#------------------------------------------------------------------------------
#$Date: 2021-04-05 16:52:07 +0200 (lun 05 de abr de 2021) $
#$Revision: 263768 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/68/7706838.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_7706838
loop_
_publ_author_name
'Kovalenko, Anton D.'
'Pavlov, Alexander A.'
'Ustinovich, Ilya D.'
'Kalyakina, Alena S.'
'Goloveshkin, Alexander S.'
'Marciniak, Łukasz'
'Lepnev, Leonid S.'
'Burlov, Anatolii S.'
'Schepers, Ute'
'Bräse, Stefan'
'Utochnikova, Valentina V.'
_publ_section_title
;
 Highly NIR-emitting ytterbium complexes containing
 2-(tosylaminobenzylidene)-N-benzoylhydrazone anions: structure in
 solution and use for bioimaging.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3786
_journal_page_last               3791
_journal_paper_doi               10.1039/d0dt03913f
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C48 H52 K N6 O9 S2 Yb'
_chemical_formula_sum            'C48 H52 K N6 O9 S2 Yb'
_chemical_formula_weight         1133.22
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2020-04-08
_audit_creation_method
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_audit_update_record
;
2020-07-17 deposited with the CCDC.	2021-03-11 downloaded from the CCDC.
;
_cell_angle_alpha                86.803(2)
_cell_angle_beta                 88.788(2)
_cell_angle_gamma                74.750(2)
_cell_formula_units_Z            2
_cell_length_a                   9.2427(13)
_cell_length_b                   11.0807(15)
_cell_length_c                   24.563(3)
_cell_measurement_reflns_used    6281
_cell_measurement_temperature    120
_cell_measurement_theta_max      29.65
_cell_measurement_theta_min      2.28
_cell_volume                     2423.2(6)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0633
_diffrn_reflns_av_unetI/netI     0.0961
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            25777
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         0.83
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.163
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5794
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0886 before and 0.0509 after correction.
The Ratio of minimum to maximum transmission is 0.7766.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1150
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.995
_refine_diff_density_min         -1.805
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     618
_refine_ls_number_reflns         11989
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0429
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0223P)²+1.4751P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0740
_refine_ls_wR_factor_ref         0.0832
_reflns_number_gt                9318
_reflns_number_total             11989
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0dt03913f2.cif
_cod_data_source_block           a
_cod_depositor_comments          'Adding full bibliography for 7706838.cif.'
_cod_database_code               7706838
_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, All O(H) groups
2. Restrained distances
 O3S-H3S
 0.85 with sigma of 0.01
 O1S-H1S
 0.85 with sigma of 0.01
 O2S-H2S
 0.85 with sigma of 0.01
 C5S-H3S
 1.873851 with sigma of 0.02
 K5-H3S
 3.175585 with sigma of 0.02
 C1S-H1S
 1.88629 with sigma of 0.02
 K5-H1S
 3.286641 with sigma of 0.02
 C3S-H2S
 1.895492 with sigma of 0.02
 K5-H2S
 3.125781 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C1S(H1SA,H1SB), C5S(H5SA,H5SB), C3S(H3SA,H3SB)
3.b Aromatic/amide H refined with riding coordinates:
 C19(H19), C40(H40), C20(H20), C32(H32), C38(H38), C11(H11), C18(H18),
 C39(H39), C42(H42), C41(H41), C2(H2), C35(H35), C12(H12), C14(H14), C24(H24),
 C21(H21), C30(H30), C31(H31), C7(H7), C23(H23), C28(H28), C33(H33), C27(H27),
 C17(H17), C9(H9), C10(H10), C6(H6), C3(H3)
3.c Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C5(H5A,H5B,H5C), C2S(H2SA,H2SB,H2SC), C6S(H6SA,H6SB,
 H6SC), C4S(H4SA,H4SB,H4SC)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb1 Yb 0.98227(2) 0.050429(19) 0.238980(8) 0.01183(5) Uani 1 1 d . . .
S1 S 0.89308(11) 0.24034(10) 0.32795(4) 0.0147(2) Uani 1 1 d . . .
S2 S 0.92952(11) 0.25852(10) 0.14951(4) 0.0133(2) Uani 1 1 d . . .
O1 O 0.7984(3) 0.1955(3) 0.29038(12) 0.0173(7) Uani 1 1 d . . .
O6 O 0.9753(3) -0.0957(3) 0.30424(12) 0.0156(6) Uani 1 1 d . . .
O3 O 1.0875(3) -0.0817(3) 0.17606(12) 0.0170(7) Uani 1 1 d . . .
O2 O 0.8695(3) 0.3739(3) 0.32456(12) 0.0203(7) Uani 1 1 d . . .
O4 O 1.0449(3) 0.2231(3) 0.19213(12) 0.0170(7) Uani 1 1 d . . .
O5 O 0.8416(3) 0.3876(3) 0.14870(12) 0.0206(7) Uani 1 1 d . . .
N6 N 0.7472(4) -0.1191(3) 0.27444(14) 0.0153(8) Uani 1 1 d . . .
N1 N 1.0532(4) 0.1567(3) 0.31325(13) 0.0123(7) Uani 1 1 d . . .
N4 N 0.8405(4) 0.1573(3) 0.16145(14) 0.0135(7) Uani 1 1 d . . .
N2 N 1.2503(4) -0.0320(3) 0.25131(14) 0.0137(7) Uani 1 1 d . . .
N3 N 1.3201(4) -0.1281(3) 0.21621(14) 0.0148(8) Uani 1 1 d . . .
N5 N 0.7651(4) -0.0319(3) 0.23182(14) 0.0143(8) Uani 1 1 d . . .
C19 C 1.3910(5) -0.4282(4) 0.06556(19) 0.0242(11) Uani 1 1 d . . .
H19 H 1.4257 -0.4939 0.0414 0.029 Uiso 1 1 calc R . .
C40 C 0.8336(6) -0.3776(5) 0.4511(2) 0.0303(12) Uani 1 1 d . . .
H40 H 0.8279 -0.4288 0.4830 0.036 Uiso 1 1 calc R . .
C20 C 1.4900(5) -0.3981(4) 0.10152(18) 0.0224(10) Uani 1 1 d . . .
H20 H 1.5930 -0.4425 0.1012 0.027 Uiso 1 1 calc R . .
C26 C 1.2325(6) 0.2053(5) -0.0722(2) 0.0350(13) Uani 1 1 d . . .
H26A H 1.3411 0.1734 -0.0674 0.052 Uiso 1 1 calc R . .
H26B H 1.2103 0.2875 -0.0917 0.052 Uiso 1 1 calc R . .
H26C H 1.1955 0.1471 -0.0932 0.052 Uiso 1 1 calc R . .
C5 C 0.7050(6) 0.0956(5) 0.5546(2) 0.0357(13) Uani 1 1 d . . .
H5A H 0.7782 0.1015 0.5820 0.054 Uiso 1 1 calc R . .
H5B H 0.6965 0.0092 0.5549 0.054 Uiso 1 1 calc R . .
H5C H 0.6072 0.1518 0.5631 0.054 Uiso 1 1 calc R . .
C32 C 0.4769(5) 0.1252(5) 0.0670(2) 0.0280(12) Uani 1 1 d . . .
H32 H 0.3958 0.1163 0.0459 0.034 Uiso 1 1 calc R . .
C38 C 0.9659(5) -0.2571(4) 0.39542(19) 0.0226(10) Uani 1 1 d . . .
H38 H 1.0519 -0.2263 0.3894 0.027 Uiso 1 1 calc R . .
C11 C 1.4498(5) 0.1687(5) 0.39309(19) 0.0238(11) Uani 1 1 d . . .
H11 H 1.5394 0.1700 0.4111 0.029 Uiso 1 1 calc R . .
C18 C 1.2414(5) -0.3607(4) 0.06557(18) 0.0238(11) Uani 1 1 d . . .
H18 H 1.1739 -0.3782 0.0404 0.029 Uiso 1 1 calc R . .
C39 C 0.9578(6) -0.3331(5) 0.4412(2) 0.0305(12) Uani 1 1 d . . .
H39 H 1.0388 -0.3549 0.4662 0.037 Uiso 1 1 calc R . .
C42 C 0.7250(5) -0.2723(4) 0.36782(19) 0.0227(10) Uani 1 1 d . . .
H42 H 0.6450 -0.2529 0.3425 0.027 Uiso 1 1 calc R . .
C41 C 0.7170(6) -0.3468(5) 0.4141(2) 0.0287(12) Uani 1 1 d . . .
H41 H 0.6309 -0.3773 0.4206 0.034 Uiso 1 1 calc R . .
C34 C 0.6328(5) 0.0676(4) 0.14760(18) 0.0161(9) Uani 1 1 d . . .
C8 C 1.1831(5) 0.1637(4) 0.33994(16) 0.0135(9) Uani 1 1 d . . .
C13 C 1.3214(5) 0.0795(4) 0.32626(17) 0.0149(9) Uani 1 1 d . . .
C22 C 1.0220(4) 0.2395(4) 0.08549(17) 0.0136(9) Uani 1 1 d . . .
C1 C 0.8448(4) 0.1996(4) 0.39520(16) 0.0155(9) Uani 1 1 d . . .
C2 C 0.8728(5) 0.0741(4) 0.41208(18) 0.0201(10) Uani 1 1 d . . .
H2 H 0.9214 0.0109 0.3883 0.024 Uiso 1 1 calc R . .
C15 C 1.2263(5) -0.1436(4) 0.17944(17) 0.0154(9) Uani 1 1 d . . .
C35 C 0.6582(5) -0.0140(4) 0.19679(17) 0.0150(9) Uani 1 1 d . . .
H35 H 0.5865 -0.0605 0.2042 0.018 Uiso 1 1 calc R . .
C29 C 0.7179(4) 0.1507(4) 0.12965(17) 0.0141(9) Uani 1 1 d . . .
C36 C 0.8605(5) -0.1417(4) 0.30909(17) 0.0145(9) Uani 1 1 d . . .
C37 C 0.8495(5) -0.2253(4) 0.35795(17) 0.0164(9) Uani 1 1 d . . .
C12 C 1.4523(5) 0.0853(4) 0.35385(18) 0.0192(10) Uani 1 1 d . . .
H12 H 1.5452 0.0290 0.3448 0.023 Uiso 1 1 calc R . .
C14 C 1.3451(4) -0.0128(4) 0.28595(17) 0.0148(9) Uani 1 1 d . . .
H14 H 1.4433 -0.0672 0.2844 0.018 Uiso 1 1 calc R . .
C24 C 1.1233(5) 0.1145(5) 0.01033(19) 0.0229(11) Uani 1 1 d . . .
H24 H 1.1459 0.0363 -0.0063 0.027 Uiso 1 1 calc R . .
C16 C 1.2878(5) -0.2393(4) 0.13904(17) 0.0159(9) Uani 1 1 d . . .
C21 C 1.4395(5) -0.3050(4) 0.13733(17) 0.0174(9) Uani 1 1 d . . .
H21 H 1.5083 -0.2849 0.1612 0.021 Uiso 1 1 calc R . .
C25 C 1.1569(5) 0.2174(5) -0.01737(18) 0.0226(11) Uani 1 1 d . . .
C30 C 0.6786(5) 0.2200(4) 0.07988(18) 0.0189(10) Uani 1 1 d . . .
H30 H 0.7334 0.2777 0.0673 0.023 Uiso 1 1 calc R . .
C31 C 0.5614(5) 0.2054(5) 0.04891(19) 0.0247(11) Uani 1 1 d . . .
H31 H 0.5389 0.2510 0.0149 0.030 Uiso 1 1 calc R . .
C7 C 0.7746(5) 0.2925(4) 0.43001(18) 0.0202(10) Uani 1 1 d . . .
H7 H 0.7567 0.3784 0.4186 0.024 Uiso 1 1 calc R . .
C23 C 1.0574(5) 0.1244(4) 0.06181(18) 0.0195(10) Uani 1 1 d . . .
H23 H 1.0368 0.0533 0.0806 0.023 Uiso 1 1 calc R . .
C4 C 0.7560(5) 0.1327(5) 0.49913(18) 0.0217(10) Uani 1 1 d . . .
C28 C 1.0548(5) 0.3429(4) 0.05852(18) 0.0183(10) Uani 1 1 d . . .
H28 H 1.0304 0.4216 0.0748 0.022 Uiso 1 1 calc R . .
C33 C 0.5116(5) 0.0581(5) 0.11599(19) 0.0227(11) Uani 1 1 d . . .
H33 H 0.4522 0.0041 0.1288 0.027 Uiso 1 1 calc R . .
C27 C 1.1232(5) 0.3299(5) 0.00780(18) 0.0220(10) Uani 1 1 d . . .
H27 H 1.1477 0.4002 -0.0102 0.026 Uiso 1 1 calc R . .
C17 C 1.1904(5) -0.2680(4) 0.10221(18) 0.0189(10) Uani 1 1 d . . .
H17 H 1.0875 -0.2232 0.1023 0.023 Uiso 1 1 calc R . .
C9 C 1.1831(5) 0.2504(4) 0.38002(18) 0.0191(10) Uani 1 1 d . . .
H9 H 1.0919 0.3089 0.3892 0.023 Uiso 1 1 calc R . .
C10 C 1.3144(5) 0.2515(4) 0.40617(18) 0.0225(10) Uani 1 1 d . . .
H10 H 1.3114 0.3097 0.4334 0.027 Uiso 1 1 calc R . .
C6 C 0.7313(5) 0.2577(5) 0.48162(18) 0.0237(11) Uani 1 1 d . . .
H6 H 0.6836 0.3209 0.5056 0.028 Uiso 1 1 calc R . .
C3 C 0.8291(5) 0.0414(5) 0.46413(18) 0.0230(11) Uani 1 1 d . . .
H3 H 0.8496 -0.0445 0.4759 0.028 Uiso 1 1 calc R . .
O1S O 0.7717(4) 0.6587(3) 0.21422(13) 0.0247(7) Uani 1 1 d D . .
H1S H 0.747(3) 0.725(2) 0.2333(14) 0.037 Uiso 1 1 d D . .
C1S C 0.9260(5) 0.6460(5) 0.2010(2) 0.0281(12) Uani 1 1 d D . .
H1SA H 0.9427 0.7304 0.1950 0.034 Uiso 1 1 calc R . .
H1SB H 0.9502 0.6023 0.1666 0.034 Uiso 1 1 calc R . .
C2S C 1.0303(6) 0.5743(5) 0.2451(2) 0.0363(13) Uani 1 1 d . . .
H2SA H 1.1340 0.5722 0.2349 0.054 Uiso 1 1 calc R . .
H2SB H 1.0198 0.4885 0.2493 0.054 Uiso 1 1 calc R . .
H2SC H 1.0048 0.6156 0.2795 0.054 Uiso 1 1 calc R . .
O3S O 0.4588(4) 0.6540(3) 0.27917(13) 0.0272(8) Uani 1 1 d D . .
H3S H 0.441(4) 0.7247(16) 0.2619(14) 0.041 Uiso 1 1 d D . .
C6S C 0.3670(7) 0.5385(5) 0.3507(2) 0.0445(15) Uani 1 1 d . . .
H6SA H 0.3442 0.4810 0.3252 0.067 Uiso 1 1 calc R . .
H6SB H 0.2965 0.5475 0.3815 0.067 Uiso 1 1 calc R . .
H6SC H 0.4696 0.5051 0.3641 0.067 Uiso 1 1 calc R . .
C5S C 0.3526(6) 0.6637(5) 0.3219(2) 0.0311(12) Uani 1 1 d D . .
H5SA H 0.2502 0.6961 0.3070 0.037 Uiso 1 1 calc R . .
H5SB H 0.3687 0.7236 0.3482 0.037 Uiso 1 1 calc R . .
O2S O 0.4964(4) 0.2970(3) 0.24604(16) 0.0373(9) Uani 1 1 d D . .
H2S H 0.518(4) 0.243(4) 0.2727(15) 0.056 Uiso 1 1 d D . .
C3S C 0.3560(5) 0.2910(5) 0.2242(2) 0.0253(11) Uani 1 1 d D . .
H3SA H 0.2737 0.3214 0.2506 0.030 Uiso 1 1 calc R . .
H3SB H 0.3592 0.2037 0.2163 0.030 Uiso 1 1 calc R . .
C4S C 0.3317(5) 0.3731(5) 0.1726(2) 0.0296(12) Uani 1 1 d . . .
H4SA H 0.4101 0.3386 0.1460 0.044 Uiso 1 1 calc R . .
H4SB H 0.3359 0.4578 0.1806 0.044 Uiso 1 1 calc R . .
H4SC H 0.2333 0.3764 0.1576 0.044 Uiso 1 1 calc R . .
K5 K 0.66288(11) 0.46046(9) 0.23886(4) 0.0207(2) Uani 1 1 d D . .
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 C15 149.74(8) . . ?
S1 Yb1 C36 90.54(8) . . ?
S2 Yb1 S1 91.71(3) . . ?
S2 Yb1 C15 97.43(8) . . ?
S2 Yb1 C36 148.73(8) . . ?
O1 Yb1 S1 28.09(7) . . ?
O1 Yb1 S2 85.65(7) . . ?
O1 Yb1 N1 58.51(10) . . ?
O1 Yb1 N4 84.14(11) . . ?
O1 Yb1 N2 131.06(11) . . ?
O1 Yb1 N5 78.56(11) . . ?
O1 Yb1 C15 176.60(11) . . ?
O1 Yb1 C36 81.83(10) . . ?
O6 Yb1 S1 86.44(8) . . ?
O6 Yb1 S2 169.46(7) . . ?
O6 Yb1 O1 87.88(10) . . ?
O6 Yb1 O4 159.99(10) . . ?
O6 Yb1 N1 83.22(11) . . ?
O6 Yb1 N4 140.15(11) . . ?
O6 Yb1 N2 82.14(11) . . ?
O6 Yb1 N5 67.57(11) . . ?
O6 Yb1 C15 89.29(11) . . ?
O6 Yb1 C36 21.19(10) . . ?
O3 Yb1 S1 169.71(8) . . ?
O3 Yb1 S2 87.67(8) . . ?
O3 Yb1 O1 161.58(9) . . ?
O3 Yb1 O6 95.98(11) . . ?
O3 Yb1 O4 93.36(11) . . ?
O3 Yb1 N1 139.77(10) . . ?
O3 Yb1 N4 81.38(11) . . ?
O3 Yb1 N2 67.36(11) . . ?
O3 Yb1 N5 86.26(11) . . ?
O3 Yb1 C15 21.01(10) . . ?
O3 Yb1 C36 95.31(11) . . ?
O4 Yb1 S1 81.43(7) . . ?
O4 Yb1 S2 28.21(7) . . ?
O4 Yb1 O1 88.82(10) . . ?
O4 Yb1 N1 78.24(11) . . ?
O4 Yb1 N4 58.88(11) . . ?
O4 Yb1 N2 85.20(11) . . ?
O4 Yb1 N5 130.87(10) . . ?
O4 Yb1 C15 93.20(11) . . ?
O4 Yb1 C36 170.63(10) . . ?
N1 Yb1 S1 30.49(8) . . ?
N1 Yb1 S2 100.37(8) . . ?
N1 Yb1 N2 72.74(11) . . ?
N1 Yb1 N5 128.80(11) . . ?
N1 Yb1 C15 119.25(11) . . ?
N1 Yb1 C36 97.26(11) . . ?
N4 Yb1 S1 103.15(8) . . ?
N4 Yb1 S2 30.68(8) . . ?
N4 Yb1 N1 123.66(11) . . ?
N4 Yb1 N2 130.81(11) . . ?
N4 Yb1 N5 72.59(11) . . ?
N4 Yb1 C15 99.24(11) . . ?
N4 Yb1 C36 119.03(11) . . ?
N2 Yb1 S1 103.21(8) . . ?
N2 Yb1 S2 108.37(8) . . ?
N2 Yb1 N5 137.48(11) . . ?
N2 Yb1 C15 46.54(11) . . ?
N2 Yb1 C36 101.42(11) . . ?
N5 Yb1 S1 103.87(8) . . ?
N5 Yb1 S2 102.93(8) . . ?
N5 Yb1 C15 102.08(11) . . ?
N5 Yb1 C36 46.51(11) . . ?
C15 Yb1 C36 96.17(11) . . ?
Yb1 S1 K5 92.03(3) . . ?
O1 S1 Yb1 50.00(12) . . ?
O1 S1 N1 101.11(18) . . ?
O1 S1 C1 107.65(19) . . ?
O1 S1 K5 62.13(12) . . ?
O2 S1 Yb1 130.02(13) . . ?
O2 S1 O1 113.59(18) . . ?
O2 S1 N1 118.01(19) . . ?
O2 S1 C1 106.6(2) . . ?
O2 S1 K5 51.58(12) . . ?
N1 S1 Yb1 51.25(13) . . ?
N1 S1 C1 109.49(19) . . ?
N1 S1 K5 124.96(13) . . ?
C1 S1 Yb1 123.20(16) . . ?
C1 S1 K5 125.48(14) . . ?
Yb1 S2 K5 89.26(3) . . ?
O4 S2 Yb1 49.60(12) . . ?
O4 S2 N4 101.06(18) . . ?
O4 S2 C22 107.74(18) . . ?
O4 S2 K5 92.65(12) . . ?
O5 S2 Yb1 131.55(13) . . ?
O5 S2 O4 114.94(18) . . ?
O5 S2 N4 115.91(18) . . ?
O5 S2 C22 105.79(19) . . ?
O5 S2 K5 42.53(12) . . ?
N4 S2 Yb1 51.47(13) . . ?
N4 S2 C22 111.3(2) . . ?
N4 S2 K5 87.49(13) . . ?
C22 S2 Yb1 122.53(14) . . ?
C22 S2 K5 148.21(15) . . ?
Yb1 O1 K5 118.33(11) . . ?
S1 O1 Yb1 101.91(15) . . ?
S1 O1 K5 92.84(14) . . ?
C36 O6 Yb1 120.3(2) . . ?
C15 O3 Yb1 120.9(3) . . ?
S1 O2 K5 104.96(16) . . ?
S2 O4 Yb1 102.19(15) . . ?
S2 O5 K5 116.74(16) . . ?
C36 N6 N5 110.6(3) . . ?
S1 N1 Yb1 98.27(16) . . ?
C8 N1 Yb1 139.2(3) . . ?
C8 N1 S1 122.4(3) . . ?
S2 N4 Yb1 97.84(16) . . ?
C29 N4 Yb1 139.6(3) . . ?
C29 N4 S2 122.5(3) . . ?
N3 N2 Yb1 114.9(2) . . ?
C14 N2 Yb1 133.7(3) . . ?
C14 N2 N3 111.3(3) . . ?
C15 N3 N2 111.5(3) . . ?
N6 N5 Yb1 115.6(2) . . ?
C35 N5 Yb1 133.8(3) . . ?
C35 N5 N6 110.6(4) . . ?
C20 C19 H19 120.4 . . ?
C18 C19 H19 120.4 . . ?
C18 C19 C20 119.2(4) . . ?
C39 C40 H40 120.4 . . ?
C39 C40 C41 119.3(5) . . ?
C41 C40 H40 120.4 . . ?
C19 C20 H20 119.7 . . ?
C21 C20 C19 120.6(4) . . ?
C21 C20 H20 119.7 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
C31 C32 H32 120.4 . . ?
C33 C32 H32 120.4 . . ?
C33 C32 C31 119.3(4) . . ?
C39 C38 H38 119.7 . . ?
C39 C38 C37 120.7(5) . . ?
C37 C38 H38 119.7 . . ?
C12 C11 H11 120.6 . . ?
C12 C11 C10 118.8(4) . . ?
C10 C11 H11 120.6 . . ?
C19 C18 H18 119.9 . . ?
C17 C18 C19 120.1(4) . . ?
C17 C18 H18 119.9 . . ?
C40 C39 C38 120.7(4) . . ?
C40 C39 H39 119.7 . . ?
C38 C39 H39 119.7 . . ?
C41 C42 H42 119.7 . . ?
C41 C42 C37 120.6(4) . . ?
C37 C42 H42 119.7 . . ?
C40 C41 H41 119.8 . . ?
C42 C41 C40 120.4(5) . . ?
C42 C41 H41 119.8 . . ?
C29 C34 C35 126.2(4) . . ?
C33 C34 C35 114.5(4) . . ?
C33 C34 C29 119.3(4) . . ?
N1 C8 C13 118.5(4) . . ?
N1 C8 C9 123.3(4) . . ?
C9 C8 C13 118.2(4) . . ?
C8 C13 C14 126.5(4) . . ?
C12 C13 C8 118.5(4) . . ?
C12 C13 C14 115.0(4) . . ?
C23 C22 S2 120.7(3) . . ?
C23 C22 C28 120.5(4) . . ?
C28 C22 S2 118.8(3) . . ?
C2 C1 S1 119.2(3) . . ?
C2 C1 C7 120.6(4) . . ?
C7 C1 S1 120.2(4) . . ?
C1 C2 H2 120.3 . . ?
C1 C2 C3 119.4(4) . . ?
C3 C2 H2 120.3 . . ?
O3 C15 Yb1 38.11(19) . . ?
O3 C15 N3 124.7(4) . . ?
O3 C15 C16 118.8(4) . . ?
N3 C15 Yb1 86.7(3) . . ?
N3 C15 C16 116.5(4) . . ?
C16 C15 Yb1 156.5(3) . . ?
N5 C35 C34 128.8(4) . . ?
N5 C35 H35 115.6 . . ?
C34 C35 H35 115.6 . . ?
C34 C29 N4 118.4(4) . . ?
C34 C29 C30 118.0(4) . . ?
C30 C29 N4 123.5(4) . . ?
O6 C36 Yb1 38.48(18) . . ?
O6 C36 N6 125.5(4) . . ?
O6 C36 C37 118.7(4) . . ?
N6 C36 Yb1 87.2(3) . . ?
N6 C36 C37 115.8(4) . . ?
C37 C36 Yb1 156.3(3) . . ?
C38 C37 C42 118.3(4) . . ?
C38 C37 C36 119.5(4) . . ?
C42 C37 C36 122.1(4) . . ?
C11 C12 C13 122.5(4) . . ?
C11 C12 H12 118.7 . . ?
C13 C12 H12 118.7 . . ?
N2 C14 C13 128.8(4) . . ?
N2 C14 H14 115.6 . . ?
C13 C14 H14 115.6 . . ?
C25 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C23 C24 C25 121.2(4) . . ?
C21 C16 C15 122.7(4) . . ?
C17 C16 C15 119.0(4) . . ?
C17 C16 C21 118.3(4) . . ?
C20 C21 C16 120.7(4) . . ?
C20 C21 H21 119.6 . . ?
C16 C21 H21 119.6 . . ?
C24 C25 C26 121.0(5) . . ?
C27 C25 C26 120.7(5) . . ?
C27 C25 C24 118.3(4) . . ?
C29 C30 H30 119.4 . . ?
C31 C30 C29 121.1(4) . . ?
C31 C30 H30 119.4 . . ?
C32 C31 C30 120.6(4) . . ?
C32 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
C1 C7 H7 120.5 . . ?
C6 C7 C1 119.0(4) . . ?
C6 C7 H7 120.5 . . ?
C22 C23 C24 119.1(4) . . ?
C22 C23 H23 120.5 . . ?
C24 C23 H23 120.5 . . ?
C6 C4 C5 121.2(4) . . ?
C6 C4 C3 118.6(4) . . ?
C3 C4 C5 120.2(5) . . ?
C22 C28 H28 120.4 . . ?
C27 C28 C22 119.3(4) . . ?
C27 C28 H28 120.4 . . ?
C32 C33 C34 121.6(4) . . ?
C32 C33 H33 119.2 . . ?
C34 C33 H33 119.2 . . ?
C25 C27 C28 121.6(4) . . ?
C25 C27 H27 119.2 . . ?
C28 C27 H27 119.2 . . ?
C18 C17 C16 121.0(4) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 121.0(4) . . ?
C10 C9 H9 119.5 . . ?
C11 C10 C9 120.9(4) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C7 C6 C4 121.5(4) . . ?
C7 C6 H6 119.3 . . ?
C4 C6 H6 119.3 . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 120.9(5) . . ?
C4 C3 H3 119.5 . . ?
C1S O1S H1S 103.9(15) . . ?
C1S O1S K5 122.3(3) . . ?
K5 O1S H1S 121.2(16) . . ?
O1S C1S H1SA 109.0 . . ?
O1S C1S H1SB 109.0 . . ?
O1S C1S C2S 112.8(4) . . ?
H1SA C1S H1SB 107.8 . . ?
C2S C1S H1SA 109.0 . . ?
C2S C1S H1SB 109.0 . . ?
C1S C2S H2SA 109.5 . . ?
C1S C2S H2SB 109.5 . . ?
C1S C2S H2SC 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
C5S O3S H3S 107.7(14) . . ?
C5S O3S K5 133.2(3) . . ?
K5 O3S H3S 118.6(13) . . ?
H6SA C6S H6SB 109.5 . . ?
H6SA C6S H6SC 109.5 . . ?
H6SB C6S H6SC 109.5 . . ?
C5S C6S H6SA 109.5 . . ?
C5S C6S H6SB 109.5 . . ?
C5S C6S H6SC 109.5 . . ?
O3S C5S C6S 110.4(4) . . ?
O3S C5S H5SA 109.6 . . ?
O3S C5S H5SB 109.6 . . ?
C6S C5S H5SA 109.6 . . ?
C6S C5S H5SB 109.6 . . ?
H5SA C5S H5SB 108.1 . . ?
C3S O2S H2S 107.7(14) . . ?
C3S O2S K5 135.7(3) . . ?
K5 O2S H2S 114.8(14) . . ?
O2S C3S H3SA 110.4 . . ?
O2S C3S H3SB 110.4 . . ?
O2S C3S C4S 106.7(4) . . ?
H3SA C3S H3SB 108.6 . . ?
C4S C3S H3SA 110.4 . . ?
C4S C3S H3SB 110.4 . . ?
C3S C4S H4SA 109.5 . . ?
C3S C4S H4SB 109.5 . . ?
C3S C4S H4SC 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?
S1 K5 S2 75.86(3) . . ?
O1 K5 S1 25.03(6) . . ?
O1 K5 S2 66.72(6) . . ?
O2 K5 S1 23.47(6) . . ?
O2 K5 S2 87.98(7) . . ?
O2 K5 O1 48.47(8) . . ?
O5 K5 S1 94.14(7) . . ?
O5 K5 S2 20.73(6) . . ?
O5 K5 O1 87.40(8) . . ?
O5 K5 O2 101.43(9) . . ?
O1S K5 S1 112.59(8) . . ?
O1S K5 S2 93.21(7) . . ?
O1S K5 O1 134.00(9) . . ?
O1S K5 O2 92.26(10) . . ?
O1S K5 O5 77.08(10) . . ?
O3S K5 S1 119.43(8) . . ?
O3S K5 S2 163.50(8) . . ?
O3S K5 O1 129.73(9) . . ?
O3S K5 O2 104.30(10) . . ?
O3S K5 O5 142.86(10) . . ?
O3S K5 O1S 75.60(10) . . ?
O2S K5 S1 82.60(8) . . ?
O2S K5 S2 90.67(10) . . ?
O2S K5 O1 60.76(9) . . ?
O2S K5 O2 102.55(10) . . ?
O2S K5 O5 102.85(12) . . ?
O2S K5 O1S 164.81(11) . . ?
O2S K5 O3S 97.20(12) . . ?
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 3.0672(11) . ?
Yb1 S2 3.0452(11) . ?
Yb1 O1 2.401(3) . ?
Yb1 O6 2.226(3) . ?
Yb1 O3 2.218(3) . ?
Yb1 O4 2.373(3) . ?
Yb1 N1 2.417(3) . ?
Yb1 N4 2.405(3) . ?
Yb1 N2 2.424(3) . ?
Yb1 N5 2.426(4) . ?
Yb1 C15 3.084(4) . ?
Yb1 C36 3.088(4) . ?
S1 O1 1.476(3) . ?
S1 O2 1.436(3) . ?
S1 N1 1.572(3) . ?
S1 C1 1.767(4) . ?
S1 K5 3.4838(14) . ?
S2 O4 1.472(3) . ?
S2 O5 1.446(3) . ?
S2 N4 1.569(4) . ?
S2 C22 1.770(4) . ?
S2 K5 3.6490(14) . ?
O1 K5 3.083(3) . ?
O6 C36 1.293(5) . ?
O3 C15 1.288(5) . ?
O2 K5 2.825(3) . ?
O5 K5 2.762(3) . ?
N6 N5 1.422(5) . ?
N6 C36 1.327(5) . ?
N1 C8 1.401(5) . ?
N4 C29 1.409(5) . ?
N2 N3 1.418(5) . ?
N2 C14 1.298(5) . ?
N3 C15 1.314(5) . ?
N5 C35 1.292(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.398(7) . ?
C19 C18 1.389(6) . ?
C40 H40 0.9500 . ?
C40 C39 1.375(7) . ?
C40 C41 1.385(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.374(6) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26 C25 1.500(6) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C5 C4 1.503(6) . ?
C32 H32 0.9500 . ?
C32 C31 1.379(7) . ?
C32 C33 1.376(6) . ?
C38 H38 0.9500 . ?
C38 C39 1.380(7) . ?
C38 C37 1.391(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.368(6) . ?
C11 C10 1.387(6) . ?
C18 H18 0.9500 . ?
C18 C17 1.385(6) . ?
C39 H39 0.9500 . ?
C42 H42 0.9500 . ?
C42 C41 1.380(6) . ?
C42 C37 1.394(6) . ?
C41 H41 0.9500 . ?
C34 C35 1.453(6) . ?
C34 C29 1.408(6) . ?
C34 C33 1.406(6) . ?
C8 C13 1.417(6) . ?
C8 C9 1.414(6) . ?
C13 C12 1.416(6) . ?
C13 C14 1.435(6) . ?
C22 C23 1.388(6) . ?
C22 C28 1.391(6) . ?
C1 C2 1.387(6) . ?
C1 C7 1.391(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.390(6) . ?
C15 C16 1.486(6) . ?
C35 H35 0.9500 . ?
C29 C30 1.408(6) . ?
C36 C37 1.493(6) . ?
C12 H12 0.9500 . ?
C14 H14 0.9500 . ?
C24 H24 0.9500 . ?
C24 C25 1.396(7) . ?
C24 C23 1.389(6) . ?
C16 C21 1.400(6) . ?
C16 C17 1.395(6) . ?
C21 H21 0.9500 . ?
C25 C27 1.381(7) . ?
C30 H30 0.9500 . ?
C30 C31 1.385(6) . ?
C31 H31 0.9500 . ?
C7 H7 0.9500 . ?
C7 C6 1.386(6) . ?
C23 H23 0.9500 . ?
C4 C6 1.389(7) . ?
C4 C3 1.389(6) . ?
C28 H28 0.9500 . ?
C28 C27 1.382(6) . ?
C33 H33 0.9500 . ?
C27 H27 0.9500 . ?
C17 H17 0.9500 . ?
C9 H9 0.9500 . ?
C9 C10 1.387(6) . ?
C10 H10 0.9500 . ?
C6 H6 0.9500 . ?
C3 H3 0.9500 . ?
O1S H1S 0.869(10) . ?
O1S C1S 1.427(5) . ?
O1S K5 2.682(3) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C1S C2S 1.508(7) . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
O3S H3S 0.848(9) . ?
O3S C5S 1.411(5) . ?
O3S K5 2.677(3) . ?
C6S H6SA 0.9800 . ?
C6S H6SB 0.9800 . ?
C6S H6SC 0.9800 . ?
C6S C5S 1.496(7) . ?
C5S H5SA 0.9900 . ?
C5S H5SB 0.9900 . ?
O2S H2S 0.855(9) . ?
O2S C3S 1.434(5) . ?
O2S K5 2.664(4) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C3S C4S 1.503(6) . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 0.9800 . ?
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 O1 K5 -119.74(14) . . . . ?
Yb1 S1 O2 K5 52.62(19) . . . . ?
Yb1 S1 N1 C8 177.5(4) . . . . ?
Yb1 S1 C1 C2 11.8(4) . . . . ?
Yb1 S1 C1 C7 -166.0(3) . . . . ?
Yb1 S1 K5 S2 -23.21(3) . . . . ?
Yb1 S1 K5 O1 41.73(13) . . . . ?
Yb1 S1 K5 O2 -142.49(17) . . . . ?
Yb1 S1 K5 O5 -33.07(7) . . . . ?
Yb1 S1 K5 O1S -110.79(8) . . . . ?
Yb1 S1 K5 O3S 163.49(10) . . . . ?
Yb1 S1 K5 O2S 69.37(10) . . . . ?
Yb1 S2 O5 K5 -7.3(3) . . . . ?
Yb1 S2 N4 C29 -179.7(4) . . . . ?
Yb1 S2 C22 C23 33.7(4) . . . . ?
Yb1 S2 C22 C28 -148.2(3) . . . . ?
Yb1 S2 K5 S1 23.37(3) . . . . ?
Yb1 S2 K5 O1 -1.29(6) . . . . ?
Yb1 S2 K5 O2 43.71(7) . . . . ?
Yb1 S2 K5 O5 174.52(19) . . . . ?
Yb1 S2 K5 O1S 135.86(8) . . . . ?
Yb1 S2 K5 O3S -177.6(3) . . . . ?
Yb1 S2 K5 O2S -58.82(8) . . . . ?
Yb1 O1 K5 S1 -105.15(18) . . . . ?
Yb1 O1 K5 S2 1.86(9) . . . . ?
Yb1 O1 K5 O2 -107.40(15) . . . . ?
Yb1 O1 K5 O5 0.38(13) . . . . ?
Yb1 O1 K5 O1S -68.83(17) . . . . ?
Yb1 O1 K5 O3S -179.50(12) . . . . ?
Yb1 O1 K5 O2S 106.67(16) . . . . ?
Yb1 O6 C36 N6 7.4(5) . . . . ?
Yb1 O6 C36 C37 -171.2(3) . . . . ?
Yb1 O3 C15 N3 -5.9(6) . . . . ?
Yb1 O3 C15 C16 174.6(3) . . . . ?
Yb1 N1 C8 C13 -7.6(6) . . . . ?
Yb1 N1 C8 C9 172.6(3) . . . . ?
Yb1 N4 C29 C34 8.6(6) . . . . ?
Yb1 N4 C29 C30 -169.2(3) . . . . ?
Yb1 N2 N3 C15 7.1(4) . . . . ?
Yb1 N2 C14 C13 -8.4(7) . . . . ?
Yb1 N5 C35 C34 -0.6(7) . . . . ?
Yb1 C15 C16 C21 -176.0(5) . . . . ?
Yb1 C15 C16 C17 2.1(10) . . . . ?
Yb1 C36 C37 C38 -17.1(9) . . . . ?
Yb1 C36 C37 C42 162.3(5) . . . . ?
S1 Yb1 S2 O4 68.20(16) . . . . ?
S1 Yb1 S2 O5 -20.97(18) . . . . ?
S1 Yb1 S2 N4 -113.31(16) . . . . ?
S1 Yb1 S2 C22 154.29(17) . . . . ?
S1 Yb1 S2 K5 -25.92(3) . . . . ?
S1 Yb1 O1 K5 99.85(19) . . . . ?
S1 Yb1 O6 C36 100.8(3) . . . . ?
S1 Yb1 O3 C15 31.1(7) . . . . ?
S1 Yb1 O4 S2 -110.19(14) . . . . ?
S1 Yb1 N1 C8 -176.7(5) . . . . ?
S1 Yb1 N4 S2 70.51(15) . . . . ?
S1 Yb1 N4 C29 -109.9(4) . . . . ?
S1 Yb1 N2 N3 177.1(2) . . . . ?
S1 Yb1 N2 C14 2.3(4) . . . . ?
S1 Yb1 N5 N6 -75.8(3) . . . . ?
S1 Yb1 N5 C35 104.4(4) . . . . ?
S1 Yb1 C15 O3 -169.5(2) . . . . ?
S1 Yb1 C15 N3 5.6(4) . . . . ?
S1 Yb1 C15 C16 178.5(6) . . . . ?
S1 Yb1 C36 O6 -78.7(3) . . . . ?
S1 Yb1 C36 N6 107.3(2) . . . . ?
S1 Yb1 C36 C37 -59.2(7) . . . . ?
S1 O1 K5 S2 107.01(13) . . . . ?
S1 O1 K5 O2 -2.24(11) . . . . ?
S1 O1 K5 O5 105.53(14) . . . . ?
S1 O1 K5 O1S 36.3(2) . . . . ?
S1 O1 K5 O3S -74.35(18) . . . . ?
S1 O1 K5 O2S -148.18(18) . . . . ?
S1 O2 K5 S2 -57.81(15) . . . . ?
S1 O2 K5 O1 2.38(12) . . . . ?
S1 O2 K5 O5 -73.68(17) . . . . ?
S1 O2 K5 O1S -150.95(16) . . . . ?
S1 O2 K5 O3S 133.34(16) . . . . ?
S1 O2 K5 O2S 32.43(19) . . . . ?
S1 N1 C8 C13 176.3(3) . . . . ?
S1 N1 C8 C9 -3.6(6) . . . . ?
S1 C1 C2 C3 -177.2(3) . . . . ?
S1 C1 C7 C6 176.8(3) . . . . ?
S2 Yb1 S1 O1 77.45(16) . . . . ?
S2 Yb1 S1 O2 -11.26(17) . . . . ?
S2 Yb1 S1 N1 -107.71(17) . . . . ?
S2 Yb1 S1 C1 163.09(17) . . . . ?
S2 Yb1 S1 K5 27.26(3) . . . . ?
S2 Yb1 O1 S1 -101.91(15) . . . . ?
S2 Yb1 O1 K5 -2.05(10) . . . . ?
S2 Yb1 O6 C36 20.6(6) . . . . ?
S2 Yb1 O3 C15 117.8(3) . . . . ?
S2 Yb1 N1 S1 75.47(15) . . . . ?
S2 Yb1 N1 C8 -101.3(4) . . . . ?
S2 Yb1 N4 C29 179.6(5) . . . . ?
S2 Yb1 N2 N3 -86.6(3) . . . . ?
S2 Yb1 N2 C14 98.7(4) . . . . ?
S2 Yb1 N5 N6 -170.8(2) . . . . ?
S2 Yb1 N5 C35 9.3(4) . . . . ?
S2 Yb1 C15 O3 -63.0(3) . . . . ?
S2 Yb1 C15 N3 112.1(2) . . . . ?
S2 Yb1 C15 C16 -75.0(7) . . . . ?
S2 Yb1 C36 O6 -172.9(2) . . . . ?
S2 Yb1 C36 N6 13.1(3) . . . . ?
S2 Yb1 C36 C37 -153.4(6) . . . . ?
S2 O5 K5 S1 27.98(18) . . . . ?
S2 O5 K5 O1 3.85(18) . . . . ?
S2 O5 K5 O2 50.5(2) . . . . ?
S2 O5 K5 O1S 140.2(2) . . . . ?
S2 O5 K5 O3S -176.30(17) . . . . ?
S2 O5 K5 O2S -55.4(2) . . . . ?
S2 N4 C29 C34 -171.8(3) . . . . ?
S2 N4 C29 C30 10.3(6) . . . . ?
S2 C22 C23 C24 176.8(3) . . . . ?
S2 C22 C28 C27 -178.2(3) . . . . ?
O1 Yb1 S1 O2 -88.7(2) . . . . ?
O1 Yb1 S1 N1 174.8(2) . . . . ?
O1 Yb1 S1 C1 85.6(2) . . . . ?
O1 Yb1 S1 K5 -50.18(16) . . . . ?
O1 Yb1 S2 O4 95.65(17) . . . . ?
O1 Yb1 S2 O5 6.48(19) . . . . ?
O1 Yb1 S2 N4 -85.86(17) . . . . ?
O1 Yb1 S2 C22 -178.26(18) . . . . ?
O1 Yb1 S2 K5 1.53(7) . . . . ?
O1 Yb1 O6 C36 72.7(3) . . . . ?
O1 Yb1 O3 C15 -173.4(3) . . . . ?
O1 Yb1 O4 S2 -82.97(15) . . . . ?
O1 Yb1 N1 S1 -2.84(13) . . . . ?
O1 Yb1 N1 C8 -179.6(4) . . . . ?
O1 Yb1 N4 S2 91.34(16) . . . . ?
O1 Yb1 N4 C29 -89.0(4) . . . . ?
O1 Yb1 N2 N3 172.9(2) . . . . ?
O1 Yb1 N2 C14 -1.9(5) . . . . ?
O1 Yb1 N5 N6 -88.1(3) . . . . ?
O1 Yb1 N5 C35 92.1(4) . . . . ?
O1 Yb1 C15 O3 142.5(17) . . . . ?
O1 Yb1 C15 N3 -42(2) . . . . ?
O1 Yb1 C15 C16 130.5(17) . . . . ?
O1 Yb1 C36 O6 -105.5(3) . . . . ?
O1 Yb1 C36 N6 80.5(2) . . . . ?
O1 Yb1 C36 C37 -86.0(7) . . . . ?
O1 S1 O2 K5 -4.1(2) . . . . ?
O1 S1 N1 Yb1 4.02(18) . . . . ?
O1 S1 N1 C8 -178.5(3) . . . . ?
O1 S1 C1 C2 65.1(4) . . . . ?
O1 S1 C1 C7 -112.7(4) . . . . ?
O1 S1 K5 S2 -64.94(13) . . . . ?
O1 S1 K5 O2 175.8(2) . . . . ?
O1 S1 K5 O5 -74.80(15) . . . . ?
O1 S1 K5 O1S -152.52(15) . . . . ?
O1 S1 K5 O3S 121.76(16) . . . . ?
O1 S1 K5 O2S 27.64(16) . . . . ?
O6 Yb1 S1 O1 -92.17(17) . . . . ?
O6 Yb1 S1 O2 179.12(19) . . . . ?
O6 Yb1 S1 N1 82.68(18) . . . . ?
O6 Yb1 S1 C1 -6.53(18) . . . . ?
O6 Yb1 S1 K5 -142.35(8) . . . . ?
O6 Yb1 S2 O4 147.9(4) . . . . ?
O6 Yb1 S2 O5 58.7(5) . . . . ?
O6 Yb1 S2 N4 -33.6(5) . . . . ?
O6 Yb1 S2 C22 -126.0(4) . . . . ?
O6 Yb1 S2 K5 53.8(4) . . . . ?
O6 Yb1 O1 S1 86.41(16) . . . . ?
O6 Yb1 O1 K5 -173.74(12) . . . . ?
O6 Yb1 O3 C15 -72.1(3) . . . . ?
O6 Yb1 O4 S2 -163.5(2) . . . . ?
O6 Yb1 N1 S1 -94.51(16) . . . . ?
O6 Yb1 N1 C8 88.8(4) . . . . ?
O6 Yb1 N4 S2 170.91(13) . . . . ?
O6 Yb1 N4 C29 -9.5(5) . . . . ?
O6 Yb1 N2 N3 92.7(3) . . . . ?
O6 Yb1 N2 C14 -82.1(4) . . . . ?
O6 Yb1 N5 N6 4.4(2) . . . . ?
O6 Yb1 N5 C35 -175.5(4) . . . . ?
O6 Yb1 C15 O3 108.8(3) . . . . ?
O6 Yb1 C15 N3 -76.0(3) . . . . ?
O6 Yb1 C15 C16 96.8(7) . . . . ?
O6 Yb1 C36 N6 -174.0(4) . . . . ?
O6 Yb1 C36 C37 19.5(6) . . . . ?
O6 C36 C37 C38 -3.4(6) . . . . ?
O6 C36 C37 C42 176.0(4) . . . . ?
O3 Yb1 S1 O1 163.8(5) . . . . ?
O3 Yb1 S1 O2 75.1(5) . . . . ?
O3 Yb1 S1 N1 -21.3(5) . . . . ?
O3 Yb1 S1 C1 -110.5(5) . . . . ?
O3 Yb1 S1 K5 113.7(4) . . . . ?
O3 Yb1 S2 O4 -101.53(17) . . . . ?
O3 Yb1 S2 O5 169.30(19) . . . . ?
O3 Yb1 S2 N4 76.97(18) . . . . ?
O3 Yb1 S2 C22 -15.44(18) . . . . ?
O3 Yb1 S2 K5 164.35(8) . . . . ?
O3 Yb1 O1 S1 -171.0(3) . . . . ?
O3 Yb1 O1 K5 -71.1(4) . . . . ?
O3 Yb1 O6 C36 -89.3(3) . . . . ?
O3 Yb1 O4 S2 78.73(16) . . . . ?
O3 Yb1 N1 S1 174.23(14) . . . . ?
O3 Yb1 N1 C8 -2.5(5) . . . . ?
O3 Yb1 N4 S2 -100.08(16) . . . . ?
O3 Yb1 N4 C29 79.5(4) . . . . ?
O3 Yb1 N2 N3 -7.2(2) . . . . ?
O3 Yb1 N2 C14 178.0(4) . . . . ?
O3 Yb1 N5 N6 102.4(3) . . . . ?
O3 Yb1 N5 C35 -77.5(4) . . . . ?
O3 Yb1 C15 N3 175.1(5) . . . . ?
O3 Yb1 C15 C16 -12.0(6) . . . . ?
O3 Yb1 C36 O6 92.8(3) . . . . ?
O3 Yb1 C36 N6 -81.2(2) . . . . ?
O3 Yb1 C36 C37 112.3(7) . . . . ?
O3 C15 C16 C21 175.6(4) . . . . ?
O3 C15 C16 C17 -6.3(6) . . . . ?
O2 S1 O1 Yb1 123.34(16) . . . . ?
O2 S1 O1 K5 3.61(18) . . . . ?
O2 S1 N1 Yb1 -120.47(17) . . . . ?
O2 S1 N1 C8 57.0(4) . . . . ?
O2 S1 C1 C2 -172.7(3) . . . . ?
O2 S1 C1 C7 9.5(4) . . . . ?
O2 S1 K5 S2 119.28(16) . . . . ?
O2 S1 K5 O1 -175.8(2) . . . . ?
O2 S1 K5 O5 109.42(17) . . . . ?
O2 S1 K5 O1S 31.70(18) . . . . ?
O2 S1 K5 O3S -54.02(19) . . . . ?
O2 S1 K5 O2S -148.14(19) . . . . ?
O4 Yb1 S1 O1 103.79(17) . . . . ?
O4 Yb1 S1 O2 15.08(18) . . . . ?
O4 Yb1 S1 N1 -81.36(18) . . . . ?
O4 Yb1 S1 C1 -170.57(18) . . . . ?
O4 Yb1 S1 K5 53.61(7) . . . . ?
O4 Yb1 S2 O5 -89.2(2) . . . . ?
O4 Yb1 S2 N4 178.5(2) . . . . ?
O4 Yb1 S2 C22 86.1(2) . . . . ?
O4 Yb1 S2 K5 -94.12(16) . . . . ?
O4 Yb1 O1 S1 -73.85(16) . . . . ?
O4 Yb1 O1 K5 26.01(12) . . . . ?
O4 Yb1 O6 C36 153.4(3) . . . . ?
O4 Yb1 O3 C15 90.2(3) . . . . ?
O4 Yb1 N1 S1 93.06(16) . . . . ?
O4 Yb1 N1 C8 -83.7(4) . . . . ?
O4 Yb1 N4 S2 -0.83(13) . . . . ?
O4 Yb1 N4 C29 178.8(4) . . . . ?
O4 Yb1 N2 N3 -102.9(3) . . . . ?
O4 Yb1 N2 C14 82.3(4) . . . . ?
O4 Yb1 N5 N6 -166.4(2) . . . . ?
O4 Yb1 N5 C35 13.8(4) . . . . ?
O4 Yb1 C15 O3 -91.0(3) . . . . ?
O4 Yb1 C15 N3 84.1(3) . . . . ?
O4 Yb1 C15 C16 -103.0(7) . . . . ?
O4 Yb1 C36 O6 -109.5(6) . . . . ?
O4 Yb1 C36 N6 76.5(7) . . . . ?
O4 Yb1 C36 C37 -90.1(9) . . . . ?
O4 S2 O5 K5 -64.4(2) . . . . ?
O4 S2 N4 Yb1 1.17(18) . . . . ?
O4 S2 N4 C29 -178.5(3) . . . . ?
O4 S2 C22 C23 86.6(4) . . . . ?
O4 S2 C22 C28 -95.3(4) . . . . ?
O4 S2 K5 S1 -26.13(12) . . . . ?
O4 S2 K5 O1 -50.79(14) . . . . ?
O4 S2 K5 O2 -5.79(14) . . . . ?
O4 S2 K5 O5 125.0(2) . . . . ?
O4 S2 K5 O1S 86.36(14) . . . . ?
O4 S2 K5 O3S 132.9(3) . . . . ?
O4 S2 K5 O2S -108.32(14) . . . . ?
O5 S2 O4 Yb1 124.39(17) . . . . ?
O5 S2 N4 Yb1 -123.77(17) . . . . ?
O5 S2 N4 C29 56.5(4) . . . . ?
O5 S2 C22 C23 -150.0(3) . . . . ?
O5 S2 C22 C28 28.1(4) . . . . ?
O5 S2 K5 S1 -151.15(19) . . . . ?
O5 S2 K5 O1 -175.8(2) . . . . ?
O5 S2 K5 O2 -130.8(2) . . . . ?
O5 S2 K5 O1S -38.7(2) . . . . ?
O5 S2 K5 O3S 7.9(4) . . . . ?
O5 S2 K5 O2S 126.7(2) . . . . ?
N6 N5 C35 C34 179.5(4) . . . . ?
N6 C36 C37 C38 177.9(4) . . . . ?
N6 C36 C37 C42 -2.7(6) . . . . ?
N1 Yb1 S1 O1 -174.8(2) . . . . ?
N1 Yb1 S1 O2 96.4(2) . . . . ?
N1 Yb1 S1 C1 -89.2(2) . . . . ?
N1 Yb1 S1 K5 134.97(17) . . . . ?
N1 Yb1 S2 O4 38.77(17) . . . . ?
N1 Yb1 S2 O5 -50.4(2) . . . . ?
N1 Yb1 S2 N4 -142.74(18) . . . . ?
N1 Yb1 S2 C22 124.86(18) . . . . ?
N1 Yb1 S2 K5 -55.35(8) . . . . ?
N1 Yb1 O1 S1 3.06(14) . . . . ?
N1 Yb1 O1 K5 102.92(15) . . . . ?
N1 Yb1 O6 C36 131.2(3) . . . . ?
N1 Yb1 O3 C15 14.5(4) . . . . ?
N1 Yb1 O4 S2 -141.01(17) . . . . ?
N1 Yb1 N4 S2 45.7(2) . . . . ?
N1 Yb1 N4 C29 -134.7(4) . . . . ?
N1 Yb1 N2 N3 178.0(3) . . . . ?
N1 Yb1 N2 C14 3.2(4) . . . . ?
N1 Yb1 N5 N6 -55.9(3) . . . . ?
N1 Yb1 N5 C35 124.2(4) . . . . ?
N1 Yb1 C15 O3 -169.3(3) . . . . ?
N1 Yb1 C15 N3 5.8(3) . . . . ?
N1 Yb1 C15 C16 178.6(7) . . . . ?
N1 Yb1 C36 O6 -48.9(3) . . . . ?
N1 Yb1 C36 N6 137.1(2) . . . . ?
N1 Yb1 C36 C37 -29.4(7) . . . . ?
N1 S1 O1 Yb1 -4.10(19) . . . . ?
N1 S1 O1 K5 -123.83(15) . . . . ?
N1 S1 O2 K5 113.99(17) . . . . ?
N1 S1 C1 C2 -44.0(4) . . . . ?
N1 S1 C1 C7 138.2(3) . . . . ?
N1 S1 K5 S2 19.10(17) . . . . ?
N1 S1 K5 O1 84.0(2) . . . . ?
N1 S1 K5 O2 -100.2(2) . . . . ?
N1 S1 K5 O5 9.24(18) . . . . ?
N1 S1 K5 O1S -68.48(19) . . . . ?
N1 S1 K5 O3S -154.20(19) . . . . ?
N1 S1 K5 O2S 111.68(19) . . . . ?
N1 C8 C13 C12 -179.0(4) . . . . ?
N1 C8 C13 C14 1.8(6) . . . . ?
N1 C8 C9 C10 178.5(4) . . . . ?
N4 Yb1 S1 O1 48.68(18) . . . . ?
N4 Yb1 S1 O2 -40.03(19) . . . . ?
N4 Yb1 S1 N1 -136.48(18) . . . . ?
N4 Yb1 S1 C1 134.32(18) . . . . ?
N4 Yb1 S1 K5 -1.50(9) . . . . ?
N4 Yb1 S2 O4 -178.5(2) . . . . ?
N4 Yb1 S2 O5 92.3(2) . . . . ?
N4 Yb1 S2 C22 -92.4(2) . . . . ?
N4 Yb1 S2 K5 87.39(16) . . . . ?
N4 Yb1 O1 S1 -132.68(17) . . . . ?
N4 Yb1 O1 K5 -32.83(12) . . . . ?
N4 Yb1 O6 C36 -5.6(4) . . . . ?
N4 Yb1 O3 C15 148.0(3) . . . . ?
N4 Yb1 O4 S2 0.90(14) . . . . ?
N4 Yb1 N1 S1 53.7(2) . . . . ?
N4 Yb1 N1 C8 -123.1(4) . . . . ?
N4 Yb1 N2 N3 -62.1(3) . . . . ?
N4 Yb1 N2 C14 123.1(4) . . . . ?
N4 Yb1 N5 N6 -175.4(3) . . . . ?
N4 Yb1 N5 C35 4.7(4) . . . . ?
N4 Yb1 C15 O3 -32.0(3) . . . . ?
N4 Yb1 C15 N3 143.1(3) . . . . ?
N4 Yb1 C15 C16 -44.1(7) . . . . ?
N4 Yb1 C36 O6 175.9(3) . . . . ?
N4 Yb1 C36 N6 1.9(3) . . . . ?
N4 Yb1 C36 C37 -164.6(7) . . . . ?
N4 S2 O4 Yb1 -1.20(18) . . . . ?
N4 S2 O5 K5 53.0(2) . . . . ?
N4 S2 C22 C23 -23.3(4) . . . . ?
N4 S2 C22 C28 154.8(3) . . . . ?
N4 S2 K5 S1 74.84(13) . . . . ?
N4 S2 K5 O1 50.18(14) . . . . ?
N4 S2 K5 O2 95.18(14) . . . . ?
N4 S2 K5 O5 -134.0(2) . . . . ?
N4 S2 K5 O1S -172.67(15) . . . . ?
N4 S2 K5 O3S -126.1(3) . . . . ?
N4 S2 K5 O2S -7.36(15) . . . . ?
N4 C29 C30 C31 176.8(4) . . . . ?
N2 Yb1 S1 O1 -173.23(18) . . . . ?
N2 Yb1 S1 O2 98.06(19) . . . . ?
N2 Yb1 S1 N1 1.61(19) . . . . ?
N2 Yb1 S1 C1 -87.59(19) . . . . ?
N2 Yb1 S1 K5 136.59(9) . . . . ?
N2 Yb1 S2 O4 -36.33(18) . . . . ?
N2 Yb1 S2 O5 -125.5(2) . . . . ?
N2 Yb1 S2 N4 142.16(18) . . . . ?
N2 Yb1 S2 C22 49.76(19) . . . . ?
N2 Yb1 S2 K5 -130.45(9) . . . . ?
N2 Yb1 O1 S1 8.8(2) . . . . ?
N2 Yb1 O1 K5 108.61(15) . . . . ?
N2 Yb1 O6 C36 -155.4(3) . . . . ?
N2 Yb1 O3 C15 6.8(3) . . . . ?
N2 Yb1 O4 S2 145.65(16) . . . . ?
N2 Yb1 N1 S1 -178.35(19) . . . . ?
N2 Yb1 N1 C8 4.9(4) . . . . ?
N2 Yb1 N4 S2 -50.3(2) . . . . ?
N2 Yb1 N4 C29 129.3(4) . . . . ?
N2 Yb1 N5 N6 52.4(3) . . . . ?
N2 Yb1 N5 C35 -127.5(4) . . . . ?
N2 Yb1 C15 O3 -171.3(4) . . . . ?
N2 Yb1 C15 N3 3.8(2) . . . . ?
N2 Yb1 C15 C16 176.7(8) . . . . ?
N2 Yb1 C36 O6 24.9(3) . . . . ?
N2 Yb1 C36 N6 -149.1(2) . . . . ?
N2 Yb1 C36 C37 44.4(7) . . . . ?
N2 N3 C15 Yb1 -5.0(3) . . . . ?
N2 N3 C15 O3 -1.4(6) . . . . ?
N2 N3 C15 C16 178.1(3) . . . . ?
N3 N2 C14 C13 176.7(4) . . . . ?
N3 C15 C16 C21 -3.9(6) . . . . ?
N3 C15 C16 C17 174.2(4) . . . . ?
N5 Yb1 S1 O1 -26.32(18) . . . . ?
N5 Yb1 S1 O2 -115.03(19) . . . . ?
N5 Yb1 S1 N1 148.52(18) . . . . ?
N5 Yb1 S1 C1 59.32(18) . . . . ?
N5 Yb1 S1 K5 -76.50(9) . . . . ?
N5 Yb1 S2 O4 172.85(17) . . . . ?
N5 Yb1 S2 O5 83.7(2) . . . . ?
N5 Yb1 S2 N4 -8.66(18) . . . . ?
N5 Yb1 S2 C22 -101.07(18) . . . . ?
N5 Yb1 S2 K5 78.73(8) . . . . ?
N5 Yb1 O1 S1 153.95(18) . . . . ?
N5 Yb1 O1 K5 -106.20(13) . . . . ?
N5 Yb1 O6 C36 -5.8(3) . . . . ?
N5 Yb1 O3 C15 -139.0(3) . . . . ?
N5 Yb1 O4 S2 -9.2(2) . . . . ?
N5 Yb1 N1 S1 -40.6(2) . . . . ?
N5 Yb1 N1 C8 142.7(4) . . . . ?
N5 Yb1 N4 S2 171.15(18) . . . . ?
N5 Yb1 N4 C29 -9.2(4) . . . . ?
N5 Yb1 N2 N3 48.8(3) . . . . ?
N5 Yb1 N2 C14 -126.0(4) . . . . ?
N5 Yb1 C15 O3 42.0(3) . . . . ?
N5 Yb1 C15 N3 -142.9(3) . . . . ?
N5 Yb1 C15 C16 30.0(7) . . . . ?
N5 Yb1 C36 O6 172.6(3) . . . . ?
N5 Yb1 C36 N6 -1.4(2) . . . . ?
N5 Yb1 C36 C37 -168.0(8) . . . . ?
N5 N6 C36 Yb1 1.9(3) . . . . ?
N5 N6 C36 O6 -2.7(6) . . . . ?
N5 N6 C36 C37 175.9(3) . . . . ?
C19 C20 C21 C16 0.8(7) . . . . ?
C19 C18 C17 C16 1.0(7) . . . . ?
C20 C19 C18 C17 -2.3(7) . . . . ?
C26 C25 C27 C28 -179.4(4) . . . . ?
C5 C4 C6 C7 -178.3(4) . . . . ?
C5 C4 C3 C2 178.0(4) . . . . ?
C18 C19 C20 C21 1.5(7) . . . . ?
C39 C40 C41 C42 -0.1(8) . . . . ?
C39 C38 C37 C42 -0.2(7) . . . . ?
C39 C38 C37 C36 179.3(4) . . . . ?
C41 C40 C39 C38 0.9(8) . . . . ?
C41 C42 C37 C38 1.0(7) . . . . ?
C41 C42 C37 C36 -178.4(4) . . . . ?
C34 C29 C30 C31 -1.1(6) . . . . ?
C8 C13 C12 C11 0.1(7) . . . . ?
C8 C13 C14 N2 5.9(8) . . . . ?
C8 C9 C10 C11 1.0(7) . . . . ?
C13 C8 C9 C10 -1.4(6) . . . . ?
C22 S2 O4 Yb1 -117.97(18) . . . . ?
C22 S2 O5 K5 176.82(17) . . . . ?
C22 S2 N4 Yb1 115.32(17) . . . . ?
C22 S2 N4 C29 -64.4(4) . . . . ?
C22 S2 K5 S1 -157.0(3) . . . . ?
C22 S2 K5 O1 178.4(3) . . . . ?
C22 S2 K5 O2 -136.6(3) . . . . ?
C22 S2 K5 O5 -5.8(3) . . . . ?
C22 S2 K5 O1S -44.5(3) . . . . ?
C22 S2 K5 O3S 2.1(4) . . . . ?
C22 S2 K5 O2S 120.8(3) . . . . ?
C22 C28 C27 C25 1.5(7) . . . . ?
C1 S1 O1 Yb1 -118.88(17) . . . . ?
C1 S1 O1 K5 121.38(16) . . . . ?
C1 S1 O2 K5 -122.45(17) . . . . ?
C1 S1 N1 Yb1 117.43(18) . . . . ?
C1 S1 N1 C8 -65.1(4) . . . . ?
C1 S1 K5 S2 -157.47(19) . . . . ?
C1 S1 K5 O1 -92.5(2) . . . . ?
C1 S1 K5 O2 83.2(2) . . . . ?
C1 S1 K5 O5 -167.3(2) . . . . ?
C1 S1 K5 O1S 114.9(2) . . . . ?
C1 S1 K5 O3S 29.2(2) . . . . ?
C1 S1 K5 O2S -64.9(2) . . . . ?
C1 C2 C3 C4 0.9(7) . . . . ?
C1 C7 C6 C4 -0.2(7) . . . . ?
C2 C1 C7 C6 -0.9(6) . . . . ?
C15 Yb1 S1 O1 -174.6(2) . . . . ?
C15 Yb1 S1 O2 96.7(2) . . . . ?
C15 Yb1 S1 N1 0.2(2) . . . . ?
C15 Yb1 S1 C1 -89.0(2) . . . . ?
C15 Yb1 S1 K5 135.20(16) . . . . ?
C15 Yb1 S2 O4 -82.88(17) . . . . ?
C15 Yb1 S2 O5 -172.1(2) . . . . ?
C15 Yb1 S2 N4 95.61(18) . . . . ?
C15 Yb1 S2 C22 3.20(18) . . . . ?
C15 Yb1 S2 K5 -177.00(8) . . . . ?
C15 Yb1 O1 S1 52.7(19) . . . . ?
C15 Yb1 O1 K5 152.6(18) . . . . ?
C15 Yb1 O6 C36 -109.2(3) . . . . ?
C15 Yb1 O4 S2 99.77(16) . . . . ?
C15 Yb1 N1 S1 -179.87(14) . . . . ?
C15 Yb1 N1 C8 3.4(4) . . . . ?
C15 Yb1 N4 S2 -88.99(16) . . . . ?
C15 Yb1 N4 C29 90.6(4) . . . . ?
C15 Yb1 N2 N3 -3.9(2) . . . . ?
C15 Yb1 N2 C14 -178.6(5) . . . . ?
C15 Yb1 N5 N6 88.5(3) . . . . ?
C15 Yb1 N5 C35 -91.4(4) . . . . ?
C15 Yb1 C36 O6 71.7(3) . . . . ?
C15 Yb1 C36 N6 -102.3(2) . . . . ?
C15 Yb1 C36 C37 91.2(7) . . . . ?
C15 C16 C21 C20 176.0(4) . . . . ?
C15 C16 C17 C18 -176.9(4) . . . . ?
C35 C34 C29 N4 0.3(6) . . . . ?
C35 C34 C29 C30 178.2(4) . . . . ?
C35 C34 C33 C32 -177.2(4) . . . . ?
C29 C34 C35 N5 -3.9(7) . . . . ?
C29 C34 C33 C32 2.1(7) . . . . ?
C29 C30 C31 C32 2.1(7) . . . . ?
C36 Yb1 S1 O1 -71.36(18) . . . . ?
C36 Yb1 S1 O2 -160.07(19) . . . . ?
C36 Yb1 S1 N1 103.48(18) . . . . ?
C36 Yb1 S1 C1 14.28(18) . . . . ?
C36 Yb1 S1 K5 -121.54(8) . . . . ?
C36 Yb1 S2 O4 162.1(2) . . . . ?
C36 Yb1 S2 O5 72.9(2) . . . . ?
C36 Yb1 S2 N4 -19.4(2) . . . . ?
C36 Yb1 S2 C22 -111.8(2) . . . . ?
C36 Yb1 S2 K5 67.95(15) . . . . ?
C36 Yb1 O1 S1 106.82(17) . . . . ?
C36 Yb1 O1 K5 -153.33(13) . . . . ?
C36 Yb1 O3 C15 -93.4(3) . . . . ?
C36 Yb1 O4 S2 -78.9(7) . . . . ?
C36 Yb1 N1 S1 -78.60(16) . . . . ?
C36 Yb1 N1 C8 104.7(4) . . . . ?
C36 Yb1 N4 S2 168.60(13) . . . . ?
C36 Yb1 N4 C29 -11.8(4) . . . . ?
C36 Yb1 N2 N3 83.8(3) . . . . ?
C36 Yb1 N2 C14 -91.0(4) . . . . ?
C36 Yb1 N5 N6 1.5(2) . . . . ?
C36 Yb1 N5 C35 -178.4(4) . . . . ?
C36 Yb1 C15 O3 88.8(3) . . . . ?
C36 Yb1 C15 N3 -96.1(3) . . . . ?
C36 Yb1 C15 C16 76.7(7) . . . . ?
C36 N6 N5 Yb1 -2.7(4) . . . . ?
C36 N6 N5 C35 177.2(3) . . . . ?
C37 C38 C39 C40 -0.8(8) . . . . ?
C37 C42 C41 C40 -0.9(8) . . . . ?
C12 C11 C10 C9 -0.1(7) . . . . ?
C12 C13 C14 N2 -173.3(4) . . . . ?
C14 N2 N3 C15 -177.0(4) . . . . ?
C14 C13 C12 C11 179.4(4) . . . . ?
C24 C25 C27 C28 -1.5(7) . . . . ?
C21 C16 C17 C18 1.3(7) . . . . ?
C25 C24 C23 C22 1.2(6) . . . . ?
C31 C32 C33 C34 -1.2(8) . . . . ?
C7 C1 C2 C3 0.5(6) . . . . ?
C23 C22 C28 C27 -0.1(6) . . . . ?
C23 C24 C25 C26 178.0(4) . . . . ?
C23 C24 C25 C27 0.2(7) . . . . ?
C28 C22 C23 C24 -1.3(6) . . . . ?
C33 C32 C31 C30 -0.9(8) . . . . ?
C33 C34 C35 N5 175.3(4) . . . . ?
C33 C34 C29 N4 -178.9(4) . . . . ?
C33 C34 C29 C30 -0.9(6) . . . . ?
C17 C16 C21 C20 -2.2(7) . . . . ?
C9 C8 C13 C12 0.8(6) . . . . ?
C9 C8 C13 C14 -178.4(4) . . . . ?
C10 C11 C12 C13 -0.4(7) . . . . ?
C6 C4 C3 C2 -1.9(7) . . . . ?
C3 C4 C6 C7 1.5(7) . . . . ?
C1S O1S K5 S1 44.3(3) . . . . ?
C1S O1S K5 S2 -31.7(3) . . . . ?
C1S O1S K5 O1 28.6(4) . . . . ?
C1S O1S K5 O2 56.4(3) . . . . ?
C1S O1S K5 O5 -44.8(3) . . . . ?
C1S O1S K5 O3S 160.6(3) . . . . ?
C1S O1S K5 O2S -136.3(5) . . . . ?
C5S O3S K5 S1 -46.2(4) . . . . ?
C5S O3S K5 S2 157.3(3) . . . . ?
C5S O3S K5 O1 -18.3(5) . . . . ?
C5S O3S K5 O2 -65.6(4) . . . . ?
C5S O3S K5 O5 161.9(4) . . . . ?
C5S O3S K5 O1S -154.2(4) . . . . ?
C5S O3S K5 O2S 39.4(4) . . . . ?
C3S O2S K5 S1 178.5(4) . . . . ?
C3S O2S K5 S2 -105.9(4) . . . . ?
C3S O2S K5 O1 -168.5(5) . . . . ?
C3S O2S K5 O2 166.0(4) . . . . ?
C3S O2S K5 O5 -89.0(4) . . . . ?
C3S O2S K5 O1S -1.0(8) . . . . ?
C3S O2S K5 O3S 59.6(4) . . . . ?
K5 S1 O1 Yb1 119.74(14) . . . . ?
K5 S1 N1 Yb1 -59.61(18) . . . . ?
K5 S1 N1 C8 117.9(3) . . . . ?
K5 S1 C1 C2 133.0(3) . . . . ?
K5 S1 C1 C7 -44.7(4) . . . . ?
K5 S2 O4 Yb1 86.76(10) . . . . ?
K5 S2 N4 Yb1 -91.05(10) . . . . ?
K5 S2 N4 C29 89.2(3) . . . . ?
K5 S2 C22 C23 -145.9(3) . . . . ?
K5 S2 C22 C28 32.2(5) . . . . ?
K5 O1S C1S C2S -56.2(5) . . . . ?
K5 O3S C5S C6S 3.2(7) . . . . ?
K5 O2S C3S C4S 24.8(6) . . . . ?
