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#$Date: 2022-02-24 01:52:01 +0200 (Thu, 24 Feb 2022) $
#$Revision: 273134 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/95/7709597.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_7709597
loop_
_publ_author_name
'Kovalenko, Anton'
'Tcelykh, Lyubov O.'
'Koshelev, Daniil'
'Vashchenko, Andrey A.'
'Tsymbarenko, Dmitry M.'
'Goloveshkin, Alexander S.'
'Aleksandrov, Aleksey'
'Burlov, Anatolii'
'Utochnikova, Valentina V.'
_publ_section_title
;
 Record efficiency of 1000 nm electroluminescence from a
 solution-processable host-free OLED
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT04033B
_journal_year                    2022
_chemical_formula_moiety         'C50 H50 K N6 O8 S2 Yb'
_chemical_formula_sum            'C50 H50 K N6 O8 S2 Yb'
_chemical_formula_weight         1139.22
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2021-05-13
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-05-13 deposited with the CCDC.	2022-02-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.562(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.3880(7)
_cell_length_b                   17.1596(8)
_cell_length_c                   18.1761(9)
_cell_measurement_reflns_used    9040
_cell_measurement_temperature    120
_cell_measurement_theta_max      27.94
_cell_measurement_theta_min      2.25
_cell_volume                     4784.2(4)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0842
_diffrn_reflns_av_unetI/netI     0.1058
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            62887
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.537
_diffrn_reflns_theta_min         1.634
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.190
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6100
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1074 before and 0.0542 after correction.
The Ratio of minimum to maximum transmission is 0.8176.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_description       plate
_exptl_crystal_F_000             2308
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: THF'
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.430
_refine_diff_density_min         -3.919
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     607
_refine_ls_number_reflns         14587
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.1136
_refine_ls_R_factor_gt           0.0461
_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)+(0.0134P)²+8.3099P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0903
_refine_ls_wR_factor_ref         0.1126
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8420
_reflns_number_total             14587
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt04033b2.cif
_cod_data_source_block           a
_cod_database_code               7709597
_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_max   0.827
_shelx_estimated_absorpt_t_min   0.467
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C23 \\sim C28 \\sim C27 \\sim C26 \\sim C25 \\sim C24 \\sim C22: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(O1B) = Uanis(C5B) = Uanis(C4A) = Uanis(C3A) = Uanis(C2B) = Uanis(C2A) =
Uanis(C3B) = Uanis(C4B) = Uanis(C5A) = Uanis(O1A)
3. Others
 Sof(C4A)=Sof(H4AA)=Sof(H4AB)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(C2A)=Sof(H2AA)=
 Sof(H2AB)=Sof(C5A)=Sof(H5AA)=Sof(H5AB)=Sof(O1A)=1-FVAR(1)
 Sof(O1B)=Sof(C5B)=Sof(H5BA)=Sof(H5BB)=Sof(C2B)=Sof(H2BA)=Sof(H2BB)=Sof(C3B)=
 Sof(H3BA)=Sof(H3BB)=Sof(C4B)=Sof(H4BA)=Sof(H4BB)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C44(H44A,H44B), C43(H43A,H43B), C46(H46A,H46B), C45(H45A,H45B), C5B(H5BA,
 H5BB), C4A(H4AA,H4AB), C3A(H3AA,H3AB), C2B(H2BA,H2BB), C2A(H2AA,H2AB),
 C3B(H3BA,H3BB), C4B(H4BA,H4BB), C5A(H5AA,H5AB)
4.b Aromatic/amide H refined with riding coordinates:
 C42(H42), C11(H11), C10(H10), C13(H13), C32(H32), C34(H34), C12(H12),
 C37(H37), C31(H31), C41(H41), C8(H8), C33(H33), C7(H7), C28(H28), C38(H38),
 C29(H29), C20(H20), C21(H21), C16(H16), C17(H17), C27(H27), C3(H3), C26(H26),
 C6(H6), C4(H4), C24(H24), C5(H5), C25(H25)
4.c Idealised Me refined as rotating group:
 C40(H40A,H40B,H40C), C19(H19A,H19B,H19C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb1 Yb 0.34109(2) 0.11154(2) 0.20908(2) 0.03276(7) Uani 1 1 d . . . . .
K1 K 0.22074(6) -0.12140(5) 0.15594(5) 0.0285(2) Uani 1 1 d . . . . .
S2 S 0.33975(6) 0.28356(6) 0.16344(6) 0.0226(2) Uani 1 1 d . . . . .
S1 S 0.33016(7) 0.15832(7) 0.37058(7) 0.0369(3) Uani 1 1 d . . . . .
C23 C 0.4644(3) -0.1230(3) 0.2604(4) 0.0626(15) Uani 1 1 d . U . . .
C9 C 0.1167(2) 0.0591(2) 0.2914(2) 0.0231(9) Uani 1 1 d . . . . .
N3 N 0.2574(2) 0.11891(19) 0.3167(2) 0.0277(8) Uani 1 1 d . . . . .
N2 N 0.1950(2) 0.05983(19) 0.1775(2) 0.0267(8) Uani 1 1 d . . . . .
N1 N 0.1785(2) 0.0369(2) 0.1029(2) 0.0313(9) Uani 1 1 d . . . . .
O1 O 0.3182(2) 0.08384(17) 0.0898(2) 0.0396(9) Uani 1 1 d . . . . .
C42 C 0.3230(2) 0.3925(2) 0.0527(2) 0.0220(8) Uani 1 1 d . . . . .
H42 H 0.327510 0.431076 0.090363 0.026 Uiso 1 1 calc R U . . .
O2 O 0.40297(18) 0.16295(19) 0.3228(2) 0.0441(9) Uani 1 1 d . . . . .
O4 O 0.36672(19) -0.01340(17) 0.2380(2) 0.0449(9) Uani 1 1 d . . . . .
N5 N 0.4927(2) 0.0759(2) 0.1989(3) 0.0483(13) Uani 1 1 d . . . . .
C11 C 0.0151(3) 0.0459(2) 0.3862(2) 0.0282(10) Uani 1 1 d . . . . .
H11 H -0.039264 0.028464 0.401408 0.034 Uiso 1 1 calc R U . . .
C10 C 0.0361(3) 0.0340(2) 0.3150(2) 0.0265(10) Uani 1 1 d . . . . .
H10 H -0.004419 0.008416 0.280970 0.032 Uiso 1 1 calc R U . . .
C13 C 0.1532(3) 0.1087(2) 0.4137(3) 0.0285(9) Uani 1 1 d . . . . .
H13 H 0.192491 0.134905 0.448325 0.034 Uiso 1 1 calc R U . . .
C32 C 0.6810(3) 0.2969(3) 0.1527(3) 0.0397(12) Uani 1 1 d . . . . .
H32 H 0.739809 0.311745 0.148195 0.048 Uiso 1 1 calc R U . . .
C35 C 0.5059(3) 0.2523(2) 0.1658(2) 0.0267(10) Uani 1 1 d . . . . .
C1 C 0.2454(3) 0.0531(2) 0.0645(3) 0.0326(11) Uani 1 1 d . . . . .
C14 C 0.1771(3) 0.0965(2) 0.3415(3) 0.0270(10) Uani 1 1 d . . . . .
C34 C 0.5288(3) 0.3301(2) 0.1521(2) 0.0262(9) Uani 1 1 d . . . . .
H34 H 0.484481 0.368709 0.147021 0.031 Uiso 1 1 calc R U . . .
C12 C 0.0740(3) 0.0835(2) 0.4355(3) 0.0287(10) Uani 1 1 d . . . . .
H12 H 0.059858 0.092070 0.484777 0.034 Uiso 1 1 calc R U . . .
C30 C 0.5734(3) 0.1962(3) 0.1729(3) 0.0354(12) Uani 1 1 d . . . . .
C37 C 0.3179(3) 0.2579(3) 0.0154(3) 0.0394(12) Uani 1 1 d . . . . .
H37 H 0.318732 0.204125 0.027648 0.047 Uiso 1 1 calc R U . . .
C31 C 0.6593(3) 0.2206(3) 0.1661(3) 0.0443(14) Uani 1 1 d . . . . .
H31 H 0.704585 0.182919 0.171045 0.053 Uiso 1 1 calc R U . . .
C41 C 0.3141(3) 0.4139(3) -0.0212(2) 0.0272(10) Uani 1 1 d . . . . .
H41 H 0.312060 0.467683 -0.033679 0.033 Uiso 1 1 calc R U . . .
C8 C 0.1283(3) 0.0440(2) 0.2137(2) 0.0266(10) Uani 1 1 d . . . . .
H8 H 0.080765 0.019374 0.186315 0.032 Uiso 1 1 calc R U . . .
N4 N 0.5128(3) -0.0029(2) 0.2153(3) 0.0667(17) Uani 1 1 d . . . . .
O1B O 0.3549(4) -0.1254(4) 0.0724(4) 0.0300(7) Uani 0.507(4) 1 d . . P A 2
O7 O 0.0440(2) -0.1287(2) 0.0995(2) 0.0513(10) Uani 1 1 d . . . . .
C2 C 0.2311(3) 0.0325(3) -0.0154(3) 0.0380(12) Uani 1 1 d . . . . .
C33 C 0.6141(3) 0.3514(3) 0.1459(3) 0.0323(11) Uani 1 1 d . . . . .
H33 H 0.627570 0.404400 0.136836 0.039 Uiso 1 1 calc R U . . .
C39 C 0.3080(3) 0.3594(3) -0.0767(2) 0.0342(11) Uani 1 1 d . . . . .
C22 C 0.4453(3) -0.0412(3) 0.2352(4) 0.0574(16) Uani 1 1 d . U . . .
C7 C 0.2908(4) 0.0557(3) -0.0643(3) 0.0617(19) Uani 1 1 d . . . . .
H7 H 0.341849 0.083159 -0.046540 0.074 Uiso 1 1 calc R U . . .
C40 C 0.2991(3) 0.3837(4) -0.1567(3) 0.0568(17) Uani 1 1 d . . . . .
H40A H 0.281387 0.438457 -0.160340 0.085 Uiso 1 1 calc R U . . .
H40B H 0.255016 0.351196 -0.183798 0.085 Uiso 1 1 calc R U . . .
H40C H 0.355236 0.377095 -0.177992 0.085 Uiso 1 1 calc R U . . .
C28 C 0.4049(3) -0.1643(3) 0.2982(4) 0.0579(15) Uani 1 1 d . U . . .
H28 H 0.349796 -0.142128 0.305706 0.070 Uiso 1 1 calc R U . . .
C38 C 0.3093(3) 0.2811(3) -0.0574(3) 0.0453(14) Uani 1 1 d . . . . .
H38 H 0.304028 0.242727 -0.095210 0.054 Uiso 1 1 calc R U . . .
C29 C 0.5630(3) 0.1139(3) 0.1878(3) 0.0497(15) Uani 1 1 d . . . . .
H29 H 0.614917 0.083821 0.189602 0.060 Uiso 1 1 calc R U . . .
C20 C 0.3869(3) 0.0649(4) 0.5716(4) 0.070(2) Uani 1 1 d . . . . .
H20 H 0.393255 0.082382 0.621350 0.084 Uiso 1 1 calc R U . . .
C15 C 0.3603(3) 0.0928(3) 0.4429(3) 0.0470(15) Uani 1 1 d . . . . .
C21 C 0.3688(3) 0.1188(4) 0.5148(3) 0.0563(17) Uani 1 1 d . . . . .
H21 H 0.362496 0.172596 0.525645 0.068 Uiso 1 1 calc R U . . .
C16 C 0.3705(3) 0.0153(3) 0.4264(4) 0.0536(17) Uani 1 1 d . . . . .
H16 H 0.364815 -0.002071 0.376629 0.064 Uiso 1 1 calc R U . . .
C18 C 0.3958(3) -0.0144(5) 0.5564(5) 0.082(3) Uani 1 1 d . . . . .
C17 C 0.3893(3) -0.0370(4) 0.4833(5) 0.072(2) Uani 1 1 d . . . . .
H17 H 0.397902 -0.090320 0.471744 0.086 Uiso 1 1 calc R U . . .
O6 O 0.34370(18) 0.35307(16) 0.20826(16) 0.0255(6) Uani 1 1 d . . . . .
O5 O 0.26783(17) 0.23045(16) 0.17761(17) 0.0290(7) Uani 1 1 d . . . . .
N6 N 0.4202(2) 0.22639(19) 0.1726(2) 0.0269(8) Uani 1 1 d . . . . .
C36 C 0.3253(2) 0.3140(2) 0.0707(2) 0.0222(9) Uani 1 1 d . . . . .
C44 C -0.0857(4) -0.1972(3) 0.1170(3) 0.0532(15) Uani 1 1 d . . . . .
H44A H -0.136792 -0.162249 0.109808 0.064 Uiso 1 1 calc R U . . .
H44B H -0.101862 -0.243518 0.145423 0.064 Uiso 1 1 calc R U . . .
C27 C 0.4259(3) -0.2388(3) 0.3253(4) 0.0707(18) Uani 1 1 d . U . . .
H27 H 0.385414 -0.266502 0.352244 0.085 Uiso 1 1 calc R U . . .
C3 C 0.1577(4) -0.0075(3) -0.0426(3) 0.0504(14) Uani 1 1 d . . . . .
H3 H 0.115687 -0.023579 -0.010071 0.060 Uiso 1 1 calc R U . . .
C26 C 0.5045(3) -0.2720(3) 0.3134(4) 0.081(2) Uani 1 1 d . U . . .
H26 H 0.518412 -0.322462 0.332361 0.097 Uiso 1 1 calc R U . . .
C43 C -0.0098(4) -0.1559(4) 0.1554(3) 0.0580(16) Uani 1 1 d . . . . .
H43A H -0.030086 -0.111401 0.184161 0.070 Uiso 1 1 calc R U . . .
H43B H 0.023601 -0.191804 0.189621 0.070 Uiso 1 1 calc R U . . .
C6 C 0.2767(5) 0.0390(3) -0.1394(4) 0.082(3) Uani 1 1 d . . . . .
H6 H 0.317371 0.056172 -0.172553 0.099 Uiso 1 1 calc R U . . .
C46 C 0.0093(4) -0.1571(4) 0.0292(3) 0.0632(18) Uani 1 1 d . . . . .
H46A H 0.056711 -0.177360 0.000792 0.076 Uiso 1 1 calc R U . . .
H46B H -0.020944 -0.114681 0.000497 0.076 Uiso 1 1 calc R U . . .
C4 C 0.1451(4) -0.0243(4) -0.1168(3) 0.0654(18) Uani 1 1 d . . . . .
H4 H 0.094313 -0.051861 -0.135085 0.078 Uiso 1 1 calc R U . . .
C24 C 0.5440(3) -0.1582(3) 0.2478(5) 0.0818(19) Uani 1 1 d . U . . .
H24 H 0.584897 -0.130802 0.221019 0.098 Uiso 1 1 calc R U . . .
C19 C 0.4126(3) -0.0721(4) 0.6185(4) 0.094(3) Uani 1 1 d . . . . .
H19A H 0.474951 -0.084234 0.624692 0.141 Uiso 1 1 calc R U . . .
H19B H 0.379518 -0.119919 0.606830 0.141 Uiso 1 1 calc R U . . .
H19C H 0.394126 -0.049570 0.664288 0.141 Uiso 1 1 calc R U . . .
C5 C 0.2053(5) -0.0016(4) -0.1651(3) 0.070(2) Uani 1 1 d . . . . .
H5 H 0.196557 -0.014323 -0.216023 0.084 Uiso 1 1 calc R U . . .
C45 C -0.0535(4) -0.2209(4) 0.0435(4) 0.0690(19) Uani 1 1 d . . . . .
H45A H -0.024059 -0.272241 0.046975 0.083 Uiso 1 1 calc R U . . .
H45B H -0.102058 -0.223070 0.004395 0.083 Uiso 1 1 calc R U . . .
C25 C 0.5638(4) -0.2323(3) 0.2738(5) 0.086(2) Uani 1 1 d . U . . .
H25 H 0.617768 -0.255914 0.264544 0.103 Uiso 1 1 calc R U . . .
C5B C 0.4048(6) -0.0844(5) 0.0228(6) 0.0300(7) Uani 0.507(4) 1 d . . P A 2
H5BA H 0.411090 -0.028952 0.037203 0.036 Uiso 0.507(4) 1 calc R U P A 2
H5BB H 0.376980 -0.087352 -0.028169 0.036 Uiso 0.507(4) 1 calc R U P A 2
C4A C 0.4434(6) -0.1222(5) -0.0075(5) 0.0300(7) Uani 0.493(4) 1 d . . P A 1
H4AA H 0.499097 -0.115224 -0.030451 0.036 Uiso 0.493(4) 1 calc R U P A 1
H4AB H 0.394776 -0.104534 -0.042446 0.036 Uiso 0.493(4) 1 calc R U P A 1
C3A C 0.4307(6) -0.2085(5) 0.0159(6) 0.0300(7) Uani 0.493(4) 1 d . . P A 1
H3AA H 0.380150 -0.232209 -0.012967 0.036 Uiso 0.493(4) 1 calc R U P A 1
H3AB H 0.483413 -0.239772 0.008498 0.036 Uiso 0.493(4) 1 calc R U P A 1
C2B C 0.3762(6) -0.2066(5) 0.0661(6) 0.0300(7) Uani 0.507(4) 1 d . . P A 2
H2BA H 0.334421 -0.232405 0.029665 0.036 Uiso 0.507(4) 1 calc R U P A 2
H2BB H 0.373507 -0.232979 0.114339 0.036 Uiso 0.507(4) 1 calc R U P A 2
O3 O 0.3072(2) 0.23119(18) 0.40347(19) 0.0426(9) Uani 1 1 d . . . . .
C2A C 0.4151(6) -0.2040(5) 0.0962(6) 0.0300(7) Uani 0.493(4) 1 d . . P A 1
H2AA H 0.368905 -0.241058 0.108183 0.036 Uiso 0.493(4) 1 calc R U P A 1
H2AB H 0.469040 -0.216256 0.127406 0.036 Uiso 0.493(4) 1 calc R U P A 1
C3B C 0.4701(6) -0.2112(5) 0.0405(6) 0.0300(7) Uani 0.507(4) 1 d . . P A 2
H3BA H 0.510846 -0.235118 0.079026 0.036 Uiso 0.507(4) 1 calc R U P A 2
H3BB H 0.471338 -0.241660 -0.005642 0.036 Uiso 0.507(4) 1 calc R U P A 2
C4B C 0.4932(6) -0.1248(5) 0.0280(5) 0.0300(7) Uani 0.507(4) 1 d . . P A 2
H4BA H 0.531506 -0.104216 0.069889 0.036 Uiso 0.507(4) 1 calc R U P A 2
H4BB H 0.522532 -0.118257 -0.018103 0.036 Uiso 0.507(4) 1 calc R U P A 2
C5A C 0.4441(6) -0.0790(5) 0.0649(5) 0.0300(7) Uani 0.493(4) 1 d . . P A 1
H5AA H 0.503848 -0.076200 0.089386 0.036 Uiso 0.493(4) 1 calc R U P A 1
H5AB H 0.421216 -0.025432 0.057371 0.036 Uiso 0.493(4) 1 calc R U P A 1
O1A O 0.3880(4) -0.1245(4) 0.1080(4) 0.0300(7) Uani 0.493(4) 1 d . . P A 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'
K K 0.2009 0.2494 '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'
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
_geom_angle_publ_flag
S1 Yb1 C1 147.74(8) . . ?
N3 Yb1 S1 30.81(8) . . ?
N3 Yb1 N2 70.77(12) . . ?
N3 Yb1 N5 130.33(14) . . ?
N3 Yb1 C1 117.14(11) . . ?
N3 Yb1 N6 119.04(11) . . ?
N2 Yb1 S1 101.57(9) . . ?
N2 Yb1 C1 46.52(11) . . ?
O1 Yb1 S1 167.48(8) . . ?
O1 Yb1 N3 138.11(11) . . ?
O1 Yb1 N2 67.77(11) . . ?
O1 Yb1 O2 161.91(10) . . ?
O1 Yb1 O4 92.06(13) . . ?
O1 Yb1 N5 87.17(14) . . ?
O1 Yb1 C1 21.28(10) . . ?
O1 Yb1 O5 85.04(11) . . ?
O1 Yb1 N6 87.21(12) . . ?
O2 Yb1 S1 27.99(7) . . ?
O2 Yb1 N3 58.78(11) . . ?
O2 Yb1 N2 129.55(11) . . ?
O2 Yb1 N5 80.72(14) . . ?
O2 Yb1 C1 174.69(10) . . ?
O2 Yb1 O5 92.30(11) . . ?
O2 Yb1 N6 76.22(11) . . ?
O4 Yb1 S1 92.74(10) . . ?
O4 Yb1 N3 87.44(11) . . ?
O4 Yb1 N2 81.30(11) . . ?
O4 Yb1 O2 95.75(13) . . ?
O4 Yb1 N5 67.95(11) . . ?
O4 Yb1 C1 87.25(13) . . ?
O4 Yb1 O5 161.94(10) . . ?
O4 Yb1 N6 139.23(10) . . ?
N5 Yb1 S1 105.35(12) . . ?
N5 Yb1 N2 139.58(13) . . ?
N5 Yb1 C1 104.49(14) . . ?
N5 Yb1 N6 71.31(11) . . ?
O5 Yb1 S1 86.82(8) . . ?
O5 Yb1 N3 82.95(10) . . ?
O5 Yb1 N2 81.10(10) . . ?
O5 Yb1 N5 129.52(10) . . ?
O5 Yb1 C1 83.61(10) . . ?
O5 Yb1 N6 58.56(10) . . ?
N6 Yb1 S1 96.63(9) . . ?
N6 Yb1 N2 134.50(11) . . ?
N6 Yb1 C1 104.31(12) . . ?
N2 K1 O4 57.40(8) . . ?
N1 K1 N2 26.52(10) . . ?
N1 K1 O4 75.26(10) . . ?
O1B K1 N2 101.93(14) . . ?
O1B K1 N1 89.88(15) . . ?
O1B K1 O4 74.46(16) . . ?
O1B K1 O7 123.99(18) . . ?
O1B K1 O3 81.81(15) . 2_545 ?
O7 K1 N2 87.84(10) . . ?
O7 K1 N1 74.99(11) . . ?
O7 K1 O4 144.63(9) . . ?
O6 K1 N2 89.29(9) 2_545 . ?
O6 K1 N1 110.70(9) 2_545 . ?
O6 K1 O4 87.92(9) 2_545 . ?
O6 K1 O7 85.06(10) 2_545 . ?
O6 K1 O3 98.49(10) 2_545 2_545 ?
O6 K1 O1A 133.01(17) 2_545 . ?
O3 K1 N2 158.26(10) 2_545 . ?
O3 K1 N1 133.85(11) 2_545 . ?
O3 K1 O4 142.61(9) 2_545 . ?
O3 K1 O7 72.77(10) 2_545 . ?
O3 K1 O1A 88.80(15) 2_545 . ?
O1A K1 N2 100.72(14) . . ?
O1A K1 N1 95.81(15) . . ?
O1A K1 O4 61.52(16) . . ?
O1A K1 O7 140.48(18) . . ?
O6 S2 O5 114.30(17) . . ?
O6 S2 N6 117.15(19) . . ?
O6 S2 C36 106.96(18) . . ?
O5 S2 N6 101.02(17) . . ?
O5 S2 C36 108.15(18) . . ?
N6 S2 C36 108.89(19) . . ?
N3 S1 Yb1 51.95(13) . . ?
N3 S1 C15 108.7(2) . . ?
O2 S1 Yb1 49.21(14) . . ?
O2 S1 N3 101.1(2) . . ?
O2 S1 C15 107.8(2) . . ?
C15 S1 Yb1 121.1(2) . . ?
O3 S1 Yb1 131.23(14) . . ?
O3 S1 N3 116.29(19) . . ?
O3 S1 O2 114.9(2) . . ?
O3 S1 C15 107.6(3) . . ?
C28 C23 C22 120.7(4) . . ?
C28 C23 C24 118.8(5) . . ?
C24 C23 C22 120.5(4) . . ?
C10 C9 C8 114.7(4) . . ?
C14 C9 C10 119.7(4) . . ?
C14 C9 C8 125.6(4) . . ?
S1 N3 Yb1 97.25(15) . . ?
C14 N3 Yb1 141.4(3) . . ?
C14 N3 S1 121.2(3) . . ?
Yb1 N2 K1 105.32(11) . . ?
N1 N2 Yb1 114.7(2) . . ?
N1 N2 K1 67.84(19) . . ?
C8 N2 Yb1 135.3(3) . . ?
C8 N2 K1 88.2(2) . . ?
C8 N2 N1 109.9(4) . . ?
N2 N1 K1 85.6(2) . . ?
C1 N1 K1 101.9(2) . . ?
C1 N1 N2 111.1(4) . . ?
C1 O1 Yb1 120.1(3) . . ?
C41 C42 H42 120.6 . . ?
C36 C42 H42 120.6 . . ?
C36 C42 C41 118.9(4) . . ?
S1 O2 Yb1 102.81(16) . . ?
Yb1 O4 K1 110.04(12) . . ?
C22 O4 Yb1 119.2(3) . . ?
C22 O4 K1 112.9(3) . . ?
N4 N5 Yb1 114.8(2) . . ?
C29 N5 Yb1 134.8(3) . . ?
C29 N5 N4 110.2(4) . . ?
C10 C11 H11 120.4 . . ?
C10 C11 C12 119.2(4) . . ?
C12 C11 H11 120.4 . . ?
C9 C10 H10 119.4 . . ?
C11 C10 C9 121.3(4) . . ?
C11 C10 H10 119.4 . . ?
C14 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
C12 C13 C14 121.5(4) . . ?
C31 C32 H32 121.1 . . ?
C31 C32 C33 117.9(4) . . ?
C33 C32 H32 121.1 . . ?
C34 C35 C30 117.9(4) . . ?
N6 C35 C34 124.4(4) . . ?
N6 C35 C30 117.6(4) . . ?
N1 C1 Yb1 87.6(3) . . ?
N1 C1 C2 113.9(4) . . ?
O1 C1 Yb1 38.7(2) . . ?
O1 C1 N1 126.2(5) . . ?
O1 C1 C2 119.9(4) . . ?
C2 C1 Yb1 158.6(3) . . ?
C9 C14 C13 117.7(4) . . ?
N3 C14 C9 118.2(4) . . ?
N3 C14 C13 124.2(4) . . ?
C35 C34 H34 119.3 . . ?
C33 C34 C35 121.3(4) . . ?
C33 C34 H34 119.3 . . ?
C11 C12 H12 119.7 . . ?
C13 C12 C11 120.6(4) . . ?
C13 C12 H12 119.7 . . ?
C35 C30 C29 126.1(4) . . ?
C31 C30 C35 118.6(4) . . ?
C31 C30 C29 115.3(4) . . ?
C38 C37 H37 120.3 . . ?
C38 C37 C36 119.4(4) . . ?
C36 C37 H37 120.3 . . ?
C32 C31 C30 122.9(4) . . ?
C32 C31 H31 118.5 . . ?
C30 C31 H31 118.5 . . ?
C42 C41 H41 119.1 . . ?
C39 C41 C42 121.7(4) . . ?
C39 C41 H41 119.1 . . ?
C9 C8 H8 115.9 . . ?
N2 C8 C9 128.2(4) . . ?
N2 C8 H8 115.9 . . ?
C22 N4 N5 112.0(4) . . ?
C5B O1B K1 146.7(5) . . ?
C5B O1B C2B 106.9(6) . . ?
C2B O1B K1 105.2(4) . . ?
C43 O7 K1 110.5(3) . . ?
C46 O7 K1 128.2(3) . . ?
C46 O7 C43 108.9(4) . . ?
C7 C2 C1 120.2(5) . . ?
C3 C2 C1 121.3(4) . . ?
C3 C2 C7 118.6(5) . . ?
C32 C33 H33 119.4 . . ?
C34 C33 C32 121.3(4) . . ?
C34 C33 H33 119.4 . . ?
C41 C39 C40 121.0(5) . . ?
C41 C39 C38 118.4(4) . . ?
C38 C39 C40 120.6(5) . . ?
O4 C22 C23 119.4(4) . . ?
N4 C22 C23 114.5(4) . . ?
N4 C22 O4 126.1(4) . . ?
C2 C7 H7 119.7 . . ?
C2 C7 C6 120.6(6) . . ?
C6 C7 H7 119.7 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C23 C28 H28 120.0 . . ?
C23 C28 C27 120.0(5) . . ?
C27 C28 H28 120.0 . . ?
C37 C38 C39 121.3(5) . . ?
C37 C38 H38 119.4 . . ?
C39 C38 H38 119.4 . . ?
N5 C29 C30 128.9(4) . . ?
N5 C29 H29 115.6 . . ?
C30 C29 H29 115.6 . . ?
C21 C20 H20 119.5 . . ?
C18 C20 H20 119.5 . . ?
C18 C20 C21 121.0(7) . . ?
C21 C15 S1 120.0(4) . . ?
C16 C15 S1 118.8(5) . . ?
C16 C15 C21 121.1(5) . . ?
C20 C21 H21 120.5 . . ?
C15 C21 C20 119.0(6) . . ?
C15 C21 H21 120.5 . . ?
C15 C16 H16 120.5 . . ?
C15 C16 C17 119.1(7) . . ?
C17 C16 H16 120.5 . . ?
C20 C18 C19 120.3(8) . . ?
C17 C18 C20 117.7(6) . . ?
C17 C18 C19 122.0(8) . . ?
C16 C17 H17 118.9 . . ?
C18 C17 C16 122.1(7) . . ?
C18 C17 H17 118.9 . . ?
S2 O6 K1 129.23(15) . 2 ?
S2 O5 Yb1 102.98(14) . . ?
S2 N6 Yb1 97.27(15) . . ?
C35 N6 Yb1 140.6(3) . . ?
C35 N6 S2 121.8(3) . . ?
C42 C36 S2 120.8(3) . . ?
C42 C36 C37 120.3(4) . . ?
C37 C36 S2 118.9(3) . . ?
H44A C44 H44B 109.0 . . ?
C43 C44 H44A 111.0 . . ?
C43 C44 H44B 111.0 . . ?
C43 C44 C45 104.0(5) . . ?
C45 C44 H44A 111.0 . . ?
C45 C44 H44B 111.0 . . ?
C28 C27 H27 119.8 . . ?
C26 C27 C28 120.4(5) . . ?
C26 C27 H27 119.8 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.1(5) . . ?
C4 C3 H3 119.9 . . ?
C27 C26 H26 119.9 . . ?
C27 C26 C25 120.3(5) . . ?
C25 C26 H26 119.9 . . ?
O7 C43 C44 107.3(5) . . ?
O7 C43 H43A 110.2 . . ?
O7 C43 H43B 110.2 . . ?
C44 C43 H43A 110.2 . . ?
C44 C43 H43B 110.2 . . ?
H43A C43 H43B 108.5 . . ?
C7 C6 H6 119.9 . . ?
C5 C6 C7 120.2(5) . . ?
C5 C6 H6 119.9 . . ?
O7 C46 H46A 110.3 . . ?
O7 C46 H46B 110.3 . . ?
O7 C46 C45 107.1(5) . . ?
H46A C46 H46B 108.5 . . ?
C45 C46 H46A 110.3 . . ?
C45 C46 H46B 110.3 . . ?
C3 C4 H4 119.5 . . ?
C3 C4 C5 120.9(7) . . ?
C5 C4 H4 119.5 . . ?
C23 C24 H24 119.6 . . ?
C25 C24 C23 120.9(5) . . ?
C25 C24 H24 119.6 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C6 C5 C4 119.5(6) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C44 C45 H45A 111.3 . . ?
C44 C45 H45B 111.3 . . ?
C46 C45 C44 102.5(5) . . ?
C46 C45 H45A 111.3 . . ?
C46 C45 H45B 111.3 . . ?
H45A C45 H45B 109.2 . . ?
C26 C25 H25 120.2 . . ?
C24 C25 C26 119.5(5) . . ?
C24 C25 H25 120.2 . . ?
O1B C5B H5BA 110.7 . . ?
O1B C5B H5BB 110.7 . . ?
O1B C5B C4B 105.1(7) . . ?
H5BA C5B H5BB 108.8 . . ?
C4B C5B H5BA 110.7 . . ?
C4B C5B H5BB 110.7 . . ?
H4AA C4A H4AB 109.1 . . ?
C3A C4A H4AA 111.2 . . ?
C3A C4A H4AB 111.2 . . ?
C5A C4A H4AA 111.2 . . ?
C5A C4A H4AB 111.2 . . ?
C5A C4A C3A 102.8(7) . . ?
C4A C3A H3AA 110.9 . . ?
C4A C3A H3AB 110.9 . . ?
H3AA C3A H3AB 108.9 . . ?
C2A C3A C4A 104.4(7) . . ?
C2A C3A H3AA 110.9 . . ?
C2A C3A H3AB 110.9 . . ?
O1B C2B H2BA 110.3 . . ?
O1B C2B H2BB 110.3 . . ?
O1B C2B C3B 107.2(7) . . ?
H2BA C2B H2BB 108.5 . . ?
C3B C2B H2BA 110.3 . . ?
C3B C2B H2BB 110.3 . . ?
S1 O3 K1 131.7(2) . 2 ?
C3A C2A H2AA 110.7 . . ?
C3A C2A H2AB 110.7 . . ?
H2AA C2A H2AB 108.8 . . ?
O1A C2A C3A 105.2(7) . . ?
O1A C2A H2AA 110.7 . . ?
O1A C2A H2AB 110.7 . . ?
C2B C3B H3BA 111.2 . . ?
C2B C3B H3BB 111.2 . . ?
H3BA C3B H3BB 109.1 . . ?
C4B C3B C2B 103.0(7) . . ?
C4B C3B H3BA 111.2 . . ?
C4B C3B H3BB 111.2 . . ?
C5B C4B C3B 103.4(7) . . ?
C5B C4B H4BA 111.1 . . ?
C5B C4B H4BB 111.1 . . ?
C3B C4B H4BA 111.1 . . ?
C3B C4B H4BB 111.1 . . ?
H4BA C4B H4BB 109.0 . . ?
C4A C5A H5AA 110.9 . . ?
C4A C5A H5AB 110.9 . . ?
H5AA C5A H5AB 108.9 . . ?
O1A C5A C4A 104.1(7) . . ?
O1A C5A H5AA 110.9 . . ?
O1A C5A H5AB 110.9 . . ?
C2A O1A K1 110.4(5) . . ?
C5A O1A K1 140.2(5) . . ?
C5A O1A C2A 103.8(6) . . ?
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
Yb1 S1 3.0607(14) . ?
Yb1 N3 2.430(4) . ?
Yb1 N2 2.443(3) . ?
Yb1 O1 2.221(4) . ?
Yb1 O2 2.376(4) . ?
Yb1 O4 2.235(3) . ?
Yb1 N5 2.433(3) . ?
Yb1 C1 3.077(5) . ?
Yb1 O5 2.379(3) . ?
Yb1 N6 2.436(3) . ?
K1 N2 3.163(3) . ?
K1 N1 2.938(4) . ?
K1 O4 3.190(4) . ?
K1 O1B 2.659(6) . ?
K1 O7 2.831(4) . ?
K1 O6 2.767(3) 2_545 ?
K1 O3 2.770(3) 2_545 ?
K1 O1A 2.783(6) . ?
S2 O6 1.443(3) . ?
S2 O5 1.472(3) . ?
S2 N6 1.579(3) . ?
S2 C36 1.763(4) . ?
S1 N3 1.580(4) . ?
S1 O2 1.473(3) . ?
S1 C15 1.764(5) . ?
S1 O3 1.442(4) . ?
C23 C22 1.499(6) . ?
C23 C28 1.383(7) . ?
C23 C24 1.401(7) . ?
C9 C10 1.411(5) . ?
C9 C14 1.404(6) . ?
C9 C8 1.461(6) . ?
N3 C14 1.402(5) . ?
N2 N1 1.416(5) . ?
N2 C8 1.291(5) . ?
N1 C1 1.318(5) . ?
O1 C1 1.290(6) . ?
C42 H42 0.9500 . ?
C42 C41 1.389(6) . ?
C42 C36 1.386(5) . ?
O4 C22 1.304(5) . ?
N5 N4 1.414(5) . ?
N5 C29 1.293(5) . ?
C11 H11 0.9500 . ?
C11 C10 1.374(6) . ?
C11 C12 1.383(6) . ?
C10 H10 0.9500 . ?
C13 H13 0.9500 . ?
C13 C14 1.407(6) . ?
C13 C12 1.380(6) . ?
C32 H32 0.9500 . ?
C32 C31 1.377(6) . ?
C32 C33 1.388(6) . ?
C35 C34 1.409(5) . ?
C35 C30 1.415(6) . ?
C35 N6 1.405(5) . ?
C1 C2 1.493(7) . ?
C34 H34 0.9500 . ?
C34 C33 1.376(5) . ?
C12 H12 0.9500 . ?
C30 C31 1.401(6) . ?
C30 C29 1.448(6) . ?
C37 H37 0.9500 . ?
C37 C38 1.378(7) . ?
C37 C36 1.389(6) . ?
C31 H31 0.9500 . ?
C41 H41 0.9500 . ?
C41 C39 1.374(6) . ?
C8 H8 0.9500 . ?
N4 C22 1.304(6) . ?
O1B C5B 1.418(10) . ?
O1B C2B 1.439(10) . ?
O7 C43 1.438(7) . ?
O7 C46 1.432(7) . ?
C2 C7 1.387(6) . ?
C2 C3 1.381(7) . ?
C33 H33 0.9500 . ?
C39 C40 1.509(6) . ?
C39 C38 1.387(7) . ?
C7 H7 0.9500 . ?
C7 C6 1.394(9) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C28 H28 0.9500 . ?
C28 C27 1.398(6) . ?
C38 H38 0.9500 . ?
C29 H29 0.9500 . ?
C20 H20 0.9500 . ?
C20 C21 1.398(7) . ?
C20 C18 1.397(10) . ?
C15 C21 1.378(8) . ?
C15 C16 1.375(8) . ?
C21 H21 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.383(7) . ?
C18 C17 1.380(10) . ?
C18 C19 1.508(7) . ?
C17 H17 0.9500 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C43 1.491(7) . ?
C44 C45 1.516(8) . ?
C27 H27 0.9500 . ?
C27 C26 1.370(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.379(8) . ?
C26 H26 0.9500 . ?
C26 C25 1.385(9) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C6 H6 0.9500 . ?
C6 C5 1.353(10) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C45 1.497(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.382(8) . ?
C24 H24 0.9500 . ?
C24 C25 1.382(7) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C5 H5 0.9500 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C25 H25 0.9500 . ?
C5B H5BA 0.9900 . ?
C5B H5BB 0.9900 . ?
C5B C4B 1.523(12) . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
C4A C3A 1.558(12) . ?
C4A C5A 1.510(13) . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C3A C2A 1.501(14) . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C2B C3B 1.555(12) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C2A O1A 1.447(10) . ?
C3B H3BA 0.9900 . ?
C3B H3BB 0.9900 . ?
C3B C4B 1.545(11) . ?
C4B H4BA 0.9900 . ?
C4B H4BB 0.9900 . ?
C5A H5AA 0.9900 . ?
C5A H5AB 0.9900 . ?
C5A O1A 1.440(10) . ?
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_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Yb1 S1 N3 C14 176.2(4) . . . . ?
Yb1 S1 C15 C21 169.2(3) . . . . ?
Yb1 S1 C15 C16 -14.1(4) . . . . ?
Yb1 S1 O3 K1 -9.0(3) . . . 2 ?
Yb1 N3 C14 C9 -3.5(6) . . . . ?
Yb1 N3 C14 C13 176.0(3) . . . . ?
Yb1 N2 N1 K1 97.28(17) . . . . ?
Yb1 N2 N1 C1 -3.8(4) . . . . ?
Yb1 N2 C8 C9 5.5(7) . . . . ?
Yb1 O1 C1 N1 1.7(6) . . . . ?
Yb1 O1 C1 C2 -178.3(3) . . . . ?
Yb1 O4 C22 C23 175.1(5) . . . . ?
Yb1 O4 C22 N4 -1.3(9) . . . . ?
Yb1 N5 N4 C22 -2.0(7) . . . . ?
Yb1 N5 C29 C30 -3.8(11) . . . . ?
Yb1 C1 C2 C7 -11.5(10) . . . . ?
Yb1 C1 C2 C3 170.5(6) . . . . ?
K1 N2 N1 C1 -101.1(3) . . . . ?
K1 N2 C8 C9 115.6(4) . . . . ?
K1 N1 C1 Yb1 -87.14(14) . . . . ?
K1 N1 C1 O1 -88.2(4) . . . . ?
K1 N1 C1 C2 91.8(3) . . . . ?
K1 O4 C22 C23 -53.5(7) . . . . ?
K1 O4 C22 N4 130.2(7) . . . . ?
K1 O1B C5B C4B 157.0(8) . . . . ?
K1 O1B C2B C3B -162.0(7) . . . . ?
K1 O7 C43 C44 -150.7(3) . . . . ?
K1 O7 C46 C45 122.4(4) . . . . ?
S1 N3 C14 C9 -177.5(3) . . . . ?
S1 N3 C14 C13 2.0(5) . . . . ?
S1 C15 C21 C20 175.7(4) . . . . ?
S1 C15 C16 C17 -176.4(4) . . . . ?
C23 C28 C27 C26 -1.4(11) . . . . ?
C23 C24 C25 C26 -0.6(12) . . . . ?
N3 S1 O2 Yb1 2.05(19) . . . . ?
N3 S1 C15 C21 -134.6(4) . . . . ?
N3 S1 C15 C16 42.1(4) . . . . ?
N3 S1 O3 K1 -70.3(3) . . . 2 ?
N2 N1 C1 Yb1 2.8(3) . . . . ?
N2 N1 C1 O1 1.7(6) . . . . ?
N2 N1 C1 C2 -178.3(3) . . . . ?
N1 N2 C8 C9 -178.7(4) . . . . ?
N1 C1 C2 C7 171.3(4) . . . . ?
N1 C1 C2 C3 -6.7(6) . . . . ?
O1 C1 C2 C7 -8.6(6) . . . . ?
O1 C1 C2 C3 173.4(4) . . . . ?
C42 C41 C39 C40 -179.5(4) . . . . ?
C42 C41 C39 C38 1.3(6) . . . . ?
O2 S1 N3 Yb1 -1.97(18) . . . . ?
O2 S1 N3 C14 174.3(3) . . . . ?
O2 S1 C15 C21 116.6(4) . . . . ?
O2 S1 C15 C16 -66.7(4) . . . . ?
O2 S1 O3 K1 47.5(3) . . . 2 ?
N5 N4 C22 C23 -174.3(6) . . . . ?
N5 N4 C22 O4 2.3(10) . . . . ?
C10 C9 C14 N3 178.4(3) . . . . ?
C10 C9 C14 C13 -1.1(6) . . . . ?
C10 C9 C8 N2 -179.4(4) . . . . ?
C10 C11 C12 C13 -0.2(6) . . . . ?
C35 C34 C33 C32 0.2(7) . . . . ?
C35 C30 C31 C32 -0.2(8) . . . . ?
C35 C30 C29 N5 -1.6(10) . . . . ?
C1 C2 C7 C6 -177.9(5) . . . . ?
C1 C2 C3 C4 178.5(5) . . . . ?
C14 C9 C10 C11 0.3(6) . . . . ?
C14 C9 C8 N2 1.9(7) . . . . ?
C14 C13 C12 C11 -0.6(6) . . . . ?
C34 C35 C30 C31 0.2(7) . . . . ?
C34 C35 C30 C29 179.2(5) . . . . ?
C34 C35 N6 Yb1 -170.1(3) . . . . ?
C34 C35 N6 S2 1.5(6) . . . . ?
C12 C11 C10 C9 0.3(6) . . . . ?
C12 C13 C14 C9 1.3(6) . . . . ?
C12 C13 C14 N3 -178.2(4) . . . . ?
C30 C35 C34 C33 -0.2(7) . . . . ?
C30 C35 N6 Yb1 10.2(7) . . . . ?
C30 C35 N6 S2 -178.2(4) . . . . ?
C31 C32 C33 C34 -0.3(8) . . . . ?
C31 C30 C29 N5 177.5(6) . . . . ?
C41 C42 C36 S2 178.1(3) . . . . ?
C41 C42 C36 C37 -0.6(6) . . . . ?
C41 C39 C38 C37 -1.2(7) . . . . ?
C8 C9 C10 C11 -178.5(4) . . . . ?
C8 C9 C14 N3 -2.9(6) . . . . ?
C8 C9 C14 C13 177.6(4) . . . . ?
C8 N2 N1 K1 -79.4(3) . . . . ?
C8 N2 N1 C1 179.5(3) . . . . ?
N4 N5 C29 C30 -176.9(6) . . . . ?
O1B C5B C4B C3B 34.7(10) . . . . ?
O1B C2B C3B C4B -4.3(11) . . . . ?
O7 C46 C45 C44 28.8(6) . . . . ?
C2 C7 C6 C5 -1.4(9) . . . . ?
C2 C3 C4 C5 0.0(9) . . . . ?
C33 C32 C31 C30 0.2(9) . . . . ?
C22 C23 C28 C27 -176.1(6) . . . . ?
C22 C23 C24 C25 177.0(7) . . . . ?
C7 C2 C3 C4 0.5(8) . . . . ?
C7 C6 C5 C4 2.0(10) . . . . ?
C40 C39 C38 C37 179.6(4) . . . . ?
C28 C23 C22 O4 -11.3(10) . . . . ?
C28 C23 C22 N4 165.5(7) . . . . ?
C28 C23 C24 C25 -1.3(12) . . . . ?
C28 C27 C26 C25 -0.5(11) . . . . ?
C38 C37 C36 S2 -178.0(4) . . . . ?
C38 C37 C36 C42 0.8(7) . . . . ?
C29 N5 N4 C22 172.7(6) . . . . ?
C29 C30 C31 C32 -179.4(5) . . . . ?
C20 C18 C17 C16 -3.0(8) . . . . ?
C15 S1 N3 Yb1 -115.3(2) . . . . ?
C15 S1 N3 C14 60.9(4) . . . . ?
C15 S1 O2 Yb1 116.0(2) . . . . ?
C15 S1 O3 K1 167.6(2) . . . 2 ?
C15 C16 C17 C18 1.7(7) . . . . ?
C21 C20 C18 C17 2.3(8) . . . . ?
C21 C20 C18 C19 -178.1(5) . . . . ?
C21 C15 C16 C17 0.3(7) . . . . ?
C16 C15 C21 C20 -1.0(7) . . . . ?
C18 C20 C21 C15 -0.4(8) . . . . ?
O6 S2 O5 Yb1 -122.94(16) . . . . ?
O6 S2 N6 Yb1 121.18(16) . . . . ?
O6 S2 N6 C35 -53.5(4) . . . . ?
O6 S2 C36 C42 2.3(4) . . . . ?
O6 S2 C36 C37 -178.9(3) . . . . ?
O5 S2 O6 K1 23.8(3) . . . 2 ?
O5 S2 N6 Yb1 -3.64(19) . . . . ?
O5 S2 N6 C35 -178.3(4) . . . . ?
O5 S2 C36 C42 125.9(3) . . . . ?
O5 S2 C36 C37 -55.4(4) . . . . ?
N6 S2 O6 K1 -94.1(2) . . . 2 ?
N6 S2 O5 Yb1 3.8(2) . . . . ?
N6 S2 C36 C42 -125.2(3) . . . . ?
N6 S2 C36 C37 53.6(4) . . . . ?
N6 C35 C34 C33 -179.9(4) . . . . ?
N6 C35 C30 C31 179.9(5) . . . . ?
N6 C35 C30 C29 -1.1(8) . . . . ?
C36 S2 O6 K1 143.45(19) . . . 2 ?
C36 S2 O5 Yb1 118.06(17) . . . . ?
C36 S2 N6 Yb1 -117.35(17) . . . . ?
C36 S2 N6 C35 68.0(4) . . . . ?
C36 C42 C41 C39 -0.5(6) . . . . ?
C36 C37 C38 C39 0.2(7) . . . . ?
C27 C26 C25 C24 1.5(12) . . . . ?
C3 C2 C7 C6 0.2(8) . . . . ?
C3 C4 C5 C6 -1.3(10) . . . . ?
C43 O7 C46 C45 -15.3(6) . . . . ?
C43 C44 C45 C46 -31.1(6) . . . . ?
C46 O7 C43 C44 -5.1(6) . . . . ?
C24 C23 C22 O4 170.4(7) . . . . ?
C24 C23 C22 N4 -12.8(10) . . . . ?
C24 C23 C28 C27 2.3(11) . . . . ?
C19 C18 C17 C16 177.4(4) . . . . ?
C45 C44 C43 O7 22.9(6) . . . . ?
C5B O1B C2B C3B 26.9(10) . . . . ?
C4A C3A C2A O1A 20.0(10) . . . . ?
C4A C5A O1A K1 -104.2(9) . . . . ?
C4A C5A O1A C2A 44.8(9) . . . . ?
C3A C4A C5A O1A -30.9(9) . . . . ?
C3A C2A O1A K1 119.0(7) . . . . ?
C3A C2A O1A C5A -40.4(10) . . . . ?
C2B O1B C5B C4B -38.8(10) . . . . ?
C2B C3B C4B C5B -17.7(10) . . . . ?
O3 S1 N3 Yb1 123.14(18) . . . . ?
O3 S1 N3 C14 -60.6(4) . . . . ?
O3 S1 O2 Yb1 -124.02(19) . . . . ?
O3 S1 C15 C21 -7.9(4) . . . . ?
O3 S1 C15 C16 168.8(4) . . . . ?
C5A C4A C3A C2A 6.5(10) . . . . ?
