#------------------------------------------------------------------------------
#$Date: 2016-08-07 11:52:31 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185361 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/03/91/7039139.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_7039139
loop_
_publ_author_name
'Kühling, Marcel'
'McDonald, Robert'
'Liebing, Phil'
'Hilfert, Liane'
'Ferguson, Michael J.'
'Takats, Josef'
'Edelmann, Frank T.'
_publ_section_title
;
 Stabilization of molecular lanthanide polysulfides by bulky scorpionate
 ligands.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10118
_journal_page_last               10121
_journal_paper_doi               10.1039/c6dt01439a
_journal_volume                  45
_journal_year                    2016
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C90 H154 B2 N20 S4 Yb2, 2(C5 H12)'
_chemical_formula_sum            'C100 H178 B2 N20 S4 Yb2'
_chemical_formula_weight         2156.55
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc1lfl1n
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-04-07 deposited with the CCDC.
2016-04-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.597(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   21.7535(5)
_cell_length_b                   17.0849(5)
_cell_length_c                   16.4796(4)
_cell_measurement_reflns_used    19624
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      26.138
_cell_measurement_theta_min      1.954
_cell_volume                     5654.6(3)
_computing_cell_refinement       'X-Area (STOE & Cie, 1999)'
_computing_data_collection       'X-Area (STOE & Cie, 1999)'
_computing_data_reduction        'X-Area and X-Red (STOE & Cie, 1999)'
_computing_molecular_graphics    'Diamond (Brandenburg, 1997)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0522
_diffrn_reflns_av_unetI/netI     0.0337
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19624
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.138
_diffrn_reflns_theta_min         1.954
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.768
_exptl_absorpt_correction_T_max  0.8078
_exptl_absorpt_correction_T_min  0.6344
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-Area and X-Red (STOE & Cie, 1999)'
_exptl_crystal_colour            rose
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_description       rod
_exptl_crystal_F_000             2264
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.490
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.839
_refine_diff_density_min         -1.991
_refine_diff_density_rms         0.138
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.011(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     614
_refine_ls_number_reflns         11252
_refine_ls_number_restraints     90
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0352
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1169P)²+4.2180P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1153
_refine_ls_wR_factor_ref         0.1398
_reflns_Friedel_coverage         0.929
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                10767
_reflns_number_total             11252
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt01439a2.cif
_cod_data_source_block           li0003
_cod_depositor_comments
'Adding full bibliography for 7039139--7039141.cif.'
_cod_database_code               7039139
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.843
_shelx_estimated_absorpt_t_max   0.843
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, 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
C1 C 0.8353(5) 0.5178(6) 0.2258(6) 0.037(2) Uani 1 1 d . . . . .
C2 C 0.8066(5) 0.5700(6) 0.1555(6) 0.039(2) Uani 1 1 d . . . . .
H2 H 0.8087 0.6256 0.1575 0.046 Uiso 1 1 calc R U . . .
C3 C 0.7747(5) 0.5239(5) 0.0834(6) 0.0323(18) Uani 1 1 d . . . . .
C4 C 0.7296(5) 0.5489(5) -0.0079(6) 0.0360(19) Uani 1 1 d . . . . .
H3 H 0.7354 0.5112 -0.0509 0.043 Uiso 1 1 calc R U . . .
C5 C 0.6579(5) 0.5449(7) -0.0164(7) 0.047(2) Uani 1 1 d . . . . .
H6 H 0.6286 0.5611 -0.0758 0.057 Uiso 1 1 calc R U . . .
H4 H 0.6472 0.4912 -0.0059 0.057 Uiso 1 1 calc R U . . .
H5 H 0.6516 0.5800 0.0268 0.057 Uiso 1 1 calc R U . . .
C6 C 0.7481(6) 0.6303(6) -0.0285(7) 0.045(2) Uani 1 1 d . . . . .
H8 H 0.7183 0.6454 -0.0880 0.053 Uiso 1 1 calc R U . . .
H9 H 0.7438 0.6678 0.0140 0.053 Uiso 1 1 calc R U . . .
H7 H 0.7942 0.6300 -0.0247 0.053 Uiso 1 1 calc R U . . .
C7 C 0.8767(6) 0.5413(7) 0.3185(7) 0.043(3) Uani 1 1 d . . . . .
H10 H 0.8900 0.4923 0.3543 0.052 Uiso 1 1 calc R U . . .
C8 C 0.9388(7) 0.5823(8) 0.3246(9) 0.063(4) Uani 1 1 d . . . . .
H11 H 0.9646 0.5968 0.3859 0.076 Uiso 1 1 calc R U . . .
H12 H 0.9654 0.5475 0.3038 0.076 Uiso 1 1 calc R U . . .
H13 H 0.9273 0.6296 0.2882 0.076 Uiso 1 1 calc R U . . .
C9 C 0.8366(8) 0.5918(7) 0.3582(8) 0.060(3) Uani 1 1 d . . . . .
H15 H 0.7960 0.5639 0.3535 0.072 Uiso 1 1 calc R U . . .
H16 H 0.8637 0.6023 0.4202 0.072 Uiso 1 1 calc R U . . .
H14 H 0.8246 0.6415 0.3261 0.072 Uiso 1 1 calc R U . . .
C10 C 0.6735(4) 0.2510(4) 0.1530(5) 0.0262(16) Uani 1 1 d . . . . .
C11 C 0.6227(4) 0.2595(5) 0.0701(5) 0.0299(17) Uani 1 1 d . . . . .
H17 H 0.5796 0.2365 0.0507 0.036 Uiso 1 1 calc R U . . .
C12 C 0.6464(4) 0.3070(7) 0.0222(5) 0.0312(19) Uani 1 1 d . . . . .
C13 C 0.6729(5) 0.2011(6) 0.2283(6) 0.0330(19) Uani 1 1 d . . . . .
H18 H 0.7067 0.2233 0.2837 0.040 Uiso 1 1 calc R U . . .
C14 C 0.6053(5) 0.2042(7) 0.2364(7) 0.045(2) Uani 1 1 d . . . . .
H21 H 0.6065 0.1713 0.2857 0.054 Uiso 1 1 calc R U . . .
H19 H 0.5953 0.2583 0.2466 0.054 Uiso 1 1 calc R U . . .
H20 H 0.5708 0.1848 0.1819 0.054 Uiso 1 1 calc R U . . .
C15 C 0.6932(5) 0.1177(7) 0.2200(8) 0.043(2) Uani 1 1 d . . . . .
H23 H 0.6924 0.0867 0.2697 0.052 Uiso 1 1 calc R U . . .
H22 H 0.6621 0.0951 0.1649 0.052 Uiso 1 1 calc R U . . .
H24 H 0.7383 0.1173 0.2201 0.052 Uiso 1 1 calc R U . . .
C16 C 0.6117(4) 0.3335(5) -0.0711(6) 0.034(2) Uani 1 1 d . . . . .
H25 H 0.6382 0.3773 -0.0816 0.041 Uiso 1 1 calc R U . . .
C17 C 0.6085(7) 0.2694(8) -0.1337(7) 0.057(3) Uani 1 1 d . . . . .
H26 H 0.5856 0.2882 -0.1941 0.068 Uiso 1 1 calc R U . . .
H28 H 0.6538 0.2529 -0.1250 0.068 Uiso 1 1 calc R U . . .
H27 H 0.5840 0.2249 -0.1233 0.068 Uiso 1 1 calc R U . . .
C18 C 0.5420(5) 0.3648(9) -0.0868(8) 0.059(3) Uani 1 1 d . . . . .
H31 H 0.5455 0.4069 -0.0448 0.070 Uiso 1 1 calc R U . . .
H29 H 0.5214 0.3852 -0.1468 0.070 Uiso 1 1 calc R U . . .
H30 H 0.5145 0.3224 -0.0788 0.070 Uiso 1 1 calc R U . . .
C19 C 0.9149(4) 0.2604(6) 0.1255(5) 0.0310(17) Uani 1 1 d . . . . .
C20 C 0.9024(4) 0.2617(6) 0.0365(6) 0.0340(18) Uani 1 1 d . . . . .
H32 H 0.9302 0.2415 0.0088 0.041 Uiso 1 1 calc R U . . .
C21 C 0.8422(4) 0.2981(5) -0.0036(5) 0.030(2) Uani 1 1 d . . . . .
C22 C 0.9768(4) 0.2293(6) 0.1985(5) 0.0340(19) Uani 1 1 d . . . . .
H33 H 0.9661 0.2186 0.2513 0.041 Uiso 1 1 calc R U . . .
C23 C 1.0303(5) 0.2932(6) 0.2217(7) 0.041(2) Uani 1 1 d . . . . .
H36 H 1.0130 0.3414 0.2372 0.050 Uiso 1 1 calc R U . . .
H35 H 1.0698 0.2760 0.2718 0.050 Uiso 1 1 calc R U . . .
H34 H 1.0423 0.3029 0.1710 0.050 Uiso 1 1 calc R U . . .
C24 C 1.0042(5) 0.1562(7) 0.1751(7) 0.042(2) Uani 1 1 d . . . . .
H39 H 1.0440 0.1397 0.2251 0.050 Uiso 1 1 calc R U . . .
H37 H 0.9706 0.1147 0.1604 0.050 Uiso 1 1 calc R U . . .
H38 H 1.0160 0.1663 0.1243 0.050 Uiso 1 1 calc R U . . .
C25 C 0.8049(4) 0.3193(11) -0.0992(5) 0.043(2) Uani 1 1 d . . . . .
H40 H 0.7564 0.3219 -0.1103 0.052 Uiso 1 1 calc R U . . .
C26 C 0.8144(6) 0.2561(9) -0.1582(8) 0.053(3) Uani 1 1 d . . . . .
H41 H 0.8006 0.2055 -0.1430 0.064 Uiso 1 1 calc R U . . .
H43 H 0.7872 0.2685 -0.2197 0.064 Uiso 1 1 calc R U . . .
H42 H 0.8614 0.2537 -0.1501 0.064 Uiso 1 1 calc R U . . .
C27 C 0.8257(7) 0.3986(8) -0.1208(8) 0.051(3) Uani 1 1 d . . . . .
H45 H 0.8006 0.4104 -0.1830 0.062 Uiso 1 1 calc R U . . .
H46 H 0.8165 0.4387 -0.0844 0.062 Uiso 1 1 calc R U . . .
H44 H 0.8734 0.3980 -0.1088 0.062 Uiso 1 1 calc R U . . .
C28 C 0.8408(4) 0.1750(5) 0.4312(5) 0.0301(17) Uani 1 1 d . . . . .
C29 C 0.8643(5) 0.1039(6) 0.4144(6) 0.0362(19) Uani 1 1 d . . . . .
H47 H 0.8723 0.0579 0.4493 0.043 Uiso 1 1 calc R U . . .
C30 C 0.8736(5) 0.1131(6) 0.3367(6) 0.0306(19) Uani 1 1 d . . . . .
C31 C 0.8218(6) 0.2008(7) 0.5056(8) 0.037(2) Uani 1 1 d . . . . .
H48 H 0.8442 0.2522 0.5267 0.045 Uiso 1 1 calc R U . . .
C32 C 0.7471(6) 0.2150(11) 0.4753(8) 0.058(4) Uani 1 1 d . . . . .
H51 H 0.7366 0.2317 0.5254 0.070 Uiso 1 1 calc R U . . .
H49 H 0.7336 0.2560 0.4302 0.070 Uiso 1 1 calc R U . . .
H50 H 0.7230 0.1666 0.4507 0.070 Uiso 1 1 calc R U . . .
C33 C 0.8473(8) 0.1449(9) 0.5828(8) 0.057(3) Uani 1 1 d . . . . .
H53 H 0.8339 0.1636 0.6298 0.069 Uiso 1 1 calc R U . . .
H52 H 0.8285 0.0927 0.5639 0.069 Uiso 1 1 calc R U . . .
H54 H 0.8960 0.1422 0.6045 0.069 Uiso 1 1 calc R U . . .
C34 C 0.8995(6) 0.0560(6) 0.2876(7) 0.041(2) Uani 1 1 d . . . . .
H55 H 0.9013 0.0833 0.2349 0.049 Uiso 1 1 calc R U . . .
C35 C 0.9709(7) 0.0309(11) 0.3467(13) 0.080(5) Uani 1 1 d . . . . .
H58 H 0.9991 0.0774 0.3663 0.096 Uiso 1 1 calc R U . . .
H56 H 0.9700 0.0026 0.3980 0.096 Uiso 1 1 calc R U . . .
H57 H 0.9888 -0.0033 0.3134 0.096 Uiso 1 1 calc R U . . .
C36 C 0.8554(7) -0.0144(7) 0.2568(9) 0.056(3) Uani 1 1 d . . . . .
H61 H 0.8740 -0.0499 0.2254 0.067 Uiso 1 1 calc R U . . .
H60 H 0.8526 -0.0416 0.3077 0.067 Uiso 1 1 calc R U . . .
H59 H 0.8108 0.0022 0.2174 0.067 Uiso 1 1 calc R U . . .
C37 C 0.8146(6) 0.4226(6) 0.4996(7) 0.032(2) Uani 1 1 d . . . . .
C38 C 0.7485(5) 0.4373(7) 0.4509(7) 0.041(2) Uani 1 1 d . . . . .
H63 H 0.7170 0.4578 0.4723 0.049 Uiso 1 1 calc R U . . .
C39 C 0.7362(5) 0.4163(5) 0.3640(6) 0.0341(18) Uani 1 1 d . . . . .
C40 C 0.8585(5) 0.4345(7) 0.5944(6) 0.042(2) Uani 1 1 d . . . . .
H64 H 0.8970 0.3977 0.6088 0.051 Uiso 1 1 calc R U . . .
C41 C 0.8217(8) 0.4142(12) 0.6537(8) 0.072(4) Uani 1 1 d . . . . .
H65 H 0.8044 0.3607 0.6413 0.087 Uiso 1 1 calc R U . . .
H67 H 0.8524 0.4181 0.7153 0.087 Uiso 1 1 calc R U . . .
H66 H 0.7847 0.4508 0.6427 0.087 Uiso 1 1 calc R U . . .
C42 C 0.8856(9) 0.5150(10) 0.6110(10) 0.072(4) Uani 1 1 d . . . . .
H69 H 0.9141 0.5207 0.6734 0.087 Uiso 1 1 calc R U . . .
H70 H 0.9119 0.5250 0.5753 0.087 Uiso 1 1 calc R U . . .
H68 H 0.8488 0.5526 0.5953 0.087 Uiso 1 1 calc R U . . .
C43 C 0.6728(5) 0.4209(8) 0.2842(7) 0.051(3) Uani 1 1 d . . . . .
H71 H 0.6698 0.3737 0.2470 0.061 Uiso 1 1 calc R U . . .
C44 C 0.6135(6) 0.4197(10) 0.3135(9) 0.065(4) Uani 1 1 d . . . . .
H72 H 0.5718 0.4227 0.2617 0.078 Uiso 1 1 calc R U . . .
H73 H 0.6144 0.3711 0.3455 0.078 Uiso 1 1 calc R U . . .
H74 H 0.6166 0.4646 0.3519 0.078 Uiso 1 1 calc R U . . .
C45 C 0.6684(7) 0.4936(12) 0.2291(8) 0.065(5) Uani 1 1 d . . . . .
H75 H 0.6260 0.4934 0.1781 0.079 Uiso 1 1 calc R U . . .
H76 H 0.6708 0.5404 0.2647 0.079 Uiso 1 1 calc R U . . .
H77 H 0.7054 0.4939 0.2091 0.079 Uiso 1 1 calc R U . . .
C46 C 0.9514(17) 0.512(2) 0.113(2) 0.072(8) Uani 0.5 1 d D U P A 1
H78 H 0.9533 0.4688 0.1523 0.087 Uiso 0.5 1 calc R U P A 1
H80 H 0.9660 0.5606 0.1472 0.087 Uiso 0.5 1 calc R U P A 1
H79 H 0.9056 0.5189 0.0702 0.087 Uiso 0.5 1 calc R U P A 1
C50 C 1.0369(17) 0.4725(16) -0.1006(19) 0.063(7) Uani 0.5 1 d D U P B 2
H89 H 1.0703 0.4701 -0.1268 0.075 Uiso 0.5 1 calc R U P B 2
H87 H 1.0409 0.4262 -0.0637 0.075 Uiso 0.5 1 calc R U P B 2
H88 H 0.9923 0.4740 -0.1473 0.075 Uiso 0.5 1 calc R U P B 2
C47 C 0.9974(12) 0.4951(13) 0.0639(16) 0.055(5) Uani 0.5 1 d D U P A 1
H82 H 1.0431 0.4870 0.1080 0.066 Uiso 0.5 1 calc R U P A 1
H81 H 0.9829 0.4454 0.0312 0.066 Uiso 0.5 1 calc R U P A 1
C49 C 1.0478(12) 0.5458(14) -0.0446(16) 0.055(5) Uani 0.5 1 d D U P B 2
H86 H 1.0935 0.5442 0.0009 0.065 Uiso 0.5 1 calc R U P B 2
H85 H 1.0450 0.5918 -0.0824 0.065 Uiso 0.5 1 calc R U P B 2
C48 C 1.0000 0.5576(10) 0.0000 0.056(4) Uani 1 2 d DS TU P . .
H84 H 1.0405 0.5905 0.0229 0.067 Uiso 0.5 1 calc R U P A 1
H83 H 0.9595 0.5905 -0.0229 0.067 Uiso 0.5 1 calc R U P A 1
B B 0.7618(5) 0.3734(5) 0.0518(5) 0.0261(17) Uani 1 1 d . . . . .
H1 H 0.7404 0.3909 -0.0107 0.031 Uiso 1 1 calc R U . . .
N11 N 0.7842(3) 0.4471(4) 0.1099(5) 0.0268(13) Uani 1 1 d . . . . .
N12 N 0.8221(4) 0.4436(4) 0.1984(5) 0.0283(14) Uani 1 1 d . . . . .
N21 N 0.7098(3) 0.3265(5) 0.0741(4) 0.0260(16) Uani 1 1 d . . . . .
N22 N 0.7270(3) 0.2921(4) 0.1558(4) 0.0229(13) Uani 1 1 d . . . . .
N31 N 0.8217(3) 0.3229(6) 0.0605(4) 0.0272(14) Uani 1 1 d . . . . .
N32 N 0.8662(3) 0.2968(4) 0.1409(4) 0.0248(15) Uani 1 1 d . . . . .
N41 N 0.8572(4) 0.1860(4) 0.3066(5) 0.0285(14) Uani 1 1 d . . . . .
N42 N 0.8362(4) 0.2252(4) 0.3648(4) 0.0273(14) Uani 1 1 d . . . . .
N52 N 0.7932(4) 0.3904(4) 0.3586(5) 0.0293(14) Uani 1 1 d . . . . .
N51 N 0.8397(4) 0.3943(5) 0.4427(5) 0.0299(15) Uani 1 1 d . . . . .
H62 H 0.8815 0.3798 0.4578 0.036 Uiso 1 1 calc R U . . .
S1 S 0.95920(11) 0.36827(13) 0.37025(13) 0.0318(4) Uani 1 1 d . . . . .
S2 S 1.00921(11) 0.27289(14) 0.44368(15) 0.0344(5) Uani 1 1 d . . . . .
Yb Yb 0.83707(2) 0.31555(3) 0.26640(2) 0.02267(13) Uani 1 1 d . . . . .
C51 C 0.617(4) 0.314(3) 0.556(4) 0.158(14) Uani 0.5 1 d D U P C .
H92 H 0.6600 0.3039 0.5512 0.189 Uiso 0.5 1 calc R U P . .
H91 H 0.6078 0.3701 0.5501 0.189 Uiso 0.5 1 calc R U P . .
H90 H 0.6188 0.2955 0.6129 0.189 Uiso 0.5 1 calc R U P . .
C53A C 0.5000 0.293(4) 0.5000 0.27(2) Uani 0.5 2 d DS TU P C 3
H95A H 0.4930 0.2493 0.5354 0.324 Uiso 0.25 1 calc R U P C 3
H96A H 0.5133 0.3386 0.5395 0.324 Uiso 0.25 1 calc R U P C 3
C53B C 0.5000 0.293(4) 0.5000 0.27(2) Uani 0.5 2 d DS TU P D 4
H95B H 0.5070 0.2493 0.4646 0.324 Uiso 0.25 1 calc R U P D 4
H96B H 0.4867 0.3386 0.4605 0.324 Uiso 0.25 1 calc R U P D 4
C52 C 0.562(3) 0.270(4) 0.482(6) 0.26(3) Uani 0.5 1 d D U P . .
H93 H 0.5582 0.2880 0.4231 0.312 Uiso 0.5 1 calc R U P C 3
H94 H 0.5693 0.2127 0.4864 0.312 Uiso 0.5 1 calc R U P C 3
C55 C 0.399(6) 0.351(4) 0.489(8) 0.27(3) Uani 0.5 1 d D U P C .
H100 H 0.3537 0.3669 0.4533 0.328 Uiso 0.5 1 calc R U P . .
H99 H 0.3985 0.3134 0.5341 0.328 Uiso 0.5 1 calc R U P . .
H101 H 0.4255 0.3969 0.5183 0.328 Uiso 0.5 1 calc R U P . .
C54 C 0.431(3) 0.312(6) 0.431(5) 0.27(3) Uani 0.5 1 d D U P . .
H98 H 0.4066 0.2645 0.4019 0.329 Uiso 0.5 1 calc R U P C 3
H97 H 0.4337 0.3488 0.3860 0.329 Uiso 0.5 1 calc R U P C 3
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
N12 C1 C2 110.7(8) . .
N12 C1 C7 124.3(9) . .
C2 C1 C7 125.0(9) . .
C3 C2 C1 105.5(8) . .
C2 C3 N11 108.0(8) . .
C2 C3 C4 128.4(8) . .
N11 C3 C4 123.2(8) . .
C3 C4 C5 109.5(8) . .
C3 C4 C6 110.7(8) . .
C5 C4 C6 111.8(8) . .
C8 C7 C1 111.6(11) . .
C8 C7 C9 110.7(11) . .
C1 C7 C9 111.5(10) . .
N22 C10 C11 109.2(7) . .
N22 C10 C13 123.1(8) . .
C11 C10 C13 127.6(8) . .
C12 C11 C10 107.1(7) . .
N21 C12 C11 107.5(8) . .
N21 C12 C16 124.2(8) . .
C11 C12 C16 128.2(8) . .
C10 C13 C15 111.2(8) . .
C10 C13 C14 111.4(8) . .
C15 C13 C14 111.3(9) . .
C17 C16 C12 111.1(8) . .
C17 C16 C18 111.1(10) . .
C12 C16 C18 110.7(8) . .
N32 C19 C20 110.2(7) . .
N32 C19 C22 122.8(7) . .
C20 C19 C22 126.7(8) . .
C21 C20 C19 106.2(7) . .
N31 C21 C20 107.8(7) . .
N31 C21 C25 121.9(8) . .
C20 C21 C25 130.0(7) . .
C24 C22 C19 114.1(8) . .
C24 C22 C23 108.6(7) . .
C19 C22 C23 107.9(8) . .
C27 C25 C21 111.7(10) . .
C27 C25 C26 111.0(9) . .
C21 C25 C26 110.2(12) . .
N42 C28 C29 108.0(8) . .
N42 C28 C31 120.9(9) . .
C29 C28 C31 131.2(9) . .
C30 C29 C28 106.4(8) . .
N41 C30 C29 109.8(8) . .
N41 C30 C34 120.3(8) . .
C29 C30 C34 129.9(9) . .
C28 C31 C33 111.9(10) . .
C28 C31 C32 111.8(9) . .
C33 C31 C32 112.1(11) . .
C36 C34 C30 112.2(9) . .
C36 C34 C35 110.3(11) . .
C30 C34 C35 109.5(10) . .
N51 C37 C38 105.8(9) . .
N51 C37 C40 120.5(9) . .
C38 C37 C40 133.7(10) . .
C37 C38 C39 107.3(8) . .
N52 C39 C38 109.4(8) . .
N52 C39 C43 121.2(8) . .
C38 C39 C43 129.4(9) . .
C42 C40 C37 111.6(10) . .
C42 C40 C41 111.2(12) . .
C37 C40 C41 110.8(11) . .
C39 C43 C45 113.1(11) . .
C39 C43 C44 108.9(10) . .
C45 C43 C44 109.2(11) . .
C48 C47 C46 116(2) . .
C48 C49 C50 116(2) . .
C49 C48 C49 165(2) 2_755 .
C47 C48 C47 90(2) . 2_755
N31 B N21 111.3(7) . .
N31 B N11 110.4(7) . .
N21 B N11 111.3(7) . .
N12 N11 C3 109.6(7) . .
N12 N11 B 122.8(6) . .
C3 N11 B 127.5(7) . .
C1 N12 N11 106.3(7) . .
C1 N12 Yb 136.5(6) . .
N11 N12 Yb 116.7(5) . .
C12 N21 N22 109.9(7) . .
C12 N21 B 129.8(7) . .
N22 N21 B 120.2(6) . .
C10 N22 N21 106.3(6) . .
C10 N22 Yb 134.8(5) . .
N21 N22 Yb 118.9(5) . .
C21 N31 N32 109.0(7) . .
C21 N31 B 128.8(7) . .
N32 N31 B 122.1(6) . .
C19 N32 N31 106.5(6) . .
C19 N32 Yb 135.7(5) . .
N31 N32 Yb 117.6(5) . .
C30 N41 N42 107.8(7) . .
C30 N41 Yb 174.6(7) . .
N42 N41 Yb 69.9(4) . .
C28 N42 N41 108.1(7) . .
C28 N42 Yb 173.8(6) . .
N41 N42 Yb 74.7(4) . .
C39 N52 N51 104.9(7) . .
C39 N52 Yb 143.1(6) . .
N51 N52 Yb 110.0(5) . .
C37 N51 N52 112.6(8) . .
S2 S1 Yb 105.99(11) . .
S2 S2 S1 106.75(12) 2_756 .
N42 Yb N41 35.4(3) . .
N42 Yb N32 127.4(2) . .
N41 Yb N32 92.0(2) . .
N42 Yb N22 98.6(2) . .
N41 Yb N22 94.7(2) . .
N32 Yb N22 80.9(2) . .
N42 Yb N12 156.7(3) . .
N41 Yb N12 167.9(3) . .
N32 Yb N12 75.8(2) . .
N22 Yb N12 83.3(2) . .
N42 Yb N52 78.3(3) . .
N41 Yb N52 113.6(2) . .
N32 Yb N52 154.0(2) . .
N22 Yb N52 92.6(2) . .
N12 Yb N52 78.5(2) . .
N42 Yb S1 92.9(2) . .
N41 Yb S1 96.08(19) . .
N32 Yb S1 93.97(16) . .
N22 Yb S1 168.23(16) . .
N12 Yb S1 85.22(18) . .
N52 Yb S1 87.45(19) . .
C54 C53A C52 126(6) . .
C54 C53B C52 126(6) 2_656 2_656
C53A C52 C51 102(5) . .
C53A C54 C55 100(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N12 1.339(12) .
C1 C2 1.404(13) .
C1 C7 1.499(14) .
C2 C3 1.372(14) .
C3 N11 1.374(11) .
C3 C4 1.508(12) .
C4 C5 1.512(15) .
C4 C6 1.522(13) .
C7 C8 1.491(19) .
C7 C9 1.540(19) .
C10 N22 1.346(11) .
C10 C11 1.396(12) .
C10 C13 1.510(11) .
C11 C12 1.365(13) .
C12 N21 1.355(11) .
C12 C16 1.499(12) .
C13 C15 1.514(16) .
C13 C14 1.527(13) .
C16 C17 1.488(15) .
C16 C18 1.534(14) .
C19 N32 1.334(11) .
C19 C20 1.387(12) .
C19 C22 1.516(11) .
C20 C21 1.368(12) .
C21 N31 1.362(10) .
C21 C25 1.513(12) .
C22 C24 1.496(14) .
C22 C23 1.533(14) .
C25 C27 1.51(2) .
C25 C26 1.520(18) .
C28 N42 1.364(11) .
C28 C29 1.388(13) .
C28 C31 1.503(14) .
C29 C30 1.380(14) .
C30 N41 1.336(12) .
C30 C34 1.508(13) .
C31 C33 1.515(17) .
C31 C32 1.524(17) .
C34 C36 1.501(17) .
C34 C35 1.543(18) .
C37 N51 1.345(12) .
C37 C38 1.373(15) .
C37 C40 1.499(15) .
C38 C39 1.398(13) .
C39 N52 1.352(12) .
C39 C43 1.499(14) .
C40 C42 1.48(2) .
C40 C41 1.523(17) .
C43 C45 1.52(2) .
C43 C44 1.540(17) .
C46 C47 1.54(2) .
C50 C49 1.52(2) .
C47 C48 1.52(2) .
C49 C48 1.501(19) .
C48 C49 1.501(19) 2_755
C48 C47 1.52(2) 2_755
B N31 1.524(12) .
B N21 1.541(11) .
B N11 1.543(11) .
N11 N12 1.373(10) .
N12 Yb 2.423(7) .
N21 N22 1.382(9) .
N22 Yb 2.421(7) .
N31 N32 1.380(9) .
N32 Yb 2.406(6) .
N41 N42 1.383(10) .
N41 Yb 2.304(7) .
N42 Yb 2.244(7) .
N52 N51 1.367(11) .
N52 Yb 2.443(7) .
S1 S2 2.072(3) .
S1 Yb 2.703(2) .
S2 S2 2.044(5) 2_756
C51 C52 1.54(3) .
C53A C54 1.53(2) .
C53A C52 1.53(2) .
C53B C54 1.53(2) 2_656
C53B C52 1.53(2) 2_656
C55 C54 1.53(3) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_4
N12 C1 C2 C3 0.2(12) .
C7 C1 C2 C3 178.7(11) .
C1 C2 C3 N11 0.0(11) .
C1 C2 C3 C4 172.9(10) .
C2 C3 C4 C5 -94.5(12) .
N11 C3 C4 C5 77.4(11) .
C2 C3 C4 C6 29.2(15) .
N11 C3 C4 C6 -158.8(9) .
N12 C1 C7 C8 115.6(12) .
C2 C1 C7 C8 -62.8(15) .
N12 C1 C7 C9 -120.0(12) .
C2 C1 C7 C9 61.7(15) .
N22 C10 C11 C12 -0.1(11) .
C13 C10 C11 C12 -177.0(9) .
C10 C11 C12 N21 0.3(11) .
C10 C11 C12 C16 179.2(9) .
N22 C10 C13 C15 -91.3(10) .
C11 C10 C13 C15 85.1(11) .
N22 C10 C13 C14 143.8(9) .
C11 C10 C13 C14 -39.7(14) .
N21 C12 C16 C17 103.5(12) .
C11 C12 C16 C17 -75.2(13) .
N21 C12 C16 C18 -132.5(11) .
C11 C12 C16 C18 48.9(14) .
N32 C19 C20 C21 -2.4(11) .
C22 C19 C20 C21 -177.2(9) .
C19 C20 C21 N31 4.3(11) .
C19 C20 C21 C25 177.0(12) .
N32 C19 C22 C24 146.7(9) .
C20 C19 C22 C24 -39.1(14) .
N32 C19 C22 C23 -92.6(10) .
C20 C19 C22 C23 81.7(12) .
N31 C21 C25 C27 84.6(10) .
C20 C21 C25 C27 -87.2(14) .
N31 C21 C25 C26 -151.5(9) .
C20 C21 C25 C26 36.8(16) .
N42 C28 C29 C30 0.1(10) .
C31 C28 C29 C30 -179.9(9) .
C28 C29 C30 N41 0.3(11) .
C28 C29 C30 C34 178.7(10) .
N42 C28 C31 C33 -164.9(10) .
C29 C28 C31 C33 15.2(16) .
N42 C28 C31 C32 68.3(14) .
C29 C28 C31 C32 -111.6(13) .
N41 C30 C34 C36 -118.9(11) .
C29 C30 C34 C36 62.9(15) .
N41 C30 C34 C35 118.2(12) .
C29 C30 C34 C35 -60.0(16) .
N51 C37 C38 C39 0.1(13) .
C40 C37 C38 C39 177.7(12) .
C37 C38 C39 N52 -0.8(13) .
C37 C38 C39 C43 -179.6(12) .
N51 C37 C40 C42 92.7(13) .
C38 C37 C40 C42 -84.7(17) .
N51 C37 C40 C41 -142.8(12) .
C38 C37 C40 C41 39.9(19) .
N52 C39 C43 C45 -80.8(13) .
C38 C39 C43 C45 97.9(15) .
N52 C39 C43 C44 157.6(11) .
C38 C39 C43 C44 -23.7(18) .
C50 C49 C48 C49 31(2) 2_755
C46 C47 C48 C47 -141(3) 2_755
C2 C3 N11 N12 -0.2(10) .
C4 C3 N11 N12 -173.6(8) .
C2 C3 N11 B -176.0(8) .
C4 C3 N11 B 10.6(14) .
N31 B N11 N12 -54.8(9) .
N21 B N11 N12 69.3(10) .
N31 B N11 C3 120.5(9) .
N21 B N11 C3 -115.4(9) .
C2 C1 N12 N11 -0.3(11) .
C7 C1 N12 N11 -178.9(10) .
C2 C1 N12 Yb -171.7(7) .
C7 C1 N12 Yb 9.7(16) .
C3 N11 N12 C1 0.3(10) .
B N11 N12 C1 176.3(8) .
C3 N11 N12 Yb 173.7(6) .
B N11 N12 Yb -10.2(9) .
C11 C12 N21 N22 -0.4(11) .
C16 C12 N21 N22 -179.3(8) .
C11 C12 N21 B 174.8(8) .
C16 C12 N21 B -4.1(17) .
N31 B N21 C12 -116.0(11) .
N11 B N21 C12 120.4(10) .
N31 B N21 N22 58.8(9) .
N11 B N21 N22 -64.8(10) .
C11 C10 N22 N21 -0.1(9) .
C13 C10 N22 N21 176.9(8) .
C11 C10 N22 Yb 179.5(6) .
C13 C10 N22 Yb -3.5(12) .
C12 N21 N22 C10 0.3(9) .
B N21 N22 C10 -175.4(7) .
C12 N21 N22 Yb -179.4(6) .
B N21 N22 Yb 4.9(9) .
C20 C21 N31 N32 -4.8(10) .
C25 C21 N31 N32 -178.1(10) .
C20 C21 N31 B 173.3(9) .
C25 C21 N31 B -0.1(16) .
N21 B N31 C21 113.1(10) .
N11 B N31 C21 -122.8(9) .
N21 B N31 N32 -69.1(10) .
N11 B N31 N32 55.0(10) .
C20 C19 N32 N31 -0.5(10) .
C22 C19 N32 N31 174.6(9) .
C20 C19 N32 Yb 173.4(6) .
C22 C19 N32 Yb -11.5(14) .
C21 N31 N32 C19 3.3(10) .
B N31 N32 C19 -174.9(8) .
C21 N31 N32 Yb -172.0(5) .
B N31 N32 Yb 9.8(10) .
C29 C30 N41 N42 -0.6(11) .
C34 C30 N41 N42 -179.1(8) .
C29 C28 N42 N41 -0.5(10) .
C31 C28 N42 N41 179.6(8) .
C30 N41 N42 C28 0.6(10) .
Yb N41 N42 C28 -174.2(7) .
C30 N41 N42 Yb 174.9(7) .
C38 C39 N52 N51 1.1(11) .
C43 C39 N52 N51 -180.0(10) .
C38 C39 N52 Yb 162.1(8) .
C43 C39 N52 Yb -19.0(17) .
C38 C37 N51 N52 0.6(12) .
C40 C37 N51 N52 -177.4(9) .
C39 N52 N51 C37 -1.0(11) .
Yb N52 N51 C37 -169.0(7) .
C54 C53A C52 C51 140(7) .
C52 C53A C54 C55 -165(7) .
