# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_a
_database_code_depnum_ccdc_archive 'CCDC 2083573'
loop_
_audit_author_name
_audit_author_address
'Alexander Goloveshkin'
;Nesmeyanov Institute of Organoelement Compounds of Russian Academy of Sciences (INEOS RAS)
Russia
;
_audit_update_record             
;
2021-05-13 deposited with the CCDC.	2022-02-07 downloaded from the CCDC.
;
_audit_creation_date             2021-05-13
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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'

_cell_length_a                   15.3880(7)
_cell_length_b                   17.1596(8)
_cell_length_c                   18.1761(9)
_cell_angle_alpha                90
_cell_angle_beta                 94.562(2)
_cell_angle_gamma                90
_cell_volume                     4784.2(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9040
_cell_measurement_temperature    120
_cell_measurement_theta_max      27.94
_cell_measurement_theta_min      2.25
_shelx_estimated_absorpt_T_max   0.827
_shelx_estimated_absorpt_T_min   0.467
_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_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2308
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_ambient_temperature      120
_diffrn_detector_area_resol_mean ?
_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_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8420
_reflns_number_total             14587
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_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)'
_refine_diff_density_max         1.430
_refine_diff_density_min         -3.919
_refine_diff_density_rms         0.147
_refine_ls_extinction_coef       .
_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_R_factor_all          0.1136
_refine_ls_R_factor_gt           0.0461
_refine_ls_restrained_S_all      1.011
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_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_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) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: THF'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2083574'
loop_
_audit_author_name
_audit_author_address
'Alexander Goloveshkin'
;Nesmeyanov Institute of Organoelement Compounds of Russian Academy of Sciences (INEOS RAS)
Russia
;
_audit_update_record             
;
2021-05-13 deposited with the CCDC.	2022-02-07 downloaded from the CCDC.
;
_audit_creation_date             2021-05-13
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H56 K N6 O9 S2 Yb'
_chemical_formula_sum            'C56 H56 K N6 O9 S2 Yb'
_chemical_formula_weight         1233.32
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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'

_cell_length_a                   9.104(2)
_cell_length_b                   27.169(7)
_cell_length_c                   23.237(6)
_cell_angle_alpha                90
_cell_angle_beta                 90.797(5)
_cell_angle_gamma                90
_cell_volume                     5747(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9952
_cell_measurement_temperature    120
_cell_measurement_theta_max      31.19
_cell_measurement_theta_min      2.31
_shelx_estimated_absorpt_T_max   0.824
_shelx_estimated_absorpt_T_min   0.535
_exptl_absorpt_coefficient_mu    1.831
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5785
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1683 before and 0.1266 after correction.
The Ratio of minimum to maximum transmission is 0.5374.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2508
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_av_unetI/netI     0.0504
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            11908
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.406
_diffrn_reflns_theta_max         24.406
_diffrn_reflns_theta_min         0.749
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8278
_reflns_number_total             9459
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_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    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         6.926
_refine_diff_density_min         -2.206
_refine_diff_density_rms         0.220
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.205
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     693
_refine_ls_number_reflns         9459
_refine_ls_number_restraints     115
_refine_ls_R_factor_all          0.0945
_refine_ls_R_factor_gt           0.0816
_refine_ls_restrained_S_all      1.199
_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)+(0.0693P)²+118.4547P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2090
_refine_ls_wR_factor_ref         0.2165
_refine_special_details          'Refined as a 2-component inversion twin.,Twin'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.8633
 0.1367
2. Restrained distances
 O8-H8
 0.85 with sigma of 0.01
 O9-H9
 0.85 with sigma of 0.01
 C52-C51
 1.55 with sigma of 0.02
 C57-C58
 1.55 with sigma of 0.02
 O10-C57 = O7-C51
 1.45 with sigma of 0.02
 O7-C51
 1.45 with sigma of 0.01
 H7-O2
 2 with sigma of 0.02
 H10A-O5
 2.1 with sigma of 0.02
 C55-H9
 1.896726 with sigma of 0.02
 K1-H8
 3.256356 with sigma of 0.02
 K1-H9
 3.279369 with sigma of 0.02
 C53-H8
 1.88353 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C27 \\sim C32 \\sim N4 \\sim C31: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C16 \\sim C17 \\sim C18: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C6 \\sim C7 \\sim C2 \\sim C3 \\sim C1: within 2A with sigma of 0.001 and sigma
for terminal atoms of 0.002 within 2A
C32 \\sim C31 \\sim C27 \\sim C30 \\sim C28 \\sim C29: within 2A with sigma of
0.001 and sigma for terminal atoms of 0.002 within 2A
K1 \\sim O7 \\sim C51 \\sim C52: within 2A with sigma of 0.001 and sigma for
terminal atoms of 0.002 within 2A
C4 \\sim C3 \\sim C5: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02 within 2A
Uanis(C40) = Uanis(N6)
Uanis(O10) = Uanis(K1) = Uanis(C57)
Uanis(C29) = Uanis(C28)
Uanis(C26) = Uanis(N5)
4. Others
 Sof(O10)=Sof(H10A)=Sof(C58)=Sof(H58A)=Sof(H58B)=Sof(H58C)=Sof(C57)=Sof(H57A)=
 Sof(H57B)=1-FVAR(1)
 Sof(O7)=Sof(H7)=Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(C52)=Sof(H52A)=Sof(H52B)=
 Sof(H52C)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C55(H55A,H55B), C53(H53A,H53B), C51(H51A,H51B), C57(H57A,H57B)
5.b Aromatic/amide H refined with riding coordinates:
 C22(H22), C18(H18), C21(H21), C17(H17), C23(H23), C25(H25), C20(H20),
 C45(H45), C50(H50), C43(H43), C48(H48), C42(H42), C46(H46), C47(H47), C3(H3),
 C28(H28), C26(H26), C1(H1), C9(H9A), C14(H14), C38(H38), C10(H10), C4(H4),
 C39(H39), C13(H13), C6(H6), C29(H29), C35(H35), C34(H34), C5(H5), C31(H31),
 C30(H30)
5.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C37(H37A,H37B,H37C), C56(H56A,H56B,H56C), C54(H54A,H54B,
 H54C), C58(H58A,H58B,H58C), C52(H52A,H52B,H52C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 -0.00210(6) 0.25220(2) 0.88545(2) 0.01619(17) Uani 1 1 d . . . . .
S1 S 0.0027(3) 0.33492(9) 0.97579(11) 0.0180(6) Uani 1 1 d . . . . .
S2 S -0.0111(3) 0.17153(9) 0.97754(11) 0.0198(6) Uani 1 1 d . . . . .
C15 C -0.1681(13) 0.1929(4) 0.7934(5) 0.020(2) Uani 1 1 d . . . . .
N3 N -0.2744(11) 0.2251(3) 0.7988(4) 0.023(2) Uani 1 1 d . . . . .
C16 C -0.1954(14) 0.1501(4) 0.7536(5) 0.022(2) Uani 1 1 d . U . . .
C24 C -0.1161(14) 0.0694(4) 0.7168(5) 0.024(3) Uani 1 1 d . . . . .
C22 C -0.0466(18) -0.0126(5) 0.6848(7) 0.041(4) Uani 1 1 d . . . . .
H22 H 0.021762 -0.038973 0.684614 0.049 Uiso 1 1 calc R U . . .
C18 C -0.3536(15) 0.1043(5) 0.6894(6) 0.035(3) Uani 1 1 d . U . . .
H18 H -0.442754 0.101819 0.667888 0.042 Uiso 1 1 calc R U . . .
C19 C -0.2503(14) 0.0654(5) 0.6862(5) 0.028(3) Uani 1 1 d . . . . .
C21 C -0.1776(17) -0.0163(5) 0.6545(6) 0.040(3) Uani 1 1 d . . . . .
H21 H -0.198863 -0.045523 0.633459 0.047 Uiso 1 1 calc R U . . .
C17 C -0.3293(15) 0.1459(5) 0.7230(5) 0.030(2) Uani 1 1 d . U . . .
H17 H -0.401516 0.171070 0.725181 0.036 Uiso 1 1 calc R U . . .
C23 C -0.0152(16) 0.0302(4) 0.7158(5) 0.031(3) Uani 1 1 d . . . . .
H23 H 0.075168 0.032933 0.736477 0.037 Uiso 1 1 calc R U . . .
C25 C -0.0907(13) 0.1133(4) 0.7493(5) 0.021(2) Uani 1 1 d . . . . .
H25 H 0.001216 0.117484 0.768506 0.025 Uiso 1 1 calc R U . . .
C20 C -0.2761(16) 0.0210(5) 0.6542(6) 0.036(3) Uani 1 1 d . . . . .
H20 H -0.364461 0.017743 0.632310 0.043 Uiso 1 1 calc R U . . .
C45 C 0.2815(17) 0.4835(5) 0.6533(6) 0.040(3) Uani 1 1 d . . . . .
H45 H 0.369638 0.487196 0.632268 0.048 Uiso 1 1 calc R U . . .
C33 C -0.0667(13) 0.1110(4) 0.9587(5) 0.022(3) Uani 1 1 d . . . . .
C50 C 0.0913(12) 0.3899(4) 0.7487(5) 0.019(2) Uani 1 1 d . . . . .
H50 H 0.000607 0.385584 0.767781 0.022 Uiso 1 1 calc R U . . .
C44 C 0.2546(14) 0.4389(5) 0.6857(6) 0.029(3) Uani 1 1 d . . . . .
C41 C 0.2002(12) 0.3541(4) 0.7526(5) 0.018(2) Uani 1 1 d . . . . .
C43 C 0.3612(15) 0.4013(5) 0.6894(6) 0.035(3) Uani 1 1 d . . . . .
H43 H 0.451009 0.404313 0.669388 0.042 Uiso 1 1 calc R U . . .
C49 C 0.1179(15) 0.4340(4) 0.7153(5) 0.027(3) Uani 1 1 d . . . . .
C48 C 0.0125(16) 0.4724(4) 0.7139(5) 0.032(3) Uani 1 1 d . . . . .
H48 H -0.077336 0.469130 0.733824 0.038 Uiso 1 1 calc R U . . .
C42 C 0.3339(14) 0.3597(5) 0.7227(6) 0.029(3) Uani 1 1 d . . . . .
H42 H 0.406253 0.334556 0.725364 0.034 Uiso 1 1 calc R U . . .
C46 C 0.1796(17) 0.5199(5) 0.6532(6) 0.040(3) Uani 1 1 d . . . . .
H46 H 0.199451 0.549501 0.632896 0.048 Uiso 1 1 calc R U . . .
C47 C 0.0427(19) 0.5153(5) 0.6828(7) 0.045(4) Uani 1 1 d . . . . .
H47 H -0.027160 0.541298 0.681248 0.054 Uiso 1 1 calc R U . . .
K1 K 0.0296(3) 0.25489(10) 1.10707(11) 0.0312(7) Uani 1 1 d D . . . .
N5 N 0.2444(11) 0.2446(3) 0.8426(4) 0.0199(15) Uani 1 1 d . . . . .
C3 C -0.4995(12) 0.3571(4) 0.8898(5) 0.0195(11) Uani 1 1 d . U . . .
H3 H -0.568701 0.349002 0.860301 0.023 Uiso 1 1 calc R U . . .
C28 C 0.4944(13) 0.1481(4) 0.8888(5) 0.0253(5) Uani 1 1 d . U . . .
H28 H 0.562543 0.156271 0.859712 0.030 Uiso 1 1 calc R U . . .
O6 O 0.0147(10) 0.1711(3) 1.0388(3) 0.0271(18) Uani 1 1 d . . . . .
N2 N -0.2426(10) 0.2596(3) 0.8431(4) 0.0152(19) Uani 1 1 d . . . . .
O2 O 0.1211(9) 0.3001(3) 0.9574(3) 0.0240(18) Uani 1 1 d D . . . .
O3 O -0.0254(9) 0.3356(3) 1.0378(3) 0.0221(17) Uani 1 1 d . . . . .
O1 O -0.0451(9) 0.1935(3) 0.8204(3) 0.0221(18) Uani 1 1 d . . . . .
O4 O 0.0445(8) 0.3098(3) 0.8196(3) 0.0182(16) Uani 1 1 d . . . . .
N4 N 0.1225(10) 0.1869(3) 0.9362(4) 0.0192(19) Uani 1 1 d . U . . .
O5 O -0.1273(9) 0.2056(3) 0.9595(3) 0.0232(18) Uani 1 1 d D . . . .
N1 N -0.1282(11) 0.3185(3) 0.9355(4) 0.020(2) Uani 1 1 d . . . . .
O8 O 0.1604(11) 0.2186(3) 1.1999(4) 0.033(2) Uani 1 1 d D . . . .
H8 H 0.154(8) 0.229(3) 1.2345(9) 0.050 Uiso 1 1 d D U . . .
N6 N 0.2785(10) 0.2796(3) 0.7985(4) 0.0193(15) Uani 1 1 d . . . . .
O9 O -0.1465(10) 0.2775(3) 1.1988(4) 0.033(2) Uani 1 1 d D . . . .
H9 H -0.141(7) 0.261(3) 1.2299(18) 0.049 Uiso 1 1 d D U . . .
C40 C 0.1682(13) 0.3111(4) 0.7929(5) 0.0193(15) Uani 1 1 d . . . . .
C26 C 0.3520(13) 0.2130(4) 0.8482(5) 0.0199(15) Uani 1 1 d . . . . .
H26 H 0.431300 0.215808 0.822288 0.024 Uiso 1 1 calc R U . . .
C1 C -0.3482(13) 0.2918(4) 0.8491(5) 0.0192(12) Uani 1 1 d . U . . .
H1 H -0.426237 0.289342 0.821706 0.023 Uiso 1 1 calc R U . . .
C11 C 0.1618(12) 0.4881(4) 0.9216(5) 0.022(3) Uani 1 1 d . . . . .
C2 C -0.3642(12) 0.3310(4) 0.8917(5) 0.0192(11) Uani 1 1 d . U . . .
C9 C 0.0575(14) 0.4083(4) 0.8979(5) 0.026(3) Uani 1 1 d . . . . .
H9A H 0.021871 0.385813 0.869752 0.031 Uiso 1 1 calc R U . . .
C7 C -0.2623(12) 0.3430(4) 0.9346(5) 0.0191(11) Uani 1 1 d . U . . .
C14 C 0.1126(13) 0.4280(4) 0.9975(5) 0.022(3) Uani 1 1 d . . . . .
H14 H 0.113185 0.419356 1.037103 0.027 Uiso 1 1 calc R U . . .
C27 C 0.3604(13) 0.1733(4) 0.8918(5) 0.0249(7) Uani 1 1 d . U . . .
C38 C -0.1097(13) 0.0506(4) 0.8848(5) 0.024(3) Uani 1 1 d . . . . .
H38 H -0.106591 0.041289 0.845411 0.029 Uiso 1 1 calc R U . . .
C32 C 0.2555(13) 0.1624(4) 0.9353(5) 0.0248(8) Uani 1 1 d . U . . .
C10 C 0.1074(14) 0.4545(4) 0.8817(5) 0.024(3) Uani 1 1 d . . . . .
H10 H 0.104223 0.463288 0.842105 0.029 Uiso 1 1 calc R U . . .
C4 C -0.5365(13) 0.3941(4) 0.9290(5) 0.023(2) Uani 1 1 d . U . . .
H4 H -0.628213 0.410640 0.926645 0.028 Uiso 1 1 calc R U . . .
C8 C 0.0601(14) 0.3952(4) 0.9561(5) 0.022(3) Uani 1 1 d . . . . .
C36 C -0.1636(14) 0.0172(4) 0.9259(6) 0.028(3) Uani 1 1 d . . . . .
C39 C -0.0611(14) 0.0973(4) 0.9015(5) 0.026(3) Uani 1 1 d . . . . .
H39 H -0.024199 0.119517 0.873659 0.032 Uiso 1 1 calc R U . . .
C13 C 0.1645(13) 0.4738(4) 0.9798(5) 0.024(3) Uani 1 1 d . . . . .
H13 H 0.202754 0.495995 1.007890 0.028 Uiso 1 1 calc R U . . .
C6 C -0.3030(12) 0.3804(4) 0.9741(5) 0.0193(12) Uani 1 1 d . U . . .
H6 H -0.235703 0.388687 1.004222 0.023 Uiso 1 1 calc R U . . .
C29 C 0.5277(13) 0.1116(4) 0.9279(5) 0.0253(5) Uani 1 1 d . U . . .
H29 H 0.617257 0.093765 0.925800 0.030 Uiso 1 1 calc R U . . .
C35 C -0.1666(15) 0.0315(5) 0.9842(6) 0.031(3) Uani 1 1 d . . . . .
H35 H -0.201951 0.009192 1.012365 0.037 Uiso 1 1 calc R U . . .
C34 C -0.1181(14) 0.0777(4) 1.0007(5) 0.026(3) Uani 1 1 d . . . . .
H34 H -0.119356 0.087110 1.040065 0.032 Uiso 1 1 calc R U . . .
C5 C -0.4341(14) 0.4053(5) 0.9711(6) 0.029(3) Uani 1 1 d . U . . .
H5 H -0.454395 0.430436 0.998291 0.035 Uiso 1 1 calc R U . . .
C12 C 0.2137(15) 0.5377(4) 0.9024(6) 0.030(3) Uani 1 1 d . . . . .
H12A H 0.209742 0.539434 0.860311 0.044 Uiso 1 1 calc R U . . .
H12B H 0.315009 0.542868 0.915896 0.044 Uiso 1 1 calc R U . . .
H12C H 0.150290 0.563224 0.918526 0.044 Uiso 1 1 calc R U . . .
C31 C 0.2949(13) 0.1250(4) 0.9753(5) 0.0253(8) Uani 1 1 d . U . . .
H31 H 0.229195 0.116608 1.005174 0.030 Uiso 1 1 calc R U . . .
C30 C 0.4236(13) 0.1013(4) 0.9715(5) 0.0256(7) Uani 1 1 d . U . . .
H30 H 0.446439 0.076496 0.999054 0.031 Uiso 1 1 calc R U . . .
C37 C -0.2149(17) -0.0336(5) 0.9076(6) 0.036(3) Uani 1 1 d . . . . .
H37A H -0.319851 -0.037072 0.915425 0.054 Uiso 1 1 calc R U . . .
H37B H -0.159538 -0.058598 0.929153 0.054 Uiso 1 1 calc R U . . .
H37C H -0.198437 -0.037898 0.866291 0.054 Uiso 1 1 calc R U . . .
C55 C -0.2859(19) 0.3015(7) 1.1962(7) 0.055(5) Uani 1 1 d D . . . .
H55A H -0.316150 0.310920 1.235484 0.066 Uiso 1 1 calc R U . . .
H55B H -0.360662 0.278741 1.180046 0.066 Uiso 1 1 calc R U . . .
C56 C -0.276(2) 0.3461(6) 1.1595(9) 0.065(6) Uani 1 1 d . . . . .
H56A H -0.242368 0.336723 1.121081 0.097 Uiso 1 1 calc R U . . .
H56B H -0.205487 0.369299 1.176812 0.097 Uiso 1 1 calc R U . . .
H56C H -0.372482 0.361731 1.156286 0.097 Uiso 1 1 calc R U . . .
C53 C 0.291(2) 0.1907(8) 1.1961(8) 0.071(6) Uani 1 1 d D . . . .
H53A H 0.315738 0.177636 1.234858 0.085 Uiso 1 1 calc R U . . .
H53B H 0.371756 0.213054 1.184930 0.085 Uiso 1 1 calc R U . . .
C54 C 0.286(3) 0.1503(8) 1.1563(10) 0.091(8) Uani 1 1 d . . . . .
H54A H 0.215690 0.125714 1.169657 0.136 Uiso 1 1 calc R U . . .
H54B H 0.383823 0.135372 1.153930 0.136 Uiso 1 1 calc R U . . .
H54C H 0.255557 0.162351 1.118260 0.136 Uiso 1 1 calc R U . . .
O10 O -0.261(3) 0.2398(9) 1.0672(11) 0.0312(7) Uani 0.312(13) 1 d D . P A 1
H10A H -0.24(4) 0.230(17) 1.033(12) 0.047 Uiso 0.312(13) 1 d D U P A 1
C58 C -0.410(5) 0.1630(17) 1.068(2) 0.053(14) Uani 0.312(13) 1 d D . P A 1
H58A H -0.380304 0.159105 1.027637 0.080 Uiso 0.312(13) 1 calc R U P A 1
H58B H -0.507525 0.178182 1.068914 0.080 Uiso 0.312(13) 1 calc R U P A 1
H58C H -0.412891 0.130722 1.086441 0.080 Uiso 0.312(13) 1 calc R U P A 1
O7 O 0.2919(14) 0.2613(6) 1.0502(7) 0.050(3) Uani 0.688(13) 1 d D U P A 2
H7 H 0.28(2) 0.276(10) 1.012(9) 0.075 Uiso 0.688(13) 1 d D U P A 2
C51 C 0.4330(16) 0.2850(8) 1.0528(10) 0.050(3) Uani 0.688(13) 1 d D U P A 2
H51A H 0.461927 0.292189 1.093117 0.061 Uiso 0.688(13) 1 calc R U P A 2
H51B H 0.431123 0.316211 1.030784 0.061 Uiso 0.688(13) 1 calc R U P A 2
C52 C 0.542(2) 0.2477(9) 1.0254(10) 0.051(3) Uani 0.688(13) 1 d D U P A 2
H52A H 0.537170 0.250711 0.983357 0.077 Uiso 0.688(13) 1 calc R U P A 2
H52B H 0.514664 0.214131 1.036488 0.077 Uiso 0.688(13) 1 calc R U P A 2
H52C H 0.641891 0.254748 1.039043 0.077 Uiso 0.688(13) 1 calc R U P A 2
C57 C -0.299(4) 0.1960(11) 1.0994(14) 0.0312(7) Uani 0.312(13) 1 d D . P A 1
H57A H -0.340770 0.205991 1.136787 0.037 Uiso 0.312(13) 1 calc R U P A 1
H57B H -0.208737 0.176802 1.107563 0.037 Uiso 0.312(13) 1 calc R U P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 3.075(3) . ?
Yb1 S2 3.065(3) . ?
Yb1 C15 3.060(11) . ?
Yb1 N5 2.476(10) . ?
Yb1 N2 2.397(9) . ?
Yb1 O2 2.387(8) . ?
Yb1 O1 2.228(8) . ?
Yb1 O4 2.234(7) . ?
Yb1 N4 2.406(9) . ?
Yb1 O5 2.432(8) . ?
Yb1 N1 2.441(9) . ?
Yb1 C40 3.110(11) . ?
S1 K1 3.751(4) . ?
S1 O2 1.500(8) . ?
S1 O3 1.466(8) . ?
S1 N1 1.569(10) . ?
S1 C8 1.782(11) . ?
S2 C33 1.773(12) . ?
S2 K1 3.781(4) . ?
S2 O6 1.440(8) . ?
S2 N4 1.616(10) . ?
S2 O5 1.462(8) . ?
C15 N3 1.313(15) . ?
C15 C16 1.505(15) . ?
C15 O1 1.276(14) . ?
N3 N2 1.419(13) . ?
C16 C17 1.408(18) . ?
C16 C25 1.385(17) . ?
C24 C19 1.409(18) . ?
C24 C23 1.405(18) . ?
C24 C25 1.431(16) . ?
C22 H22 0.9500 . ?
C22 C21 1.38(2) . ?
C22 C23 1.395(17) . ?
C18 H18 0.9500 . ?
C18 C19 1.417(18) . ?
C18 C17 1.390(17) . ?
C19 C20 1.434(17) . ?
C21 H21 0.9500 . ?
C21 C20 1.35(2) . ?
C17 H17 0.9500 . ?
C23 H23 0.9500 . ?
C25 H25 0.9500 . ?
C20 H20 0.9500 . ?
C45 H45 0.9500 . ?
C45 C44 1.450(18) . ?
C45 C46 1.36(2) . ?
C33 C39 1.382(17) . ?
C33 C34 1.414(16) . ?
C50 H50 0.9500 . ?
C50 C41 1.391(16) . ?
C50 C49 1.450(16) . ?
C44 C43 1.411(19) . ?
C44 C49 1.436(19) . ?
C41 C42 1.418(18) . ?
C41 C40 1.530(15) . ?
C43 H43 0.9500 . ?
C43 C42 1.394(18) . ?
C49 C48 1.418(18) . ?
C48 H48 0.9500 . ?
C48 C47 1.400(18) . ?
C42 H42 0.9500 . ?
C46 H46 0.9500 . ?
C46 C47 1.44(2) . ?
C47 H47 0.9500 . ?
K1 O6 2.777(8) . ?
K1 O3 2.763(8) . ?
K1 O8 2.640(9) . ?
K1 O9 2.756(9) . ?
K1 O10 2.82(3) . ?
K1 H10A 3.1(5) . ?
K1 O7 2.750(14) . ?
N5 N6 1.434(13) . ?
N5 C26 1.308(15) . ?
C3 H3 0.9500 . ?
C3 C2 1.421(16) . ?
C3 C4 1.400(16) . ?
C28 H28 0.9500 . ?
C28 C27 1.401(17) . ?
C28 C29 1.376(16) . ?
N2 C1 1.308(15) . ?
O4 C40 1.293(14) . ?
N4 C32 1.382(15) . ?
N1 C7 1.390(15) . ?
O8 H8 0.857(10) . ?
O8 C53 1.415(19) . ?
N6 C40 1.324(15) . ?
O9 H9 0.854(10) . ?
O9 C55 1.426(19) . ?
C26 H26 0.9500 . ?
C26 C27 1.481(16) . ?
C1 H1 0.9500 . ?
C1 C2 1.463(15) . ?
C11 C10 1.389(16) . ?
C11 C13 1.407(18) . ?
C11 C12 1.498(17) . ?
C2 C7 1.391(15) . ?
C9 H9A 0.9500 . ?
C9 C10 1.387(17) . ?
C9 C8 1.398(17) . ?
C7 C6 1.422(16) . ?
C14 H14 0.9500 . ?
C14 C8 1.390(16) . ?
C14 C13 1.395(17) . ?
C27 C32 1.431(17) . ?
C38 H38 0.9500 . ?
C38 C36 1.410(17) . ?
C38 C39 1.397(16) . ?
C32 C31 1.421(16) . ?
C10 H10 0.9500 . ?
C4 H4 0.9500 . ?
C4 C5 1.376(18) . ?
C36 C35 1.410(19) . ?
C36 C37 1.517(17) . ?
C39 H39 0.9500 . ?
C13 H13 0.9500 . ?
C6 H6 0.9500 . ?
C6 C5 1.373(17) . ?
C29 H29 0.9500 . ?
C29 C30 1.425(17) . ?
C35 H35 0.9500 . ?
C35 C34 1.385(17) . ?
C34 H34 0.9500 . ?
C5 H5 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C31 H31 0.9500 . ?
C31 C30 1.341(17) . ?
C30 H30 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.49(2) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.44(2) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
O10 H10A 0.87(13) . ?
O10 C57 1.452(19) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C58 C57 1.53(2) . ?
O7 H7 0.97(16) . ?
O7 C51 1.437(9) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.559(18) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?

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 C40 95.4(2) . . ?
S2 Yb1 S1 92.65(7) . . ?
S2 Yb1 C40 150.3(2) . . ?
C15 Yb1 S1 149.8(2) . . ?
C15 Yb1 S2 95.4(2) . . ?
C15 Yb1 C40 91.9(3) . . ?
N5 Yb1 S1 109.3(2) . . ?
N5 Yb1 S2 104.8(2) . . ?
N5 Yb1 C15 96.7(3) . . ?
N5 Yb1 C40 45.7(3) . . ?
N2 Yb1 S1 102.9(2) . . ?
N2 Yb1 S2 108.3(2) . . ?
N2 Yb1 C15 47.0(3) . . ?
N2 Yb1 N5 132.0(3) . . ?
N2 Yb1 N4 133.3(3) . . ?
N2 Yb1 O5 84.3(3) . . ?
N2 Yb1 N1 72.6(3) . . ?
N2 Yb1 C40 97.7(3) . . ?
O2 Yb1 S1 28.5(2) . . ?
O2 Yb1 S2 85.3(2) . . ?
O2 Yb1 C15 178.3(3) . . ?
O2 Yb1 N5 84.7(3) . . ?
O2 Yb1 N2 131.3(3) . . ?
O2 Yb1 N4 81.1(3) . . ?
O2 Yb1 O5 90.5(3) . . ?
O2 Yb1 N1 58.9(3) . . ?
O2 Yb1 C40 88.3(3) . . ?
O1 Yb1 S1 170.7(2) . . ?
O1 Yb1 S2 87.5(2) . . ?
O1 Yb1 C15 21.3(3) . . ?
O1 Yb1 N5 79.6(3) . . ?
O1 Yb1 N2 68.3(3) . . ?
O1 Yb1 O2 160.4(3) . . ?
O1 Yb1 O4 94.0(3) . . ?
O1 Yb1 N4 83.2(3) . . ?
O1 Yb1 O5 91.6(3) . . ?
O1 Yb1 N1 140.6(3) . . ?
O1 Yb1 C40 89.0(3) . . ?
O4 Yb1 S1 87.4(2) . . ?
O4 Yb1 S2 170.6(2) . . ?
O4 Yb1 C15 89.2(3) . . ?
O4 Yb1 N5 66.5(3) . . ?
O4 Yb1 N2 80.8(3) . . ?
O4 Yb1 O2 90.3(3) . . ?
O4 Yb1 N4 139.5(3) . . ?
O4 Yb1 O5 160.8(3) . . ?
O4 Yb1 N1 84.5(3) . . ?
O4 Yb1 C40 20.8(3) . . ?
N4 Yb1 S1 101.7(2) . . ?
N4 Yb1 S2 31.5(2) . . ?
N4 Yb1 C15 100.3(3) . . ?
N4 Yb1 N5 73.3(3) . . ?
N4 Yb1 O5 59.5(3) . . ?
N4 Yb1 N1 122.2(3) . . ?
N4 Yb1 C40 118.8(3) . . ?
O5 Yb1 S1 84.3(2) . . ?
O5 Yb1 S2 27.94(19) . . ?
O5 Yb1 C15 89.3(3) . . ?
O5 Yb1 N5 132.6(3) . . ?
O5 Yb1 N1 79.6(3) . . ?
O5 Yb1 C40 178.0(3) . . ?
N1 Yb1 S1 30.4(2) . . ?
N1 Yb1 S2 100.2(2) . . ?
N1 Yb1 C15 119.4(3) . . ?
N1 Yb1 N5 133.5(3) . . ?
N1 Yb1 C40 101.1(3) . . ?
Yb1 S1 K1 97.57(8) . . ?
O2 S1 Yb1 49.4(3) . . ?
O2 S1 K1 80.0(3) . . ?
O2 S1 N1 101.2(5) . . ?
O2 S1 C8 107.0(5) . . ?
O3 S1 Yb1 132.7(3) . . ?
O3 S1 K1 38.7(3) . . ?
O3 S1 O2 115.1(5) . . ?
O3 S1 N1 116.6(5) . . ?
O3 S1 C8 107.2(5) . . ?
N1 S1 Yb1 51.8(3) . . ?
N1 S1 K1 111.2(4) . . ?
N1 S1 C8 109.3(5) . . ?
C8 S1 Yb1 119.9(4) . . ?
C8 S1 K1 136.5(4) . . ?
Yb1 S2 K1 97.13(8) . . ?
C33 S2 Yb1 120.1(4) . . ?
C33 S2 K1 140.9(4) . . ?
O6 S2 Yb1 133.7(3) . . ?
O6 S2 C33 106.2(5) . . ?
O6 S2 K1 37.3(3) . . ?
O6 S2 N4 118.4(5) . . ?
O6 S2 O5 113.4(5) . . ?
N4 S2 Yb1 51.1(3) . . ?
N4 S2 C33 107.9(5) . . ?
N4 S2 K1 104.6(4) . . ?
O5 S2 Yb1 51.2(3) . . ?
O5 S2 C33 108.2(5) . . ?
O5 S2 K1 85.0(3) . . ?
O5 S2 N4 102.3(5) . . ?
N3 C15 Yb1 86.6(7) . . ?
N3 C15 C16 117.3(10) . . ?
C16 C15 Yb1 155.8(8) . . ?
O1 C15 Yb1 39.5(5) . . ?
O1 C15 N3 126.0(10) . . ?
O1 C15 C16 116.7(10) . . ?
C15 N3 N2 111.5(9) . . ?
C17 C16 C15 120.5(10) . . ?
C25 C16 C15 119.6(10) . . ?
C25 C16 C17 119.8(10) . . ?
C19 C24 C25 117.5(11) . . ?
C23 C24 C19 119.8(11) . . ?
C23 C24 C25 122.6(11) . . ?
C21 C22 H22 120.2 . . ?
C21 C22 C23 119.6(13) . . ?
C23 C22 H22 120.2 . . ?
C19 C18 H18 118.8 . . ?
C17 C18 H18 118.8 . . ?
C17 C18 C19 122.4(12) . . ?
C24 C19 C18 119.2(11) . . ?
C24 C19 C20 117.3(12) . . ?
C18 C19 C20 123.4(12) . . ?
C22 C21 H21 119.5 . . ?
C20 C21 C22 120.9(12) . . ?
C20 C21 H21 119.5 . . ?
C16 C17 H17 120.7 . . ?
C18 C17 C16 118.6(12) . . ?
C18 C17 H17 120.7 . . ?
C24 C23 H23 119.7 . . ?
C22 C23 C24 120.6(13) . . ?
C22 C23 H23 119.7 . . ?
C16 C25 C24 122.3(11) . . ?
C16 C25 H25 118.9 . . ?
C24 C25 H25 118.9 . . ?
C19 C20 H20 119.2 . . ?
C21 C20 C19 121.6(13) . . ?
C21 C20 H20 119.2 . . ?
C44 C45 H45 120.3 . . ?
C46 C45 H45 120.3 . . ?
C46 C45 C44 119.3(14) . . ?
C39 C33 S2 118.3(9) . . ?
C39 C33 C34 120.5(11) . . ?
C34 C33 S2 121.2(9) . . ?
C41 C50 H50 120.4 . . ?
C41 C50 C49 119.2(11) . . ?
C49 C50 H50 120.4 . . ?
C43 C44 C45 121.1(13) . . ?
C43 C44 C49 120.2(11) . . ?
C49 C44 C45 118.7(12) . . ?
C50 C41 C42 120.6(10) . . ?
C50 C41 C40 115.7(10) . . ?
C42 C41 C40 123.6(10) . . ?
C44 C43 H43 120.2 . . ?
C42 C43 C44 119.6(12) . . ?
C42 C43 H43 120.2 . . ?
C44 C49 C50 119.0(11) . . ?
C48 C49 C50 120.1(12) . . ?
C48 C49 C44 120.8(11) . . ?
C49 C48 H48 120.4 . . ?
C47 C48 C49 119.1(14) . . ?
C47 C48 H48 120.4 . . ?
C41 C42 H42 119.4 . . ?
C43 C42 C41 121.3(12) . . ?
C43 C42 H42 119.4 . . ?
C45 C46 H46 118.9 . . ?
C45 C46 C47 122.2(13) . . ?
C47 C46 H46 118.9 . . ?
C48 C47 C46 119.8(14) . . ?
C48 C47 H47 120.1 . . ?
C46 C47 H47 120.1 . . ?
S1 K1 S2 72.26(7) . . ?
S1 K1 H10A 68(8) . . ?
S2 K1 H10A 49(3) . . ?
O6 K1 S1 90.49(18) . . ?
O6 K1 S2 18.32(16) . . ?
O6 K1 O10 69.8(6) . . ?
O6 K1 H10A 58(6) . . ?
O3 K1 S1 19.37(16) . . ?
O3 K1 S2 89.80(17) . . ?
O3 K1 O6 108.1(2) . . ?
O3 K1 O10 76.2(5) . . ?
O3 K1 H10A 73(9) . . ?
O8 K1 S1 154.8(2) . . ?
O8 K1 S2 117.7(2) . . ?
O8 K1 O6 100.3(3) . . ?
O8 K1 O3 148.1(3) . . ?
O8 K1 O9 73.3(3) . . ?
O8 K1 O10 128.6(6) . . ?
O8 K1 H10A 137(9) . . ?
O8 K1 O7 91.8(4) . . ?
O9 K1 S1 117.89(19) . . ?
O9 K1 S2 134.3(2) . . ?
O9 K1 O6 126.9(3) . . ?
O9 K1 O3 99.8(3) . . ?
O9 K1 O10 74.5(6) . . ?
O9 K1 H10A 91.0(15) . . ?
O10 K1 S1 76.5(5) . . ?
O10 K1 S2 64.6(6) . . ?
O10 K1 H10A 16.4(15) . . ?
O7 K1 S1 67.7(3) . . ?
O7 K1 S2 74.5(4) . . ?
O7 K1 O6 79.3(4) . . ?
O7 K1 O3 79.7(4) . . ?
O7 K1 O9 151.2(4) . . ?
N6 N5 Yb1 116.0(6) . . ?
C26 N5 Yb1 134.1(8) . . ?
C26 N5 N6 109.7(9) . . ?
C2 C3 H3 118.2 . . ?
C4 C3 H3 118.2 . . ?
C4 C3 C2 123.6(10) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C29 C28 C27 120.2(12) . . ?
S2 O6 K1 124.3(4) . . ?
N3 N2 Yb1 114.7(7) . . ?
C1 N2 Yb1 132.9(7) . . ?
C1 N2 N3 112.1(9) . . ?
S1 O2 Yb1 102.2(4) . . ?
S1 O3 K1 122.0(4) . . ?
C15 O1 Yb1 119.2(7) . . ?
C40 O4 Yb1 121.4(7) . . ?
S2 N4 Yb1 97.4(4) . . ?
C32 N4 Yb1 139.0(8) . . ?
C32 N4 S2 123.5(8) . . ?
S2 O5 Yb1 100.8(4) . . ?
S1 N1 Yb1 97.8(5) . . ?
C7 N1 Yb1 139.9(7) . . ?
C7 N1 S1 122.2(7) . . ?
K1 O8 H8 127(2) . . ?
C53 O8 K1 121.3(9) . . ?
C53 O8 H8 108(2) . . ?
C40 N6 N5 109.0(9) . . ?
K1 O9 H9 120(2) . . ?
C55 O9 K1 126.6(8) . . ?
C55 O9 H9 109(2) . . ?
C41 C40 Yb1 156.6(8) . . ?
O4 C40 Yb1 37.8(5) . . ?
O4 C40 C41 119.2(10) . . ?
O4 C40 N6 127.0(10) . . ?
N6 C40 Yb1 89.2(7) . . ?
N6 C40 C41 113.8(10) . . ?
N5 C26 H26 117.3 . . ?
N5 C26 C27 125.4(11) . . ?
C27 C26 H26 117.3 . . ?
N2 C1 H1 115.1 . . ?
N2 C1 C2 129.8(10) . . ?
C2 C1 H1 115.1 . . ?
C10 C11 C13 117.5(11) . . ?
C10 C11 C12 120.3(11) . . ?
C13 C11 C12 122.2(11) . . ?
C3 C2 C1 115.9(10) . . ?
C7 C2 C3 118.3(10) . . ?
C7 C2 C1 125.7(10) . . ?
C10 C9 H9A 120.3 . . ?
C10 C9 C8 119.5(10) . . ?
C8 C9 H9A 120.3 . . ?
N1 C7 C2 118.4(10) . . ?
N1 C7 C6 124.7(10) . . ?
C2 C7 C6 116.9(10) . . ?
C8 C14 H14 120.6 . . ?
C8 C14 C13 118.9(11) . . ?
C13 C14 H14 120.6 . . ?
C28 C27 C26 111.1(11) . . ?
C28 C27 C32 121.6(11) . . ?
C32 C27 C26 127.2(11) . . ?
C36 C38 H38 119.8 . . ?
C39 C38 H38 119.8 . . ?
C39 C38 C36 120.5(12) . . ?
N4 C32 C27 120.3(10) . . ?
N4 C32 C31 123.2(11) . . ?
C31 C32 C27 116.5(11) . . ?
C11 C10 H10 119.1 . . ?
C9 C10 C11 121.8(11) . . ?
C9 C10 H10 119.1 . . ?
C3 C4 H4 121.4 . . ?
C5 C4 C3 117.1(11) . . ?
C5 C4 H4 121.4 . . ?
C9 C8 S1 118.7(8) . . ?
C14 C8 S1 120.8(9) . . ?
C14 C8 C9 120.4(11) . . ?
C38 C36 C37 120.2(12) . . ?
C35 C36 C38 119.1(11) . . ?
C35 C36 C37 120.6(11) . . ?
C33 C39 C38 119.8(11) . . ?
C33 C39 H39 120.1 . . ?
C38 C39 H39 120.1 . . ?
C11 C13 H13 119.1 . . ?
C14 C13 C11 121.8(11) . . ?
C14 C13 H13 119.1 . . ?
C7 C6 H6 118.2 . . ?
C5 C6 C7 123.6(11) . . ?
C5 C6 H6 118.2 . . ?
C28 C29 H29 121.0 . . ?
C28 C29 C30 118.0(11) . . ?
C30 C29 H29 121.0 . . ?
C36 C35 H35 119.9 . . ?
C34 C35 C36 120.3(11) . . ?
C34 C35 H35 119.9 . . ?
C33 C34 H34 120.1 . . ?
C35 C34 C33 119.8(11) . . ?
C35 C34 H34 120.1 . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.5(11) . . ?
C6 C5 H5 119.8 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C32 C31 H31 119.6 . . ?
C30 C31 C32 120.9(12) . . ?
C30 C31 H31 119.6 . . ?
C29 C30 H30 118.6 . . ?
C31 C30 C29 122.9(11) . . ?
C31 C30 H30 118.6 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O9 C55 H55A 109.8 . . ?
O9 C55 H55B 109.8 . . ?
O9 C55 C56 109.5(13) . . ?
H55A C55 H55B 108.2 . . ?
C56 C55 H55A 109.8 . . ?
C56 C55 H55B 109.8 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O8 C53 H53A 108.4 . . ?
O8 C53 H53B 108.4 . . ?
O8 C53 C54 115.4(16) . . ?
H53A C53 H53B 107.5 . . ?
C54 C53 H53A 108.4 . . ?
C54 C53 H53B 108.4 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
K1 O10 H10A 97(10) . . ?
C57 O10 K1 100(2) . . ?
C57 O10 H10A 107(10) . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
K1 O7 H7 110(10) . . ?
C51 O7 K1 142.2(13) . . ?
C51 O7 H7 89(10) . . ?
O7 C51 H51A 110.7 . . ?
O7 C51 H51B 110.7 . . ?
O7 C51 C52 105.4(16) . . ?
H51A C51 H51B 108.8 . . ?
C52 C51 H51A 110.7 . . ?
C52 C51 H51B 110.7 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O10 C57 C58 113(3) . . ?
O10 C57 H57A 108.9 . . ?
O10 C57 H57B 108.9 . . ?
C58 C57 H57A 108.9 . . ?
C58 C57 H57B 108.9 . . ?
H57A C57 H57B 107.7 . . ?

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 O3 K1 29.7(7) . . . . ?
Yb1 S1 N1 C7 -176.6(11) . . . . ?
Yb1 S1 C8 C9 20.0(12) . . . . ?
Yb1 S1 C8 C14 -157.2(9) . . . . ?
Yb1 S2 C33 C39 19.8(12) . . . . ?
Yb1 S2 C33 C34 -159.1(9) . . . . ?
Yb1 S2 O6 K1 14.3(9) . . . . ?
Yb1 S2 N4 C32 -176.6(11) . . . . ?
Yb1 C15 N3 N2 -3.9(8) . . . . ?
Yb1 C15 C16 C17 171.2(14) . . . . ?
Yb1 C15 C16 C25 -6(3) . . . . ?
Yb1 N5 N6 C40 3.7(10) . . . . ?
Yb1 N5 C26 C27 -9.0(17) . . . . ?
Yb1 N2 C1 C2 -11.0(18) . . . . ?
Yb1 O4 C40 C41 -174.1(7) . . . . ?
Yb1 O4 C40 N6 2.3(15) . . . . ?
Yb1 N4 C32 C27 -4.2(19) . . . . ?
Yb1 N4 C32 C31 177.5(9) . . . . ?
Yb1 N1 C7 C2 -4.6(17) . . . . ?
Yb1 N1 C7 C6 176.6(8) . . . . ?
S1 N1 C7 C2 170.2(8) . . . . ?
S1 N1 C7 C6 -8.6(16) . . . . ?
S2 C33 C39 C38 -177.4(9) . . . . ?
S2 C33 C34 C35 177.3(10) . . . . ?
S2 N4 C32 C27 170.6(9) . . . . ?
S2 N4 C32 C31 -7.7(17) . . . . ?
C15 N3 N2 Yb1 5.5(11) . . . . ?
C15 N3 N2 C1 -179.6(10) . . . . ?
C15 C16 C17 C18 -176.2(12) . . . . ?
C15 C16 C25 C24 173.6(11) . . . . ?
N3 C15 C16 C17 1.2(17) . . . . ?
N3 C15 C16 C25 -175.8(11) . . . . ?
N3 C15 O1 Yb1 2.3(15) . . . . ?
N3 N2 C1 C2 175.4(11) . . . . ?
C16 C15 N3 N2 172.0(9) . . . . ?
C16 C15 O1 Yb1 -175.1(7) . . . . ?
C24 C19 C20 C21 2(2) . . . . ?
C22 C21 C20 C19 -1(2) . . . . ?
C18 C19 C20 C21 -176.7(14) . . . . ?
C19 C24 C23 C22 0.0(19) . . . . ?
C19 C24 C25 C16 3.4(18) . . . . ?
C19 C18 C17 C16 2(2) . . . . ?
C21 C22 C23 C24 0(2) . . . . ?
C17 C16 C25 C24 -3.4(18) . . . . ?
C17 C18 C19 C24 -2(2) . . . . ?
C17 C18 C19 C20 176.7(14) . . . . ?
C23 C24 C19 C18 177.4(12) . . . . ?
C23 C24 C19 C20 -1.1(18) . . . . ?
C23 C24 C25 C16 -174.8(12) . . . . ?
C23 C22 C21 C20 0(2) . . . . ?
C25 C16 C17 C18 0.9(19) . . . . ?
C25 C24 C19 C18 -0.8(18) . . . . ?
C25 C24 C19 C20 -179.3(12) . . . . ?
C25 C24 C23 C22 178.1(13) . . . . ?
C45 C44 C43 C42 177.7(13) . . . . ?
C45 C44 C49 C50 -178.8(12) . . . . ?
C45 C44 C49 C48 -1.4(18) . . . . ?
C45 C46 C47 C48 1(2) . . . . ?
C33 S2 O6 K1 -162.3(6) . . . . ?
C33 S2 N4 Yb1 114.6(5) . . . . ?
C33 S2 N4 C32 -62.0(10) . . . . ?
C33 S2 O5 Yb1 -114.4(5) . . . . ?
C50 C41 C42 C43 1.0(18) . . . . ?
C50 C41 C40 Yb1 -8(2) . . . . ?
C50 C41 C40 O4 1.3(15) . . . . ?
C50 C41 C40 N6 -175.6(10) . . . . ?
C50 C49 C48 C47 178.0(12) . . . . ?
C44 C45 C46 C47 -2(2) . . . . ?
C44 C43 C42 C41 1(2) . . . . ?
C44 C49 C48 C47 0.6(19) . . . . ?
C41 C50 C49 C44 1.7(16) . . . . ?
C41 C50 C49 C48 -175.8(11) . . . . ?
C43 C44 C49 C50 -0.2(18) . . . . ?
C43 C44 C49 C48 177.3(12) . . . . ?
C49 C50 C41 C42 -2.1(16) . . . . ?
C49 C50 C41 C40 174.9(10) . . . . ?
C49 C44 C43 C42 -1(2) . . . . ?
C49 C48 C47 C46 0(2) . . . . ?
C42 C41 C40 Yb1 169.1(14) . . . . ?
C42 C41 C40 O4 178.2(10) . . . . ?
C42 C41 C40 N6 1.3(15) . . . . ?
C46 C45 C44 C43 -176.5(14) . . . . ?
C46 C45 C44 C49 2(2) . . . . ?
K1 S1 O2 Yb1 109.1(3) . . . . ?
K1 S1 N1 Yb1 -82.8(3) . . . . ?
K1 S1 N1 C7 100.5(9) . . . . ?
K1 S1 C8 C9 165.8(7) . . . . ?
K1 S1 C8 C14 -11.3(14) . . . . ?
K1 S2 C33 C39 180.0(7) . . . . ?
K1 S2 C33 C34 1.1(15) . . . . ?
K1 S2 N4 Yb1 -87.4(3) . . . . ?
K1 S2 N4 C32 96.0(9) . . . . ?
K1 S2 O5 Yb1 103.3(3) . . . . ?
K1 O8 C53 C54 -52(3) . . . . ?
K1 O9 C55 C56 -48(2) . . . . ?
K1 O10 C57 C58 -150(3) . . . . ?
K1 O7 C51 C52 148.9(17) . . . . ?
N5 N6 C40 Yb1 -2.7(7) . . . . ?
N5 N6 C40 C41 172.5(9) . . . . ?
N5 N6 C40 O4 -4.1(15) . . . . ?
N5 C26 C27 C28 -175.9(11) . . . . ?
N5 C26 C27 C32 -0.6(19) . . . . ?
C3 C2 C7 N1 -178.2(10) . . . . ?
C3 C2 C7 C6 0.7(16) . . . . ?
C3 C4 C5 C6 -0.8(18) . . . . ?
C28 C27 C32 N4 -178.2(11) . . . . ?
C28 C27 C32 C31 0.3(18) . . . . ?
C28 C29 C30 C31 1.1(19) . . . . ?
O6 S2 C33 C39 -163.0(10) . . . . ?
O6 S2 C33 C34 18.1(12) . . . . ?
O6 S2 N4 Yb1 -124.9(4) . . . . ?
O6 S2 N4 C32 58.5(11) . . . . ?
O6 S2 O5 Yb1 128.2(4) . . . . ?
N2 C1 C2 C3 -174.4(11) . . . . ?
N2 C1 C2 C7 2(2) . . . . ?
O2 S1 O3 K1 -27.1(7) . . . . ?
O2 S1 N1 Yb1 0.7(5) . . . . ?
O2 S1 N1 C7 -175.9(9) . . . . ?
O2 S1 C8 C9 72.4(11) . . . . ?
O2 S1 C8 C14 -104.7(10) . . . . ?
O3 S1 O2 Yb1 125.9(4) . . . . ?
O3 S1 N1 Yb1 -124.9(4) . . . . ?
O3 S1 N1 C7 58.5(10) . . . . ?
O3 S1 C8 C9 -163.6(10) . . . . ?
O3 S1 C8 C14 19.2(12) . . . . ?
O1 C15 N3 N2 -5.4(16) . . . . ?
O1 C15 C16 C17 178.8(11) . . . . ?
O1 C15 C16 C25 1.8(16) . . . . ?
N4 S2 C33 C39 -35.1(11) . . . . ?
N4 S2 C33 C34 146.0(10) . . . . ?
N4 S2 O6 K1 76.3(7) . . . . ?
N4 S2 O5 Yb1 -0.6(5) . . . . ?
N4 C32 C31 C30 177.9(12) . . . . ?
O5 S2 C33 C39 75.0(11) . . . . ?
O5 S2 C33 C34 -103.9(11) . . . . ?
O5 S2 O6 K1 -43.6(7) . . . . ?
O5 S2 N4 Yb1 0.6(5) . . . . ?
O5 S2 N4 C32 -176.0(9) . . . . ?
N1 S1 O2 Yb1 -0.7(5) . . . . ?
N1 S1 O3 K1 91.2(6) . . . . ?
N1 S1 C8 C9 -36.4(12) . . . . ?
N1 S1 C8 C14 146.5(10) . . . . ?
N1 C7 C6 C5 177.6(11) . . . . ?
N6 N5 C26 C27 176.3(10) . . . . ?
C40 C41 C42 C43 -175.7(12) . . . . ?
C26 N5 N6 C40 179.5(9) . . . . ?
C26 C27 C32 N4 7.0(19) . . . . ?
C26 C27 C32 C31 -174.6(11) . . . . ?
C1 C2 C7 N1 5.1(17) . . . . ?
C1 C2 C7 C6 -176.1(11) . . . . ?
C2 C3 C4 C5 0.3(17) . . . . ?
C2 C7 C6 C5 -1.2(17) . . . . ?
C7 C6 C5 C4 1.3(19) . . . . ?
C27 C28 C29 C30 -1.3(17) . . . . ?
C27 C32 C31 C30 -0.5(18) . . . . ?
C38 C36 C35 C34 0(2) . . . . ?
C32 C31 C30 C29 -0.2(19) . . . . ?
C10 C11 C13 C14 -1.0(17) . . . . ?
C10 C9 C8 S1 -177.4(10) . . . . ?
C10 C9 C8 C14 -0.3(19) . . . . ?
C4 C3 C2 C1 176.7(10) . . . . ?
C4 C3 C2 C7 -0.3(17) . . . . ?
C8 S1 O2 Yb1 -115.1(5) . . . . ?
C8 S1 O3 K1 -146.0(5) . . . . ?
C8 S1 N1 Yb1 113.4(5) . . . . ?
C8 S1 N1 C7 -63.2(10) . . . . ?
C8 C9 C10 C11 0.8(19) . . . . ?
C8 C14 C13 C11 1.5(18) . . . . ?
C36 C38 C39 C33 -0.5(19) . . . . ?
C36 C35 C34 C33 1(2) . . . . ?
C39 C33 C34 C35 -1.6(19) . . . . ?
C39 C38 C36 C35 -0.5(19) . . . . ?
C39 C38 C36 C37 -179.4(12) . . . . ?
C13 C11 C10 C9 -0.2(18) . . . . ?
C13 C14 C8 S1 176.2(9) . . . . ?
C13 C14 C8 C9 -0.9(18) . . . . ?
C29 C28 C27 C26 176.2(11) . . . . ?
C29 C28 C27 C32 0.6(18) . . . . ?
C34 C33 C39 C38 1.6(19) . . . . ?
C12 C11 C10 C9 -179.6(12) . . . . ?
C12 C11 C13 C14 178.4(11) . . . . ?
C37 C36 C35 C34 179.4(13) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.8633
2 0.1367

_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: EtOH'
_exptl_crystal_preparation       Luminescent
