#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/20/2222094.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2222094
loop_
_publ_author_name
'Saliu, Kuburat O.'
'Takats, Josef'
'Ferguson, Michael J.'
_publ_section_title
;Bis[tris(3-tert-butyl-5-methylpyrazol-1-yl)hydridoborato]ytterbium(II)
 toluene solvate
;
_journal_coeditor_code           LH2812
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m643
_journal_page_last               m644
_journal_paper_doi               10.1107/S1600536809017152
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Yb (C24 H40 B N6)2] , C7 H8'
_chemical_formula_moiety         'C48 H80 B2 N12 Yb , C7 H8'
_chemical_formula_sum            'C55 H88 B2 N12 Yb'
_chemical_formula_weight         1112.03
_chemical_name_systematic
;
Bis[tris(3-tert-butyl-5-methylpyrazol-1-yl)hydridoborato]ytterbium(II)
toluene solvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                96.1072(19)
_cell_angle_beta                 96.1001(18)
_cell_angle_gamma                98.9737(19)
_cell_formula_units_Z            2
_cell_length_a                   11.8621(17)
_cell_length_b                   12.1587(17)
_cell_length_c                   20.650(3)
_cell_measurement_reflns_used    6598
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.23
_cell_volume                     2902.2(7)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type
'Bruker PLATFORM diffractometer with SMART 1000 CCD area-detector'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_sigmaI/netI    0.0405
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            24467
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         1.71
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.656
_exptl_absorpt_correction_T_max  0.8012
_exptl_absorpt_correction_T_min  0.5643
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(SHELXTL; Sheldrick, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1164
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.908
_refine_diff_density_min         -1.741
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     669
_refine_ls_number_reflns         13091
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0352
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0559P)²+1.1666P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0925
_refine_ls_wR_factor_ref         0.0960
_reflns_number_gt                11816
_reflns_number_total             13091
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            lh2812.cif
_cod_data_source_block           I
_cod_original_cell_volume        2902.1(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2222094
_cod_database_fobs_code          2222094
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb Yb 0.234066(10) 0.515202(10) 0.265241(5) 0.02764(5) Uani d . 1 . .
N N11 0.3907(2) 0.6798(2) 0.38158(12) 0.0297(5) Uani d . 1 . .
N N12 0.2745(2) 0.6378(2) 0.37444(13) 0.0336(5) Uani d . 1 . .
N N21 0.4464(2) 0.4848(2) 0.37392(12) 0.0298(5) Uani d . 1 . .
N N22 0.3382(2) 0.4220(2) 0.35293(12) 0.0284(5) Uani d . 1 . .
N N31 0.5013(2) 0.6172(2) 0.28709(12) 0.0292(5) Uani d . 1 . .
N N32 0.4151(2) 0.6195(2) 0.23690(12) 0.0298(5) Uani d . 1 . .
N N41 0.1149(2) 0.3613(2) 0.14689(12) 0.0285(5) Uani d . 1 . .
N N42 0.2164(2) 0.3423(2) 0.18056(12) 0.0295(5) Uani d . 1 . .
N N51 -0.0193(2) 0.4987(2) 0.17664(12) 0.0300(5) Uani d . 1 . .
N N52 0.0614(2) 0.5913(2) 0.20427(12) 0.0301(5) Uani d . 1 . .
N N61 -0.0833(2) 0.2865(2) 0.17723(12) 0.0309(5) Uani d . 1 . .
N N62 -0.0989(2) 0.2068(2) 0.12360(12) 0.0319(5) Uani d . 1 . .
C C13 0.2270(3) 0.7081(3) 0.41270(15) 0.0358(7) Uani d . 1 . .
C C14 0.3108(3) 0.7970(3) 0.44379(16) 0.0401(7) Uani d . 1 . .
H H14 0.2993 0.8586 0.4732 0.048 Uiso calc R 1 . .
C C15 0.4133(3) 0.7774(3) 0.42319(14) 0.0333(6) Uani d . 1 . .
C C16 0.5295(3) 0.8479(3) 0.43985(18) 0.0443(8) Uani d . 1 . .
H H16A 0.5523 0.8812 0.4010 0.053 Uiso calc R 1 . .
H H16B 0.5853 0.8012 0.4542 0.053 Uiso calc R 1 . .
H H16C 0.5273 0.9078 0.4752 0.053 Uiso calc R 1 . .
C C17 0.1020(3) 0.6831(3) 0.42488(16) 0.0439(8) Uani d . 1 . .
C C18 0.0510(4) 0.7912(5) 0.4291(2) 0.0684(13) Uani d . 1 . .
H H18A -0.0298 0.7743 0.4365 0.082 Uiso calc R 1 . .
H H18B 0.0561 0.8241 0.3880 0.082 Uiso calc R 1 . .
H H18C 0.0940 0.8446 0.4656 0.082 Uiso calc R 1 . .
C C19 0.0306(3) 0.5959(5) 0.3714(2) 0.0634(13) Uani d . 1 . .
H H19A -0.0494 0.5822 0.3807 0.076 Uiso calc R 1 . .
H H19B 0.0617 0.5258 0.3706 0.076 Uiso calc R 1 . .
H H19C 0.0336 0.6239 0.3287 0.076 Uiso calc R 1 . .
C C20 0.0994(3) 0.6359(4) 0.49101(19) 0.0540(10) Uani d . 1 . .
H H20A 0.0197 0.6198 0.5005 0.065 Uiso calc R 1 . .
H H20B 0.1447 0.6912 0.5259 0.065 Uiso calc R 1 . .
H H20C 0.1322 0.5666 0.4888 0.065 Uiso calc R 1 . .
C C23 0.3343(3) 0.3281(3) 0.38186(15) 0.0342(6) Uani d . 1 A .
C C24 0.4389(3) 0.3287(3) 0.42021(17) 0.0406(7) Uani d . 1 . .
H H24 0.4587 0.2717 0.4452 0.049 Uiso calc R 1 . .
C C25 0.5073(3) 0.4286(3) 0.41436(16) 0.0365(7) Uani d . 1 . .
C C26 0.6280(3) 0.4703(3) 0.44679(19) 0.0484(9) Uani d . 1 . .
H H26A 0.6471 0.4230 0.4805 0.058 Uiso calc R 1 . .
H H26B 0.6343 0.5479 0.4671 0.058 Uiso calc R 1 . .
H H26C 0.6815 0.4672 0.4139 0.058 Uiso calc R 1 . .
C C27 0.2263(3) 0.2412(3) 0.37726(17) 0.0412(7) Uani d . 1 . .
C C28A 0.1367(6) 0.2548(6) 0.3271(3) 0.0577(17) Uani d P 0.65 A 1
H H28A 0.1684 0.2600 0.2854 0.069 Uiso calc PR 0.65 A 1
H H28B 0.1066 0.3234 0.3398 0.069 Uiso calc PR 0.65 A 1
H H28C 0.0745 0.1900 0.3221 0.069 Uiso calc PR 0.65 A 1
C C29A 0.2611(6) 0.1207(5) 0.3635(4) 0.0610(17) Uani d P 0.65 A 1
H H29A 0.3170 0.1097 0.3997 0.073 Uiso calc PR 0.65 A 1
H H29B 0.2953 0.1152 0.3224 0.073 Uiso calc PR 0.65 A 1
H H29C 0.1924 0.0630 0.3600 0.073 Uiso calc PR 0.65 A 1
C C30A 0.1861(6) 0.2466(7) 0.4457(3) 0.0609(17) Uani d P 0.65 A 1
H H30A 0.2526 0.2525 0.4791 0.073 Uiso calc PR 0.65 A 1
H H30B 0.1315 0.1784 0.4483 0.073 Uiso calc PR 0.65 A 1
H H30C 0.1486 0.3123 0.4532 0.073 Uiso calc PR 0.65 A 1
C C28B 0.1896(12) 0.1808(11) 0.3063(6) 0.060(3) Uani d P 0.35 A 2
H H28D 0.1921 0.2365 0.2753 0.072 Uiso calc PR 0.35 A 2
H H28E 0.1111 0.1389 0.3029 0.072 Uiso calc PR 0.35 A 2
H H28F 0.2423 0.1288 0.2959 0.072 Uiso calc PR 0.35 A 2
C C29B 0.2290(12) 0.1627(12) 0.4256(7) 0.067(4) Uani d P 0.35 A 2
H H29D 0.1562 0.1098 0.4192 0.080 Uiso calc PR 0.35 A 2
H H29E 0.2400 0.2040 0.4698 0.080 Uiso calc PR 0.35 A 2
H H29F 0.2927 0.1212 0.4203 0.080 Uiso calc PR 0.35 A 2
C C30B 0.1189(10) 0.3114(11) 0.3882(7) 0.057(3) Uani d P 0.35 A 2
H H30D 0.1209 0.3704 0.3594 0.069 Uiso calc PR 0.35 A 2
H H30E 0.1271 0.3453 0.4341 0.069 Uiso calc PR 0.35 A 2
H H30F 0.0455 0.2597 0.3778 0.069 Uiso calc PR 0.35 A 2
C C33 0.4685(3) 0.6383(3) 0.18325(15) 0.0335(6) Uani d . 1 . .
C C34 0.5866(3) 0.6460(3) 0.19885(16) 0.0397(7) Uani d . 1 . .
H H34 0.6434 0.6581 0.1700 0.048 Uiso calc R 1 . .
C C35 0.6052(3) 0.6327(3) 0.26406(16) 0.0354(7) Uani d . 1 . .
C C36 0.7174(3) 0.6337(4) 0.3053(2) 0.0513(9) Uani d . 1 . .
H H36A 0.7164 0.5616 0.3226 0.062 Uiso calc R 1 . .
H H36B 0.7287 0.6943 0.3419 0.062 Uiso calc R 1 . .
H H36C 0.7804 0.6458 0.2784 0.062 Uiso calc R 1 . .
C C37 0.4057(3) 0.6577(3) 0.11836(16) 0.0392(7) Uani d . 1 . .
C C38 0.2797(3) 0.6037(3) 0.10966(16) 0.0425(8) Uani d . 1 . .
H H38A 0.2425 0.6172 0.0672 0.051 Uiso calc R 1 . .
H H38B 0.2416 0.6363 0.1451 0.051 Uiso calc R 1 . .
H H38C 0.2738 0.5227 0.1111 0.051 Uiso calc R 1 . .
C C39 0.4161(4) 0.7848(4) 0.1163(2) 0.0567(10) Uani d . 1 . .
H H39A 0.3771 0.7988 0.0745 0.068 Uiso calc R 1 . .
H H39B 0.4975 0.8187 0.1206 0.068 Uiso calc R 1 . .
H H39C 0.3803 0.8181 0.1526 0.068 Uiso calc R 1 . .
C C40 0.4633(4) 0.6068(5) 0.06140(19) 0.0675(13) Uani d . 1 . .
H H40A 0.4234 0.6192 0.0195 0.081 Uiso calc R 1 . .
H H40B 0.4592 0.5260 0.0631 0.081 Uiso calc R 1 . .
H H40C 0.5441 0.6428 0.0655 0.081 Uiso calc R 1 . .
C C43 0.2782(3) 0.3039(3) 0.13496(15) 0.0323(6) Uani d . 1 . .
C C44 0.2174(3) 0.2991(3) 0.07203(15) 0.0361(7) Uani d . 1 . .
H H44 0.2417 0.2749 0.0313 0.043 Uiso calc R 1 . .
C C45 0.1162(3) 0.3364(3) 0.08108(14) 0.0330(6) Uani d . 1 . .
C C46 0.0227(3) 0.3551(3) 0.03069(16) 0.0435(8) Uani d . 1 . .
H H46A -0.0443 0.2959 0.0289 0.052 Uiso calc R 1 . .
H H46B 0.0504 0.3532 -0.0124 0.052 Uiso calc R 1 . .
H H46C 0.0008 0.4283 0.0426 0.052 Uiso calc R 1 . .
C C47 0.3911(3) 0.2634(3) 0.15263(16) 0.0367(7) Uani d . 1 . .
C C48 0.3633(4) 0.1369(3) 0.1577(2) 0.0541(9) Uani d . 1 . .
H H48A 0.4348 0.1085 0.1692 0.065 Uiso calc R 1 . .
H H48B 0.3246 0.0973 0.1155 0.065 Uiso calc R 1 . .
H H48C 0.3128 0.1243 0.1918 0.065 Uiso calc R 1 . .
C C49 0.4683(4) 0.2803(4) 0.0987(2) 0.0608(11) Uani d . 1 . .
H H49A 0.5406 0.2536 0.1105 0.073 Uiso calc R 1 . .
H H49B 0.4846 0.3603 0.0936 0.073 Uiso calc R 1 . .
H H49C 0.4292 0.2379 0.0572 0.073 Uiso calc R 1 . .
C C50 0.4547(3) 0.3237(4) 0.2175(2) 0.0537(10) Uani d . 1 . .
H H50A 0.5267 0.2952 0.2271 0.064 Uiso calc R 1 . .
H H50B 0.4066 0.3103 0.2526 0.064 Uiso calc R 1 . .
H H50C 0.4717 0.4044 0.2147 0.064 Uiso calc R 1 . .
C C53 0.0184(3) 0.6813(3) 0.18775(14) 0.0317(6) Uani d . 1 . .
C C54 -0.0897(3) 0.6475(3) 0.15046(16) 0.0367(7) Uani d . 1 . .
H H54 -0.1386 0.6949 0.1330 0.044 Uiso calc R 1 . .
C C55 -0.1110(3) 0.5320(3) 0.14419(15) 0.0342(6) Uani d . 1 . .
C C56 -0.2151(3) 0.4535(3) 0.1098(2) 0.0494(9) Uani d . 1 . .
H H56A -0.2652 0.4285 0.1421 0.059 Uiso calc R 1 . .
H H56B -0.1913 0.3883 0.0863 0.059 Uiso calc R 1 . .
H H56C -0.2571 0.4923 0.0784 0.059 Uiso calc R 1 . .
C C57 0.0799(3) 0.8017(3) 0.20749(16) 0.0386(7) Uani d . 1 . .
C C58 0.1913(3) 0.8086(3) 0.25287(19) 0.0451(8) Uani d . 1 . .
H H58A 0.2257 0.8875 0.2662 0.054 Uiso calc R 1 . .
H H58B 0.2450 0.7703 0.2298 0.054 Uiso calc R 1 . .
H H58C 0.1749 0.7724 0.2918 0.054 Uiso calc R 1 . .
C C59 0.1047(4) 0.8533(3) 0.1446(2) 0.0529(9) Uani d . 1 . .
H H59A 0.1428 0.9315 0.1562 0.063 Uiso calc R 1 . .
H H59B 0.0322 0.8506 0.1164 0.063 Uiso calc R 1 . .
H H59C 0.1549 0.8107 0.1212 0.063 Uiso calc R 1 . .
C C60 -0.0021(4) 0.8676(3) 0.2430(2) 0.0559(10) Uani d . 1 . .
H H60A 0.0367 0.9449 0.2576 0.067 Uiso calc R 1 . .
H H60B -0.0236 0.8314 0.2812 0.067 Uiso calc R 1 . .
H H60C -0.0715 0.8683 0.2128 0.067 Uiso calc R 1 . .
C C63 -0.1930(3) 0.1361(3) 0.12911(15) 0.0326(6) Uani d . 1 . .
C C64 -0.2405(3) 0.1687(3) 0.18675(16) 0.0383(7) Uani d . 1 . .
H H64 -0.3075 0.1319 0.2019 0.046 Uiso calc R 1 . .
C C65 -0.1688(3) 0.2649(3) 0.21601(15) 0.0361(7) Uani d . 1 . .
C C66 -0.1746(3) 0.3395(3) 0.27764(19) 0.0511(9) Uani d . 1 . .
H H66A -0.1673 0.4176 0.2685 0.061 Uiso calc R 1 . .
H H66B -0.1118 0.3324 0.3110 0.061 Uiso calc R 1 . .
H H66C -0.2486 0.3175 0.2938 0.061 Uiso calc R 1 . .
C C67 -0.2372(3) 0.0362(3) 0.07715(16) 0.0371(7) Uani d . 1 . .
C C68 -0.2400(5) -0.0718(4) 0.1088(3) 0.0722(14) Uani d . 1 . .
H H68A -0.2658 -0.1365 0.0751 0.087 Uiso calc R 1 . .
H H68B -0.2933 -0.0728 0.1420 0.087 Uiso calc R 1 . .
H H68C -0.1627 -0.0754 0.1297 0.087 Uiso calc R 1 . .
C C69 -0.3593(5) 0.0404(5) 0.0492(3) 0.0818(17) Uani d . 1 . .
H H69A -0.3879 -0.0252 0.0164 0.098 Uiso calc R 1 . .
H H69B -0.3610 0.1090 0.0284 0.098 Uiso calc R 1 . .
H H69C -0.4082 0.0401 0.0845 0.098 Uiso calc R 1 . .
C C70 -0.1604(5) 0.0318(5) 0.0236(3) 0.095(2) Uani d . 1 . .
H H70A -0.1889 -0.0355 -0.0079 0.114 Uiso calc R 1 . .
H H70B -0.0819 0.0292 0.0428 0.114 Uiso calc R 1 . .
H H70C -0.1606 0.0987 0.0010 0.114 Uiso calc R 1 . .
B B1 0.4809(3) 0.6082(3) 0.35989(16) 0.0293(6) Uani d . 1 . .
H H1B 0.5555 0.6397 0.3878 0.035 Uiso calc R 1 . .
B B2 0.0173(3) 0.3843(3) 0.18781(16) 0.0279(6) Uani d . 1 . .
H H2B 0.062(3) 0.396(3) 0.2413(17) 0.032(9) Uiso d . 1 . .
C C1S 0.7433(4) 0.0308(4) 0.3474(2) 0.0631(11) Uani d . 1 . .
C C2S 0.6933(5) -0.0606(4) 0.3026(2) 0.0618(11) Uani d . 1 . .
H H2S 0.7379 -0.1156 0.2895 0.074 Uiso calc R 1 . .
C C3S 0.5813(5) -0.0732(4) 0.2769(2) 0.0708(13) Uani d . 1 . .
H H3S 0.5484 -0.1382 0.2472 0.085 Uiso calc R 1 . .
C C4S 0.5155(5) 0.0042(5) 0.2924(3) 0.0787(15) Uani d . 1 . .
H H4S 0.4373 -0.0059 0.2737 0.094 Uiso calc R 1 . .
C C5S 0.5635(6) 0.0986(5) 0.3358(3) 0.0779(15) Uani d . 1 . .
H H5S 0.5190 0.1550 0.3462 0.093 Uiso calc R 1 . .
C C6S 0.6761(5) 0.1104(4) 0.3640(2) 0.0647(12) Uani d . 1 . .
H H6S 0.7080 0.1739 0.3951 0.078 Uiso calc R 1 . .
C C7S 0.8648(6) 0.0440(7) 0.3760(4) 0.127(3) Uani d . 1 . .
H H7SA 0.9102 0.0164 0.3427 0.152 Uiso calc R 1 . .
H H7SB 0.8706 0.0008 0.4134 0.152 Uiso calc R 1 . .
H H7SC 0.8945 0.1234 0.3910 0.152 Uiso calc R 1 . .
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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N32 Yb N12 . . 87.15(8) y
N32 Yb N22 . . 93.28(8) y
N12 Yb N22 . . 68.27(8) y
N32 Yb N42 . . 97.77(8) y
N12 Yb N42 . . 159.83(9) y
N22 Yb N42 . . 91.85(8) y
N32 Yb N52 . . 107.92(8) y
N12 Yb N52 . . 103.07(8) y
N22 Yb N52 . . 156.96(8) y
N42 Yb N52 . . 94.05(8) y
N32 Yb N41 . . 108.81(7) y
N12 Yb N41 . . 162.84(8) y
N22 Yb N41 . . 115.54(7) y
N42 Yb N41 . . 27.63(7) y
N52 Yb N41 . . 66.66(7) y
N32 Yb H2B . . 153.8(9) y
N12 Yb H2B . . 118.2(9) y
N22 Yb H2B . . 101.8(9) y
N42 Yb H2B . . 60.9(9) y
N52 Yb H2B . . 62.5(9) y
N41 Yb H2B . . 45.3(9) y
C15 N11 N12 . . 109.6(2) ?
C15 N11 B1 . . 125.9(3) ?
N12 N11 B1 . . 122.6(2) ?
C13 N12 N11 . . 106.7(3) ?
C13 N12 Yb . . 141.1(2) ?
N11 N12 Yb . . 105.18(17) ?
C25 N21 N22 . . 109.8(3) ?
C25 N21 B1 . . 126.8(3) ?
N22 N21 B1 . . 122.8(2) ?
C23 N22 N21 . . 106.0(2) ?
C23 N22 Yb . . 143.8(2) ?
N21 N22 Yb . . 109.61(17) ?
C35 N31 N32 . . 109.6(2) ?
C35 N31 B1 . . 126.1(3) ?
N32 N31 B1 . . 124.2(2) ?
C33 N32 N31 . . 106.1(2) ?
C33 N32 Yb . . 139.4(2) ?
N31 N32 Yb . . 107.80(17) ?
C45 N41 N42 . . 109.6(2) ?
C45 N41 B2 . . 131.9(3) ?
N42 N41 B2 . . 117.4(2) ?
C45 N41 Yb . . 143.00(19) ?
N42 N41 Yb . . 58.48(13) ?
B2 N41 Yb . . 75.48(15) ?
C43 N42 N41 . . 106.5(2) ?
C43 N42 Yb . . 137.2(2) ?
N41 N42 Yb . . 93.89(16) ?
C55 N51 N52 . . 110.2(3) ?
C55 N51 B2 . . 135.6(3) ?
N52 N51 B2 . . 114.2(2) ?
C53 N52 N51 . . 106.1(2) ?
C53 N52 Yb . . 146.8(2) ?
N51 N52 Yb . . 107.03(17) ?
C65 N61 N62 . . 110.6(2) ?
C65 N61 B2 . . 127.9(3) ?
N62 N61 B2 . . 121.5(2) ?
C63 N62 N61 . . 106.1(2) ?
N12 C13 C14 . . 110.1(3) ?
N12 C13 C17 . . 122.5(3) ?
C14 C13 C17 . . 127.0(3) ?
C15 C14 C13 . . 106.2(3) ?
C15 C14 H14 . . 126.9 ?
C13 C14 H14 . . 126.9 ?
N11 C15 C14 . . 107.4(3) ?
N11 C15 C16 . . 124.0(3) ?
C14 C15 C16 . . 128.6(3) ?
C15 C16 H16A . . 109.5 ?
C15 C16 H16B . . 109.5 ?
H16A C16 H16B . . 109.5 ?
C15 C16 H16C . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
C13 C17 C19 . . 111.7(3) ?
C13 C17 C18 . . 109.9(4) ?
C19 C17 C18 . . 110.1(4) ?
C13 C17 C20 . . 107.6(3) ?
C19 C17 C20 . . 108.6(4) ?
C18 C17 C20 . . 108.9(3) ?
C17 C18 H18A . . 109.5 ?
C17 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
C17 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
C17 C19 H19A . . 109.5 ?
C17 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
C17 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
C17 C20 H20A . . 109.5 ?
C17 C20 H20B . . 109.5 ?
H20A C20 H20B . . 109.5 ?
C17 C20 H20C . . 109.5 ?
H20A C20 H20C . . 109.5 ?
H20B C20 H20C . . 109.5 ?
N22 C23 C24 . . 110.3(3) ?
N22 C23 C27 . . 123.0(3) ?
C24 C23 C27 . . 126.4(3) ?
C25 C24 C23 . . 106.0(3) ?
C25 C24 H24 . . 127.0 ?
C23 C24 H24 . . 127.0 ?
N21 C25 C24 . . 107.9(3) ?
N21 C25 C26 . . 125.1(3) ?
C24 C25 C26 . . 127.0(3) ?
C25 C26 H26A . . 109.5 ?
C25 C26 H26B . . 109.5 ?
H26A C26 H26B . . 109.5 ?
C25 C26 H26C . . 109.5 ?
H26A C26 H26C . . 109.5 ?
H26B C26 H26C . . 109.5 ?
C28A C27 C29B . . 131.5(7) ?
C28A C27 C23 . . 113.6(4) ?
C29B C27 C23 . . 114.8(6) ?
C28A C27 C30A . . 112.1(5) ?
C29B C27 C30A . . 49.8(7) ?
C23 C27 C30A . . 107.2(4) ?
C28A C27 C28B . . 48.7(6) ?
C29B C27 C28B . . 112.3(9) ?
C23 C27 C28B . . 111.9(5) ?
C30A C27 C28B . . 140.8(6) ?
C28A C27 C29A . . 110.0(5) ?
C29B C27 C29A . . 56.3(7) ?
C23 C27 C29A . . 107.9(4) ?
C30A C27 C29A . . 105.7(5) ?
C28B C27 C29A . . 64.5(6) ?
C28A C27 C30B . . 54.1(6) ?
C29B C27 C30B . . 108.3(8) ?
C23 C27 C30B . . 106.7(5) ?
C30A C27 C30B . . 63.7(6) ?
C28B C27 C30B . . 101.9(8) ?
C29A C27 C30B . . 145.4(6) ?
C27 C28A H28A . . 109.5 ?
C27 C28A H28B . . 109.5 ?
H28A C28A H28B . . 109.5 ?
C27 C28A H28C . . 109.5 ?
H28A C28A H28C . . 109.5 ?
H28B C28A H28C . . 109.5 ?
C27 C29A H29A . . 109.5 ?
C27 C29A H29B . . 109.5 ?
H29A C29A H29B . . 109.5 ?
C27 C29A H29C . . 109.5 ?
H29A C29A H29C . . 109.5 ?
H29B C29A H29C . . 109.5 ?
C27 C30A H30A . . 109.5 ?
C27 C30A H30B . . 109.5 ?
H30A C30A H30B . . 109.5 ?
C27 C30A H30C . . 109.5 ?
H30A C30A H30C . . 109.5 ?
H30B C30A H30C . . 109.5 ?
C27 C28B H28D . . 109.5 ?
C27 C28B H28E . . 109.5 ?
H28D C28B H28E . . 109.5 ?
C27 C28B H28F . . 109.5 ?
H28D C28B H28F . . 109.5 ?
H28E C28B H28F . . 109.5 ?
C27 C29B H29D . . 109.5 ?
C27 C29B H29E . . 109.5 ?
H29D C29B H29E . . 109.5 ?
C27 C29B H29F . . 109.5 ?
H29D C29B H29F . . 109.5 ?
H29E C29B H29F . . 109.5 ?
C27 C30B H30D . . 109.5 ?
C27 C30B H30E . . 109.5 ?
H30D C30B H30E . . 109.5 ?
C27 C30B H30F . . 109.5 ?
H30D C30B H30F . . 109.5 ?
H30E C30B H30F . . 109.5 ?
N32 C33 C34 . . 109.8(3) ?
N32 C33 C37 . . 123.3(3) ?
C34 C33 C37 . . 126.7(3) ?
C35 C34 C33 . . 106.5(3) ?
C35 C34 H34 . . 126.7 ?
C33 C34 H34 . . 126.7 ?
N31 C35 C34 . . 108.0(3) ?
N31 C35 C36 . . 123.8(3) ?
C34 C35 C36 . . 128.3(3) ?
C35 C36 H36A . . 109.5 ?
C35 C36 H36B . . 109.5 ?
H36A C36 H36B . . 109.5 ?
C35 C36 H36C . . 109.5 ?
H36A C36 H36C . . 109.5 ?
H36B C36 H36C . . 109.5 ?
C38 C37 C33 . . 111.9(3) ?
C38 C37 C39 . . 110.0(3) ?
C33 C37 C39 . . 108.5(3) ?
C38 C37 C40 . . 108.6(3) ?
C33 C37 C40 . . 109.1(3) ?
C39 C37 C40 . . 108.8(3) ?
C37 C38 H38A . . 109.5 ?
C37 C38 H38B . . 109.5 ?
H38A C38 H38B . . 109.5 ?
C37 C38 H38C . . 109.5 ?
H38A C38 H38C . . 109.5 ?
H38B C38 H38C . . 109.5 ?
C37 C39 H39A . . 109.5 ?
C37 C39 H39B . . 109.5 ?
H39A C39 H39B . . 109.5 ?
C37 C39 H39C . . 109.5 ?
H39A C39 H39C . . 109.5 ?
H39B C39 H39C . . 109.5 ?
C37 C40 H40A . . 109.5 ?
C37 C40 H40B . . 109.5 ?
H40A C40 H40B . . 109.5 ?
C37 C40 H40C . . 109.5 ?
H40A C40 H40C . . 109.5 ?
H40B C40 H40C . . 109.5 ?
N42 C43 C44 . . 109.6(3) ?
N42 C43 C47 . . 122.5(3) ?
C44 C43 C47 . . 127.7(3) ?
C45 C44 C43 . . 106.5(3) ?
C45 C44 H44 . . 126.7 ?
C43 C44 H44 . . 126.7 ?
N41 C45 C44 . . 107.8(3) ?
N41 C45 C46 . . 123.1(3) ?
C44 C45 C46 . . 129.1(3) ?
C45 C46 H46A . . 109.5 ?
C45 C46 H46B . . 109.5 ?
H46A C46 H46B . . 109.5 ?
C45 C46 H46C . . 109.5 ?
H46A C46 H46C . . 109.5 ?
H46B C46 H46C . . 109.5 ?
C50 C47 C43 . . 112.0(3) ?
C50 C47 C49 . . 109.3(3) ?
C43 C47 C49 . . 110.3(3) ?
C50 C47 C48 . . 109.2(3) ?
C43 C47 C48 . . 107.7(3) ?
C49 C47 C48 . . 108.3(3) ?
C47 C48 H48A . . 109.5 ?
C47 C48 H48B . . 109.5 ?
H48A C48 H48B . . 109.5 ?
C47 C48 H48C . . 109.5 ?
H48A C48 H48C . . 109.5 ?
H48B C48 H48C . . 109.5 ?
C47 C49 H49A . . 109.5 ?
C47 C49 H49B . . 109.5 ?
H49A C49 H49B . . 109.5 ?
C47 C49 H49C . . 109.5 ?
H49A C49 H49C . . 109.5 ?
H49B C49 H49C . . 109.5 ?
C47 C50 H50A . . 109.5 ?
C47 C50 H50B . . 109.5 ?
H50A C50 H50B . . 109.5 ?
C47 C50 H50C . . 109.5 ?
H50A C50 H50C . . 109.5 ?
H50B C50 H50C . . 109.5 ?
N52 C53 C54 . . 110.0(3) ?
N52 C53 C57 . . 123.9(3) ?
C54 C53 C57 . . 126.1(3) ?
C55 C54 C53 . . 106.4(3) ?
C55 C54 H54 . . 126.8 ?
C53 C54 H54 . . 126.8 ?
N51 C55 C54 . . 107.3(3) ?
N51 C55 C56 . . 124.3(3) ?
C54 C55 C56 . . 128.4(3) ?
C55 C56 H56A . . 109.5 ?
C55 C56 H56B . . 109.5 ?
H56A C56 H56B . . 109.5 ?
C55 C56 H56C . . 109.5 ?
H56A C56 H56C . . 109.5 ?
H56B C56 H56C . . 109.5 ?
C58 C57 C53 . . 112.2(3) ?
C58 C57 C59 . . 110.2(3) ?
C53 C57 C59 . . 108.1(3) ?
C58 C57 C60 . . 109.2(3) ?
C53 C57 C60 . . 108.0(3) ?
C59 C57 C60 . . 109.0(3) ?
C57 C58 H58A . . 109.5 ?
C57 C58 H58B . . 109.5 ?
H58A C58 H58B . . 109.5 ?
C57 C58 H58C . . 109.5 ?
H58A C58 H58C . . 109.5 ?
H58B C58 H58C . . 109.5 ?
C57 C59 H59A . . 109.5 ?
C57 C59 H59B . . 109.5 ?
H59A C59 H59B . . 109.5 ?
C57 C59 H59C . . 109.5 ?
H59A C59 H59C . . 109.5 ?
H59B C59 H59C . . 109.5 ?
C57 C60 H60A . . 109.5 ?
C57 C60 H60B . . 109.5 ?
H60A C60 H60B . . 109.5 ?
C57 C60 H60C . . 109.5 ?
H60A C60 H60C . . 109.5 ?
H60B C60 H60C . . 109.5 ?
N62 C63 C64 . . 111.0(3) ?
N62 C63 C67 . . 120.6(3) ?
C64 C63 C67 . . 128.4(3) ?
C65 C64 C63 . . 105.1(3) ?
C65 C64 H64 . . 127.4 ?
C63 C64 H64 . . 127.4 ?
N61 C65 C64 . . 107.2(3) ?
N61 C65 C66 . . 122.2(3) ?
C64 C65 C66 . . 130.5(3) ?
C65 C66 H66A . . 109.5 ?
C65 C66 H66B . . 109.5 ?
H66A C66 H66B . . 109.5 ?
C65 C66 H66C . . 109.5 ?
H66A C66 H66C . . 109.5 ?
H66B C66 H66C . . 109.5 ?
C70 C67 C69 . . 110.9(4) ?
C70 C67 C63 . . 111.4(3) ?
C69 C67 C63 . . 109.9(3) ?
C70 C67 C68 . . 108.1(4) ?
C69 C67 C68 . . 107.1(4) ?
C63 C67 C68 . . 109.3(3) ?
C67 C68 H68A . . 109.5 ?
C67 C68 H68B . . 109.5 ?
H68A C68 H68B . . 109.5 ?
C67 C68 H68C . . 109.5 ?
H68A C68 H68C . . 109.5 ?
H68B C68 H68C . . 109.5 ?
C67 C69 H69A . . 109.5 ?
C67 C69 H69B . . 109.5 ?
H69A C69 H69B . . 109.5 ?
C67 C69 H69C . . 109.5 ?
H69A C69 H69C . . 109.5 ?
H69B C69 H69C . . 109.5 ?
C67 C70 H70A . . 109.5 ?
C67 C70 H70B . . 109.5 ?
H70A C70 H70B . . 109.5 ?
C67 C70 H70C . . 109.5 ?
H70A C70 H70C . . 109.5 ?
H70B C70 H70C . . 109.5 ?
N11 B1 N21 . . 110.2(2) ?
N11 B1 N31 . . 111.8(2) ?
N21 B1 N31 . . 113.0(2) ?
N11 B1 H1B . . 107.2 ?
N21 B1 H1B . . 107.2 ?
N31 B1 H1B . . 107.2 ?
N61 B2 N41 . . 112.3(2) ?
N61 B2 N51 . . 113.5(2) ?
N41 B2 N51 . . 110.9(2) ?
N61 B2 H2B . . 110.7(18) ?
N41 B2 H2B . . 103.3(18) ?
N51 B2 H2B . . 105.5(17) ?
C2S C1S C6S . . 117.7(5) ?
C2S C1S C7S . . 121.1(5) ?
C6S C1S C7S . . 121.2(5) ?
C3S C2S C1S . . 121.0(5) ?
C3S C2S H2S . . 119.5 ?
C1S C2S H2S . . 119.5 ?
C4S C3S C2S . . 121.7(5) ?
C4S C3S H3S . . 119.2 ?
C2S C3S H3S . . 119.2 ?
C3S C4S C5S . . 119.0(5) ?
C3S C4S H4S . . 120.5 ?
C5S C4S H4S . . 120.5 ?
C6S C5S C4S . . 119.8(5) ?
C6S C5S H5S . . 120.1 ?
C4S C5S H5S . . 120.1 ?
C5S C6S C1S . . 120.7(5) ?
C5S C6S H6S . . 119.7 ?
C1S C6S H6S . . 119.7 ?
C1S C7S H7SA . . 109.5 ?
C1S C7S H7SB . . 109.5 ?
H7SA C7S H7SB . . 109.5 ?
C1S C7S H7SC . . 109.5 ?
H7SA C7S H7SC . . 109.5 ?
H7SB C7S H7SC . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Yb N32 . 2.477(3) y
Yb N12 . 2.524(3) y
Yb N22 . 2.547(2) y
Yb N42 . 2.555(2) y
Yb N52 . 2.632(3) y
Yb N41 . 2.990(2) y
Yb H2B . 2.29(4) y
N11 C15 . 1.362(4) ?
N11 N12 . 1.380(4) ?
N11 B1 . 1.554(4) y
N12 C13 . 1.332(4) ?
N21 C25 . 1.354(4) ?
N21 N22 . 1.387(3) ?
N21 B1 . 1.558(4) y
N22 C23 . 1.341(4) ?
N31 C35 . 1.361(4) ?
N31 N32 . 1.382(4) ?
N31 B1 . 1.560(4) y
N32 C33 . 1.356(4) ?
N41 C45 . 1.363(4) ?
N41 N42 . 1.390(3) ?
N41 B2 . 1.546(4) y
N42 C43 . 1.342(4) ?
N51 C55 . 1.355(4) ?
N51 N52 . 1.385(3) ?
N51 B2 . 1.553(4) y
N52 C53 . 1.338(4) ?
N61 C65 . 1.368(4) ?
N61 N62 . 1.369(3) ?
N61 B2 . 1.527(4) y
N62 C63 . 1.321(4) ?
C13 C14 . 1.396(5) ?
C13 C17 . 1.519(5) ?
C14 C15 . 1.377(5) ?
C14 H14 . 0.9500 ?
C15 C16 . 1.490(5) ?
C16 H16A . 0.9800 ?
C16 H16B . 0.9800 ?
C16 H16C . 0.9800 ?
C17 C19 . 1.527(5) ?
C17 C18 . 1.528(6) ?
C17 C20 . 1.538(5) ?
C18 H18A . 0.9800 ?
C18 H18B . 0.9800 ?
C18 H18C . 0.9800 ?
C19 H19A . 0.9800 ?
C19 H19B . 0.9800 ?
C19 H19C . 0.9800 ?
C20 H20A . 0.9800 ?
C20 H20B . 0.9800 ?
C20 H20C . 0.9800 ?
C23 C24 . 1.397(5) ?
C23 C27 . 1.516(5) ?
C24 C25 . 1.377(5) ?
C24 H24 . 0.9500 ?
C25 C26 . 1.501(5) ?
C26 H26A . 0.9800 ?
C26 H26B . 0.9800 ?
C26 H26C . 0.9800 ?
C27 C28A . 1.444(7) ?
C27 C29B . 1.454(11) ?
C27 C30A . 1.536(7) ?
C27 C28B . 1.554(12) ?
C27 C29A . 1.588(7) ?
C27 C30B . 1.661(13) ?
C28A H28A . 0.9800 ?
C28A H28B . 0.9800 ?
C28A H28C . 0.9800 ?
C29A H29A . 0.9800 ?
C29A H29B . 0.9800 ?
C29A H29C . 0.9800 ?
C30A H30A . 0.9800 ?
C30A H30B . 0.9800 ?
C30A H30C . 0.9800 ?
C28B H28D . 0.9800 ?
C28B H28E . 0.9800 ?
C28B H28F . 0.9800 ?
C29B H29D . 0.9800 ?
C29B H29E . 0.9800 ?
C29B H29F . 0.9800 ?
C30B H30D . 0.9800 ?
C30B H30E . 0.9800 ?
C30B H30F . 0.9800 ?
C33 C34 . 1.391(5) ?
C33 C37 . 1.522(5) ?
C34 C35 . 1.372(5) ?
C34 H34 . 0.9500 ?
C35 C36 . 1.500(5) ?
C36 H36A . 0.9800 ?
C36 H36B . 0.9800 ?
C36 H36C . 0.9800 ?
C37 C38 . 1.519(5) ?
C37 C39 . 1.537(5) ?
C37 C40 . 1.544(5) ?
C38 H38A . 0.9800 ?
C38 H38B . 0.9800 ?
C38 H38C . 0.9800 ?
C39 H39A . 0.9800 ?
C39 H39B . 0.9800 ?
C39 H39C . 0.9800 ?
C40 H40A . 0.9800 ?
C40 H40B . 0.9800 ?
C40 H40C . 0.9800 ?
C43 C44 . 1.408(4) ?
C43 C47 . 1.520(5) ?
C44 C45 . 1.372(5) ?
C44 H44 . 0.9500 ?
C45 C46 . 1.500(5) ?
C46 H46A . 0.9800 ?
C46 H46B . 0.9800 ?
C46 H46C . 0.9800 ?
C47 C50 . 1.518(5) ?
C47 C49 . 1.526(5) ?
C47 C48 . 1.540(5) ?
C48 H48A . 0.9800 ?
C48 H48B . 0.9800 ?
C48 H48C . 0.9800 ?
C49 H49A . 0.9800 ?
C49 H49B . 0.9800 ?
C49 H49C . 0.9800 ?
C50 H50A . 0.9800 ?
C50 H50B . 0.9800 ?
C50 H50C . 0.9800 ?
C53 C54 . 1.401(4) ?
C53 C57 . 1.523(4) ?
C54 C55 . 1.378(5) ?
C54 H54 . 0.9500 ?
C55 C56 . 1.498(5) ?
C56 H56A . 0.9800 ?
C56 H56B . 0.9800 ?
C56 H56C . 0.9800 ?
C57 C58 . 1.522(5) ?
C57 C59 . 1.537(5) ?
C57 C60 . 1.548(5) ?
C58 H58A . 0.9800 ?
C58 H58B . 0.9800 ?
C58 H58C . 0.9800 ?
C59 H59A . 0.9800 ?
C59 H59B . 0.9800 ?
C59 H59C . 0.9800 ?
C60 H60A . 0.9800 ?
C60 H60B . 0.9800 ?
C60 H60C . 0.9800 ?
C63 C64 . 1.415(4) ?
C63 C67 . 1.519(4) ?
C64 C65 . 1.374(5) ?
C64 H64 . 0.9500 ?
C65 C66 . 1.497(5) ?
C66 H66A . 0.9800 ?
C66 H66B . 0.9800 ?
C66 H66C . 0.9800 ?
C67 C70 . 1.508(6) ?
C67 C69 . 1.512(6) ?
C67 C68 . 1.525(6) ?
C68 H68A . 0.9800 ?
C68 H68B . 0.9800 ?
C68 H68C . 0.9800 ?
C69 H69A . 0.9800 ?
C69 H69B . 0.9800 ?
C69 H69C . 0.9800 ?
C70 H70A . 0.9800 ?
C70 H70B . 0.9800 ?
C70 H70C . 0.9800 ?
B1 H1B . 1.0000 ?
B2 H2B . 1.16(3) y
C1S C2S . 1.380(6) ?
C1S C6S . 1.386(7) ?
C1S C7S . 1.476(9) ?
C2S C3S . 1.356(7) ?
C2S H2S . 0.9500 ?
C3S C4S . 1.347(8) ?
C3S H3S . 0.9500 ?
C4S C5S . 1.384(8) ?
C4S H4S . 0.9500 ?
C5S C6S . 1.378(8) ?
C5S H5S . 0.9500 ?
C6S H6S . 0.9500 ?
C7S H7SA . 0.9800 ?
C7S H7SB . 0.9800 ?
C7S H7SC . 0.9800 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
B2 H2B Yb . 1.16(3) 2.29(4) 3.002(3) 118(2)
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C15 N11 N12 C13 . . . . -1.4(3) ?
B1 N11 N12 C13 . . . . 163.8(3) ?
C15 N11 N12 Yb . . . . 155.98(19) ?
B1 N11 N12 Yb . . . . -38.8(3) ?
N32 Yb N12 C13 . . . . 124.1(4) ?
N22 Yb N12 C13 . . . . -141.2(4) ?
N42 Yb N12 C13 . . . . -131.0(4) ?
N52 Yb N12 C13 . . . . 16.4(4) ?
N41 Yb N12 C13 . . . . -34.8(6) ?
N32 Yb N12 N11 . . . . -19.97(19) ?
N22 Yb N12 N11 . . . . 74.70(18) ?
N42 Yb N12 N11 . . . . 84.9(3) ?
N52 Yb N12 N11 . . . . -127.71(18) ?
N41 Yb N12 N11 . . . . -178.9(2) ?
C25 N21 N22 C23 . . . . 0.7(3) ?
B1 N21 N22 C23 . . . . -171.0(3) ?
C25 N21 N22 Yb . . . . -172.4(2) ?
B1 N21 N22 Yb . . . . 15.9(3) ?
N32 Yb N22 C23 . . . . -146.8(3) ?
N12 Yb N22 C23 . . . . 127.6(4) ?
N42 Yb N22 C23 . . . . -48.9(3) ?
N52 Yb N22 C23 . . . . 55.9(4) ?
N41 Yb N22 C23 . . . . -34.2(4) ?
N32 Yb N22 N21 . . . . 21.95(18) ?
N12 Yb N22 N21 . . . . -63.67(17) ?
N42 Yb N22 N21 . . . . 119.84(17) ?
N52 Yb N22 N21 . . . . -135.3(2) ?
N41 Yb N22 N21 . . . . 134.62(16) ?
C35 N31 N32 C33 . . . . -0.9(3) ?
B1 N31 N32 C33 . . . . 174.5(3) ?
C35 N31 N32 Yb . . . . 156.5(2) ?
B1 N31 N32 Yb . . . . -28.2(3) ?
N12 Yb N32 C33 . . . . -162.7(3) ?
N22 Yb N32 C33 . . . . 129.3(3) ?
N42 Yb N32 C33 . . . . 36.9(3) ?
N52 Yb N32 C33 . . . . -59.9(3) ?
N41 Yb N32 C33 . . . . 10.9(3) ?
N12 Yb N32 N31 . . . . 52.01(18) ?
N22 Yb N32 N31 . . . . -16.02(18) ?
N42 Yb N32 N31 . . . . -108.34(17) ?
N52 Yb N32 N31 . . . . 154.82(16) ?
N41 Yb N32 N31 . . . . -134.43(16) ?
N32 Yb N41 C45 . . . . -10.9(4) ?
N12 Yb N41 C45 . . . . 146.8(3) ?
N22 Yb N41 C45 . . . . -114.2(3) ?
N42 Yb N41 C45 . . . . -80.8(4) ?
N52 Yb N41 C45 . . . . 91.1(3) ?
N32 Yb N41 N42 . . . . 69.95(17) ?
N12 Yb N41 N42 . . . . -132.3(3) ?
N22 Yb N41 N42 . . . . -33.33(17) ?
N52 Yb N41 N42 . . . . 171.90(17) ?
N32 Yb N41 B2 . . . . -154.31(16) ?
N12 Yb N41 B2 . . . . 3.4(3) ?
N22 Yb N41 B2 . . . . 102.41(17) ?
N42 Yb N41 B2 . . . . 135.7(2) ?
N52 Yb N41 B2 . . . . -52.36(16) ?
C45 N41 N42 C43 . . . . -1.0(3) ?
B2 N41 N42 C43 . . . . 168.5(3) ?
Yb N41 N42 C43 . . . . -141.9(2) ?
C45 N41 N42 Yb . . . . 140.9(2) ?
B2 N41 N42 Yb . . . . -49.5(2) ?
N32 Yb N42 C43 . . . . 3.3(3) ?
N12 Yb N42 C43 . . . . -99.8(4) ?
N22 Yb N42 C43 . . . . -90.3(3) ?
N52 Yb N42 C43 . . . . 112.0(3) ?
N41 Yb N42 C43 . . . . 119.4(4) ?
N32 Yb N42 N41 . . . . -116.17(16) ?
N12 Yb N42 N41 . . . . 140.8(2) ?
N22 Yb N42 N41 . . . . 150.26(16) ?
N52 Yb N42 N41 . . . . -7.45(16) ?
C55 N51 N52 C53 . . . . -0.6(3) ?
B2 N51 N52 C53 . . . . 177.5(2) ?
C55 N51 N52 Yb . . . . -179.92(19) ?
B2 N51 N52 Yb . . . . -1.8(3) ?
N32 Yb N52 C53 . . . . -44.1(4) ?
N12 Yb N52 C53 . . . . 47.1(4) ?
N22 Yb N52 C53 . . . . 112.0(4) ?
N42 Yb N52 C53 . . . . -143.6(4) ?
N41 Yb N52 C53 . . . . -147.4(4) ?
N32 Yb N52 N51 . . . . 134.66(17) ?
N12 Yb N52 N51 . . . . -134.12(17) ?
N22 Yb N52 N51 . . . . -69.3(3) ?
N42 Yb N52 N51 . . . . 35.14(17) ?
N41 Yb N52 N51 . . . . 31.38(16) ?
C65 N61 N62 C63 . . . . -0.1(3) ?
B2 N61 N62 C63 . . . . -179.4(3) ?
N11 N12 C13 C14 . . . . 1.2(4) ?
Yb N12 C13 C14 . . . . -142.6(3) ?
N11 N12 C13 C17 . . . . -172.2(3) ?
Yb N12 C13 C17 . . . . 44.0(5) ?
N12 C13 C14 C15 . . . . -0.6(4) ?
C17 C13 C14 C15 . . . . 172.5(3) ?
N12 N11 C15 C14 . . . . 1.1(3) ?
B1 N11 C15 C14 . . . . -163.5(3) ?
N12 N11 C15 C16 . . . . -177.4(3) ?
B1 N11 C15 C16 . . . . 18.0(5) ?
C13 C14 C15 N11 . . . . -0.3(4) ?
C13 C14 C15 C16 . . . . 178.0(3) ?
N12 C13 C17 C19 . . . . -20.8(5) ?
C14 C13 C17 C19 . . . . 167.0(4) ?
N12 C13 C17 C18 . . . . -143.3(3) ?
C14 C13 C17 C18 . . . . 44.4(5) ?
N12 C13 C17 C20 . . . . 98.2(4) ?
C14 C13 C17 C20 . . . . -74.0(5) ?
N21 N22 C23 C24 . . . . -0.9(3) ?
Yb N22 C23 C24 . . . . 168.1(2) ?
N21 N22 C23 C27 . . . . 173.8(3) ?
Yb N22 C23 C27 . . . . -17.2(5) ?
N22 C23 C24 C25 . . . . 0.8(4) ?
C27 C23 C24 C25 . . . . -173.7(3) ?
N22 N21 C25 C24 . . . . -0.2(4) ?
B1 N21 C25 C24 . . . . 171.1(3) ?
N22 N21 C25 C26 . . . . -179.9(3) ?
B1 N21 C25 C26 . . . . -8.5(5) ?
C23 C24 C25 N21 . . . . -0.3(4) ?
C23 C24 C25 C26 . . . . 179.3(3) ?
N22 C23 C27 C28A . . . . 13.9(6) ?
C24 C23 C27 C28A . . . . -172.3(5) ?
N22 C23 C27 C29B . . . . -163.5(8) ?
C24 C23 C27 C29B . . . . 10.3(9) ?
N22 C23 C27 C30A . . . . -110.5(5) ?
C24 C23 C27 C30A . . . . 63.3(5) ?
N22 C23 C27 C28B . . . . 67.0(7) ?
C24 C23 C27 C28B . . . . -119.2(7) ?
N22 C23 C27 C29A . . . . 136.1(4) ?
C24 C23 C27 C29A . . . . -50.1(5) ?
N22 C23 C27 C30B . . . . -43.6(6) ?
C24 C23 C27 C30B . . . . 130.2(6) ?
N31 N32 C33 C34 . . . . 0.9(3) ?
Yb N32 C33 C34 . . . . -144.7(3) ?
N31 N32 C33 C37 . . . . -174.2(3) ?
Yb N32 C33 C37 . . . . 40.2(5) ?
N32 C33 C34 C35 . . . . -0.7(4) ?
C37 C33 C34 C35 . . . . 174.2(3) ?
N32 N31 C35 C34 . . . . 0.5(4) ?
B1 N31 C35 C34 . . . . -174.7(3) ?
N32 N31 C35 C36 . . . . -179.3(3) ?
B1 N31 C35 C36 . . . . 5.5(5) ?
C33 C34 C35 N31 . . . . 0.1(4) ?
C33 C34 C35 C36 . . . . 179.8(4) ?
N32 C33 C37 C38 . . . . -25.9(4) ?
C34 C33 C37 C38 . . . . 159.9(3) ?
N32 C33 C37 C39 . . . . 95.5(4) ?
C34 C33 C37 C39 . . . . -78.7(4) ?
N32 C33 C37 C40 . . . . -146.1(3) ?
C34 C33 C37 C40 . . . . 39.7(5) ?
N41 N42 C43 C44 . . . . 0.5(3) ?
Yb N42 C43 C44 . . . . -114.5(3) ?
N41 N42 C43 C47 . . . . -174.5(3) ?
Yb N42 C43 C47 . . . . 70.4(4) ?
N42 C43 C44 C45 . . . . 0.2(4) ?
C47 C43 C44 C45 . . . . 174.9(3) ?
N42 N41 C45 C44 . . . . 1.2(3) ?
B2 N41 C45 C44 . . . . -166.4(3) ?
Yb N41 C45 C44 . . . . 64.5(4) ?
N42 N41 C45 C46 . . . . -175.9(3) ?
B2 N41 C45 C46 . . . . 16.6(5) ?
Yb N41 C45 C46 . . . . -112.5(4) ?
C43 C44 C45 N41 . . . . -0.8(4) ?
C43 C44 C45 C46 . . . . 176.0(3) ?
N42 C43 C47 C50 . . . . -30.1(5) ?
C44 C43 C47 C50 . . . . 155.9(3) ?
N42 C43 C47 C49 . . . . -152.0(3) ?
C44 C43 C47 C49 . . . . 34.0(5) ?
N42 C43 C47 C48 . . . . 90.0(4) ?
C44 C43 C47 C48 . . . . -84.1(4) ?
N51 N52 C53 C54 . . . . 0.7(3) ?
Yb N52 C53 C54 . . . . 179.5(3) ?
N51 N52 C53 C57 . . . . -179.4(3) ?
Yb N52 C53 C57 . . . . -0.7(5) ?
N52 C53 C54 C55 . . . . -0.5(4) ?
C57 C53 C54 C55 . . . . 179.6(3) ?
N52 N51 C55 C54 . . . . 0.3(3) ?
B2 N51 C55 C54 . . . . -177.3(3) ?
N52 N51 C55 C56 . . . . -178.7(3) ?
B2 N51 C55 C56 . . . . 3.7(6) ?
C53 C54 C55 N51 . . . . 0.1(3) ?
C53 C54 C55 C56 . . . . 179.1(3) ?
N52 C53 C57 C58 . . . . -4.8(4) ?
C54 C53 C57 C58 . . . . 175.1(3) ?
N52 C53 C57 C59 . . . . 117.0(3) ?
C54 C53 C57 C59 . . . . -63.2(4) ?
N52 C53 C57 C60 . . . . -125.2(3) ?
C54 C53 C57 C60 . . . . 54.6(4) ?
N61 N62 C63 C64 . . . . -0.1(4) ?
N61 N62 C63 C67 . . . . 179.5(3) ?
N62 C63 C64 C65 . . . . 0.3(4) ?
C67 C63 C64 C65 . . . . -179.3(3) ?
N62 N61 C65 C64 . . . . 0.3(4) ?
B2 N61 C65 C64 . . . . 179.5(3) ?
N62 N61 C65 C66 . . . . -179.0(3) ?
B2 N61 C65 C66 . . . . 0.2(5) ?
C63 C64 C65 N61 . . . . -0.4(4) ?
C63 C64 C65 C66 . . . . 178.9(4) ?
N62 C63 C67 C70 . . . . 0.8(5) ?
C64 C63 C67 C70 . . . . -179.8(5) ?
N62 C63 C67 C69 . . . . -122.6(4) ?
C64 C63 C67 C69 . . . . 56.9(5) ?
N62 C63 C67 C68 . . . . 120.1(4) ?
C64 C63 C67 C68 . . . . -60.4(5) ?
C15 N11 B1 N21 . . . . 125.8(3) ?
N12 N11 B1 N21 . . . . -36.9(4) ?
C15 N11 B1 N31 . . . . -107.6(3) ?
N12 N11 B1 N31 . . . . 89.7(3) ?
C25 N21 B1 N11 . . . . -118.6(3) ?
N22 N21 B1 N11 . . . . 51.7(3) ?
C25 N21 B1 N31 . . . . 115.6(3) ?
N22 N21 B1 N31 . . . . -74.2(3) ?
C35 N31 B1 N11 . . . . 134.9(3) ?
N32 N31 B1 N11 . . . . -39.6(4) ?
C35 N31 B1 N21 . . . . -100.1(3) ?
N32 N31 B1 N21 . . . . 85.3(3) ?
C65 N61 B2 N41 . . . . 162.1(3) ?
N62 N61 B2 N41 . . . . -18.8(4) ?
C65 N61 B2 N51 . . . . -71.2(4) ?
N62 N61 B2 N51 . . . . 108.0(3) ?
C45 N41 B2 N61 . . . . 57.9(4) ?
N42 N41 B2 N61 . . . . -108.9(3) ?
Yb N41 B2 N61 . . . . -151.0(2) ?
C45 N41 B2 N51 . . . . -70.3(4) ?
N42 N41 B2 N51 . . . . 123.0(3) ?
Yb N41 B2 N51 . . . . 80.9(2) ?
C55 N51 B2 N61 . . . . -20.9(5) ?
N52 N51 B2 N61 . . . . 161.6(2) ?
C55 N51 B2 N41 . . . . 106.6(4) ?
N52 N51 B2 N41 . . . . -70.9(3) ?
C6S C1S C2S C3S . . . . -1.6(7) ?
C7S C1S C2S C3S . . . . 179.3(6) ?
C1S C2S C3S C4S . . . . 2.1(8) ?
C2S C3S C4S C5S . . . . -0.3(8) ?
C3S C4S C5S C6S . . . . -1.9(8) ?
C4S C5S C6S C1S . . . . 2.4(8) ?
C2S C1S C6S C5S . . . . -0.6(7) ?
C7S C1S C6S C5S . . . . 178.5(6) ?
