30 H30A 119.3 . .
C30 C31 C26 118.5(13) . .
C30 C31 C33 120.8(13) . .
C26 C31 C33 120.7(11) . .
C27 C32 H32A 109.5 . .
C27 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C27 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C31 C33 H33A 109.5 . .
C31 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C31 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C37 O2 C34 110.1(15) . .
C34* O2 C37* 101(4) . .
C37 O2 Yb1 128.4(12) . .
C34 O2 Yb1 121.5(10) . .
C34* O2 Yb1 115(2) . .
C37* O2 Yb1 142(3) . .
O2 C34 C35 104.0(16) . .
O2 C34 H34A 111.0 . .
C35 C34 H34A 111.0 . .
O2 C34 H34B 111.0 . .
C35 C34 H34B 111.0 . .
H34A C34 H34B 109.0 . .
C34 C35 C36 110(2) . .
C34 C35 H35A 109.6 . .
C36 C35 H35A 109.6 . .
C34 C35 H35B 109.6 . .
C36 C35 H35B 109.6 . .
H35A C35 H35B 108.1 . .
C35 C36 C37 103(2) . .
C35 C36 H36A 111.2 . .
C37 C36 H36A 111.2 . .
C35 C36 H36B 111.2 . .
C37 C36 H36B 111.2 . .
H36A C36 H36B 109.1 . .
O2 C37 C36 107(2) . .
O2 C37 H37A 110.3 . .
C36 C37 H37A 110.3 . .
O2 C37 H37B 110.3 . .
C36 C37 H37B 110.3 . .
H37A C37 H37B 108.6 . .
O2 C34* C35* 113(5) . .
O2 C34* H34C 109.1 . .
C35* C34* H34C 109.1 . .
O2 C34* H34D 109.1 . .
C35* C34* H34D 109.1 . .
H34C C34* H34D 107.8 . .
C34* C35* C36* 101(7) . .
C34* C35* H35C 111.6 . .
C36* C35* H35C 111.6 . .
C34* C35* H35D 111.6 . .
C36* C35* H35D 111.6 . .
H35C C35* H35D 109.4 . .
C37* C36* C35* 104(7) . .
C37* C36* H36C 111.0 . .
C35* C36* H36C 111.0 . .
C37* C36* H36D 111.0 . .
C35* C36* H36D 111.0 . .
H36C C36* H36D 109.0 . .
O2 C37* C36* 111(7) . .
O2 C37* H37C 109.5 . .
C36* C37* H37C 109.5 . .
O2 C37* H37D 109.5 . .
C36* C37* H37D 109.5 . .
H37C C37* H37D 108.1 . .
C41 O3 C38 107.9(15) . .
C38* O3 C41* 106.2(19) . .
C41 O3 Yb1 138.5(11) . .
C38* O3 Yb1 112.4(12) . .
C38 O3 Yb1 112.8(11) . .
C41* O3 Yb1 140.7(13) . .
O3 C38 C39 106(2) . .
O3 C38 H38A 110.4 . .
C39 C38 H38A 110.4 . .
O3 C38 H38B 110.4 . .
C39 C38 H38B 110.4 . .
H38A C38 H38B 108.6 . .
C38 C39 C40 103(2) . .
C38 C39 H39A 111.1 . .
C40 C39 H39A 111.1 . .
C38 C39 H39B 111.1 . .
C40 C39 H39B 111.1 . .
H39A C39 H39B 109.0 . .
C39 C40 C41 104(2) . .
C39 C40 H40A 110.9 . .
C41 C40 H40A 110.9 . .
C39 C40 H40B 110.9 . .
C41 C40 H40B 110.9 . .
H40A C40 H40B 108.9 . .
O3 C41 C40 105.4(18) . .
O3 C41 H41A 110.7 . .
C40 C41 H41A 110.7 . .
O3 C41 H41B 110.7 . .
C40 C41 H41B 110.7 . .
H41A C41 H41B 108.8 . .
O3 C38* C39* 105(2) . .
O3 C38* H38C 110.7 . .
C39* C38* H38C 110.7 . .
O3 C38* H38D 110.7 . .
C39* C38* H38D 110.7 . .
H38C C38* H38D 108.8 . .
C38* C39* C40* 106(3) . .
C38* C39* H39C 110.6 . .
C40* C39* H39C 110.6 . .
C38* C39* H39D 110.6 . .
C40* C39* H39D 110.6 . .
H39C C39* H39D 108.8 . .
C41* C40* C39* 106(3) . .
C41* C40* H40C 110.5 . .
C39* C40* H40C 110.5 . .
C41* C40* H40D 110.5 . .
C39* C40* H40D 110.5 . .
H40C C40* H40D 108.7 . .
O3 C41* C40* 100.1(19) . .
O3 C41* H41C 111.8 . .
C40* C41* H41C 111.8 . .
O3 C41* H41D 111.8 . .
C40* C41* H41D 111.8 . .
H41C C41* H41D 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Yb1 N1 2.395(8) .
Yb1 N2 2.398(10) .
Yb1 O2 2.400(10) .
Yb1 O3 2.408(9) .
Yb1 I1 3.0316(9) .
Yb1 C18 3.170(13) .
Yb1 C26 3.177(12) .
N1 C1 1.336(16) .
N1 C18 1.423(17) .
N2 C3 1.328(16) .
N2 C26 1.433(14) .
N3 C5 1.267(16) .
N3 C10 1.410(18) .
O1 C15 1.36(2) .
O1 C16 1.49(3) .
C1 C2 1.389(17) .
C1 C4 1.524(15) .
C2 C3 1.432(16) .
C2 C5 1.546(17) .
C3 C17 1.518(17) .
C4 H4A 0.9600 .
C4 H4B 0.9600 .
C4 H4C 0.9600 .
C5 C6 1.547(19) .
C6 C7 1.521(19) .
C6 C9 1.52(2) .
C6 C8 1.528(18) .
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10 C11 1.39(2) .
C10 C15 1.398(19) .
C11 C12 1.41(2) .
C11 H11A 0.9300 .
C12 C13 1.38(2) .
C12 H12A 0.9300 .
C13 C14 1.38(3) .
C13 H13A 0.9300 .
C14 C15 1.40(3) .
C14 H14A 0.9300 .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C18 C23 1.382(19) .
C18 C19 1.42(2) .
C19 C20 1.38(2) .
C19 C24 1.52(2) .
C20 C21 1.38(2) .
C20 H20A 0.9300 .
C21 C22 1.40(3) .
C21 H21A 0.9300 .
C22 C23 1.39(2) .
C22 H22A 0.9300 .
C23 C25 1.49(3) .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C26 C31 1.398(18) .
C26 C27 1.400(17) .
C27 C28 1.417(18) .
C27 C32 1.499(19) .
C28 C29 1.37(2) .
C28 H28A 0.9300 .
C29 C30 1.38(2) .
C29 H29A 0.9300 .
C30 C31 1.388(18) .
C30 H30A 0.9300 .
C31 C33 1.517(19) .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
C33 H33A 0.9600 .
C33 H33B 0.9600 .
C33 H33C 0.9600 .
O2 C37 1.453(15) .
O2 C34 1.460(15) .
O2 C34* 1.462(18) .
O2 C37* 1.462(18) .
C34 C35 1.470(16) .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C35 C36 1.482(17) .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C36 C37 1.483(16) .
C36 H36A 0.9700 .
C36 H36B 0.9700 .
C37 H37A 0.9700 .
C37 H37B 0.9700 .
C34* C35* 1.479(18) .
C34* H34C 0.9700 .
C34* H34D 0.9700 .
C35* C36* 1.482(18) .
C35* H35C 0.9700 .
C35* H35D 0.9700 .
C36* C37* 1.481(18) .
C36* H36C 0.9700 .
C36* H36D 0.9700 .
C37* H37C 0.9700 .
C37* H37D 0.9700 .
O3 C41 1.456(16) .
O3 C38* 1.457(17) .
O3 C38 1.468(16) .
O3 C41* 1.469(17) .
C38 C39 1.481(17) .
C38 H38A 0.9700 .
C38 H38B 0.9700 .
C39 C40 1.484(17) .
C39 H39A 0.9700 .
C39 H39B 0.9700 .
C40 C41 1.487(17) .
C40 H40A 0.9700 .
C40 H40B 0.9700 .
C41 H41A 0.9700 .
C41 H41B 0.9700 .
C38* C39* 1.479(17) .
C38* H38C 0.9700 .
C38* H38D 0.9700 .
C39* C40* 1.485(17) .
C39* H39C 0.9700 .
C39* H39D 0.9700 .
C40* C41* 1.479(17) .
C40* H40C 0.9700 .
C40* H40D 0.9700 .
C41* H41C 0.9700 .
C41* H41D 0.9700 .
