# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_adk203
_database_code_depnum_ccdc_archive 'CCDC 1556520'
_audit_update_record             
;
2017-06-16 deposited with the CCDC.
2018-02-19 downloaded from the CCDC.
;
_chemical_name_mineral           adk203

# 5. CHEMICAL DATA

_chemical_name_systematic        
'erbium 2-(tosylamino)benzylidene-N-benzoylhydrazonate'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H35 Er N6 O6 S2'
# Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C42 H35 Er N6 O6 S2'
_chemical_formula_iupac          ?
_chemical_formula_weight         951.16
_chemical_compound_source        'see text'

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 ' 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'
Er Er -9.4367 3.9380 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'



#===============================================================================

# 6. CRYSTAL DATA (replace F000 and xyz with PLATON data, fill exp. details)

_cell_length_a                   18.8998(3)
_cell_length_b                   9.85077(15)
_cell_length_c                   25.1072(4)
_cell_angle_alpha                90
_cell_angle_beta                 122.4174(9)
_cell_angle_gamma                90
_cell_volume                     3945.95(11)
_diffrn_radiation_wavelength     1.540596
_cell_formula_units_Z            4

_exptl_crystal_density_diffrn    1.601
_exptl_absorpt_coefficient_mu    5.368
_exptl_crystal_F_000             1908

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z


_cell_measurement_temperature    298

_pd_spec_mounting                
; 
deposited belween Mylar sheets
;
_pd_spec_mount_mode              transmission # options are reflection
# or transmission

_pd_spec_shape                   flat_sheet # options are cylinder
# flat_sheet OR irregular

_pd_char_particle_morphology     round
_pd_char_colour                  white # use ICDD colour descriptions




_pd_prep_cool_rate               ?
_pd_prep_pressure                ?
_pd_prep_temperature             ?


_exptl_absorpt_correction_type   analytical

_exptl_absorpt_process_details   
;
International Tables Vol C Tables 2.3.1.20
 A(Th) = (t/cos(Th)) exp(-s/cos(Th))
refined coefficients are
 s =  17.5
 t =  0.7
;
#===============================================================================

# 7. EXPERIMENTAL DATA (leave as is)


_exptl_special_details           ?

_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a~1~
_diffrn_radiation_source         ?
_diffrn_radiation_monochromator  
;
Ge 111
;
_diffrn_ambient_temperature      298
_diffrn_source                   
;
sealed X-ray tube
;
_diffrn_source_target            Cu
_diffrn_measurement_device_type  
;
Bruker D8 Advance Vario
;
_diffrn_detector                 
;
1D linear
;
_diffrn_detector_type            
;
Bruker LynxEye compound silicon strip 1D linear detector 
;
_pd_meas_scan_method             cont

_computing_data_collection       
;
Bruker XRD Commander 2.6 (Bruker, 2007)
;
_computing_cell_refinement       
;
TOPAS 4.2 (Coelho, 2003; Bruker, 2009)
;
_computing_data_reduction        
;
TOPAS 4.2 (Coelho, 2003; Bruker, 2009)
;
_computing_structure_solution    
;
FOX 1.9.7.0 (Favre-Nicolin, Cerny, 2002)
;
_computing_structure_refinement  
;
TOPAS 4.2 (Coelho, 2003; Bruker, 2009)
;
_computing_molecular_graphics    
;
OLEX2 1.2 (Dolomanov et al., 2009, 2)
;
_computing_publication_material  
;
PLATON (Spek, 2003)
;

#Beware: these are values as defined by start_X and finish_X.
# Real measurerement range may differ
_pd_meas_number_of_points        8621
_pd_meas_2theta_range_min        3.79576010
_pd_meas_2theta_range_max        89.99437024
_pd_meas_2theta_range_inc        0.01000000
#===============================================================================

# 8. REFINEMENT DATA (fill in the blanks, here PLATON will not help)

_pd_proc_ls_special_details      ?
_pd_proc_ls_profile_function     pseudo-Voigt

_pd_proc_ls_background_function  
;
14th order Chebyshev polynomial 
;
_pd_proc_ls_pref_orient_corr     
;
March-Dollase correction, refined as 0.901(3) in the (1 1 0) direction
;

_pd_proc_ls_prof_R_factor        0.03494
_pd_proc_ls_prof_wR_factor       0.03436
_pd_proc_ls_prof_wR_expected     0.96913
_refine_ls_goodness_of_fit_all   0.035
_refine_ls_R_I_factor            0.023

_refine_ls_structure_factor_coef Inet
_refine_ls_matrix_type           fullcycle
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     1/Yi
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

_refine_ls_number_parameters     210
_refine_ls_number_restraints     142
_refine_ls_number_constraints    0

_pd_proc_2theta_range_min        3.795760
_pd_proc_2theta_range_max        89.994370
_pd_proc_2theta_range_inc        0.010000
_pd_proc_wavelength              1.540596

_pd_block_diffractogram_id       adk203profile

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er Uiso 0.28025(10) 0.04269(16) 0.44736(7) 1.000 0.023(4) . . . .
S1 S Uiso 0.2122(4) -0.1832(7) 0.4885(3) 1.000 0.029(4) . . . .
S2 S Uiso 0.2855(4) -0.0793(7) 0.3371(3) 1.000 0.029(4) . . . .
O1 O Uiso 0.1729(9) -0.1081(12) 0.4283(7) 1.000 0.018(4) . . . .
O2 O Uiso 0.2039(9) -0.3286(14) 0.4821(6) 1.000 0.018(4) . . . .
O3 O Uiso 0.3560(10) 0.2004(15) 0.4311(8) 1.000 0.039(4) . . . .
O4 O Uiso 0.3493(8) -0.0873(12) 0.4053(6) 1.000 0.018(4) . . . .
O5 O Uiso 0.3143(8) -0.0180(12) 0.3001(6) 1.000 0.018(4) . . . .
O6 O Uiso 0.2821(9) 0.1893(15) 0.5101(7) 1.000 0.018(4) . . . .
N8 N Uiso 0.3043(11) -0.1230(15) 0.5237(9) 1.000 0.013(5) . . . .
N16 N Uiso 0.4315(10) 0.0539(18) 0.5341(8) 1.000 0.013(5) . . . .
N17 N Uiso 0.4761(12) 0.1512(16) 0.5229(8) 1.000 0.013(5) . . . .
N32 N Uiso 0.2124(10) -0.0044(17) 0.3387(8) 1.000 0.013(5) . . . .
N40 N Uiso 0.1548(11) 0.1808(18) 0.3953(9) 1.000 0.013(5) . . . .
N41 N Uiso 0.1568(11) 0.2758(17) 0.4378(9) 1.000 0.013(5) . . . .
C1 C Uiso 0.1610(16) -0.133(3) 0.5269(12) 1.000 0.039(4) . . . .
C2 C Uiso 0.1815(14) -0.010(2) 0.5594(10) 1.000 0.039(4) . . . .
C3 C Uiso 0.1406(13) 0.029(2) 0.5892(9) 1.000 0.039(4) . . . .
C4 C Uiso 0.0785(15) -0.052(3) 0.5860(11) 1.000 0.039(4) . . . .
C5 C Uiso 0.0553(15) -0.169(2) 0.5501(11) 1.000 0.039(4) . . . .
C6 C Uiso 0.1031(15) -0.219(2) 0.5284(11) 1.000 0.039(4) . . . .
C7 C Uiso 0.0325(12) -0.0075(19) 0.6172(8) 1.000 0.039(4) . . . .
C9 C Uiso 0.3653(18) -0.163(2) 0.5854(13) 1.000 0.039(4) . . . .
C10 C Uiso 0.3494(14) -0.253(2) 0.6207(12) 1.000 0.039(4) . . . .
C11 C Uiso 0.4088(18) -0.278(2) 0.6838(13) 1.000 0.039(4) . . . .
C12 C Uiso 0.4868(17) -0.220(2) 0.7125(12) 1.000 0.039(4) . . . .
C13 C Uiso 0.5005(16) -0.120(2) 0.6812(13) 1.000 0.039(4) . . . .
C14 C Uiso 0.4408(18) -0.089(2) 0.6171(14) 1.000 0.039(4) . . . .
C15 C Uiso 0.4722(15) 0.001(2) 0.5892(11) 1.000 0.039(4) . . . .
C18 C Uiso 0.4324(16) 0.224(2) 0.4703(11) 1.000 0.018(4) . . . .
C19 C Uiso 0.4786(18) 0.322(3) 0.4545(13) 1.000 0.039(4) . . . .
C20 C Uiso 0.4420(16) 0.386(2) 0.3967(12) 1.000 0.039(4) . . . .
C21 C Uiso 0.4888(14) 0.474(2) 0.3841(11) 1.000 0.039(4) . . . .
C22 C Uiso 0.5673(15) 0.513(2) 0.4329(11) 1.000 0.039(4) . . . .
C23 C Uiso 0.6063(14) 0.445(2) 0.4901(11) 1.000 0.039(4) . . . .
C24 C Uiso 0.5605(15) 0.355(2) 0.5020(11) 1.000 0.039(4) . . . .
C25 C Uiso 0.2556(17) -0.247(2) 0.3089(13) 1.000 0.039(4) . . . .
C26 C Uiso 0.2800(15) -0.301(2) 0.2698(11) 1.000 0.039(4) . . . .
C27 C Uiso 0.2635(12) -0.435(2) 0.2523(10) 1.000 0.039(4) . . . .
C28 C Uiso 0.2354(15) -0.523(2) 0.2805(10) 1.000 0.039(4) . . . .
C29 C Uiso 0.2172(12) -0.471(2) 0.3225(10) 1.000 0.039(4) . . . .
C30 C Uiso 0.2311(14) -0.335(2) 0.3397(11) 1.000 0.039(4) . . . .
C31 C Uiso 0.2224(12) -0.6722(19) 0.2633(10) 1.000 0.039(4) . . . .
C33 C Uiso 0.1340(15) 0.020(2) 0.2826(12) 1.000 0.039(4) . . . .
C34 C Uiso 0.1079(14) -0.042(2) 0.2249(11) 1.000 0.039(4) . . . .
C35 C Uiso 0.0316(14) -0.010(2) 0.1706(11) 1.000 0.039(4) . . . .
C36 C Uiso -0.0212(16) 0.084(2) 0.1722(12) 1.000 0.039(4) . . . .
C37 C Uiso 0.0048(15) 0.152(2) 0.2274(12) 1.000 0.039(4) . . . .
C38 C Uiso 0.0830(16) 0.122(2) 0.2838(12) 1.000 0.039(4) . . . .
C39 C Uiso 0.1019(16) 0.206(2) 0.3369(12) 1.000 0.039(4) . . . .
C42 C Uiso 0.2227(19) 0.268(3) 0.4964(15) 1.000 0.039(4) . . . .
C43 C Uiso 0.218(2) 0.336(2) 0.5478(16) 1.000 0.039(4) . . . .
C44 C Uiso 0.1441(16) 0.402(2) 0.5315(12) 1.000 0.039(4) . . . .
C45 C Uiso 0.1331(13) 0.453(2) 0.5782(12) 1.000 0.039(4) . . . .
C46 C Uiso 0.2005(15) 0.450(2) 0.6415(10) 1.000 0.039(4) . . . .
C47 C Uiso 0.2751(15) 0.389(2) 0.6577(12) 1.000 0.039(4) . . . .
C48 C Uiso 0.2822(15) 0.326(2) 0.6114(13) 1.000 0.039(4) . . . .
H2 H Uiso 0.22950 0.03620 0.56810 1.000 0.0469 . . . .
H3 H Uiso 0.14820 0.11680 0.60490 1.000 0.0469 . . . .
H5 H Uiso 0.00690 -0.21460 0.54130 1.000 0.0469 . . . .
H6 H Uiso 0.09460 -0.30690 0.51220 1.000 0.0469 . . . .
H7A H Uiso 0.05200 0.08100 0.63500 1.000 0.0469 . . . .
H7B H Uiso -0.02650 -0.00400 0.58600 1.000 0.0469 . . . .
H7C H Uiso 0.04300 -0.07000 0.65000 1.000 0.0469 . . . .
H10 H Uiso 0.29970 -0.30190 0.60070 1.000 0.0469 . . . .
H11 H Uiso 0.39480 -0.33280 0.70690 1.000 0.0469 . . . .
H12 H Uiso 0.52750 -0.24150 0.75410 1.000 0.0469 . . . .
H13 H Uiso 0.55210 -0.07600 0.70140 1.000 0.0469 . . . .
H15 H Uiso 0.52940 0.01970 0.61300 1.000 0.0469 . . . .
H17 H Uiso 0.52940 0.16030 0.54810 1.000 0.0469 . . . .
H20 H Uiso 0.38700 0.36750 0.36480 1.000 0.0469 . . . .
H21 H Uiso 0.46840 0.50770 0.34380 1.000 0.0469 . . . .
H22 H Uiso 0.59480 0.58590 0.42800 1.000 0.0469 . . . .
H23 H Uiso 0.66200 0.46140 0.52150 1.000 0.0469 . . . .
H24 H Uiso 0.58220 0.31860 0.54210 1.000 0.0469 . . . .
H26 H Uiso 0.30110 -0.24520 0.25170 1.000 0.0469 . . . .
H27 H Uiso 0.26370 -0.46590 0.21730 1.000 0.0469 . . . .
H29 H Uiso 0.19290 -0.52640 0.33850 1.000 0.0469 . . . .
H30 H Uiso 0.23340 -0.30700 0.37600 1.000 0.0469 . . . .
H31A H Uiso 0.24900 -0.72530 0.30130 1.000 0.0469 . . . .
H31B H Uiso 0.16360 -0.69200 0.23900 1.000 0.0469 . . . .
H31C H Uiso 0.24700 -0.69400 0.23900 1.000 0.0469 . . . .
H34 H Uiso 0.13740 -0.11560 0.22330 1.000 0.0469 . . . .
H35 H Uiso 0.01710 -0.04640 0.13190 1.000 0.0469 . . . .
H36 H Uiso -0.07420 0.10200 0.13690 1.000 0.0469 . . . .
H37 H Uiso -0.02720 0.22220 0.22830 1.000 0.0469 . . . .
H39 H Uiso 0.05390 0.23870 0.33410 1.000 0.0469 . . . .
H44 H Uiso 0.10370 0.41630 0.48910 1.000 0.0469 . . . .
H45 H Uiso 0.08200 0.49110 0.56700 1.000 0.0469 . . . .
H46 H Uiso 0.19290 0.48460 0.67250 1.000 0.0469 . . . .
H47 H Uiso 0.31750 0.38070 0.70010 1.000 0.0469 . . . .
H48 H Uiso 0.33470 0.29480 0.62200 1.000 0.0469 . . . .

#===============================================================================

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Er1 S1 3.016(8) . . yes
Er1 S2 3.068(7) . . yes
Er1 O1 2.348(17) . . yes
Er1 O3 2.293(19) . . yes
Er1 O4 2.436(15) . . yes
Er1 O6 2.124(16) . . yes
Er1 N8 2.369(18) . . yes
Er1 N16 2.500(19) . . yes
Er1 N32 2.356(17) . . yes
Er1 N40 2.42(2) . . yes
S1 O1 1.476(16) . . yes
S1 O2 1.440(15) . . yes
S1 N8 1.59(2) . . yes
S1 C1 1.76(3) . . yes
S2 O4 1.476(14) . . yes
S2 O5 1.437(17) . . yes
S2 N32 1.59(2) . . yes
S2 C25 1.77(2) . . yes
O3 C18 1.26(4) . . yes
O6 C42 1.25(4) . . yes
N8 C9 1.40(3) . . yes
N16 N17 1.40(3) . . yes
N16 C15 1.28(3) . . yes
N17 C18 1.33(3) . . yes
N32 C33 1.41(3) . . yes
N40 N41 1.40(3) . . yes
N40 C39 1.28(3) . . yes
N41 C42 1.33(4) . . yes
N17 H17 0.8600 . . no
C1 C2 1.40(3) . . no
C1 C6 1.40(4) . . no
C2 C3 1.39(4) . . no
C3 C4 1.39(4) . . no
C4 C7 1.51(4) . . no
C4 C5 1.38(3) . . no
C5 C6 1.37(4) . . no
C9 C10 1.40(4) . . no
C9 C14 1.41(5) . . no
C10 C11 1.39(4) . . no
C11 C12 1.37(5) . . no
C12 C13 1.37(4) . . no
C13 C14 1.42(4) . . no
C14 C15 1.44(4) . . no
C18 C19 1.49(4) . . no
C19 C20 1.38(4) . . no
C19 C24 1.40(4) . . no
C20 C21 1.39(4) . . no
C21 C22 1.38(4) . . no
C22 C23 1.39(3) . . no
C23 C24 1.38(4) . . no
C25 C30 1.40(4) . . no
C25 C26 1.40(4) . . no
C26 C27 1.37(3) . . no
C27 C28 1.39(3) . . no
C28 C29 1.37(4) . . no
C28 C31 1.51(3) . . no
C29 C30 1.39(3) . . no
C33 C38 1.40(4) . . no
C33 C34 1.40(3) . . no
C34 C35 1.39(4) . . no
C35 C36 1.38(4) . . no
C36 C37 1.37(3) . . no
C37 C38 1.43(4) . . no
C38 C39 1.44(3) . . no
C42 C43 1.50(5) . . no
C43 C48 1.40(4) . . no
C43 C44 1.39(5) . . no
C44 C45 1.39(4) . . no
C45 C46 1.41(3) . . no
C46 C47 1.38(4) . . no
C47 C48 1.39(4) . . no
C2 H2 0.9300 . . no
C3 H3 0.9300 . . no
C5 H5 0.9300 . . no
C6 H6 0.9300 . . no
C7 H7A 0.9600 . . no
C7 H7B 0.9600 . . no
C7 H7C 0.9600 . . no
C10 H10 0.9300 . . no
C11 H11 0.9300 . . no
C12 H12 0.9300 . . no
C13 H13 0.9300 . . no
C15 H15 0.9300 . . no
C20 H20 0.9300 . . no
C21 H21 0.9300 . . no
C22 H22 0.9300 . . no
C23 H23 0.9300 . . no
C24 H24 0.9300 . . no
C26 H26 0.9300 . . no
C27 H27 0.9300 . . no
C29 H29 0.9300 . . no
C30 H30 0.9300 . . no
C31 H31A 0.9600 . . no
C31 H31B 0.9600 . . no
C31 H31C 0.9700 . . no
C34 H34 0.9300 . . no
C35 H35 0.9300 . . no
C36 H36 0.9300 . . no
C37 H37 0.9300 . . no
C39 H39 0.9300 . . no
C44 H44 0.9300 . . no
C45 H45 0.9300 . . no
C46 H46 0.9300 . . no
C47 H47 0.9300 . . no
C48 H48 0.9300 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Er1 S2 104.2(2) . . . yes
S1 Er1 O1 28.6(4) . . . yes
S1 Er1 O3 169.3(5) . . . yes
S1 Er1 O4 100.8(3) . . . yes
S1 Er1 O6 95.1(5) . . . yes
S1 Er1 N8 31.4(5) . . . yes
S1 Er1 N16 103.5(4) . . . yes
S1 Er1 N32 100.6(5) . . . yes
S1 Er1 N40 97.2(5) . . . yes
S2 Er1 O1 90.6(4) . . . yes
S2 Er1 O3 77.3(5) . . . yes
S2 Er1 O4 28.2(3) . . . yes
S2 Er1 O6 160.1(5) . . . yes
S2 Er1 N8 112.0(5) . . . yes
S2 Er1 N16 103.2(5) . . . yes
S2 Er1 N32 30.6(5) . . . yes
S2 Er1 N40 103.2(5) . . . yes
O1 Er1 O3 161.2(6) . . . yes
O1 Er1 O4 100.6(5) . . . yes
O1 Er1 O6 104.5(6) . . . yes
O1 Er1 N8 59.9(6) . . . yes
O1 Er1 N16 131.7(6) . . . yes
O1 Er1 N32 76.4(6) . . . yes
O1 Er1 N40 75.9(6) . . . yes
O3 Er1 O4 75.4(6) . . . yes
O3 Er1 O6 84.7(6) . . . yes
O3 Er1 N8 138.1(7) . . . yes
O3 Er1 N16 66.0(6) . . . yes
O3 Er1 N32 86.1(6) . . . yes
O3 Er1 N40 92.7(7) . . . yes
O4 Er1 O6 151.6(6) . . . yes
O4 Er1 N8 94.2(6) . . . yes
O4 Er1 N16 76.9(6) . . . yes
O4 Er1 N32 58.7(6) . . . yes
O4 Er1 N40 131.2(6) . . . yes
O6 Er1 N8 87.1(6) . . . yes
O6 Er1 N16 76.6(6) . . . yes
O6 Er1 N32 140.8(6) . . . yes
O6 Er1 N40 68.9(6) . . . yes
N8 Er1 N16 72.1(7) . . . yes
N8 Er1 N32 123.4(6) . . . yes
N8 Er1 N40 122.1(8) . . . yes
N16 Er1 N32 132.5(7) . . . yes
N16 Er1 N40 141.0(6) . . . yes
N32 Er1 N40 73.6(7) . . . yes
Er1 S1 O1 49.7(7) . . . yes
Er1 S1 O2 137.4(8) . . . yes
Er1 S1 N8 51.1(7) . . . yes
Er1 S1 C1 116.1(10) . . . yes
O1 S1 O2 114.8(8) . . . yes
O1 S1 N8 100.5(10) . . . yes
O1 S1 C1 107.3(12) . . . yes
O2 S1 N8 117.1(10) . . . yes
O2 S1 C1 106.3(13) . . . yes
N8 S1 C1 110.5(13) . . . yes
Er1 S2 O4 51.4(6) . . . yes
Er1 S2 O5 128.7(6) . . . yes
Er1 S2 N32 49.1(6) . . . yes
Er1 S2 C25 124.7(11) . . . yes
O4 S2 O5 114.5(10) . . . yes
O4 S2 N32 100.2(10) . . . yes
O4 S2 C25 107.6(11) . . . yes
O5 S2 N32 117.3(10) . . . yes
O5 S2 C25 106.5(12) . . . yes
N32 S2 C25 110.5(14) . . . yes
Er1 O1 S1 101.7(9) . . . yes
Er1 O3 C18 123.4(15) . . . yes
Er1 O4 S2 100.4(8) . . . yes
Er1 O6 C42 124.2(18) . . . yes
Er1 N8 S1 97.5(9) . . . yes
Er1 N8 C9 140.8(17) . . . yes
S1 N8 C9 121.1(19) . . . yes
Er1 N16 N17 112.7(12) . . . yes
Er1 N16 C15 131.9(19) . . . yes
N17 N16 C15 115(2) . . . yes
N16 N17 C18 117(2) . . . yes
Er1 N32 S2 100.4(9) . . . yes
Er1 N32 C33 138.5(17) . . . yes
S2 N32 C33 121.1(17) . . . yes
Er1 N40 N41 110.2(14) . . . yes
Er1 N40 C39 131.7(19) . . . yes
N41 N40 C39 115(2) . . . yes
N40 N41 C42 116(2) . . . yes
N16 N17 H17 121.00 . . . no
C18 N17 H17 122.00 . . . no
S1 C1 C2 120(2) . . . yes
C2 C1 C6 119(3) . . . no
S1 C1 C6 121(2) . . . yes
C1 C2 C3 120(3) . . . no
C2 C3 C4 121(2) . . . no
C3 C4 C7 121(2) . . . no
C5 C4 C7 121(3) . . . no
C3 C4 C5 119(3) . . . no
C4 C5 C6 121(3) . . . no
C1 C6 C5 119(2) . . . no
N8 C9 C10 123(3) . . . yes
C10 C9 C14 118(3) . . . no
N8 C9 C14 118(2) . . . yes
C9 C10 C11 121(3) . . . no
C10 C11 C12 121(3) . . . no
C11 C12 C13 119(3) . . . no
C12 C13 C14 122(3) . . . no
C9 C14 C13 119(3) . . . no
C13 C14 C15 114(3) . . . no
C9 C14 C15 127(3) . . . no
N16 C15 C14 128(3) . . . yes
O3 C18 C19 120(2) . . . yes
O3 C18 N17 121(2) . . . yes
N17 C18 C19 118(3) . . . yes
C18 C19 C24 118(2) . . . no
C18 C19 C20 123(3) . . . no
C20 C19 C24 120(3) . . . no
C19 C20 C21 120(3) . . . no
C20 C21 C22 119(2) . . . no
C21 C22 C23 121(2) . . . no
C22 C23 C24 119(3) . . . no
C19 C24 C23 120(2) . . . no
S2 C25 C26 119(2) . . . yes
C26 C25 C30 119.1(19) . . . no
S2 C25 C30 119(2) . . . yes
C25 C26 C27 119(2) . . . no
C26 C27 C28 121(2) . . . no
C27 C28 C31 121(2) . . . no
C27 C28 C29 118.7(19) . . . no
C29 C28 C31 121(2) . . . no
C28 C29 C30 121(2) . . . no
C25 C30 C29 119(2) . . . no
C34 C33 C38 118(2) . . . no
N32 C33 C34 124(2) . . . yes
N32 C33 C38 118(2) . . . yes
C33 C34 C35 122(2) . . . no
C34 C35 C36 121(2) . . . no
C35 C36 C37 119(3) . . . no
C36 C37 C38 121(2) . . . no
C37 C38 C39 114(2) . . . no
C33 C38 C39 127(3) . . . no
C33 C38 C37 119(2) . . . no
N40 C39 C38 127(2) . . . yes
O6 C42 N41 121(3) . . . yes
O6 C42 C43 120(3) . . . yes
N41 C42 C43 118(3) . . . yes
C42 C43 C44 118(3) . . . no
C44 C43 C48 119(3) . . . no
C42 C43 C48 122(3) . . . no
C43 C44 C45 120(3) . . . no
C44 C45 C46 119(3) . . . no
C45 C46 C47 120(2) . . . no
C46 C47 C48 119(2) . . . no
C43 C48 C47 121(3) . . . no
C1 C2 H2 120.00 . . . no
C3 C2 H2 120.00 . . . no
C2 C3 H3 119.00 . . . no
C4 C3 H3 120.00 . . . no
C4 C5 H5 119.00 . . . no
C6 C5 H5 120.00 . . . no
C1 C6 H6 120.00 . . . no
C5 C6 H6 121.00 . . . no
C4 C7 H7A 109.00 . . . no
C4 C7 H7B 109.00 . . . no
C4 C7 H7C 110.00 . . . no
H7A C7 H7B 110.00 . . . no
H7A C7 H7C 109.00 . . . no
H7B C7 H7C 110.00 . . . no
C9 C10 H10 119.00 . . . no
C11 C10 H10 119.00 . . . no
C10 C11 H11 119.00 . . . no
C12 C11 H11 120.00 . . . no
C11 C12 H12 120.00 . . . no
C13 C12 H12 121.00 . . . no
C12 C13 H13 119.00 . . . no
C14 C13 H13 119.00 . . . no
N16 C15 H15 116.00 . . . no
C14 C15 H15 117.00 . . . no
C19 C20 H20 121.00 . . . no
C21 C20 H20 119.00 . . . no
C20 C21 H21 122.00 . . . no
C22 C21 H21 119.00 . . . no
C21 C22 H22 121.00 . . . no
C23 C22 H22 119.00 . . . no
C22 C23 H23 122.00 . . . no
C24 C23 H23 119.00 . . . no
C19 C24 H24 119.00 . . . no
C23 C24 H24 121.00 . . . no
C25 C26 H26 121.00 . . . no
C27 C26 H26 120.00 . . . no
C26 C27 H27 120.00 . . . no
C28 C27 H27 118.00 . . . no
C28 C29 H29 120.00 . . . no
C30 C29 H29 119.00 . . . no
C25 C30 H30 120.00 . . . no
C29 C30 H30 119.00 . . . no
C28 C31 H31A 109.00 . . . no
C28 C31 H31B 110.00 . . . no
C28 C31 H31C 110.00 . . . no
H31A C31 H31B 109.00 . . . no
H31A C31 H31C 109.00 . . . no
H31B C31 H31C 110.00 . . . no
C33 C34 H34 120.00 . . . no
C35 C34 H34 118.00 . . . no
C34 C35 H35 121.00 . . . no
C36 C35 H35 119.00 . . . no
C35 C36 H36 122.00 . . . no
C37 C36 H36 119.00 . . . no
C36 C37 H37 120.00 . . . no
C38 C37 H37 118.00 . . . no
N40 C39 H39 107.00 . . . no
C38 C39 H39 112.00 . . . no
C43 C44 H44 119.00 . . . no
C45 C44 H44 121.00 . . . no
C44 C45 H45 120.00 . . . no
C46 C45 H45 121.00 . . . no
C45 C46 H46 119.00 . . . no
C47 C46 H46 120.00 . . . no
C46 C47 H47 120.00 . . . no
C48 C47 H47 121.00 . . . no
C43 C48 H48 119.00 . . . no
C47 C48 H48 118.00 . . . no

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
S2 Er1 S1 O1 -63.8(9) . . . . no
S2 Er1 S1 O2 19.8(11) . . . . no
S2 Er1 S1 N8 109.1(9) . . . . no
S2 Er1 S1 C1 -154.8(10) . . . . no
O1 Er1 S1 O2 83.6(13) . . . . no
O1 Er1 S1 N8 172.9(13) . . . . no
O1 Er1 S1 C1 -91.0(14) . . . . no
O4 Er1 S1 O1 -92.5(9) . . . . no
O4 Er1 S1 O2 -8.9(11) . . . . no
O4 Er1 S1 N8 80.4(10) . . . . no
O4 Er1 S1 C1 176.5(11) . . . . no
O6 Er1 S1 O1 111.2(10) . . . . no
O6 Er1 S1 O2 -165.2(11) . . . . no
O6 Er1 S1 N8 -75.9(10) . . . . no
O6 Er1 S1 C1 20.2(12) . . . . no
N8 Er1 S1 O1 -172.9(13) . . . . no
N8 Er1 S1 O2 -89.3(14) . . . . no
N8 Er1 S1 C1 96.1(14) . . . . no
N16 Er1 S1 O1 -171.4(10) . . . . no
N16 Er1 S1 O2 -87.8(11) . . . . no
N16 Er1 S1 N8 1.5(10) . . . . no
N16 Er1 S1 C1 97.6(11) . . . . no
N32 Er1 S1 O1 -32.7(10) . . . . no
N32 Er1 S1 O2 50.9(12) . . . . no
N32 Er1 S1 N8 140.2(10) . . . . no
N32 Er1 S1 C1 -123.7(12) . . . . no
N40 Er1 S1 O1 41.9(10) . . . . no
N40 Er1 S1 O2 125.5(11) . . . . no
N40 Er1 S1 N8 -145.2(10) . . . . no
N40 Er1 S1 C1 -49.1(11) . . . . no
S1 Er1 S2 O4 -86.2(7) . . . . no
S1 Er1 S2 O5 -178.6(9) . . . . no
S1 Er1 S2 N32 86.8(9) . . . . no
S1 Er1 S2 C25 -1.0(13) . . . . no
O1 Er1 S2 O4 -111.7(8) . . . . no
O1 Er1 S2 O5 156.0(10) . . . . no
O1 Er1 S2 N32 61.3(10) . . . . no
O1 Er1 S2 C25 -26.5(14) . . . . no
O3 Er1 S2 O4 82.9(9) . . . . no
O3 Er1 S2 O5 -9.5(10) . . . . no
O3 Er1 S2 N32 -104.2(10) . . . . no
O3 Er1 S2 C25 168.0(14) . . . . no
O4 Er1 S2 O5 -92.3(12) . . . . no
O4 Er1 S2 N32 173.0(12) . . . . no
O4 Er1 S2 C25 85.2(15) . . . . no
N8 Er1 S2 O4 -54.1(9) . . . . no
N8 Er1 S2 O5 -146.5(11) . . . . no
N8 Er1 S2 N32 118.9(11) . . . . no
N8 Er1 S2 C25 31.1(15) . . . . no
N16 Er1 S2 O4 21.6(8) . . . . no
N16 Er1 S2 O5 -70.7(10) . . . . no
N16 Er1 S2 N32 -165.4(10) . . . . no
N16 Er1 S2 C25 106.8(14) . . . . no
N32 Er1 S2 O4 -173.0(12) . . . . no
N32 Er1 S2 O5 94.7(13) . . . . no
N32 Er1 S2 C25 -87.8(16) . . . . no
N40 Er1 S2 O4 172.7(9) . . . . no
N40 Er1 S2 O5 80.3(10) . . . . no
N40 Er1 S2 N32 -14.4(10) . . . . no
N40 Er1 S2 C25 -102.2(14) . . . . no
S1 Er1 N8 C9 -170(3) . . . . no
S2 Er1 N8 S1 -81.2(9) . . . . no
S2 Er1 N8 C9 109(3) . . . . no
O1 Er1 N8 S1 -3.9(7) . . . . no
O1 Er1 N8 C9 -174(3) . . . . no
O3 Er1 N8 S1 -176.6(8) . . . . no
O3 Er1 N8 C9 14(3) . . . . no
O4 Er1 N8 S1 -103.8(9) . . . . no
O4 Er1 N8 C9 86(3) . . . . no
O6 Er1 N8 S1 104.7(10) . . . . no
O6 Er1 N8 C9 -65(3) . . . . no
N16 Er1 N8 S1 -178.5(11) . . . . no
N16 Er1 N8 C9 12(3) . . . . no
N32 Er1 N8 S1 -48.9(13) . . . . no
N32 Er1 N8 C9 141(3) . . . . no
N40 Er1 N8 S1 41.9(11) . . . . no
N40 Er1 N8 C9 -128(3) . . . . no
S1 Er1 N16 N17 177.9(13) . . . . no
S1 Er1 N16 C15 -13(2) . . . . no
S2 Er1 N16 N17 69.5(14) . . . . no
S2 Er1 N16 C15 -121(2) . . . . no
O1 Er1 N16 N17 172.4(12) . . . . no
O1 Er1 N16 C15 -18(2) . . . . no
O3 Er1 N16 N17 0.1(13) . . . . no
O3 Er1 N16 C15 170(2) . . . . no
O4 Er1 N16 N17 79.8(14) . . . . no
O4 Er1 N16 C15 -111(2) . . . . no
O6 Er1 N16 N17 -90.1(14) . . . . no
O6 Er1 N16 C15 80(2) . . . . no
N8 Er1 N16 N17 178.7(15) . . . . no
N8 Er1 N16 C15 -12(2) . . . . no
N32 Er1 N16 N17 59.5(16) . . . . no
N32 Er1 N16 C15 -131(2) . . . . no
N40 Er1 N16 N17 -62.1(18) . . . . no
N40 Er1 N16 C15 108(2) . . . . no
S1 Er1 N32 S2 -100.1(8) . . . . no
S1 Er1 N32 C33 83(2) . . . . no
S2 Er1 N32 C33 -177(3) . . . . no
O1 Er1 N32 S2 -115.6(9) . . . . no
O1 Er1 N32 C33 67(2) . . . . no
O3 Er1 N32 S2 71.4(9) . . . . no
O3 Er1 N32 C33 -106(2) . . . . no
O4 Er1 N32 S2 -3.9(7) . . . . no
O4 Er1 N32 C33 179(2) . . . . no
O6 Er1 N32 S2 148.1(9) . . . . no
O6 Er1 N32 C33 -29(3) . . . . no
N8 Er1 N32 S2 -76.5(12) . . . . no
N8 Er1 N32 C33 106(2) . . . . no
N16 Er1 N32 S2 19.4(13) . . . . no
N16 Er1 N32 C33 -158(2) . . . . no
N40 Er1 N32 S2 165.4(10) . . . . no
N40 Er1 N32 C33 -12(2) . . . . no
S1 Er1 N40 N41 91.9(14) . . . . no
S1 Er1 N40 C39 -109(2) . . . . no
S2 Er1 N40 N41 -161.6(14) . . . . no
S2 Er1 N40 C39 -2(2) . . . . no
O1 Er1 N40 N41 111.2(15) . . . . no
O1 Er1 N40 C39 -89(2) . . . . no
O3 Er1 N40 N41 -84.0(15) . . . . no
O3 Er1 N40 C39 75(2) . . . . no
O4 Er1 N40 N41 -157.0(13) . . . . no
O4 Er1 N40 C39 3(3) . . . . no
O6 Er1 N40 N41 -0.8(14) . . . . no
O6 Er1 N40 C39 159(2) . . . . no
N8 Er1 N40 N41 71.4(16) . . . . no
N8 Er1 N40 C39 -129(2) . . . . no
N16 Er1 N40 N41 -30(2) . . . . no
N16 Er1 N40 C39 129(2) . . . . no
N32 Er1 N40 N41 -169.1(16) . . . . no
N32 Er1 N40 C39 -10(2) . . . . no
S1 Er1 O4 S2 100.1(7) . . . . no
O1 Er1 O4 S2 71.0(8) . . . . no
O3 Er1 O4 S2 -90.2(8) . . . . no
O6 Er1 O4 S2 -137.3(10) . . . . no
N8 Er1 O4 S2 131.1(8) . . . . no
N16 Er1 O4 S2 -158.4(8) . . . . no
N32 Er1 O4 S2 4.2(7) . . . . no
N40 Er1 O4 S2 -9.5(11) . . . . no
O4 Er1 O1 S1 93.0(8) . . . . no
S2 Er1 O3 C18 -113.2(19) . . . . no
O4 Er1 O3 C18 -84.2(19) . . . . no
S1 Er1 O6 C42 -91(2) . . . . no
O1 Er1 O6 C42 -64(2) . . . . no
O3 Er1 O6 C42 100(2) . . . . no
S2 Er1 O1 S1 119.6(8) . . . . no
N32 Er1 O3 C18 -143(2) . . . . no
O6 Er1 O1 S1 -73.5(9) . . . . no
N8 Er1 O1 S1 4.3(8) . . . . no
N16 Er1 O1 S1 11.2(12) . . . . no
N32 Er1 O1 S1 146.9(10) . . . . no
N40 Er1 O1 S1 -136.9(10) . . . . no
N16 Er1 O3 C18 -2.3(18) . . . . no
N16 Er1 O6 C42 166(2) . . . . no
N40 Er1 O3 C18 143.8(19) . . . . no
N8 Er1 O6 C42 -122(2) . . . . no
O4 Er1 O6 C42 145(2) . . . . no
O6 Er1 O3 C18 75.3(19) . . . . no
N8 Er1 O3 C18 -4(2) . . . . no
N40 Er1 O6 C42 5(2) . . . . no
N32 Er1 O6 C42 22(3) . . . . no
N8 S1 O1 Er1 -5.6(10) . . . . no
C1 S1 O1 Er1 109.9(12) . . . . no
O1 S1 C1 C2 -79(2) . . . . no
C1 S1 N8 C9 65(2) . . . . no
O2 S1 O1 Er1 -132.2(10) . . . . no
O2 S1 N8 C9 -57(2) . . . . no
C1 S1 N8 Er1 -107.6(12) . . . . no
O1 S1 C1 C6 105(2) . . . . no
Er1 S1 C1 C2 -26(2) . . . . no
Er1 S1 N8 C9 173(2) . . . . no
O1 S1 N8 Er1 5.5(10) . . . . no
O2 S1 C1 C2 158(2) . . . . no
N8 S1 C1 C2 30(2) . . . . no
Er1 S1 C1 C6 157.6(18) . . . . no
N8 S1 C1 C6 -147(2) . . . . no
O1 S1 N8 C9 178.0(19) . . . . no
O2 S1 C1 C6 -19(2) . . . . no
O2 S1 N8 Er1 130.5(8) . . . . no
O4 S2 N32 Er1 5.6(9) . . . . no
Er1 S2 N32 C33 178(2) . . . . no
O5 S2 C25 C30 175(2) . . . . no
N32 S2 C25 C30 -57(3) . . . . no
C25 S2 N32 C33 -63(2) . . . . no
O4 S2 N32 C33 -176.6(17) . . . . no
O5 S2 N32 Er1 -119.0(9) . . . . no
N32 S2 O4 Er1 -5.4(9) . . . . no
C25 S2 O4 Er1 -120.8(13) . . . . no
O5 S2 N32 C33 59(2) . . . . no
C25 S2 N32 Er1 118.8(11) . . . . no
O4 S2 C25 C30 52(3) . . . . no
O5 S2 C25 C26 14(3) . . . . no
O5 S2 O4 Er1 121.0(8) . . . . no
O4 S2 C25 C26 -109(2) . . . . no
Er1 S2 C25 C26 -164.2(17) . . . . no
N32 S2 C25 C26 142(2) . . . . no
Er1 S2 C25 C30 -3(3) . . . . no
Er1 O3 C18 C19 176.2(18) . . . . no
Er1 O3 C18 N17 4(3) . . . . no
Er1 O6 C42 N41 -8(4) . . . . no
Er1 O6 C42 C43 161(2) . . . . no
Er1 N8 C9 C14 -1(5) . . . . no
S1 N8 C9 C14 -170(2) . . . . no
Er1 N8 C9 C10 165.9(19) . . . . no
S1 N8 C9 C10 -2(3) . . . . no
Er1 N16 N17 C18 2(2) . . . . no
C15 N16 N17 C18 -170(2) . . . . no
N17 N16 C15 C14 172(2) . . . . no
Er1 N16 C15 C14 3(4) . . . . no
N16 N17 C18 C19 -176(2) . . . . no
N16 N17 C18 O3 -4(3) . . . . no
S2 N32 C33 C38 -160(2) . . . . no
S2 N32 C33 C34 14(3) . . . . no
Er1 N32 C33 C38 17(4) . . . . no
Er1 N32 C33 C34 -169.2(18) . . . . no
N41 N40 C39 C38 -176(3) . . . . no
Er1 N40 C39 C38 26(5) . . . . no
Er1 N40 N41 C42 -3(3) . . . . no
C39 N40 N41 C42 -166(3) . . . . no
N40 N41 C42 O6 7(4) . . . . no
N40 N41 C42 C43 -163(2) . . . . no
S1 C1 C6 C5 -170.2(19) . . . . no
C6 C1 C2 C3 -4(4) . . . . no
S1 C1 C2 C3 179.7(18) . . . . no
C2 C1 C6 C5 14(4) . . . . no
C1 C2 C3 C4 -1(3) . . . . no
C2 C3 C4 C7 -179(2) . . . . no
C2 C3 C4 C5 -3(3) . . . . no
C3 C4 C5 C6 13(4) . . . . no
C7 C4 C5 C6 -172(2) . . . . no
C4 C5 C6 C1 -18(4) . . . . no
C14 C9 C10 C11 -5(4) . . . . no
N8 C9 C14 C13 175(3) . . . . no
N8 C9 C10 C11 -173(2) . . . . no
C10 C9 C14 C15 175(3) . . . . no
C10 C9 C14 C13 7(4) . . . . no
N8 C9 C14 C15 -17(4) . . . . no
C9 C10 C11 C12 -3(4) . . . . no
C10 C11 C12 C13 11(4) . . . . no
C11 C12 C13 C14 -9(4) . . . . no
C12 C13 C14 C9 1(4) . . . . no
C12 C13 C14 C15 -169(3) . . . . no
C9 C14 C15 N16 17(5) . . . . no
C13 C14 C15 N16 -175(2) . . . . no
O3 C18 C19 C20 -3(4) . . . . no
N17 C18 C19 C20 169(3) . . . . no
N17 C18 C19 C24 -15(4) . . . . no
O3 C18 C19 C24 173(2) . . . . no
C24 C19 C20 C21 6(4) . . . . no
C20 C19 C24 C23 -4(4) . . . . no
C18 C19 C24 C23 180(2) . . . . no
C18 C19 C20 C21 -178(3) . . . . no
C19 C20 C21 C22 -10(4) . . . . no
C20 C21 C22 C23 14(4) . . . . no
C21 C22 C23 C24 -12(4) . . . . no
C22 C23 C24 C19 7(4) . . . . no
S2 C25 C26 C27 174(2) . . . . no
S2 C25 C30 C29 -172(2) . . . . no
C26 C25 C30 C29 -11(4) . . . . no
C30 C25 C26 C27 13(4) . . . . no
C25 C26 C27 C28 -10(4) . . . . no
C26 C27 C28 C29 6(4) . . . . no
C26 C27 C28 C31 -176(2) . . . . no
C31 C28 C29 C30 178(2) . . . . no
C27 C28 C29 C30 -4(4) . . . . no
C28 C29 C30 C25 7(4) . . . . no
C34 C33 C38 C39 -174(3) . . . . no
C34 C33 C38 C37 4(4) . . . . no
N32 C33 C34 C35 -177(2) . . . . no
C38 C33 C34 C35 -4(4) . . . . no
N32 C33 C38 C37 178(2) . . . . no
N32 C33 C38 C39 0(4) . . . . no
C33 C34 C35 C36 0(4) . . . . no
C34 C35 C36 C37 4(4) . . . . no
C35 C36 C37 C38 -4(4) . . . . no
C36 C37 C38 C33 0(4) . . . . no
C36 C37 C38 C39 178(3) . . . . no
C37 C38 C39 N40 161(3) . . . . no
C33 C38 C39 N40 -21(5) . . . . no
O6 C42 C43 C44 -168(3) . . . . no
O6 C42 C43 C48 7(5) . . . . no
N41 C42 C43 C44 1(4) . . . . no
N41 C42 C43 C48 176(3) . . . . no
C42 C43 C44 C45 173(2) . . . . no
C48 C43 C44 C45 -2(4) . . . . no
C42 C43 C48 C47 -179(3) . . . . no
C44 C43 C48 C47 -4(4) . . . . no
C43 C44 C45 C46 7(3) . . . . no
C44 C45 C46 C47 -4(3) . . . . no
C45 C46 C47 C48 -2(3) . . . . no
C46 C47 C48 C43 7(4) . . . . no

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
N17 H17 O4 0.8600 2.0700 2.86(3) 153.00 3_656 yes
C6 H6 O2 0.9300 2.5600 2.92(3) 103.00 . yes
C10 H10 O2 0.9300 2.5400 3.16(3) 125.00 . yes
C15 H15 O5 0.9300 2.5600 3.47(3) 163.00 3_656 yes
C24 H24 N17 0.9300 2.4400 2.78(3) 102.00 . yes
C26 H26 O5 0.9300 2.4900 2.87(2) 104.00 . yes
C44 H44 N41 0.9300 2.4400 2.78(3) 102.00 . yes

_exptl_crystal_colour            yellow
_exptl_crystal_recrystallization_method 'structure refined from powder'
_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
_database_code_depnum_ccdc_archive 'CCDC 1556523'
_audit_update_record             
;
2017-06-16 deposited with the CCDC.
2018-02-19 downloaded from the CCDC.
;
_audit_creation_date             2017-06-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
'lutetium 2-(tosylamino)benzylidene-N-benzoylhydrazonate'
_chemical_formula_moiety         'C42 H36 Lu N6 O6 S2, Cl'
_chemical_formula_sum            'C42 H36 Cl Lu N6 O6 S2'
_chemical_formula_weight         995.31
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Lu Lu -0.4720 5.8584 '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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.6091(7)
_cell_length_b                   11.4231(7)
_cell_length_c                   17.4138(11)
_cell_angle_alpha                87.312(2)
_cell_angle_beta                 73.030(2)
_cell_angle_gamma                85.7230(10)
_cell_volume                     2012.1(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4877
_cell_measurement_temperature    120
_cell_measurement_theta_max      30.554
_cell_measurement_theta_min      2.446
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.680
_exptl_absorpt_correction_T_max  0.4330
_exptl_absorpt_correction_T_min  0.3561
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0640 before and 0.0506 after correction. The Ratio of minimum to maximum transmission is 0.8224. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             996
_exptl_crystal_recrystallization_method 'crystallized from ???'
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0546
_diffrn_reflns_av_unetI/netI     0.0775
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20050
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         1.788
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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_source                   'sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6591
_reflns_number_total             8227
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.806
_refine_diff_density_min         -1.162
_refine_diff_density_rms         0.149
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     533
_refine_ls_number_reflns         8227
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0451
_refine_ls_restrained_S_all      1.048
_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)+(0.0350P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0816
_refine_ls_wR_factor_ref         0.0886
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N41-H41
 0.9 with sigma of 0.02
 N17-H17
 0.9 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C10(H10), C11(H11), C12(H12), C13(H13),
 C15(H15), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C26(H26), C27(H27),
  C29(H29), C30(H30), C34(H34), C35(H35), C36(H36), C37(H37), C39(H39),
 C44(H44), C45(H45), C46(H46), C47(H47), C48(H48)
3.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C31(H31A,H31B,H31C)
;
_atom_sites_solution_hydrogens   mixed
_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
Lu1 Lu 0.54506(2) 0.25850(2) 0.22936(2) 0.01830(8) Uani 1 1 d . . . . .
S1 S 0.30414(14) 0.21999(11) 0.36798(8) 0.0229(3) Uani 1 1 d . . . . .
S2 S 0.73311(13) 0.30639(11) 0.32254(8) 0.0210(3) Uani 1 1 d . . . . .
O1 O 0.4271(3) 0.1451(3) 0.3348(2) 0.0231(8) Uani 1 1 d . . . . .
O2 O 0.1838(4) 0.1649(3) 0.3744(2) 0.0308(9) Uani 1 1 d . . . . .
O3 O 0.6964(3) 0.3042(3) 0.1129(2) 0.0229(8) Uani 1 1 d . . . . .
O4 O 0.6127(3) 0.3725(3) 0.3142(2) 0.0223(8) Uani 1 1 d . . . . .
O5 O 0.8481(4) 0.3720(3) 0.3028(2) 0.0275(9) Uani 1 1 d . . . . .
O6 O 0.4226(3) 0.1941(3) 0.1556(2) 0.0223(8) Uani 1 1 d . . . . .
N8 N 0.3343(4) 0.3319(4) 0.3103(2) 0.0200(10) Uani 1 1 d . . . . .
N16 N 0.4960(4) 0.4499(4) 0.1745(2) 0.0198(10) Uani 1 1 d . . . . .
N17 N 0.5963(4) 0.4829(4) 0.1071(3) 0.0238(10) Uani 1 1 d D . . . .
H17 H 0.597(6) 0.560(2) 0.094(4) 0.06(2) Uiso 1 1 d D . . . .
N32 N 0.7355(4) 0.1974(4) 0.2694(2) 0.0195(10) Uani 1 1 d . . . . .
N40 N 0.6184(4) 0.0610(3) 0.1812(2) 0.0172(9) Uani 1 1 d . . . . .
N41 N 0.5293(4) 0.0158(4) 0.1460(3) 0.0218(10) Uani 1 1 d D . . . .
H41 H 0.551(5) -0.058(2) 0.135(3) 0.032(17) Uiso 1 1 d D . . . .
C1 C 0.3022(5) 0.2562(5) 0.4658(3) 0.0229(12) Uani 1 1 d . . . . .
C2 C 0.2450(5) 0.1804(5) 0.5286(3) 0.0292(14) Uani 1 1 d . . . . .
H2 H 0.2029 0.1140 0.5195 0.035 Uiso 1 1 calc R . . . .
C3 C 0.2503(6) 0.2034(5) 0.6050(3) 0.0295(14) Uani 1 1 d . . . . .
H3 H 0.2140 0.1502 0.6481 0.035 Uiso 1 1 calc R . . . .
C4 C 0.3075(5) 0.3022(5) 0.6204(3) 0.0265(13) Uani 1 1 d . . . . .
C5 C 0.3614(5) 0.3767(5) 0.5562(3) 0.0252(12) Uani 1 1 d . . . . .
H5 H 0.4004 0.4447 0.5656 0.030 Uiso 1 1 calc R . . . .
C6 C 0.3607(5) 0.3556(5) 0.4787(3) 0.0264(13) Uani 1 1 d . . . . .
H6 H 0.3992 0.4078 0.4355 0.032 Uiso 1 1 calc R . . . .
C7 C 0.3081(6) 0.3290(5) 0.7045(3) 0.0405(16) Uani 1 1 d . . . . .
H7A H 0.3741 0.3858 0.7018 0.061 Uiso 1 1 calc GR . . . .
H7B H 0.3299 0.2565 0.7316 0.061 Uiso 1 1 calc GR . . . .
H7C H 0.2206 0.3620 0.7346 0.061 Uiso 1 1 calc GR . . . .
C9 C 0.2436(5) 0.4280(4) 0.3157(3) 0.0204(12) Uani 1 1 d . . . . .
C10 C 0.1202(5) 0.4393(5) 0.3742(3) 0.0277(13) Uani 1 1 d . . . . .
H10 H 0.0947 0.3778 0.4130 0.033 Uiso 1 1 calc R . . . .
C11 C 0.0354(5) 0.5371(5) 0.3767(4) 0.0320(14) Uani 1 1 d . . . . .
H11 H -0.0473 0.5420 0.4171 0.038 Uiso 1 1 calc R . . . .
C12 C 0.0694(5) 0.6287(5) 0.3208(4) 0.0318(14) Uani 1 1 d . . . . .
H12 H 0.0106 0.6961 0.3226 0.038 Uiso 1 1 calc R . . . .
C13 C 0.1879(5) 0.6205(5) 0.2636(3) 0.0268(13) Uani 1 1 d . . . . .
H13 H 0.2108 0.6827 0.2249 0.032 Uiso 1 1 calc R . . . .
C14 C 0.2773(5) 0.5229(4) 0.2600(3) 0.0210(12) Uani 1 1 d . . . . .
C15 C 0.3987(5) 0.5282(5) 0.1939(3) 0.0227(12) Uani 1 1 d . . . . .
H15 H 0.4073 0.5977 0.1611 0.027 Uiso 1 1 calc R . . . .
C18 C 0.6952(5) 0.4023(4) 0.0777(3) 0.0215(12) Uani 1 1 d . . . . .
C19 C 0.7989(5) 0.4321(4) 0.0039(3) 0.0229(12) Uani 1 1 d . . . . .
C20 C 0.7821(6) 0.5228(5) -0.0497(3) 0.0292(13) Uani 1 1 d . . . . .
H20 H 0.7008 0.5688 -0.0391 0.035 Uiso 1 1 calc R . . . .
C21 C 0.8838(6) 0.5458(5) -0.1184(3) 0.0348(15) Uani 1 1 d . . . . .
H21 H 0.8722 0.6073 -0.1549 0.042 Uiso 1 1 calc R . . . .
C22 C 1.0027(6) 0.4787(5) -0.1337(4) 0.0358(15) Uani 1 1 d . . . . .
H22 H 1.0723 0.4946 -0.1807 0.043 Uiso 1 1 calc R . . . .
C23 C 1.0205(6) 0.3897(5) -0.0815(3) 0.0315(14) Uani 1 1 d . . . . .
H23 H 1.1023 0.3445 -0.0920 0.038 Uiso 1 1 calc R . . . .
C24 C 0.9187(5) 0.3665(5) -0.0135(3) 0.0262(13) Uani 1 1 d . . . . .
H24 H 0.9309 0.3041 0.0222 0.031 Uiso 1 1 calc R . . . .
C25 C 0.7033(5) 0.2574(4) 0.4237(3) 0.0209(12) Uani 1 1 d . . . . .
C26 C 0.6355(5) 0.1579(5) 0.4512(3) 0.0244(12) Uani 1 1 d . . . . .
H26 H 0.6058 0.1140 0.4156 0.029 Uiso 1 1 calc R . . . .
C27 C 0.6111(5) 0.1228(5) 0.5311(3) 0.0265(13) Uani 1 1 d . . . . .
H27 H 0.5647 0.0542 0.5497 0.032 Uiso 1 1 calc R . . . .
C28 C 0.6529(6) 0.1855(5) 0.5850(3) 0.0274(13) Uani 1 1 d . . . . .
C29 C 0.7200(6) 0.2851(5) 0.5554(3) 0.0312(14) Uani 1 1 d . . . . .
H29 H 0.7479 0.3305 0.5911 0.037 Uiso 1 1 calc R . . . .
C30 C 0.7476(6) 0.3204(5) 0.4754(3) 0.0275(13) Uani 1 1 d . . . . .
H30 H 0.7966 0.3875 0.4562 0.033 Uiso 1 1 calc R . . . .
C31 C 0.6275(7) 0.1471(5) 0.6717(3) 0.0402(16) Uani 1 1 d . . . . .
H31A H 0.5634 0.0864 0.6846 0.060 Uiso 1 1 calc GR . . . .
H31B H 0.5923 0.2146 0.7059 0.060 Uiso 1 1 calc GR . . . .
H31C H 0.7104 0.1153 0.6810 0.060 Uiso 1 1 calc GR . . . .
C33 C 0.8362(5) 0.1085(4) 0.2565(3) 0.0197(11) Uani 1 1 d . . . . .
C34 C 0.9451(5) 0.1090(5) 0.2861(3) 0.0274(13) Uani 1 1 d . . . . .
H34 H 0.9520 0.1726 0.3176 0.033 Uiso 1 1 calc R . . . .
C35 C 1.0433(5) 0.0189(5) 0.2705(3) 0.0319(14) Uani 1 1 d . . . . .
H35 H 1.1168 0.0223 0.2909 0.038 Uiso 1 1 calc R . . . .
C36 C 1.0360(5) -0.0755(5) 0.2260(3) 0.0274(13) Uani 1 1 d . . . . .
H36 H 1.1036 -0.1371 0.2156 0.033 Uiso 1 1 calc R . . . .
C37 C 0.9295(5) -0.0793(5) 0.1967(3) 0.0248(13) Uani 1 1 d . . . . .
H37 H 0.9245 -0.1440 0.1657 0.030 Uiso 1 1 calc R . . . .
C38 C 0.8269(5) 0.0106(4) 0.2115(3) 0.0216(12) Uani 1 1 d . . . . .
C39 C 0.7199(5) -0.0096(5) 0.1792(3) 0.0212(12) Uani 1 1 d . . . . .
H39 H 0.7247 -0.0824 0.1539 0.025 Uiso 1 1 calc R . . . .
C42 C 0.4341(5) 0.0888(5) 0.1338(3) 0.0218(12) Uani 1 1 d . . . . .
C43 C 0.3407(5) 0.0446(5) 0.0946(3) 0.0235(12) Uani 1 1 d . . . . .
C44 C 0.3519(6) -0.0693(5) 0.0671(4) 0.0362(15) Uani 1 1 d . . . . .
H44 H 0.4207 -0.1230 0.0741 0.043 Uiso 1 1 calc R . . . .
C45 C 0.2649(6) -0.1039(6) 0.0302(4) 0.0435(17) Uani 1 1 d . . . . .
H45 H 0.2728 -0.1822 0.0124 0.052 Uiso 1 1 calc R . . . .
C46 C 0.1663(6) -0.0280(6) 0.0182(4) 0.0422(17) Uani 1 1 d . . . . .
H46 H 0.1060 -0.0531 -0.0076 0.051 Uiso 1 1 calc R . . . .
C47 C 0.1553(6) 0.0858(6) 0.0441(4) 0.0437(17) Uani 1 1 d . . . . .
H47 H 0.0878 0.1395 0.0353 0.052 Uiso 1 1 calc R . . . .
C48 C 0.2418(6) 0.1220(5) 0.0826(4) 0.0359(15) Uani 1 1 d . . . . .
H48 H 0.2333 0.2002 0.1007 0.043 Uiso 1 1 calc R . . . .
Cl1 Cl 0.61256(15) 0.74728(12) 0.10515(9) 0.0362(4) Uani 1 1 d . . . . .


_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
Lu1 S1 3.0033(14) . ?
Lu1 S2 3.0081(13) . ?
Lu1 O1 2.301(3) . ?
Lu1 O3 2.255(3) . ?
Lu1 O4 2.309(3) . ?
Lu1 O6 2.256(3) . ?
Lu1 N8 2.384(4) . ?
Lu1 N16 2.427(4) . ?
Lu1 N32 2.371(4) . ?
Lu1 N40 2.436(4) . ?
S1 O1 1.486(4) . ?
S1 O2 1.438(4) . ?
S1 N8 1.580(4) . ?
S1 C1 1.766(5) . ?
S2 O4 1.476(4) . ?
S2 O5 1.427(4) . ?
S2 N32 1.580(4) . ?
S2 C25 1.769(5) . ?
O3 C18 1.253(6) . ?
O6 C42 1.264(6) . ?
N8 C9 1.393(6) . ?
N16 N17 1.393(6) . ?
N16 C15 1.291(6) . ?
N17 H17 0.90(2) . ?
N17 C18 1.340(6) . ?
N32 C33 1.393(6) . ?
N40 N41 1.406(6) . ?
N40 C39 1.289(6) . ?
N41 H41 0.872(19) . ?
N41 C42 1.321(7) . ?
C1 C2 1.384(7) . ?
C1 C6 1.392(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.387(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.392(8) . ?
C4 C5 1.382(7) . ?
C4 C7 1.512(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.383(7) . ?
C6 H6 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C9 C10 1.406(7) . ?
C9 C14 1.414(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.375(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.388(8) . ?
C12 H12 0.9500 . ?
C12 C13 1.357(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.400(7) . ?
C14 C15 1.459(7) . ?
C15 H15 0.9500 . ?
C18 C19 1.472(7) . ?
C19 C20 1.399(7) . ?
C19 C24 1.387(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.387(8) . ?
C21 H21 0.9500 . ?
C21 C22 1.388(8) . ?
C22 H22 0.9500 . ?
C22 C23 1.371(8) . ?
C23 H23 0.9500 . ?
C23 C24 1.380(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.381(7) . ?
C25 C30 1.380(7) . ?
C26 H26 0.9500 . ?
C26 C27 1.384(7) . ?
C27 H27 0.9500 . ?
C27 C28 1.394(7) . ?
C28 C29 1.384(7) . ?
C28 C31 1.504(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.384(7) . ?
C30 H30 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C33 C34 1.396(7) . ?
C33 C38 1.420(7) . ?
C34 H34 0.9500 . ?
C34 C35 1.386(7) . ?
C35 H35 0.9500 . ?
C35 C36 1.378(8) . ?
C36 H36 0.9500 . ?
C36 C37 1.372(7) . ?
C37 H37 0.9500 . ?
C37 C38 1.414(7) . ?
C38 C39 1.444(7) . ?
C39 H39 0.9500 . ?
C42 C43 1.485(7) . ?
C43 C44 1.392(7) . ?
C43 C48 1.378(8) . ?
C44 H44 0.9500 . ?
C44 C45 1.358(8) . ?
C45 H45 0.9500 . ?
C45 C46 1.365(9) . ?
C46 H46 0.9500 . ?
C46 C47 1.381(9) . ?
C47 H47 0.9500 . ?
C47 C48 1.380(8) . ?
C48 H48 0.9500 . ?

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 Lu1 S2 98.72(4) . . ?
O1 Lu1 S1 28.84(9) . . ?
O1 Lu1 S2 90.39(9) . . ?
O1 Lu1 O4 92.12(12) . . ?
O1 Lu1 N8 60.36(13) . . ?
O1 Lu1 N16 132.51(13) . . ?
O1 Lu1 N32 87.35(13) . . ?
O1 Lu1 N40 78.42(12) . . ?
O3 Lu1 S1 168.39(9) . . ?
O3 Lu1 S2 90.77(10) . . ?
O3 Lu1 O1 158.96(12) . . ?
O3 Lu1 O4 98.85(12) . . ?
O3 Lu1 O6 87.72(13) . . ?
O3 Lu1 N8 139.03(13) . . ?
O3 Lu1 N16 67.29(13) . . ?
O3 Lu1 N32 82.76(13) . . ?
O3 Lu1 N40 80.85(12) . . ?
O4 Lu1 S1 86.62(9) . . ?
O4 Lu1 S2 28.55(9) . . ?
O4 Lu1 N8 80.86(13) . . ?
O4 Lu1 N16 81.83(13) . . ?
O4 Lu1 N32 59.96(13) . . ?
O4 Lu1 N40 131.29(13) . . ?
O6 Lu1 S1 83.97(9) . . ?
O6 Lu1 S2 170.68(9) . . ?
O6 Lu1 O1 87.75(12) . . ?
O6 Lu1 O4 160.64(12) . . ?
O6 Lu1 N8 82.28(13) . . ?
O6 Lu1 N16 84.01(13) . . ?
O6 Lu1 N32 139.31(13) . . ?
O6 Lu1 N40 67.60(13) . . ?
N8 Lu1 S1 31.52(10) . . ?
N8 Lu1 S2 104.69(10) . . ?
N8 Lu1 N16 72.19(14) . . ?
N8 Lu1 N40 129.64(13) . . ?
N16 Lu1 S1 103.68(10) . . ?
N16 Lu1 S2 103.88(10) . . ?
N16 Lu1 N40 138.05(13) . . ?
N32 Lu1 S1 108.81(10) . . ?
N32 Lu1 S2 31.41(10) . . ?
N32 Lu1 N8 128.50(14) . . ?
N32 Lu1 N16 126.91(14) . . ?
N32 Lu1 N40 71.85(14) . . ?
N40 Lu1 S1 103.29(10) . . ?
N40 Lu1 S2 103.09(10) . . ?
O1 S1 N8 100.4(2) . . ?
O1 S1 C1 106.7(2) . . ?
O2 S1 O1 114.9(2) . . ?
O2 S1 N8 117.2(2) . . ?
O2 S1 C1 107.6(2) . . ?
N8 S1 C1 109.5(2) . . ?
O4 S2 N32 99.8(2) . . ?
O4 S2 C25 108.2(2) . . ?
O5 S2 O4 114.9(2) . . ?
O5 S2 N32 117.5(2) . . ?
O5 S2 C25 107.3(2) . . ?
N32 S2 C25 108.6(2) . . ?
S1 O1 Lu1 102.83(18) . . ?
C18 O3 Lu1 123.0(3) . . ?
S2 O4 Lu1 103.03(17) . . ?
C42 O6 Lu1 121.9(3) . . ?
S1 N8 Lu1 96.41(19) . . ?
C9 N8 Lu1 141.0(3) . . ?
C9 N8 S1 122.5(4) . . ?
N17 N16 Lu1 112.5(3) . . ?
C15 N16 Lu1 134.6(4) . . ?
C15 N16 N17 112.9(4) . . ?
N16 N17 H17 116(4) . . ?
C18 N17 N16 117.1(4) . . ?
C18 N17 H17 126(4) . . ?
S2 N32 Lu1 97.13(19) . . ?
C33 N32 Lu1 140.8(3) . . ?
C33 N32 S2 122.0(3) . . ?
N41 N40 Lu1 111.4(3) . . ?
C39 N40 Lu1 135.1(3) . . ?
C39 N40 N41 113.5(4) . . ?
N40 N41 H41 110(4) . . ?
C42 N41 N40 117.4(4) . . ?
C42 N41 H41 133(4) . . ?
C2 C1 S1 117.9(4) . . ?
C2 C1 C6 121.2(5) . . ?
C6 C1 S1 120.9(4) . . ?
C1 C2 H2 120.7 . . ?
C1 C2 C3 118.6(5) . . ?
C3 C2 H2 120.7 . . ?
C2 C3 H3 119.1 . . ?
C2 C3 C4 121.8(5) . . ?
C4 C3 H3 119.1 . . ?
C3 C4 C7 121.4(5) . . ?
C5 C4 C3 117.7(5) . . ?
C5 C4 C7 120.9(5) . . ?
C4 C5 H5 118.8 . . ?
C4 C5 C6 122.4(5) . . ?
C6 C5 H5 118.8 . . ?
C1 C6 H6 120.9 . . ?
C5 C6 C1 118.3(5) . . ?
C5 C6 H6 120.9 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N8 C9 C10 124.6(5) . . ?
N8 C9 C14 118.7(5) . . ?
C10 C9 C14 116.8(5) . . ?
C9 C10 H10 119.1 . . ?
C11 C10 C9 121.8(5) . . ?
C11 C10 H10 119.1 . . ?
C10 C11 H11 119.7 . . ?
C10 C11 C12 120.6(5) . . ?
C12 C11 H11 119.7 . . ?
C11 C12 H12 120.5 . . ?
C13 C12 C11 119.1(5) . . ?
C13 C12 H12 120.5 . . ?
C12 C13 H13 119.1 . . ?
C12 C13 C14 121.8(5) . . ?
C14 C13 H13 119.1 . . ?
C9 C14 C15 125.6(5) . . ?
C13 C14 C9 120.0(5) . . ?
C13 C14 C15 114.3(5) . . ?
N16 C15 C14 127.9(5) . . ?
N16 C15 H15 116.1 . . ?
C14 C15 H15 116.1 . . ?
O3 C18 N17 119.6(5) . . ?
O3 C18 C19 122.0(5) . . ?
N17 C18 C19 118.5(5) . . ?
C20 C19 C18 123.2(5) . . ?
C24 C19 C18 118.4(5) . . ?
C24 C19 C20 118.4(5) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.2(5) . . ?
C21 C20 H20 119.9 . . ?
C20 C21 H21 120.1 . . ?
C20 C21 C22 119.8(6) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.6(6) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 H23 120.3 . . ?
C22 C23 C24 119.4(6) . . ?
C24 C23 H23 120.3 . . ?
C19 C24 H24 119.2 . . ?
C23 C24 C19 121.6(5) . . ?
C23 C24 H24 119.2 . . ?
C26 C25 S2 120.6(4) . . ?
C30 C25 S2 119.2(4) . . ?
C30 C25 C26 120.2(5) . . ?
C25 C26 H26 120.3 . . ?
C25 C26 C27 119.4(5) . . ?
C27 C26 H26 120.3 . . ?
C26 C27 H27 119.1 . . ?
C26 C27 C28 121.7(5) . . ?
C28 C27 H27 119.1 . . ?
C27 C28 C31 121.9(5) . . ?
C29 C28 C27 117.2(5) . . ?
C29 C28 C31 120.9(5) . . ?
C28 C29 H29 119.0 . . ?
C28 C29 C30 121.9(5) . . ?
C30 C29 H29 119.0 . . ?
C25 C30 C29 119.4(5) . . ?
C25 C30 H30 120.3 . . ?
C29 C30 H30 120.3 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N32 C33 C34 123.9(5) . . ?
N32 C33 C38 118.3(4) . . ?
C34 C33 C38 117.8(5) . . ?
C33 C34 H34 119.2 . . ?
C35 C34 C33 121.5(5) . . ?
C35 C34 H34 119.2 . . ?
C34 C35 H35 119.5 . . ?
C36 C35 C34 121.0(5) . . ?
C36 C35 H35 119.5 . . ?
C35 C36 H36 120.5 . . ?
C37 C36 C35 118.9(5) . . ?
C37 C36 H36 120.5 . . ?
C36 C37 H37 119.1 . . ?
C36 C37 C38 121.8(5) . . ?
C38 C37 H37 119.1 . . ?
C33 C38 C39 126.5(5) . . ?
C37 C38 C33 118.9(5) . . ?
C37 C38 C39 114.6(5) . . ?
N40 C39 C38 126.6(5) . . ?
N40 C39 H39 116.7 . . ?
C38 C39 H39 116.7 . . ?
O6 C42 N41 120.5(5) . . ?
O6 C42 C43 120.8(5) . . ?
N41 C42 C43 118.7(5) . . ?
C44 C43 C42 123.0(5) . . ?
C48 C43 C42 117.8(5) . . ?
C48 C43 C44 119.1(5) . . ?
C43 C44 H44 119.9 . . ?
C45 C44 C43 120.3(6) . . ?
C45 C44 H44 119.9 . . ?
C44 C45 H45 119.5 . . ?
C44 C45 C46 121.1(6) . . ?
C46 C45 H45 119.5 . . ?
C45 C46 H46 120.4 . . ?
C45 C46 C47 119.3(6) . . ?
C47 C46 H46 120.4 . . ?
C46 C47 H47 119.8 . . ?
C48 C47 C46 120.4(6) . . ?
C48 C47 H47 119.8 . . ?
C43 C48 C47 119.8(6) . . ?
C43 C48 H48 120.1 . . ?
C47 C48 H48 120.1 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N17 H17 Cl1 0.90(2) 2.18(3) 3.036(5) 159(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
Lu1 O3 C18 N17 -3.9(7) . . . . ?
Lu1 O3 C18 C19 176.9(3) . . . . ?
Lu1 O6 C42 N41 -7.7(6) . . . . ?
Lu1 O6 C42 C43 171.9(3) . . . . ?
Lu1 N8 C9 C10 177.8(4) . . . . ?
Lu1 N8 C9 C14 -3.6(8) . . . . ?
Lu1 N16 N17 C18 7.0(5) . . . . ?
Lu1 N16 C15 C14 -1.3(8) . . . . ?
Lu1 N32 C33 C34 172.4(4) . . . . ?
Lu1 N32 C33 C38 -8.5(8) . . . . ?
Lu1 N40 N41 C42 9.4(5) . . . . ?
Lu1 N40 C39 C38 2.8(8) . . . . ?
S1 N8 C9 C10 3.4(7) . . . . ?
S1 N8 C9 C14 -178.0(4) . . . . ?
S1 C1 C2 C3 175.8(4) . . . . ?
S1 C1 C6 C5 -177.1(4) . . . . ?
S2 N32 C33 C34 -2.4(7) . . . . ?
S2 N32 C33 C38 176.7(4) . . . . ?
S2 C25 C26 C27 -178.7(4) . . . . ?
S2 C25 C30 C29 177.5(4) . . . . ?
O1 S1 N8 Lu1 1.1(2) . . . . ?
O1 S1 N8 C9 177.5(4) . . . . ?
O1 S1 C1 C2 -88.5(4) . . . . ?
O1 S1 C1 C6 89.2(5) . . . . ?
O2 S1 O1 Lu1 125.6(2) . . . . ?
O2 S1 N8 Lu1 -124.1(2) . . . . ?
O2 S1 N8 C9 52.4(5) . . . . ?
O2 S1 C1 C2 35.3(5) . . . . ?
O2 S1 C1 C6 -147.0(4) . . . . ?
O3 C18 C19 C20 159.9(5) . . . . ?
O3 C18 C19 C24 -19.7(7) . . . . ?
O4 S2 N32 Lu1 1.5(2) . . . . ?
O4 S2 N32 C33 178.2(4) . . . . ?
O4 S2 C25 C26 81.0(5) . . . . ?
O4 S2 C25 C30 -98.4(5) . . . . ?
O5 S2 O4 Lu1 125.1(2) . . . . ?
O5 S2 N32 Lu1 -123.4(2) . . . . ?
O5 S2 N32 C33 53.3(5) . . . . ?
O5 S2 C25 C26 -154.5(4) . . . . ?
O5 S2 C25 C30 26.1(5) . . . . ?
O6 C42 C43 C44 177.7(5) . . . . ?
O6 C42 C43 C48 0.2(8) . . . . ?
N8 S1 O1 Lu1 -1.1(2) . . . . ?
N8 S1 C1 C2 163.7(4) . . . . ?
N8 S1 C1 C6 -18.6(5) . . . . ?
N8 C9 C10 C11 179.4(5) . . . . ?
N8 C9 C14 C13 179.7(5) . . . . ?
N8 C9 C14 C15 2.5(8) . . . . ?
N16 N17 C18 O3 -2.7(7) . . . . ?
N16 N17 C18 C19 176.6(4) . . . . ?
N17 N16 C15 C14 179.3(5) . . . . ?
N17 C18 C19 C20 -19.4(8) . . . . ?
N17 C18 C19 C24 161.0(5) . . . . ?
N32 S2 O4 Lu1 -1.6(2) . . . . ?
N32 S2 C25 C26 -26.5(5) . . . . ?
N32 S2 C25 C30 154.1(4) . . . . ?
N32 C33 C34 C35 -179.2(5) . . . . ?
N32 C33 C38 C37 178.9(4) . . . . ?
N32 C33 C38 C39 -2.3(8) . . . . ?
N40 N41 C42 O6 -2.1(7) . . . . ?
N40 N41 C42 C43 178.2(4) . . . . ?
N41 N40 C39 C38 -178.8(5) . . . . ?
N41 C42 C43 C44 -2.7(8) . . . . ?
N41 C42 C43 C48 179.9(5) . . . . ?
C1 S1 O1 Lu1 -115.3(2) . . . . ?
C1 S1 N8 Lu1 113.0(2) . . . . ?
C1 S1 N8 C9 -70.5(4) . . . . ?
C1 C2 C3 C4 2.2(8) . . . . ?
C2 C1 C6 C5 0.6(8) . . . . ?
C2 C3 C4 C5 -1.1(8) . . . . ?
C2 C3 C4 C7 177.6(5) . . . . ?
C3 C4 C5 C6 -0.3(8) . . . . ?
C4 C5 C6 C1 0.6(8) . . . . ?
C6 C1 C2 C3 -1.9(8) . . . . ?
C7 C4 C5 C6 -179.0(5) . . . . ?
C9 C10 C11 C12 0.1(9) . . . . ?
C9 C14 C15 N16 -0.4(9) . . . . ?
C10 C9 C14 C13 -1.6(7) . . . . ?
C10 C9 C14 C15 -178.8(5) . . . . ?
C10 C11 C12 C13 -0.1(9) . . . . ?
C11 C12 C13 C14 -0.8(9) . . . . ?
C12 C13 C14 C9 1.6(8) . . . . ?
C12 C13 C14 C15 179.1(5) . . . . ?
C13 C14 C15 N16 -177.7(5) . . . . ?
C14 C9 C10 C11 0.8(8) . . . . ?
C15 N16 N17 C18 -173.5(5) . . . . ?
C18 C19 C20 C21 -179.7(5) . . . . ?
C18 C19 C24 C23 -179.7(5) . . . . ?
C19 C20 C21 C22 -0.2(8) . . . . ?
C20 C19 C24 C23 0.7(8) . . . . ?
C20 C21 C22 C23 0.1(9) . . . . ?
C21 C22 C23 C24 0.5(9) . . . . ?
C22 C23 C24 C19 -0.8(8) . . . . ?
C24 C19 C20 C21 -0.1(8) . . . . ?
C25 S2 O4 Lu1 -115.1(2) . . . . ?
C25 S2 N32 Lu1 114.7(2) . . . . ?
C25 S2 N32 C33 -68.6(4) . . . . ?
C25 C26 C27 C28 0.2(8) . . . . ?
C26 C25 C30 C29 -1.9(8) . . . . ?
C26 C27 C28 C29 0.1(8) . . . . ?
C26 C27 C28 C31 -179.5(5) . . . . ?
C27 C28 C29 C30 -1.4(9) . . . . ?
C28 C29 C30 C25 2.3(9) . . . . ?
C30 C25 C26 C27 0.7(8) . . . . ?
C31 C28 C29 C30 178.2(5) . . . . ?
C33 C34 C35 C36 -0.8(9) . . . . ?
C33 C38 C39 N40 4.7(9) . . . . ?
C34 C33 C38 C37 -2.0(7) . . . . ?
C34 C33 C38 C39 176.8(5) . . . . ?
C34 C35 C36 C37 0.1(8) . . . . ?
C35 C36 C37 C38 -0.4(8) . . . . ?
C36 C37 C38 C33 1.4(8) . . . . ?
C36 C37 C38 C39 -177.6(5) . . . . ?
C37 C38 C39 N40 -176.5(5) . . . . ?
C38 C33 C34 C35 1.7(8) . . . . ?
C39 N40 N41 C42 -169.4(4) . . . . ?
C42 C43 C44 C45 -178.6(5) . . . . ?
C42 C43 C48 C47 177.9(5) . . . . ?
C43 C44 C45 C46 1.0(10) . . . . ?
C44 C43 C48 C47 0.4(9) . . . . ?
C44 C45 C46 C47 0.1(10) . . . . ?
C45 C46 C47 C48 -0.9(10) . . . . ?
C46 C47 C48 C43 0.7(9) . . . . ?
C48 C43 C44 C45 -1.2(9) . . . . ?

_olex2_exptl_crystal_mounting_method 'mounted on a needle'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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 1556522'
_audit_update_record             
;
2017-06-16 deposited with the CCDC.
2018-02-19 downloaded from the CCDC.
;
_audit_creation_date             2017-06-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
'ytterbium 2-(tosylamino)benzylidene-N-benzoylhydrazonate'
_chemical_formula_moiety         'C42 H35 N6 O6 S2 Yb, 2(H2 O)'
_chemical_formula_sum            'C42 H39 N6 O8 S2 Yb'
_chemical_formula_weight         992.95
_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 0.0181 0.0091 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -7.2108 4.4329 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.530(3)
_cell_length_b                   15.640(3)
_cell_length_c                   22.612(5)
_cell_angle_alpha                103.12(3)
_cell_angle_beta                 101.74(3)
_cell_angle_gamma                93.34(3)
_cell_volume                     4200.2(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    200
_cell_measurement_temperature    100
_cell_measurement_theta_max      50
_cell_measurement_theta_min      2
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.544
_exptl_absorpt_correction_T_max  0.2208
_exptl_absorpt_correction_T_min  0.0926
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.1644 before and 0.0580 after correction. The Ratio of minimum to maximum transmission is 0.4194. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1996
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 'crystallized from DMSO'
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0621
_diffrn_reflns_av_unetI/netI     0.0649
_diffrn_reflns_Laue_measured_fraction_full 0.962
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            42603
_diffrn_reflns_point_group_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        66.595
_diffrn_reflns_theta_max         66.595
_diffrn_reflns_theta_min         2.058
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'sealed tube'
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10006
_reflns_number_total             14262
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.366
_refine_diff_density_min         -0.628
_refine_diff_density_rms         0.124
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1121
_refine_ls_number_reflns         14262
_refine_ls_number_restraints     166
_refine_ls_R_factor_all          0.0927
_refine_ls_R_factor_gt           0.0621
_refine_ls_restrained_S_all      1.025
_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)+(0.0931P)²+9.2354P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1563
_refine_ls_wR_factor_ref         0.1763
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C44-C43 = C48-C43 = C48-C47 = C46-C47 = C46-C45 = C45-C44
 1.4 with sigma of 0.02
 C44'-C43 = C45'-C44' = C45'-C46' = C47'-C48' = C48'-C43
 1.4 with sigma of 0.02
 N41A-H41A = N41-H41
 0.9 with sigma of 0.02
3. Restrained planarity
 C43, C48, C47, C44, C45, C46
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C43 \\sim C48 \\sim C47 \\sim C46' \\sim C44' \\sim C45' \\sim C44 \\sim C45
\\sim C46 \\sim C47' \\sim C48': within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
5. Others
 Sof(C44')=Sof(H44')=Sof(C45')=Sof(H45')=Sof(C46')=Sof(H46')=Sof(C47')=
 Sof(H47')=Sof(C48')=Sof(H48')=1-FVAR(1)
 Sof(C44)=Sof(H44)=Sof(C45)=Sof(H45)=Sof(C46)=Sof(H46)=Sof(C47)=Sof(H47)=
 Sof(C48)=Sof(H48)=FVAR(1)
6.a Riding coordinates:
 O3W(H3WA,H3WB), O2W(H2WA,H2WB), O1W(H1WA,H1WB), O4W(H4WA,H4WB)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C10(H10), C11(H11), C12(H12), C13(H13),
 C15(H15), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C26(H26), C27(H27),
  C29(H29), C30(H30), C34(H34), C35(H35), C36(H36), C37(H37), C39(H39),
 C44'(H44'), C45'(H45'), C46'(H46'), C47'(H47'), C48'(H48'), C44(H44), C45(H45),
  C46(H46), C47(H47), C48(H48), C2A(H2A), C3A(H3A), C5A(H5A), C6A(H6A),
 C10A(H10A), C11A(H11A), C12A(H12A), C13A(H13A), C15A(H15A), C20A(H20A),
 C21A(H21A), C22A(H22A), C23A(H23A), C24A(H24A), C26A(H26A), C27A(H27A),
 C29A(H29A), C30A(H30A), C34A(H34A), C35A(H35A), C36A(H36A), C37A(H37A),
 C39A(H39A), C44A(H44A), C45A(H45A), C46A(H46A), C47A(H47A), C48A(H48A)
6.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C31(H31A,H31B,H31C), C7A(H7AA,H7AB,H7AC), C31A(H31D,H31E,H31F)
;
_atom_sites_solution_hydrogens   mixed
_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 0.34183(4) 0.73356(3) 0.65469(2) 0.05423(15) Uani 1 1 d . . . . .
S1 S 0.29437(17) 0.88731(12) 0.75177(10) 0.0527(5) Uani 1 1 d . . . . .
S2 S 0.1433(2) 0.72348(17) 0.54999(11) 0.0793(8) Uani 1 1 d . . . . .
O1 O 0.1554(5) 0.6889(4) 0.6068(3) 0.0747(19) Uani 1 1 d . . . . .
O2 O 0.0515(7) 0.7764(5) 0.5413(4) 0.102(3) Uani 1 1 d . . . . .
O3 O 0.5027(4) 0.7317(3) 0.7156(3) 0.0538(13) Uani 1 1 d . . . . .
O4 O 0.3416(5) 0.8876(3) 0.6982(3) 0.0589(15) Uani 1 1 d . . . . .
O5 O 0.1992(5) 0.9346(4) 0.7545(3) 0.0654(16) Uani 1 1 d . . . . .
O6 O 0.3700(5) 0.6018(3) 0.5925(3) 0.0608(15) Uani 1 1 d . . . . .
N8 N 0.2630(7) 0.7700(5) 0.5596(3) 0.068(2) Uani 1 1 d . . . . .
N16 N 0.4887(7) 0.8023(5) 0.6222(3) 0.069(2) Uani 1 1 d . . . . .
N17 N 0.5927(7) 0.8112(5) 0.6634(4) 0.077(2) Uani 1 1 d . . . . .
N32 N 0.2790(5) 0.7852(4) 0.7480(3) 0.0459(14) Uani 1 1 d . . . . .
N40 N 0.2951(6) 0.6058(4) 0.6932(3) 0.0534(16) Uani 1 1 d . . . . .
N41 N 0.3017(7) 0.5267(4) 0.6517(3) 0.0607(18) Uani 1 1 d D . . . .
H41 H 0.267(6) 0.480(4) 0.659(4) 0.07(3) Uiso 1 1 d D . . . .
C1 C 0.1159(11) 0.6321(7) 0.4862(5) 0.084(3) Uani 1 1 d . . . . .
C2 C 0.0106(11) 0.5891(8) 0.4644(5) 0.101(4) Uani 1 1 d . . . . .
H2 H -0.0474 0.6118 0.4824 0.122 Uiso 1 1 calc R . . . .
C3 C -0.0103(14) 0.5137(9) 0.4169(6) 0.111(5) Uani 1 1 d . . . . .
H3 H -0.0827 0.4844 0.4025 0.133 Uiso 1 1 calc R . . . .
C4 C 0.0735(13) 0.4798(8) 0.3894(6) 0.101(5) Uani 1 1 d . . . . .
C5 C 0.1788(11) 0.5238(8) 0.4094(6) 0.100(4) Uani 1 1 d . . . . .
H5 H 0.2363 0.5032 0.3902 0.120 Uiso 1 1 calc R . . . .
C6 C 0.1981(12) 0.6008(6) 0.4597(5) 0.096(4) Uani 1 1 d . . . . .
H6 H 0.2701 0.6308 0.4749 0.115 Uiso 1 1 calc R . . . .
C7 C 0.0519(15) 0.3977(8) 0.3348(6) 0.147(7) Uani 1 1 d . . . . .
H7A H 0.0137 0.3492 0.3459 0.220 Uiso 1 1 calc GR . . . .
H7B H 0.1218 0.3804 0.3256 0.220 Uiso 1 1 calc GR . . . .
H7C H 0.0064 0.4111 0.2980 0.220 Uiso 1 1 calc GR . . . .
C9 C 0.2917(9) 0.8151(5) 0.5171(4) 0.070(3) Uani 1 1 d . . . . .
C10 C 0.2172(11) 0.8300(6) 0.4657(4) 0.087(3) Uani 1 1 d . . . . .
H10 H 0.1421 0.8083 0.4581 0.105 Uiso 1 1 calc R . . . .
C11 C 0.2512(16) 0.8750(7) 0.4264(6) 0.112(5) Uani 1 1 d . . . . .
H11 H 0.1988 0.8849 0.3925 0.134 Uiso 1 1 calc R . . . .
C12 C 0.3590(15) 0.9063(8) 0.4347(5) 0.113(5) Uani 1 1 d . . . . .
H12 H 0.3813 0.9377 0.4071 0.136 Uiso 1 1 calc R . . . .
C13 C 0.4353(13) 0.8913(7) 0.4844(5) 0.102(4) Uani 1 1 d . . . . .
H13 H 0.5106 0.9106 0.4896 0.122 Uiso 1 1 calc R . . . .
C14 C 0.4025(10) 0.8480(6) 0.5270(4) 0.081(3) Uani 1 1 d . . . . .
C15 C 0.4921(10) 0.8408(6) 0.5771(5) 0.082(3) Uani 1 1 d . . . . .
H15 H 0.5621 0.8677 0.5770 0.098 Uiso 1 1 calc R . . . .
C18 C 0.5888(7) 0.7705(6) 0.7080(4) 0.060(2) Uani 1 1 d . . . . .
C19 C 0.6948(8) 0.7700(6) 0.7524(4) 0.068(3) Uani 1 1 d . . . . .
C20 C 0.6928(7) 0.7358(6) 0.8037(5) 0.066(2) Uani 1 1 d . . . . .
H20 H 0.6244 0.7134 0.8093 0.080 Uiso 1 1 calc R . . . .
C21 C 0.7868(9) 0.7335(7) 0.8467(5) 0.084(3) Uani 1 1 d . . . . .
H21 H 0.7830 0.7116 0.8822 0.101 Uiso 1 1 calc R . . . .
C22 C 0.8880(10) 0.7635(9) 0.8376(7) 0.101(4) Uani 1 1 d . . . . .
H22 H 0.9542 0.7606 0.8660 0.121 Uiso 1 1 calc R . . . .
C23 C 0.8900(10) 0.7973(11) 0.7867(7) 0.127(6) Uani 1 1 d . . . . .
H23 H 0.9586 0.8173 0.7800 0.152 Uiso 1 1 calc R . . . .
C24 C 0.7944(9) 0.8030(9) 0.7449(6) 0.110(5) Uani 1 1 d . . . . .
H24 H 0.7974 0.8295 0.7114 0.132 Uiso 1 1 calc R . . . .
C25 C 0.3943(6) 0.9385(5) 0.8205(4) 0.0499(19) Uani 1 1 d . . . . .
C26 C 0.4817(7) 0.8935(5) 0.8423(4) 0.054(2) Uani 1 1 d . . . . .
H26 H 0.4887 0.8357 0.8199 0.065 Uiso 1 1 calc R . . . .
C27 C 0.5575(7) 0.9336(5) 0.8964(4) 0.057(2) Uani 1 1 d . . . . .
H27 H 0.6179 0.9037 0.9103 0.068 Uiso 1 1 calc R . . . .
C28 C 0.5466(7) 1.0181(6) 0.9311(4) 0.056(2) Uani 1 1 d . . . . .
C29 C 0.4583(7) 1.0617(5) 0.9090(4) 0.055(2) Uani 1 1 d . . . . .
H29 H 0.4505 1.1191 0.9319 0.066 Uiso 1 1 calc R . . . .
C30 C 0.3811(7) 1.0227(5) 0.8536(4) 0.0503(19) Uani 1 1 d . . . . .
H30 H 0.3213 1.0527 0.8391 0.060 Uiso 1 1 calc R . . . .
C31 C 0.6311(7) 1.0619(6) 0.9891(4) 0.069(3) Uani 1 1 d . . . . .
H31A H 0.6997 1.0781 0.9779 0.103 Uiso 1 1 calc GR . . . .
H31B H 0.6439 1.0211 1.0162 0.103 Uiso 1 1 calc GR . . . .
H31C H 0.6047 1.1152 1.0110 0.103 Uiso 1 1 calc GR . . . .
C33 C 0.2458(6) 0.7542(5) 0.7952(3) 0.0455(17) Uani 1 1 d . . . . .
C34 C 0.2146(7) 0.8081(5) 0.8463(4) 0.056(2) Uani 1 1 d . . . . .
H34 H 0.2128 0.8693 0.8482 0.068 Uiso 1 1 calc R . . . .
C35 C 0.1866(6) 0.7762(6) 0.8938(4) 0.057(2) Uani 1 1 d . . . . .
H35 H 0.1658 0.8149 0.9274 0.069 Uiso 1 1 calc R . . . .
C36 C 0.1889(7) 0.6866(6) 0.8922(4) 0.062(2) Uani 1 1 d . . . . .
H36 H 0.1716 0.6640 0.9251 0.075 Uiso 1 1 calc R . . . .
C37 C 0.2166(7) 0.6316(6) 0.8424(4) 0.061(2) Uani 1 1 d . . . . .
H37 H 0.2173 0.5706 0.8413 0.074 Uiso 1 1 calc R . . . .
C38 C 0.2440(7) 0.6624(5) 0.7931(4) 0.0507(19) Uani 1 1 d . . . . .
C39 C 0.2684(7) 0.5952(5) 0.7437(4) 0.058(2) Uani 1 1 d . . . . .
H39 H 0.2643 0.5366 0.7489 0.069 Uiso 1 1 calc R . . . .
C42 C 0.3389(8) 0.5296(5) 0.6014(4) 0.062(2) Uani 1 1 d . . . . .
C43 C 0.3374(9) 0.4444(6) 0.5553(5) 0.084(2) Uani 1 1 d D U . . .
C44' C 0.2635(16) 0.3707(9) 0.5477(8) 0.092(3) Uani 0.671(11) 1 d D U P A 1
H44' H 0.2180 0.3704 0.5765 0.110 Uiso 0.671(11) 1 calc R . P A 1
C45' C 0.2557(16) 0.2969(10) 0.4980(7) 0.093(3) Uani 0.671(11) 1 d D U P A 1
H45' H 0.2129 0.2439 0.4964 0.111 Uiso 0.671(11) 1 calc R . P A 1
C46' C 0.3094(15) 0.3010(11) 0.4518(8) 0.087(3) Uani 0.671(11) 1 d D U P A 1
H46' H 0.3013 0.2516 0.4173 0.105 Uiso 0.671(11) 1 calc R . P A 1
C47' C 0.3762(16) 0.3772(10) 0.4548(8) 0.086(3) Uani 0.671(11) 1 d D U P A 1
H47' H 0.4154 0.3798 0.4233 0.103 Uiso 0.671(11) 1 calc R . P A 1
C48' C 0.3838(15) 0.4499(11) 0.5058(7) 0.081(3) Uani 0.671(11) 1 d D U P A 1
H48' H 0.4220 0.5043 0.5062 0.097 Uiso 0.671(11) 1 calc R . P A 1
C44 C 0.348(3) 0.3660(13) 0.5788(14) 0.092(4) Uani 0.329(11) 1 d D U P A 2
H44 H 0.3563 0.3737 0.6224 0.110 Uiso 0.329(11) 1 calc R . P A 2
C45 C 0.348(3) 0.2790(17) 0.5434(14) 0.093(4) Uani 0.329(11) 1 d D U P A 2
H45 H 0.3544 0.2292 0.5608 0.112 Uiso 0.329(11) 1 calc R . P A 2
C46 C 0.339(3) 0.274(2) 0.4806(14) 0.092(4) Uani 0.329(11) 1 d D U P A 2
H46 H 0.3253 0.2183 0.4518 0.111 Uiso 0.329(11) 1 calc R . P A 2
C47 C 0.348(3) 0.3509(19) 0.4590(16) 0.089(3) Uani 0.329(11) 1 d D U P A 2
H47 H 0.3585 0.3454 0.4179 0.106 Uiso 0.329(11) 1 calc R . P A 2
C48 C 0.343(2) 0.435(2) 0.4955(9) 0.085(4) Uani 0.329(11) 1 d D U P A 2
H48 H 0.3445 0.4848 0.4782 0.103 Uiso 0.329(11) 1 calc R . P A 2
Yb02 Yb 0.36362(3) 0.29707(2) 0.81005(2) 0.04715(14) Uani 1 1 d . . . . .
S1A S 0.51285(19) 0.43869(13) 0.78556(10) 0.0600(5) Uani 1 1 d . . . . .
S004 S 0.16864(17) 0.33623(12) 0.72047(9) 0.0502(5) Uani 1 1 d . . . . .
O1A O 0.4835(5) 0.3447(3) 0.7517(2) 0.0560(14) Uani 1 1 d . . . . .
O2A O 0.4832(6) 0.5011(4) 0.7489(3) 0.0766(18) Uani 1 1 d . . . . .
O3A O 0.2627(4) 0.2044(3) 0.8418(2) 0.0508(13) Uani 1 1 d . . . . .
O4A O 0.2222(4) 0.3856(3) 0.7840(3) 0.0538(13) Uani 1 1 d . . . . .
O5A O 0.1649(5) 0.3870(3) 0.6741(3) 0.0573(14) Uani 1 1 d . . . . .
O6A O 0.5199(4) 0.2507(3) 0.8614(2) 0.0503(12) Uani 1 1 d . . . . .
N8A N 0.4591(6) 0.4418(4) 0.8423(3) 0.0526(16) Uani 1 1 d . . . . .
N16A N 0.3286(5) 0.3612(4) 0.9110(3) 0.0463(15) Uani 1 1 d . . . . .
N17A N 0.2716(5) 0.3031(4) 0.9368(3) 0.0490(15) Uani 1 1 d . . . . .
N32A N 0.2353(5) 0.2531(4) 0.7121(3) 0.0504(16) Uani 1 1 d . . . . .
N40A N 0.4136(5) 0.1586(4) 0.7509(3) 0.0449(14) Uani 1 1 d . . . . .
N41A N 0.5133(6) 0.1341(4) 0.7814(3) 0.0510(16) Uani 1 1 d D . . . .
H41A H 0.536(8) 0.083(4) 0.763(4) 0.08(3) Uiso 1 1 d D . . . .
C1A C 0.6561(8) 0.4543(5) 0.8122(5) 0.066(3) Uani 1 1 d . . . . .
C2A C 0.7214(10) 0.4963(7) 0.7822(5) 0.088(3) Uani 1 1 d . . . . .
H2A H 0.6903 0.5195 0.7480 0.106 Uiso 1 1 calc R . . . .
C3A C 0.8387(11) 0.5033(7) 0.8051(7) 0.107(5) Uani 1 1 d . . . . .
H3A H 0.8854 0.5322 0.7856 0.129 Uiso 1 1 calc R . . . .
C4A C 0.8851(11) 0.4691(8) 0.8546(7) 0.095(4) Uani 1 1 d . . . . .
C5A C 0.8202(10) 0.4323(8) 0.8828(6) 0.097(4) Uani 1 1 d . . . . .
H5A H 0.8512 0.4110 0.9180 0.117 Uiso 1 1 calc R . . . .
C6A C 0.7038(9) 0.4235(8) 0.8616(6) 0.087(3) Uani 1 1 d . . . . .
H6A H 0.6589 0.3955 0.8824 0.105 Uiso 1 1 calc R . . . .
C7A C 1.0100(10) 0.4773(10) 0.8753(8) 0.148(7) Uani 1 1 d . . . . .
H7AA H 1.0428 0.4821 0.8402 0.221 Uiso 1 1 calc GR . . . .
H7AB H 1.0321 0.4250 0.8896 0.221 Uiso 1 1 calc GR . . . .
H7AC H 1.0353 0.5302 0.9095 0.221 Uiso 1 1 calc GR . . . .
C9A C 0.4574(7) 0.5209(5) 0.8873(4) 0.0509(19) Uani 1 1 d . . . . .
C10A C 0.5070(8) 0.6027(5) 0.8857(4) 0.063(2) Uani 1 1 d . . . . .
H10A H 0.5417 0.6060 0.8524 0.076 Uiso 1 1 calc R . . . .
C11A C 0.5071(7) 0.6786(6) 0.9309(4) 0.064(2) Uani 1 1 d . . . . .
H11A H 0.5420 0.7330 0.9286 0.077 Uiso 1 1 calc R . . . .
C12A C 0.4570(7) 0.6760(5) 0.9792(4) 0.060(2) Uani 1 1 d . . . . .
H12A H 0.4559 0.7283 1.0101 0.071 Uiso 1 1 calc R . . . .
C13A C 0.4086(7) 0.5968(5) 0.9822(4) 0.057(2) Uani 1 1 d . . . . .
H13A H 0.3761 0.5948 1.0164 0.068 Uiso 1 1 calc R . . . .
C14A C 0.4051(7) 0.5185(5) 0.9365(4) 0.0504(19) Uani 1 1 d . . . . .
C15A C 0.3493(7) 0.4388(5) 0.9465(4) 0.0497(18) Uani 1 1 d . . . . .
H15A H 0.3257 0.4466 0.9845 0.060 Uiso 1 1 calc R . . . .
C18A C 0.2455(6) 0.2256(5) 0.8979(4) 0.0468(18) Uani 1 1 d . . . . .
C19A C 0.1900(6) 0.1542(5) 0.9192(4) 0.0498(18) Uani 1 1 d . . . . .
C20A C 0.1350(7) 0.0800(5) 0.8753(4) 0.057(2) Uani 1 1 d . . . . .
H20A H 0.1276 0.0765 0.8322 0.069 Uiso 1 1 calc R . . . .
C21A C 0.0899(7) 0.0095(5) 0.8951(5) 0.063(2) Uani 1 1 d . . . . .
H21A H 0.0510 -0.0413 0.8652 0.076 Uiso 1 1 calc R . . . .
C22A C 0.1022(7) 0.0141(6) 0.9574(5) 0.065(2) Uani 1 1 d . . . . .
H22A H 0.0730 -0.0339 0.9706 0.078 Uiso 1 1 calc R . . . .
C23A C 0.1573(7) 0.0891(6) 1.0013(5) 0.064(2) Uani 1 1 d . . . . .
H23A H 0.1650 0.0924 1.0444 0.077 Uiso 1 1 calc R . . . .
C24A C 0.2007(7) 0.1584(6) 0.9823(4) 0.057(2) Uani 1 1 d . . . . .
H24A H 0.2382 0.2094 1.0124 0.068 Uiso 1 1 calc R . . . .
C25A C 0.0334(7) 0.3054(5) 0.7213(4) 0.0528(19) Uani 1 1 d . . . . .
C26A C 0.0118(8) 0.2540(6) 0.7619(4) 0.066(2) Uani 1 1 d . . . . .
H26A H 0.0700 0.2344 0.7878 0.079 Uiso 1 1 calc R . . . .
C27A C -0.0951(8) 0.2329(7) 0.7634(5) 0.069(2) Uani 1 1 d . . . . .
H27A H -0.1104 0.1987 0.7910 0.083 Uiso 1 1 calc R . . . .
C28A C -0.1823(7) 0.2601(6) 0.7254(4) 0.059(2) Uani 1 1 d . . . . .
C29A C -0.1589(7) 0.3111(5) 0.6858(4) 0.059(2) Uani 1 1 d . . . . .
H29A H -0.2169 0.3310 0.6600 0.070 Uiso 1 1 calc R . . . .
C30A C -0.0526(7) 0.3329(5) 0.6838(4) 0.055(2) Uani 1 1 d . . . . .
H30A H -0.0376 0.3675 0.6564 0.066 Uiso 1 1 calc R . . . .
C31A C -0.2999(8) 0.2340(7) 0.7269(5) 0.075(3) Uani 1 1 d . . . . .
H31D H -0.3135 0.2623 0.7677 0.113 Uiso 1 1 calc GR . . . .
H31E H -0.3126 0.1697 0.7199 0.113 Uiso 1 1 calc GR . . . .
H31F H -0.3497 0.2532 0.6942 0.113 Uiso 1 1 calc GR . . . .
C33A C 0.2108(6) 0.1857(5) 0.6573(4) 0.0501(19) Uani 1 1 d . . . . .
C34A C 0.1264(7) 0.1854(5) 0.6061(4) 0.059(2) Uani 1 1 d . . . . .
H34A H 0.0849 0.2345 0.6073 0.071 Uiso 1 1 calc R . . . .
C35A C 0.1016(8) 0.1148(6) 0.5533(5) 0.075(3) Uani 1 1 d . . . . .
H35A H 0.0430 0.1161 0.5196 0.090 Uiso 1 1 calc R . . . .
C36A C 0.1610(9) 0.0438(7) 0.5496(5) 0.090(3) Uani 1 1 d . . . . .
H36A H 0.1433 -0.0045 0.5140 0.108 Uiso 1 1 calc R . . . .
C37A C 0.2474(8) 0.0436(6) 0.5988(5) 0.075(3) Uani 1 1 d . . . . .
H37A H 0.2897 -0.0050 0.5958 0.091 Uiso 1 1 calc R . . . .
C38A C 0.2746(7) 0.1131(5) 0.6534(4) 0.058(2) Uani 1 1 d . . . . .
C39A C 0.3693(7) 0.1047(5) 0.6979(4) 0.056(2) Uani 1 1 d . . . . .
H39A H 0.4044 0.0529 0.6873 0.068 Uiso 1 1 calc R . . . .
C42A C 0.5631(7) 0.1859(5) 0.8367(4) 0.0487(18) Uani 1 1 d . . . . .
C43A C 0.6744(7) 0.1665(6) 0.8671(4) 0.056(2) Uani 1 1 d . . . . .
C44A C 0.7161(8) 0.0860(6) 0.8478(4) 0.063(2) Uani 1 1 d . . . . .
H44A H 0.6723 0.0393 0.8161 0.076 Uiso 1 1 calc R . . . .
C45A C 0.8221(8) 0.0759(7) 0.8755(5) 0.070(2) Uani 1 1 d . . . . .
H45A H 0.8509 0.0216 0.8625 0.084 Uiso 1 1 calc R . . . .
C46A C 0.8875(8) 0.1432(6) 0.9220(4) 0.064(2) Uani 1 1 d . . . . .
H46A H 0.9611 0.1361 0.9395 0.076 Uiso 1 1 calc R . . . .
C47A C 0.8434(8) 0.2207(7) 0.9424(4) 0.066(2) Uani 1 1 d . . . . .
H47A H 0.8863 0.2666 0.9750 0.079 Uiso 1 1 calc R . . . .
C48A C 0.7371(8) 0.2318(6) 0.9155(4) 0.065(2) Uani 1 1 d . . . . .
H48A H 0.7071 0.2847 0.9306 0.078 Uiso 1 1 calc R . . . .
O3W O 0.6093(7) 1.0054(4) 0.7018(3) 0.098(2) Uani 1 1 d . . . . .
H3WA H 0.6041 0.9460 0.6902 0.118 Uiso 1 1 d R . . . .
H3WB H 0.6804 1.0085 0.6998 0.118 Uiso 1 1 d R . . . .
O2W O -0.0120(8) 0.8938(9) 0.6596(5) 0.167(5) Uani 1 1 d . . . . .
H2WA H 0.0517 0.9061 0.6883 0.201 Uiso 1 1 d R . . . .
H2WB H 0.0063 0.8604 0.6259 0.201 Uiso 1 1 d R . . . .
O1W O -0.1063(12) 0.6359(9) 0.9880(7) 0.197(6) Uani 1 1 d . . . . .
H1WA H -0.1548 0.6546 1.0111 0.236 Uiso 1 1 d R . . . .
H1WB H -0.1368 0.5854 0.9601 0.236 Uiso 1 1 d R . . . .
O4W O 0.8453(11) 1.0145(9) 0.6941(7) 0.184(5) Uani 1 1 d . . . . .
H4WA H 0.8904 0.9743 0.6825 0.221 Uiso 1 1 d R . . . .
H4WB H 0.8819 1.0689 0.7095 0.221 Uiso 1 1 d R . . . .


_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 O1 2.357(6) . ?
Yb1 O3 2.203(5) . ?
Yb1 O4 2.386(5) . ?
Yb1 O6 2.306(6) . ?
Yb1 N8 2.384(6) . ?
Yb1 N16 2.401(7) . ?
Yb1 N32 2.387(6) . ?
Yb1 N40 2.441(6) . ?
S1 O4 1.452(6) . ?
S1 O5 1.444(6) . ?
S1 N32 1.579(6) . ?
S1 C25 1.775(8) . ?
S2 O1 1.486(6) . ?
S2 O2 1.462(8) . ?
S2 N8 1.579(8) . ?
S2 C1 1.745(12) . ?
O3 C18 1.269(9) . ?
O6 C42 1.246(9) . ?
N8 C9 1.404(11) . ?
N16 N17 1.419(11) . ?
N16 C15 1.302(11) . ?
N17 C18 1.316(11) . ?
N32 C33 1.393(10) . ?
N40 N41 1.391(9) . ?
N40 C39 1.295(10) . ?
N41 H41 0.89(2) . ?
N41 C42 1.322(11) . ?
C1 C2 1.385(15) . ?
C1 C6 1.356(17) . ?
C2 H2 0.9500 . ?
C2 C3 1.375(18) . ?
C3 H3 0.9500 . ?
C3 C4 1.40(2) . ?
C4 C5 1.390(17) . ?
C4 C7 1.532(17) . ?
C5 H5 0.9500 . ?
C5 C6 1.426(16) . ?
C6 H6 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C9 C10 1.409(13) . ?
C9 C14 1.407(15) . ?
C10 H10 0.9500 . ?
C10 C11 1.368(16) . ?
C11 H11 0.9500 . ?
C11 C12 1.37(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.393(18) . ?
C13 H13 0.9500 . ?
C13 C14 1.407(13) . ?
C14 C15 1.454(15) . ?
C15 H15 0.9500 . ?
C18 C19 1.495(13) . ?
C19 C20 1.387(13) . ?
C19 C24 1.379(13) . ?
C20 H20 0.9500 . ?
C20 C21 1.374(13) . ?
C21 H21 0.9500 . ?
C21 C22 1.398(17) . ?
C22 H22 0.9500 . ?
C22 C23 1.37(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.39(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.401(11) . ?
C25 C30 1.397(11) . ?
C26 H26 0.9500 . ?
C26 C27 1.378(11) . ?
C27 H27 0.9500 . ?
C27 C28 1.405(12) . ?
C28 C29 1.400(12) . ?
C28 C31 1.501(11) . ?
C29 H29 0.9500 . ?
C29 C30 1.402(11) . ?
C30 H30 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C33 C34 1.405(11) . ?
C33 C38 1.424(10) . ?
C34 H34 0.9500 . ?
C34 C35 1.379(12) . ?
C35 H35 0.9500 . ?
C35 C36 1.395(12) . ?
C36 H36 0.9500 . ?
C36 C37 1.370(12) . ?
C37 H37 0.9500 . ?
C37 C38 1.405(11) . ?
C38 C39 1.446(11) . ?
C39 H39 0.9500 . ?
C42 C43 1.490(13) . ?
C43 C44' 1.392(13) . ?
C43 C48' 1.379(14) . ?
C43 C44 1.446(18) . ?
C43 C48 1.346(19) . ?
C44' H44' 0.9500 . ?
C44' C45' 1.400(15) . ?
C45' H45' 0.9500 . ?
C45' C46' 1.363(15) . ?
C46' H46' 0.9500 . ?
C46' C47' 1.40(2) . ?
C47' H47' 0.9500 . ?
C47' C48' 1.407(15) . ?
C48' H48' 0.9500 . ?
C44 H44 0.9500 . ?
C44 C45 1.413(19) . ?
C45 H45 0.9500 . ?
C45 C46 1.385(19) . ?
C46 H46 0.9500 . ?
C46 C47 1.399(19) . ?
C47 H47 0.9500 . ?
C47 C48 1.395(19) . ?
C48 H48 0.9500 . ?
Yb02 O1A 2.382(5) . ?
Yb02 O3A 2.202(5) . ?
Yb02 O4A 2.374(5) . ?
Yb02 O6A 2.309(5) . ?
Yb02 N8A 2.380(6) . ?
Yb02 N16A 2.414(6) . ?
Yb02 N32A 2.386(7) . ?
Yb02 N40A 2.461(6) . ?
S1A O1A 1.481(6) . ?
S1A O2A 1.437(7) . ?
S1A N8A 1.559(7) . ?
S1A C1A 1.756(10) . ?
S004 O4A 1.468(6) . ?
S004 O5A 1.447(5) . ?
S004 N32A 1.582(7) . ?
S004 C25A 1.740(9) . ?
O3A C18A 1.300(9) . ?
O6A C42A 1.249(9) . ?
N8A C9A 1.417(10) . ?
N16A N17A 1.419(8) . ?
N16A C15A 1.274(10) . ?
N17A C18A 1.305(10) . ?
N32A C33A 1.398(10) . ?
N40A N41A 1.418(9) . ?
N40A C39A 1.291(10) . ?
N41A H41A 0.90(2) . ?
N41A C42A 1.331(10) . ?
C1A C2A 1.389(13) . ?
C1A C6A 1.357(15) . ?
C2A H2A 0.9500 . ?
C2A C3A 1.444(18) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.387(19) . ?
C4A C5A 1.312(16) . ?
C4A C7A 1.530(18) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.427(15) . ?
C6A H6A 0.9500 . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C9A C10A 1.400(11) . ?
C9A C14A 1.407(11) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.380(12) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.373(12) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.368(11) . ?
C13A H13A 0.9500 . ?
C13A C14A 1.405(11) . ?
C14A C15A 1.478(10) . ?
C15A H15A 0.9500 . ?
C18A C19A 1.501(10) . ?
C19A C20A 1.382(11) . ?
C19A C24A 1.392(11) . ?
C20A H20A 0.9500 . ?
C20A C21A 1.411(11) . ?
C21A H21A 0.9500 . ?
C21A C22A 1.369(13) . ?
C22A H22A 0.9500 . ?
C22A C23A 1.391(13) . ?
C23A H23A 0.9500 . ?
C23A C24A 1.375(11) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.405(11) . ?
C25A C30A 1.383(11) . ?
C26A H26A 0.9500 . ?
C26A C27A 1.370(12) . ?
C27A H27A 0.9500 . ?
C27A C28A 1.397(13) . ?
C28A C29A 1.388(12) . ?
C28A C31A 1.515(12) . ?
C29A H29A 0.9500 . ?
C29A C30A 1.367(12) . ?
C30A H30A 0.9500 . ?
C31A H31D 0.9800 . ?
C31A H31E 0.9800 . ?
C31A H31F 0.9800 . ?
C33A C34A 1.400(12) . ?
C33A C38A 1.424(11) . ?
C34A H34A 0.9500 . ?
C34A C35A 1.397(12) . ?
C35A H35A 0.9500 . ?
C35A C36A 1.368(14) . ?
C36A H36A 0.9500 . ?
C36A C37A 1.387(14) . ?
C37A H37A 0.9500 . ?
C37A C38A 1.413(12) . ?
C38A C39A 1.425(12) . ?
C39A H39A 0.9500 . ?
C42A C43A 1.504(12) . ?
C43A C44A 1.403(12) . ?
C43A C48A 1.382(12) . ?
C44A H44A 0.9500 . ?
C44A C45A 1.384(13) . ?
C45A H45A 0.9500 . ?
C45A C46A 1.390(13) . ?
C46A H46A 0.9500 . ?
C46A C47A 1.384(13) . ?
C47A H47A 0.9500 . ?
C47A C48A 1.384(13) . ?
C48A H48A 0.9500 . ?
O3W H3WA 0.9001 . ?
O3W H3WB 0.9002 . ?
O2W H2WA 0.8999 . ?
O2W H2WB 0.8999 . ?
O1W H1WA 0.8997 . ?
O1W H1WB 0.9000 . ?
O4W H4WA 0.9001 . ?
O4W H4WB 0.9001 . ?

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
O1 Yb1 O4 102.3(2) . . ?
O1 Yb1 N8 59.7(2) . . ?
O1 Yb1 N16 132.6(2) . . ?
O1 Yb1 N32 85.6(2) . . ?
O1 Yb1 N40 75.4(2) . . ?
O3 Yb1 O1 157.34(19) . . ?
O3 Yb1 O4 91.7(2) . . ?
O3 Yb1 O6 87.9(2) . . ?
O3 Yb1 N8 140.8(2) . . ?
O3 Yb1 N16 67.9(2) . . ?
O3 Yb1 N32 86.6(2) . . ?
O3 Yb1 N40 82.0(2) . . ?
O4 Yb1 N16 75.9(2) . . ?
O4 Yb1 N32 58.7(2) . . ?
O4 Yb1 N40 130.5(2) . . ?
O6 Yb1 O1 84.2(2) . . ?
O6 Yb1 O4 162.2(2) . . ?
O6 Yb1 N8 85.6(2) . . ?
O6 Yb1 N16 87.4(2) . . ?
O6 Yb1 N32 138.94(19) . . ?
O6 Yb1 N40 67.0(2) . . ?
N8 Yb1 O4 83.5(2) . . ?
N8 Yb1 N16 73.2(3) . . ?
N8 Yb1 N32 122.1(3) . . ?
N8 Yb1 N40 129.5(2) . . ?
N16 Yb1 N40 141.3(3) . . ?
N32 Yb1 N16 127.1(2) . . ?
N32 Yb1 N40 71.9(2) . . ?
O4 S1 Yb1 50.1(2) . . ?
O4 S1 N32 101.0(3) . . ?
O4 S1 C25 108.7(4) . . ?
O5 S1 Yb1 132.2(2) . . ?
O5 S1 O4 115.4(4) . . ?
O5 S1 N32 117.2(3) . . ?
O5 S1 C25 106.2(4) . . ?
N32 S1 Yb1 51.0(2) . . ?
N32 S1 C25 108.0(3) . . ?
C25 S1 Yb1 121.5(3) . . ?
O1 S2 Yb1 49.5(2) . . ?
O1 S2 N8 100.6(4) . . ?
O1 S2 C1 106.9(4) . . ?
O2 S2 Yb1 134.1(3) . . ?
O2 S2 O1 113.8(5) . . ?
O2 S2 N8 118.1(4) . . ?
O2 S2 C1 106.6(5) . . ?
N8 S2 Yb1 51.1(2) . . ?
N8 S2 C1 110.5(6) . . ?
C1 S2 Yb1 119.0(4) . . ?
S2 O1 Yb1 101.9(3) . . ?
C18 O3 Yb1 120.8(5) . . ?
S1 O4 Yb1 102.1(3) . . ?
C42 O6 Yb1 121.3(6) . . ?
S2 N8 Yb1 97.9(3) . . ?
C9 N8 Yb1 140.3(6) . . ?
C9 N8 S2 121.8(6) . . ?
N17 N16 Yb1 114.4(5) . . ?
C15 N16 Yb1 133.3(8) . . ?
C15 N16 N17 112.0(8) . . ?
C18 N17 N16 111.4(7) . . ?
S1 N32 Yb1 98.1(3) . . ?
C33 N32 Yb1 140.7(5) . . ?
C33 N32 S1 120.9(5) . . ?
N41 N40 Yb1 111.8(4) . . ?
C39 N40 Yb1 134.7(5) . . ?
C39 N40 N41 113.4(6) . . ?
N40 N41 H41 114(6) . . ?
C42 N41 N40 118.7(6) . . ?
C42 N41 H41 126(6) . . ?
C2 C1 S2 119.8(12) . . ?
C6 C1 S2 120.2(9) . . ?
C6 C1 C2 119.9(12) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.2(15) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.8(13) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 C7 122.0(14) . . ?
C5 C4 C3 119.6(13) . . ?
C5 C4 C7 118.3(16) . . ?
C4 C5 H5 120.9 . . ?
C4 C5 C6 118.1(15) . . ?
C6 C5 H5 120.9 . . ?
C1 C6 C5 121.3(12) . . ?
C1 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N8 C9 C10 124.5(10) . . ?
N8 C9 C14 117.5(8) . . ?
C14 C9 C10 118.1(9) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 C9 121.2(13) . . ?
C11 C10 H10 119.4 . . ?
C10 C11 H11 119.2 . . ?
C10 C11 C12 121.6(13) . . ?
C12 C11 H11 119.2 . . ?
C11 C12 H12 120.6 . . ?
C11 C12 C13 118.8(12) . . ?
C13 C12 H12 120.6 . . ?
C12 C13 H13 119.5 . . ?
C12 C13 C14 121.1(13) . . ?
C14 C13 H13 119.5 . . ?
C9 C14 C13 119.3(10) . . ?
C9 C14 C15 127.1(8) . . ?
C13 C14 C15 113.7(11) . . ?
N16 C15 C14 128.2(10) . . ?
N16 C15 H15 115.9 . . ?
C14 C15 H15 115.9 . . ?
O3 C18 Yb1 38.3(4) . . ?
O3 C18 N17 125.0(8) . . ?
O3 C18 C19 118.3(8) . . ?
N17 C18 Yb1 86.7(6) . . ?
N17 C18 C19 116.8(8) . . ?
C19 C18 Yb1 156.5(6) . . ?
C20 C19 C18 118.6(8) . . ?
C24 C19 C18 122.8(10) . . ?
C24 C19 C20 118.6(10) . . ?
C19 C20 H20 119.0 . . ?
C21 C20 C19 121.9(10) . . ?
C21 C20 H20 119.0 . . ?
C20 C21 H21 120.3 . . ?
C20 C21 C22 119.3(12) . . ?
C22 C21 H21 120.3 . . ?
C21 C22 H22 120.6 . . ?
C23 C22 C21 118.7(11) . . ?
C23 C22 H22 120.6 . . ?
C22 C23 H23 119.2 . . ?
C22 C23 C24 121.6(12) . . ?
C24 C23 H23 119.2 . . ?
C19 C24 C23 119.7(13) . . ?
C19 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C26 C25 S1 120.5(6) . . ?
C30 C25 S1 118.5(6) . . ?
C30 C25 C26 120.9(7) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 C25 119.8(8) . . ?
C27 C26 H26 120.1 . . ?
C26 C27 H27 119.6 . . ?
C26 C27 C28 120.9(8) . . ?
C28 C27 H27 119.6 . . ?
C27 C28 C31 120.4(8) . . ?
C29 C28 C27 118.6(7) . . ?
C29 C28 C31 120.9(8) . . ?
C28 C29 H29 119.3 . . ?
C28 C29 C30 121.4(8) . . ?
C30 C29 H29 119.3 . . ?
C25 C30 C29 118.4(8) . . ?
C25 C30 H30 120.8 . . ?
C29 C30 H30 120.8 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N32 C33 C34 124.3(7) . . ?
N32 C33 C38 119.0(7) . . ?
C34 C33 C38 116.7(7) . . ?
C33 C34 H34 118.5 . . ?
C35 C34 C33 123.0(8) . . ?
C35 C34 H34 118.5 . . ?
C34 C35 H35 120.2 . . ?
C34 C35 C36 119.6(8) . . ?
C36 C35 H35 120.2 . . ?
C35 C36 H36 120.5 . . ?
C37 C36 C35 119.1(8) . . ?
C37 C36 H36 120.5 . . ?
C36 C37 H37 118.8 . . ?
C36 C37 C38 122.3(8) . . ?
C38 C37 H37 118.8 . . ?
C33 C38 C39 125.7(7) . . ?
C37 C38 C33 119.2(8) . . ?
C37 C38 C39 115.0(7) . . ?
N40 C39 C38 127.4(7) . . ?
N40 C39 H39 116.3 . . ?
C38 C39 H39 116.3 . . ?
O6 C42 Yb1 38.9(4) . . ?
O6 C42 N41 120.3(8) . . ?
O6 C42 C43 122.0(8) . . ?
N41 C42 Yb1 81.8(5) . . ?
N41 C42 C43 117.7(7) . . ?
C43 C42 Yb1 159.0(6) . . ?
C44' C43 C42 123.3(10) . . ?
C48' C43 C42 115.6(9) . . ?
C48' C43 C44' 117.3(11) . . ?
C44 C43 C42 117.3(13) . . ?
C48 C43 C42 126.1(17) . . ?
C48 C43 C44 116(2) . . ?
C43 C44' H44' 119.7 . . ?
C43 C44' C45' 120.6(13) . . ?
C45' C44' H44' 119.7 . . ?
C44' C45' H45' 120.0 . . ?
C46' C45' C44' 120.1(14) . . ?
C46' C45' H45' 120.0 . . ?
C45' C46' H46' 119.7 . . ?
C45' C46' C47' 120.7(15) . . ?
C47' C46' H46' 119.7 . . ?
C46' C47' H47' 121.0 . . ?
C46' C47' C48' 118.0(15) . . ?
C48' C47' H47' 121.0 . . ?
C43 C48' C47' 121.9(13) . . ?
C43 C48' H48' 119.0 . . ?
C47' C48' H48' 119.0 . . ?
C43 C44 H44 116.7 . . ?
C45 C44 C43 127(3) . . ?
C45 C44 H44 116.7 . . ?
C44 C45 H45 123.7 . . ?
C46 C45 C44 113(3) . . ?
C46 C45 H45 123.7 . . ?
C45 C46 H46 119.4 . . ?
C45 C46 C47 121(3) . . ?
C47 C46 H46 119.4 . . ?
C46 C47 H47 118.7 . . ?
C48 C47 C46 123(3) . . ?
C48 C47 H47 118.7 . . ?
C43 C48 C47 119(3) . . ?
C43 C48 H48 120.3 . . ?
C47 C48 H48 120.3 . . ?
O1A Yb02 N16A 132.61(19) . . ?
O1A Yb02 N32A 84.5(2) . . ?
O1A Yb02 N40A 76.10(19) . . ?
O3A Yb02 O1A 157.97(19) . . ?
O3A Yb02 O4A 96.01(19) . . ?
O3A Yb02 O6A 89.61(19) . . ?
O3A Yb02 N8A 141.8(2) . . ?
O3A Yb02 N16A 67.7(2) . . ?
O3A Yb02 N32A 86.7(2) . . ?
O3A Yb02 N40A 82.0(2) . . ?
O4A Yb02 O1A 96.90(19) . . ?
O4A Yb02 N8A 77.7(2) . . ?
O4A Yb02 N16A 78.5(2) . . ?
O4A Yb02 N32A 59.5(2) . . ?
O4A Yb02 N40A 131.5(2) . . ?
O6A Yb02 O1A 83.7(2) . . ?
O6A Yb02 O4A 161.56(18) . . ?
O6A Yb02 N8A 87.0(2) . . ?
O6A Yb02 N16A 87.6(2) . . ?
O6A Yb02 N32A 138.6(2) . . ?
O6A Yb02 N40A 66.6(2) . . ?
N8A Yb02 O1A 59.0(2) . . ?
N8A Yb02 N16A 74.2(2) . . ?
N8A Yb02 N32A 119.6(2) . . ?
N8A Yb02 N40A 130.2(2) . . ?
N16A Yb02 N40A 140.37(19) . . ?
N32A Yb02 N16A 128.1(2) . . ?
N32A Yb02 N40A 72.0(2) . . ?
O1A S1A Yb02 50.4(2) . . ?
O1A S1A N8A 100.9(3) . . ?
O1A S1A C1A 106.8(4) . . ?
O2A S1A Yb02 128.0(3) . . ?
O2A S1A O1A 115.0(4) . . ?
O2A S1A N8A 117.1(4) . . ?
O2A S1A C1A 107.6(4) . . ?
N8A S1A Yb02 50.9(2) . . ?
N8A S1A C1A 108.8(4) . . ?
C1A S1A Yb02 124.3(3) . . ?
O4A S004 Yb02 50.2(2) . . ?
O4A S004 N32A 101.5(3) . . ?
O4A S004 C25A 106.9(4) . . ?
O5A S004 Yb02 129.9(3) . . ?
O5A S004 O4A 114.3(3) . . ?
O5A S004 N32A 116.2(3) . . ?
O5A S004 C25A 106.8(4) . . ?
N32A S004 Yb02 51.4(2) . . ?
N32A S004 C25A 110.9(4) . . ?
C25A S004 Yb02 123.2(3) . . ?
S1A O1A Yb02 100.9(3) . . ?
C18A O3A Yb02 119.9(5) . . ?
S004 O4A Yb02 101.4(3) . . ?
C42A O6A Yb02 122.6(5) . . ?
S1A N8A Yb02 98.6(3) . . ?
C9A N8A Yb02 136.9(5) . . ?
C9A N8A S1A 122.9(5) . . ?
N17A N16A Yb02 115.5(4) . . ?
C15A N16A Yb02 132.9(5) . . ?
C15A N16A N17A 111.6(6) . . ?
C18A N17A N16A 110.3(6) . . ?
S004 N32A Yb02 97.4(3) . . ?
C33A N32A Yb02 140.8(5) . . ?
C33A N32A S004 121.7(6) . . ?
N41A N40A Yb02 112.5(4) . . ?
C39A N40A Yb02 133.7(6) . . ?
C39A N40A N41A 113.8(6) . . ?
N40A N41A H41A 118(7) . . ?
C42A N41A N40A 117.3(6) . . ?
C42A N41A H41A 125(7) . . ?
C2A C1A S1A 120.5(9) . . ?
C6A C1A S1A 120.1(7) . . ?
C6A C1A C2A 119.5(11) . . ?
C1A C2A H2A 121.4 . . ?
C1A C2A C3A 117.3(12) . . ?
C3A C2A H2A 121.4 . . ?
C2A C3A H3A 119.1 . . ?
C4A C3A C2A 121.8(10) . . ?
C4A C3A H3A 119.1 . . ?
C3A C4A C7A 118.8(13) . . ?
C5A C4A C3A 118.9(13) . . ?
C5A C4A C7A 122.3(15) . . ?
C4A C5A H5A 119.4 . . ?
C4A C5A C6A 121.1(13) . . ?
C6A C5A H5A 119.4 . . ?
C1A C6A C5A 121.4(10) . . ?
C1A C6A H6A 119.3 . . ?
C5A C6A H6A 119.3 . . ?
C4A C7A H7AA 109.5 . . ?
C4A C7A H7AB 109.5 . . ?
C4A C7A H7AC 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
C10A C9A N8A 122.8(8) . . ?
C10A C9A C14A 117.7(7) . . ?
C14A C9A N8A 119.5(6) . . ?
C9A C10A H10A 119.1 . . ?
C11A C10A C9A 121.9(9) . . ?
C11A C10A H10A 119.1 . . ?
C10A C11A H11A 119.8 . . ?
C12A C11A C10A 120.3(8) . . ?
C12A C11A H11A 119.8 . . ?
C11A C12A H12A 120.5 . . ?
C13A C12A C11A 119.0(8) . . ?
C13A C12A H12A 120.5 . . ?
C12A C13A H13A 118.8 . . ?
C12A C13A C14A 122.4(8) . . ?
C14A C13A H13A 118.8 . . ?
C9A C14A C15A 125.7(7) . . ?
C13A C14A C9A 118.7(7) . . ?
C13A C14A C15A 115.5(7) . . ?
N16A C15A C14A 128.7(7) . . ?
N16A C15A H15A 115.7 . . ?
C14A C15A H15A 115.7 . . ?
O3A C18A Yb02 38.5(3) . . ?
O3A C18A N17A 126.0(7) . . ?
O3A C18A C19A 116.6(7) . . ?
N17A C18A Yb02 87.9(4) . . ?
N17A C18A C19A 117.4(7) . . ?
C19A C18A Yb02 154.3(5) . . ?
C20A C19A C18A 119.1(7) . . ?
C20A C19A C24A 119.7(7) . . ?
C24A C19A C18A 121.0(7) . . ?
C19A C20A H20A 120.2 . . ?
C19A C20A C21A 119.5(8) . . ?
C21A C20A H20A 120.2 . . ?
C20A C21A H21A 119.9 . . ?
C22A C21A C20A 120.1(9) . . ?
C22A C21A H21A 119.9 . . ?
C21A C22A H22A 120.0 . . ?
C21A C22A C23A 120.1(8) . . ?
C23A C22A H22A 120.0 . . ?
C22A C23A H23A 119.9 . . ?
C24A C23A C22A 120.1(9) . . ?
C24A C23A H23A 119.9 . . ?
C19A C24A H24A 119.8 . . ?
C23A C24A C19A 120.5(8) . . ?
C23A C24A H24A 119.8 . . ?
C26A C25A S004 119.3(7) . . ?
C30A C25A S004 120.8(6) . . ?
C30A C25A C26A 119.9(8) . . ?
C25A C26A H26A 120.8 . . ?
C27A C26A C25A 118.4(8) . . ?
C27A C26A H26A 120.8 . . ?
C26A C27A H27A 119.0 . . ?
C26A C27A C28A 122.0(8) . . ?
C28A C27A H27A 119.0 . . ?
C27A C28A C31A 120.8(8) . . ?
C29A C28A C27A 118.5(8) . . ?
C29A C28A C31A 120.7(8) . . ?
C28A C29A H29A 119.8 . . ?
C30A C29A C28A 120.3(8) . . ?
C30A C29A H29A 119.8 . . ?
C25A C30A H30A 119.5 . . ?
C29A C30A C25A 120.9(8) . . ?
C29A C30A H30A 119.5 . . ?
C28A C31A H31D 109.5 . . ?
C28A C31A H31E 109.5 . . ?
C28A C31A H31F 109.5 . . ?
H31D C31A H31E 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?
N32A C33A C34A 123.6(7) . . ?
N32A C33A C38A 118.4(7) . . ?
C34A C33A C38A 118.0(8) . . ?
C33A C34A H34A 119.2 . . ?
C35A C34A C33A 121.7(8) . . ?
C35A C34A H34A 119.2 . . ?
C34A C35A H35A 119.7 . . ?
C36A C35A C34A 120.7(9) . . ?
C36A C35A H35A 119.7 . . ?
C35A C36A H36A 120.5 . . ?
C35A C36A C37A 118.9(9) . . ?
C37A C36A H36A 120.5 . . ?
C36A C37A H37A 118.8 . . ?
C36A C37A C38A 122.3(9) . . ?
C38A C37A H37A 118.8 . . ?
C33A C38A C39A 126.5(8) . . ?
C37A C38A C33A 118.3(8) . . ?
C37A C38A C39A 115.1(8) . . ?
N40A C39A C38A 128.3(8) . . ?
N40A C39A H39A 115.9 . . ?
C38A C39A H39A 115.9 . . ?
O6A C42A Yb02 37.9(4) . . ?
O6A C42A N41A 120.6(8) . . ?
O6A C42A C43A 121.2(7) . . ?
N41A C42A Yb02 82.9(5) . . ?
N41A C42A C43A 118.2(7) . . ?
C43A C42A Yb02 157.8(5) . . ?
C44A C43A C42A 122.7(8) . . ?
C48A C43A C42A 117.7(8) . . ?
C48A C43A C44A 119.6(8) . . ?
C43A C44A H44A 120.6 . . ?
C45A C44A C43A 118.9(9) . . ?
C45A C44A H44A 120.6 . . ?
C44A C45A H45A 119.2 . . ?
C44A C45A C46A 121.6(9) . . ?
C46A C45A H45A 119.2 . . ?
C45A C46A H46A 120.6 . . ?
C47A C46A C45A 118.8(9) . . ?
C47A C46A H46A 120.6 . . ?
C46A C47A H47A 119.8 . . ?
C46A C47A C48A 120.5(9) . . ?
C48A C47A H47A 119.8 . . ?
C43A C48A C47A 120.6(9) . . ?
C43A C48A H48A 119.7 . . ?
C47A C48A H48A 119.7 . . ?
H3WA O3W H3WB 90.2 . . ?
H2WA O2W H2WB 103.4 . . ?
H1WA O1W H1WB 108.1 . . ?
H4WA O4W H4WB 111.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_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 N32 C33 175.6(7) . . . . ?
Yb1 S1 C25 C26 -21.4(8) . . . . ?
Yb1 S1 C25 C30 161.5(5) . . . . ?
Yb1 S2 N8 C9 -179.9(9) . . . . ?
Yb1 S2 C1 C2 132.9(7) . . . . ?
Yb1 S2 C1 C6 -44.3(10) . . . . ?
Yb1 O3 C18 N17 -2.9(12) . . . . ?
Yb1 O3 C18 C19 177.5(6) . . . . ?
Yb1 O6 C42 N41 -8.7(12) . . . . ?
Yb1 O6 C42 C43 168.4(8) . . . . ?
Yb1 N8 C9 C10 -174.4(7) . . . . ?
Yb1 N8 C9 C14 5.2(15) . . . . ?
Yb1 N16 N17 C18 7.1(10) . . . . ?
Yb1 N16 C15 C14 -5.6(16) . . . . ?
Yb1 N32 C33 C34 178.7(6) . . . . ?
Yb1 N32 C33 C38 -0.4(11) . . . . ?
Yb1 N40 N41 C42 5.2(10) . . . . ?
Yb1 N40 C39 C38 8.6(15) . . . . ?
Yb1 C18 C19 C20 -3(2) . . . . ?
Yb1 C18 C19 C24 177.7(12) . . . . ?
Yb1 C42 C43 C44' -129.9(18) . . . . ?
Yb1 C42 C43 C48' 28(3) . . . . ?
Yb1 C42 C43 C44 174(2) . . . . ?
Yb1 C42 C43 C48 5(3) . . . . ?
S1 N32 C33 C34 5.6(10) . . . . ?
S1 N32 C33 C38 -173.5(6) . . . . ?
S1 C25 C26 C27 -178.8(6) . . . . ?
S1 C25 C30 C29 178.0(6) . . . . ?
S2 N8 C9 C10 5.6(13) . . . . ?
S2 N8 C9 C14 -174.9(7) . . . . ?
S2 C1 C2 C3 -175.8(8) . . . . ?
S2 C1 C6 C5 177.0(7) . . . . ?
O1 S2 N8 Yb1 1.4(4) . . . . ?
O1 S2 N8 C9 -178.6(7) . . . . ?
O1 S2 C1 C2 80.3(9) . . . . ?
O1 S2 C1 C6 -96.9(9) . . . . ?
O2 S2 O1 Yb1 -128.6(4) . . . . ?
O2 S2 N8 Yb1 125.7(4) . . . . ?
O2 S2 N8 C9 -54.3(9) . . . . ?
O2 S2 C1 C2 -41.7(9) . . . . ?
O2 S2 C1 C6 141.1(9) . . . . ?
O3 C18 C19 C20 -7.0(13) . . . . ?
O3 C18 C19 C24 173.9(10) . . . . ?
O4 S1 N32 Yb1 -2.4(3) . . . . ?
O4 S1 N32 C33 173.1(6) . . . . ?
O4 S1 C25 C26 -75.4(7) . . . . ?
O4 S1 C25 C30 107.4(6) . . . . ?
O5 S1 O4 Yb1 -124.9(3) . . . . ?
O5 S1 N32 Yb1 123.8(3) . . . . ?
O5 S1 N32 C33 -60.6(7) . . . . ?
O5 S1 C25 C26 159.8(7) . . . . ?
O5 S1 C25 C30 -17.3(7) . . . . ?
O6 C42 C43 C44' -150.5(14) . . . . ?
O6 C42 C43 C48' 7.0(18) . . . . ?
O6 C42 C43 C44 153.2(17) . . . . ?
O6 C42 C43 C48 -16(2) . . . . ?
N8 S2 O1 Yb1 -1.4(5) . . . . ?
N8 S2 C1 C2 -171.2(7) . . . . ?
N8 S2 C1 C6 11.7(10) . . . . ?
N8 C9 C10 C11 179.6(9) . . . . ?
N8 C9 C14 C13 178.1(9) . . . . ?
N8 C9 C14 C15 -0.2(16) . . . . ?
N16 N17 C18 Yb1 -5.1(7) . . . . ?
N16 N17 C18 O3 -3.3(13) . . . . ?
N16 N17 C18 C19 176.3(7) . . . . ?
N17 N16 C15 C14 -178.3(10) . . . . ?
N17 C18 C19 C20 173.5(9) . . . . ?
N17 C18 C19 C24 -5.7(14) . . . . ?
N32 S1 O4 Yb1 2.5(3) . . . . ?
N32 S1 C25 C26 33.3(8) . . . . ?
N32 S1 C25 C30 -143.8(6) . . . . ?
N32 C33 C34 C35 -177.1(7) . . . . ?
N32 C33 C38 C37 176.4(7) . . . . ?
N32 C33 C38 C39 -3.6(12) . . . . ?
N40 N41 C42 Yb1 -3.8(7) . . . . ?
N40 N41 C42 O6 1.8(14) . . . . ?
N40 N41 C42 C43 -175.5(9) . . . . ?
N41 N40 C39 C38 -173.4(8) . . . . ?
N41 C42 C43 C44' 26.7(19) . . . . ?
N41 C42 C43 C48' -175.7(13) . . . . ?
N41 C42 C43 C44 -30(2) . . . . ?
N41 C42 C43 C48 161.2(17) . . . . ?
C1 S2 O1 Yb1 114.0(6) . . . . ?
C1 S2 N8 Yb1 -111.3(4) . . . . ?
C1 S2 N8 C9 68.7(8) . . . . ?
C1 C2 C3 C4 -0.6(16) . . . . ?
C2 C1 C6 C5 -0.1(16) . . . . ?
C2 C3 C4 C5 -1.5(17) . . . . ?
C2 C3 C4 C7 -177.9(10) . . . . ?
C3 C4 C5 C6 2.6(16) . . . . ?
C4 C5 C6 C1 -1.9(15) . . . . ?
C6 C1 C2 C3 1.4(15) . . . . ?
C7 C4 C5 C6 179.2(10) . . . . ?
C9 C10 C11 C12 1.0(18) . . . . ?
C9 C14 C15 N16 0.8(18) . . . . ?
C10 C9 C14 C13 -2.3(15) . . . . ?
C10 C9 C14 C15 179.4(10) . . . . ?
C10 C11 C12 C13 0(2) . . . . ?
C11 C12 C13 C14 -2.6(18) . . . . ?
C12 C13 C14 C9 3.6(16) . . . . ?
C12 C13 C14 C15 -177.8(11) . . . . ?
C13 C14 C15 N16 -177.6(10) . . . . ?
C14 C9 C10 C11 0.0(15) . . . . ?
C15 N16 N17 C18 -178.7(8) . . . . ?
C18 C19 C20 C21 -179.8(9) . . . . ?
C18 C19 C24 C23 -177.6(11) . . . . ?
C19 C20 C21 C22 -2.2(16) . . . . ?
C20 C19 C24 C23 3.2(18) . . . . ?
C20 C21 C22 C23 2.1(18) . . . . ?
C21 C22 C23 C24 1(2) . . . . ?
C22 C23 C24 C19 -3(2) . . . . ?
C24 C19 C20 C21 -0.5(15) . . . . ?
C25 S1 O4 Yb1 115.9(3) . . . . ?
C25 S1 N32 Yb1 -116.4(3) . . . . ?
C25 S1 N32 C33 59.2(6) . . . . ?
C25 C26 C27 C28 2.0(13) . . . . ?
C26 C25 C30 C29 0.9(12) . . . . ?
C26 C27 C28 C29 -1.4(13) . . . . ?
C26 C27 C28 C31 -178.6(8) . . . . ?
C27 C28 C29 C30 0.5(12) . . . . ?
C28 C29 C30 C25 -0.3(12) . . . . ?
C30 C25 C26 C27 -1.8(12) . . . . ?
C31 C28 C29 C30 177.7(8) . . . . ?
C33 C34 C35 C36 0.2(12) . . . . ?
C33 C38 C39 N40 -0.4(14) . . . . ?
C34 C33 C38 C37 -2.8(11) . . . . ?
C34 C33 C38 C39 177.2(8) . . . . ?
C34 C35 C36 C37 -1.6(13) . . . . ?
C35 C36 C37 C38 0.7(14) . . . . ?
C36 C37 C38 C33 1.5(13) . . . . ?
C36 C37 C38 C39 -178.5(8) . . . . ?
C37 C38 C39 N40 179.6(9) . . . . ?
C38 C33 C34 C35 2.0(11) . . . . ?
C39 N40 N41 C42 -173.3(8) . . . . ?
C42 C43 C44' C45' 171.0(16) . . . . ?
C42 C43 C48' C47' -172.0(16) . . . . ?
C42 C43 C44 C45 180(3) . . . . ?
C42 C43 C48 C47 175.8(15) . . . . ?
C43 C44' C45' C46' -9(3) . . . . ?
C43 C44 C45 C46 1(5) . . . . ?
C44' C43 C48' C47' -13(3) . . . . ?
C44' C45' C46' C47' 3(3) . . . . ?
C45' C46' C47' C48' -2(3) . . . . ?
C46' C47' C48' C43 7(3) . . . . ?
C48' C43 C44' C45' 14(3) . . . . ?
C44 C43 C48 C47 6.5(18) . . . . ?
C44 C45 C46 C47 11(5) . . . . ?
C45 C46 C47 C48 -15(4) . . . . ?
C46 C47 C48 C43 5(2) . . . . ?
C48 C43 C44 C45 -10(4) . . . . ?
Yb02 S1A N8A C9A -168.0(8) . . . . ?
Yb02 S1A C1A C2A 156.7(6) . . . . ?
Yb02 S1A C1A C6A -21.8(10) . . . . ?
Yb02 S004 N32A C33A -177.8(7) . . . . ?
Yb02 S004 C25A C26A -5.0(8) . . . . ?
Yb02 S004 C25A C30A 173.1(5) . . . . ?
Yb02 O3A C18A N17A 9.0(10) . . . . ?
Yb02 O3A C18A C19A -171.4(5) . . . . ?
Yb02 O6A C42A N41A -7.7(10) . . . . ?
Yb02 O6A C42A C43A 169.7(5) . . . . ?
Yb02 N8A C9A C10A -164.5(7) . . . . ?
Yb02 N8A C9A C14A 16.2(12) . . . . ?
Yb02 N16A N17A C18A -2.7(7) . . . . ?
Yb02 N16A C15A C14A -0.4(13) . . . . ?
Yb02 N32A C33A C34A -176.8(6) . . . . ?
Yb02 N32A C33A C38A 3.5(12) . . . . ?
Yb02 N40A N41A C42A 1.8(8) . . . . ?
Yb02 N40A C39A C38A 4.1(13) . . . . ?
Yb02 C18A C19A C20A -29.3(16) . . . . ?
Yb02 C18A C19A C24A 145.4(10) . . . . ?
Yb02 C42A C43A C44A -176.0(10) . . . . ?
Yb02 C42A C43A C48A 3.4(18) . . . . ?
S1A N8A C9A C10A -2.1(12) . . . . ?
S1A N8A C9A C14A 178.6(6) . . . . ?
S1A C1A C2A C3A -177.4(7) . . . . ?
S1A C1A C6A C5A 177.6(9) . . . . ?
S004 N32A C33A C34A -0.3(11) . . . . ?
S004 N32A C33A C38A -180.0(6) . . . . ?
S004 C25A C26A C27A 177.9(7) . . . . ?
S004 C25A C30A C29A -177.9(7) . . . . ?
O1A S1A N8A Yb02 -7.3(4) . . . . ?
O1A S1A N8A C9A -175.2(7) . . . . ?
O1A S1A C1A C2A 103.5(8) . . . . ?
O1A S1A C1A C6A -75.0(9) . . . . ?
O2A S1A O1A Yb02 -119.7(4) . . . . ?
O2A S1A N8A Yb02 118.3(4) . . . . ?
O2A S1A N8A C9A -49.7(8) . . . . ?
O2A S1A C1A C2A -20.6(9) . . . . ?
O2A S1A C1A C6A 161.0(8) . . . . ?
O3A C18A C19A C20A -16.9(11) . . . . ?
O3A C18A C19A C24A 157.7(7) . . . . ?
O4A S004 N32A Yb02 -3.2(3) . . . . ?
O4A S004 N32A C33A 179.0(6) . . . . ?
O4A S004 C25A C26A -58.1(8) . . . . ?
O4A S004 C25A C30A 120.0(7) . . . . ?
O5A S004 O4A Yb02 -122.7(3) . . . . ?
O5A S004 N32A Yb02 121.4(3) . . . . ?
O5A S004 N32A C33A -56.4(7) . . . . ?
O5A S004 C25A C26A 179.3(7) . . . . ?
O5A S004 C25A C30A -2.6(8) . . . . ?
O6A C42A C43A C44A 167.0(8) . . . . ?
O6A C42A C43A C48A -13.5(11) . . . . ?
N8A S1A O1A Yb02 7.3(4) . . . . ?
N8A S1A C1A C2A -148.4(7) . . . . ?
N8A S1A C1A C6A 33.1(9) . . . . ?
N8A C9A C10A C11A -178.2(8) . . . . ?
N8A C9A C14A C13A 177.2(7) . . . . ?
N8A C9A C14A C15A -0.1(12) . . . . ?
N16A N17A C18A Yb02 1.9(5) . . . . ?
N16A N17A C18A O3A -3.7(11) . . . . ?
N16A N17A C18A C19A 176.7(6) . . . . ?
N17A N16A C15A C14A -178.9(7) . . . . ?
N17A C18A C19A C20A 162.7(7) . . . . ?
N17A C18A C19A C24A -22.7(11) . . . . ?
N32A S004 O4A Yb02 3.3(3) . . . . ?
N32A S004 C25A C26A 51.7(8) . . . . ?
N32A S004 C25A C30A -130.1(7) . . . . ?
N32A C33A C34A C35A -177.2(8) . . . . ?
N32A C33A C38A C37A 177.9(8) . . . . ?
N32A C33A C38A C39A -6.1(13) . . . . ?
N40A N41A C42A Yb02 -1.3(5) . . . . ?
N40A N41A C42A O6A 3.4(10) . . . . ?
N40A N41A C42A C43A -174.0(6) . . . . ?
N41A N40A C39A C38A -174.7(8) . . . . ?
N41A C42A C43A C44A -15.6(11) . . . . ?
N41A C42A C43A C48A 163.9(7) . . . . ?
C1A S1A O1A Yb02 121.0(4) . . . . ?
C1A S1A N8A Yb02 -119.4(4) . . . . ?
C1A S1A N8A C9A 72.6(7) . . . . ?
C1A C2A C3A C4A 0.5(16) . . . . ?
C2A C1A C6A C5A -0.8(17) . . . . ?
C2A C3A C4A C5A -2.5(18) . . . . ?
C2A C3A C4A C7A 178.7(10) . . . . ?
C3A C4A C5A C6A 2.8(19) . . . . ?
C4A C5A C6A C1A -1.2(19) . . . . ?
C6A C1A C2A C3A 1.1(14) . . . . ?
C7A C4A C5A C6A -178.4(11) . . . . ?
C9A C10A C11A C12A -0.5(14) . . . . ?
C9A C14A C15A N16A -7.3(14) . . . . ?
C10A C9A C14A C13A -2.1(12) . . . . ?
C10A C9A C14A C15A -179.4(8) . . . . ?
C10A C11A C12A C13A 1.0(14) . . . . ?
C11A C12A C13A C14A -2.1(14) . . . . ?
C12A C13A C14A C9A 2.7(13) . . . . ?
C12A C13A C14A C15A -179.7(8) . . . . ?
C13A C14A C15A N16A 175.3(8) . . . . ?
C14A C9A C10A C11A 1.1(13) . . . . ?
C15A N16A N17A C18A 176.1(7) . . . . ?
C18A C19A C20A C21A 175.0(7) . . . . ?
C18A C19A C24A C23A -174.4(8) . . . . ?
C19A C20A C21A C22A -1.0(13) . . . . ?
C20A C19A C24A C23A 0.2(13) . . . . ?
C20A C21A C22A C23A 1.2(13) . . . . ?
C21A C22A C23A C24A -0.7(14) . . . . ?
C22A C23A C24A C19A 0.0(13) . . . . ?
C24A C19A C20A C21A 0.3(12) . . . . ?
C25A S004 O4A Yb02 119.5(3) . . . . ?
C25A S004 N32A Yb02 -116.5(3) . . . . ?
C25A S004 N32A C33A 65.7(7) . . . . ?
C25A C26A C27A C28A 0.7(15) . . . . ?
C26A C25A C30A C29A 0.2(13) . . . . ?
C26A C27A C28A C29A -1.0(14) . . . . ?
C26A C27A C28A C31A 178.6(9) . . . . ?
C27A C28A C29A C30A 0.9(13) . . . . ?
C28A C29A C30A C25A -0.5(13) . . . . ?
C30A C25A C26A C27A -0.3(14) . . . . ?
C31A C28A C29A C30A -178.8(8) . . . . ?
C33A C34A C35A C36A -1.1(16) . . . . ?
C33A C38A C39A N40A 2.7(15) . . . . ?
C34A C33A C38A C37A -1.8(12) . . . . ?
C34A C33A C38A C39A 174.2(8) . . . . ?
C34A C35A C36A C37A -1.0(18) . . . . ?
C35A C36A C37A C38A 1.7(19) . . . . ?
C36A C37A C38A C33A -0.3(16) . . . . ?
C36A C37A C38A C39A -176.7(10) . . . . ?
C37A C38A C39A N40A 178.7(9) . . . . ?
C38A C33A C34A C35A 2.5(13) . . . . ?
C39A N40A N41A C42A -179.2(7) . . . . ?
C42A C43A C44A C45A 175.8(8) . . . . ?
C42A C43A C48A C47A -175.2(8) . . . . ?
C43A C44A C45A C46A 0.2(14) . . . . ?
C44A C43A C48A C47A 4.3(13) . . . . ?
C44A C45A C46A C47A 2.6(14) . . . . ?
C45A C46A C47A C48A -1.9(14) . . . . ?
C46A C47A C48A C43A -1.5(14) . . . . ?
C48A C43A C44A C45A -3.6(13) . . . . ?

_olex2_exptl_crystal_mounting_method 'mounted on a needle'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_adk175
_database_code_depnum_ccdc_archive 'CCDC 1556521'
_audit_update_record             
;
2017-06-16 deposited with the CCDC.
2018-02-19 downloaded from the CCDC.
;
_audit_creation_date             2017-06-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
'ytterbium 2-(tosylamino)benzylidene-N-benzoylhydrazonate'
_chemical_formula_moiety         'C42 H35 N6 O6 S2 Yb, 2(C2 H6 O), H2 O'
_chemical_formula_sum            'C46 H49 N6 O9 S2 Yb'
_chemical_formula_weight         1067.07
_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'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.7608(6)
_cell_length_b                   12.5093(7)
_cell_length_c                   17.4399(10)
_cell_angle_alpha                77.5710(10)
_cell_angle_beta                 83.1210(10)
_cell_angle_gamma                75.2430(10)
_cell_volume                     2211.7(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5409
_cell_measurement_temperature    120
_cell_measurement_theta_max      33.16
_cell_measurement_theta_min      2.23
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.273
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.6222
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0866 before and 0.0552 after correction.
The Ratio of minimum to maximum transmission is 0.8335.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1082
_exptl_crystal_recrystallization_method 'crystallized from ethanol'
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0630
_diffrn_reflns_av_unetI/netI     0.0900
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            26258
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.281
_diffrn_reflns_theta_min         1.894
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'APEX II'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8740
_reflns_number_total             10988
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.552
_refine_diff_density_min         -1.246
_refine_diff_density_rms         0.147
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     597
_refine_ls_number_reflns         10988
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0431
_refine_ls_restrained_S_all      0.984
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0302P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0806
_refine_ls_wR_factor_ref         0.0860
_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. Restrained distances
 O1W-H1WA
 0.9 with sigma of 0.02
 O1W-H1WB
 0.9 with sigma of 0.02
 O1S-H1S
 0.9 with sigma of 0.02
3. Others
 Fixed Uiso: H2S(0.07)
 Fixed X: H2S(0.911489)
 Fixed Y: H2S(0.853971)
 Fixed Z: H2S(0.721061)
4.a Secondary CH2 refined with riding coordinates:
 C1S(H1SA,H1SB), C3S(H3SA,H3SB)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C10(H10), C11(H11), C12(H12), C13(H13),
 C15(H15), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C26(H26), C27(H27),
  C29(H29), C30(H30), C34(H34), C35(H35), C36(H36), C37(H37), C39(H39),
 C44(H44), C45(H45), C46(H46), C47(H47), C48(H48)
4.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C31(H31A,H31B,H31C), C2S(H2SA,H2SB,H2SC), C4S(H4SA,H4SB,H4SC)
;
_atom_sites_solution_hydrogens   mixed
_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 0.20870(2) 0.54074(2) 0.76266(2) 0.01286(6) Uani 1 1 d . . . . .
S1 S 0.09623(10) 0.70318(9) 0.61745(6) 0.0192(2) Uani 1 1 d . . . . .
S2 S 0.34128(10) 0.34500(9) 0.68408(6) 0.0169(2) Uani 1 1 d . . . . .
O1 O 0.0686(3) 0.5953(2) 0.66005(17) 0.0198(6) Uani 1 1 d . . . . .
O2 O -0.0150(3) 0.7966(3) 0.60800(19) 0.0296(8) Uani 1 1 d . . . . .
O3 O 0.3445(3) 0.4273(2) 0.85575(16) 0.0178(6) Uani 1 1 d . . . . .
O4 O 0.3713(3) 0.4551(2) 0.67839(16) 0.0166(6) Uani 1 1 d . . . . .
O5 O 0.4445(3) 0.2495(3) 0.71163(18) 0.0242(7) Uani 1 1 d . . . . .
O6 O 0.1115(3) 0.6506(2) 0.84480(17) 0.0204(7) Uani 1 1 d . . . . .
N8 N 0.2052(3) 0.7119(3) 0.6673(2) 0.0173(7) Uani 1 1 d . . . . .
N16 N 0.3880(3) 0.6227(3) 0.7836(2) 0.0154(7) Uani 1 1 d . . . . .
N17 N 0.4714(3) 0.5498(3) 0.8383(2) 0.0160(7) Uani 1 1 d . . . . .
H17 H 0.547(5) 0.570(4) 0.844(3) 0.038(15) Uiso 1 1 d . . . . .
N32 N 0.2105(3) 0.3602(3) 0.73754(19) 0.0151(7) Uani 1 1 d . . . . .
N40 N 0.0224(3) 0.4816(3) 0.83502(19) 0.0151(7) Uani 1 1 d . . . . .
N41 N -0.0532(3) 0.5574(3) 0.8812(2) 0.0161(7) Uani 1 1 d . . . . .
C1 C 0.1603(4) 0.6851(4) 0.5221(3) 0.0229(10) Uani 1 1 d . . . . .
C2 C 0.0807(4) 0.7193(4) 0.4597(3) 0.0256(10) Uani 1 1 d . . . . .
H2 H -0.0063 0.7590 0.4673 0.031 Uiso 1 1 calc R . . . .
C3 C 0.1290(5) 0.6952(4) 0.3863(3) 0.0327(12) Uani 1 1 d . . . . .
H3 H 0.0742 0.7182 0.3439 0.039 Uiso 1 1 calc R . . . .
C4 C 0.2550(5) 0.6384(4) 0.3739(3) 0.0263(10) Uani 1 1 d . . . . .
C5 C 0.3346(5) 0.6051(4) 0.4363(3) 0.0254(10) Uani 1 1 d . . . . .
H5 H 0.4217 0.5660 0.4281 0.030 Uiso 1 1 calc R . . . .
C6 C 0.2896(4) 0.6279(4) 0.5097(3) 0.0223(10) Uani 1 1 d . . . . .
H6 H 0.3452 0.6052 0.5517 0.027 Uiso 1 1 calc R . . . .
C7 C 0.3071(5) 0.6139(5) 0.2933(3) 0.0372(13) Uani 1 1 d . . . . .
H7A H 0.3281 0.6816 0.2599 0.056 Uiso 1 1 calc GR . . . .
H7B H 0.2419 0.5918 0.2694 0.056 Uiso 1 1 calc GR . . . .
H7C H 0.3849 0.5525 0.2985 0.056 Uiso 1 1 calc GR . . . .
C9 C 0.2591(4) 0.8063(4) 0.6500(3) 0.0190(9) Uani 1 1 d . . . . .
C10 C 0.2227(5) 0.8979(4) 0.5881(3) 0.0267(10) Uani 1 1 d . . . . .
H10 H 0.1563 0.8985 0.5566 0.032 Uiso 1 1 calc R . . . .
C11 C 0.2818(5) 0.9877(4) 0.5720(3) 0.0323(12) Uani 1 1 d . . . . .
H11 H 0.2549 1.0488 0.5300 0.039 Uiso 1 1 calc R . . . .
C12 C 0.3793(5) 0.9892(4) 0.6163(3) 0.0275(11) Uani 1 1 d . . . . .
H12 H 0.4204 1.0502 0.6046 0.033 Uiso 1 1 calc R . . . .
C13 C 0.4158(4) 0.9009(4) 0.6777(3) 0.0223(10) Uani 1 1 d . . . . .
H13 H 0.4813 0.9024 0.7091 0.027 Uiso 1 1 calc R . . . .
C14 C 0.3581(4) 0.8072(3) 0.6952(2) 0.0177(9) Uani 1 1 d . . . . .
C15 C 0.4155(4) 0.7187(4) 0.7578(3) 0.0186(9) Uani 1 1 d . . . . .
H15 H 0.4815 0.7333 0.7827 0.022 Uiso 1 1 calc R . . . .
C18 C 0.4453(4) 0.4510(3) 0.8695(2) 0.0157(9) Uani 1 1 d . . . . .
C19 C 0.5408(4) 0.3671(4) 0.9200(2) 0.0173(9) Uani 1 1 d . . . . .
C20 C 0.5505(4) 0.2541(4) 0.9204(3) 0.0245(10) Uani 1 1 d . . . . .
H20 H 0.4966 0.2335 0.8895 0.029 Uiso 1 1 calc R . . . .
C21 C 0.6380(5) 0.1714(4) 0.9655(3) 0.0320(12) Uani 1 1 d . . . . .
H21 H 0.6459 0.0943 0.9648 0.038 Uiso 1 1 calc R . . . .
C22 C 0.7150(5) 0.2019(4) 1.0121(3) 0.0300(11) Uani 1 1 d . . . . .
H22 H 0.7735 0.1451 1.0443 0.036 Uiso 1 1 calc R . . . .
C23 C 0.7067(4) 0.3143(4) 1.0118(3) 0.0220(10) Uani 1 1 d . . . . .
H23 H 0.7596 0.3347 1.0434 0.026 Uiso 1 1 calc R . . . .
C24 C 0.6204(4) 0.3969(4) 0.9649(2) 0.0197(9) Uani 1 1 d . . . . .
H24 H 0.6156 0.4742 0.9635 0.024 Uiso 1 1 calc R . . . .
C25 C 0.3132(4) 0.3358(3) 0.5890(2) 0.0170(9) Uani 1 1 d . . . . .
C26 C 0.4145(4) 0.2776(4) 0.5448(3) 0.0229(10) Uani 1 1 d . . . . .
H26 H 0.4940 0.2401 0.5672 0.028 Uiso 1 1 calc R . . . .
C27 C 0.3975(5) 0.2753(4) 0.4669(3) 0.0282(11) Uani 1 1 d . . . . .
H27 H 0.4667 0.2368 0.4364 0.034 Uiso 1 1 calc R . . . .
C28 C 0.2816(5) 0.3281(4) 0.4334(3) 0.0271(11) Uani 1 1 d . . . . .
C29 C 0.1826(4) 0.3844(4) 0.4792(3) 0.0272(11) Uani 1 1 d . . . . .
H29 H 0.1025 0.4209 0.4571 0.033 Uiso 1 1 calc R . . . .
C30 C 0.1970(4) 0.3888(4) 0.5567(3) 0.0259(10) Uani 1 1 d . . . . .
H30 H 0.1278 0.4279 0.5870 0.031 Uiso 1 1 calc R . . . .
C31 C 0.2654(5) 0.3253(5) 0.3498(3) 0.0360(13) Uani 1 1 d . . . . .
H31A H 0.3341 0.3529 0.3154 0.054 Uiso 1 1 calc GR . . . .
H31B H 0.1816 0.3734 0.3342 0.054 Uiso 1 1 calc GR . . . .
H31C H 0.2697 0.2478 0.3450 0.054 Uiso 1 1 calc GR . . . .
C33 C 0.1419(4) 0.2760(3) 0.7573(2) 0.0145(8) Uani 1 1 d . . . . .
C34 C 0.1819(4) 0.1718(3) 0.7332(2) 0.0200(9) Uani 1 1 d . . . . .
H34 H 0.2610 0.1553 0.7025 0.024 Uiso 1 1 calc R . . . .
C35 C 0.1084(5) 0.0930(4) 0.7531(3) 0.0262(10) Uani 1 1 d . . . . .
H35 H 0.1370 0.0236 0.7352 0.031 Uiso 1 1 calc R . . . .
C36 C -0.0065(5) 0.1134(4) 0.7989(3) 0.0237(10) Uani 1 1 d . . . . .
H36 H -0.0568 0.0589 0.8125 0.028 Uiso 1 1 calc R . . . .
C37 C -0.0462(4) 0.2143(4) 0.8242(2) 0.0195(9) Uani 1 1 d . . . . .
H37 H -0.1244 0.2285 0.8560 0.023 Uiso 1 1 calc R . . . .
C38 C 0.0257(4) 0.2974(3) 0.8044(2) 0.0161(9) Uani 1 1 d . . . . .
C39 C -0.0259(4) 0.3962(3) 0.8392(2) 0.0155(8) Uani 1 1 d . . . . .
H39 H -0.1059 0.3981 0.8692 0.019 Uiso 1 1 calc R . . . .
C42 C 0.0035(4) 0.6380(3) 0.8827(2) 0.0151(8) Uani 1 1 d . . . . .
C43 C -0.0616(4) 0.7219(3) 0.9329(2) 0.0158(9) Uani 1 1 d . . . . .
C44 C -0.1491(4) 0.6963(3) 0.9962(2) 0.0154(8) Uani 1 1 d . . . . .
H44 H -0.1718 0.6257 1.0062 0.018 Uiso 1 1 calc R . . . .
C45 C -0.2026(4) 0.7734(4) 1.0441(3) 0.0204(9) Uani 1 1 d . . . . .
H45 H -0.2610 0.7552 1.0874 0.025 Uiso 1 1 calc R . . . .
C46 C -0.1716(4) 0.8766(4) 1.0292(2) 0.0190(9) Uani 1 1 d . . . . .
H46 H -0.2084 0.9292 1.0625 0.023 Uiso 1 1 calc R . . . .
C47 C -0.0867(4) 0.9040(4) 0.9658(3) 0.0210(9) Uani 1 1 d . . . . .
H47 H -0.0668 0.9757 0.9549 0.025 Uiso 1 1 calc R . . . .
C48 C -0.0313(4) 0.8262(4) 0.9184(2) 0.0193(9) Uani 1 1 d . . . . .
H48 H 0.0279 0.8443 0.8755 0.023 Uiso 1 1 calc R . . . .
O1S O 0.6484(4) 0.8511(3) 0.8063(2) 0.0361(9) Uani 1 1 d D . . . .
H1S H 0.715(5) 0.880(6) 0.777(4) 0.10(3) Uiso 1 1 d D . . . .
C1S C 0.6096(6) 0.9109(5) 0.8691(3) 0.0480(16) Uani 1 1 d . . . . .
H1SA H 0.6788 0.9468 0.8755 0.058 Uiso 1 1 calc R . . . .
H1SB H 0.5983 0.8568 0.9184 0.058 Uiso 1 1 calc R . . . .
C2S C 0.4865(5) 0.9999(4) 0.8566(3) 0.0407(13) Uani 1 1 d . . . . .
H2SA H 0.4983 1.0562 0.8094 0.061 Uiso 1 1 calc GR . . . .
H2SB H 0.4633 1.0365 0.9024 0.061 Uiso 1 1 calc GR . . . .
H2SC H 0.4175 0.9652 0.8499 0.061 Uiso 1 1 calc GR . . . .
O2S O 0.8529(4) 0.9205(3) 0.7238(2) 0.0469(10) Uani 1 1 d . . . . .
H2S H 0.9115 0.8540 0.7211 0.070 Uiso 1 1 d . . . . .
C3S C 0.8281(7) 1.0236(5) 0.6681(5) 0.082(3) Uani 1 1 d . . . . .
H3SA H 0.8326 1.0845 0.6950 0.098 Uiso 1 1 calc R . . . .
H3SB H 0.8991 1.0190 0.6263 0.098 Uiso 1 1 calc R . . . .
C4S C 0.7161(8) 1.0555(8) 0.6328(6) 0.126(4) Uani 1 1 d . . . . .
H4SA H 0.7199 1.1181 0.5885 0.189 Uiso 1 1 calc GR . . . .
H4SB H 0.6451 1.0796 0.6707 0.189 Uiso 1 1 calc GR . . . .
H4SC H 0.7019 0.9918 0.6134 0.189 Uiso 1 1 calc GR . . . .
O1W O 0.6805(3) 0.6260(3) 0.8605(2) 0.0312(8) Uani 1 1 d D . . . .
H1WA H 0.764(2) 0.602(5) 0.871(3) 0.057(19) Uiso 1 1 d D . . . .
H1WB H 0.670(5) 0.6997(17) 0.853(3) 0.035(15) Uiso 1 1 d D . . . .


_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 3.0451(11) . ?
Yb1 S2 3.0176(10) . ?
Yb1 O1 2.353(3) . ?
Yb1 O3 2.303(3) . ?
Yb1 O4 2.340(3) . ?
Yb1 O6 2.189(3) . ?
Yb1 N8 2.407(3) . ?
Yb1 N16 2.499(3) . ?
Yb1 N32 2.387(3) . ?
Yb1 N40 2.430(3) . ?
Yb1 C18 3.162(4) . ?
Yb1 C42 3.059(4) . ?
S1 O1 1.477(3) . ?
S1 O2 1.441(3) . ?
S1 N8 1.579(4) . ?
S1 C1 1.761(5) . ?
S2 O4 1.473(3) . ?
S2 O5 1.448(3) . ?
S2 N32 1.585(3) . ?
S2 C25 1.754(4) . ?
O3 C18 1.257(5) . ?
O6 C42 1.295(5) . ?
N8 C9 1.406(5) . ?
N16 N17 1.401(5) . ?
N16 C15 1.283(5) . ?
N17 H17 0.93(5) . ?
N17 C18 1.323(5) . ?
N32 C33 1.396(5) . ?
N40 N41 1.410(5) . ?
N40 C39 1.288(5) . ?
N41 C42 1.310(5) . ?
C1 C2 1.392(6) . ?
C1 C6 1.407(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.389(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.376(7) . ?
C4 C5 1.393(6) . ?
C4 C7 1.514(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.375(6) . ?
C6 H6 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C9 C10 1.405(6) . ?
C9 C14 1.402(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.389(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.381(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.376(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.422(6) . ?
C14 C15 1.446(6) . ?
C15 H15 0.9500 . ?
C18 C19 1.484(6) . ?
C19 C20 1.390(6) . ?
C19 C24 1.391(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.381(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.395(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.385(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.389(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.396(6) . ?
C25 C30 1.381(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.400(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.386(7) . ?
C28 C29 1.388(6) . ?
C28 C31 1.498(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.394(6) . ?
C30 H30 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C33 C34 1.402(6) . ?
C33 C38 1.410(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.379(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.387(6) . ?
C36 H36 0.9500 . ?
C36 C37 1.374(6) . ?
C37 H37 0.9500 . ?
C37 C38 1.411(6) . ?
C38 C39 1.448(6) . ?
C39 H39 0.9500 . ?
C42 C43 1.494(6) . ?
C43 C44 1.400(6) . ?
C43 C48 1.387(6) . ?
C44 H44 0.9500 . ?
C44 C45 1.381(6) . ?
C45 H45 0.9500 . ?
C45 C46 1.379(6) . ?
C46 H46 0.9500 . ?
C46 C47 1.389(6) . ?
C47 H47 0.9500 . ?
C47 C48 1.385(6) . ?
C48 H48 0.9500 . ?
O1S H1S 0.93(2) . ?
O1S C1S 1.421(6) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C1S C2S 1.502(7) . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
O2S H2S 0.913(4) . ?
O2S C3S 1.424(7) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C3S C4S 1.349(10) . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 0.9800 . ?
O1W H1WA 0.90(2) . ?
O1W H1WB 0.882(19) . ?

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 C18 146.55(8) . . ?
S1 Yb1 C42 96.52(8) . . ?
S2 Yb1 S1 97.74(3) . . ?
S2 Yb1 C18 83.50(7) . . ?
S2 Yb1 C42 149.10(8) . . ?
O1 Yb1 S1 28.21(7) . . ?
O1 Yb1 S2 85.96(7) . . ?
O1 Yb1 N8 59.14(11) . . ?
O1 Yb1 N16 129.50(11) . . ?
O1 Yb1 N32 80.12(11) . . ?
O1 Yb1 N40 81.28(11) . . ?
O1 Yb1 C18 166.77(10) . . ?
O1 Yb1 C42 94.02(10) . . ?
O3 Yb1 S1 164.68(7) . . ?
O3 Yb1 S2 77.47(7) . . ?
O3 Yb1 O1 160.20(10) . . ?
O3 Yb1 O4 81.28(10) . . ?
O3 Yb1 N8 136.56(11) . . ?
O3 Yb1 N16 66.15(11) . . ?
O3 Yb1 N32 80.09(11) . . ?
O3 Yb1 N40 92.00(11) . . ?
O3 Yb1 C18 19.58(10) . . ?
O3 Yb1 C42 94.71(10) . . ?
O4 Yb1 S1 87.70(7) . . ?
O4 Yb1 S2 28.49(7) . . ?
O4 Yb1 O1 89.34(10) . . ?
O4 Yb1 N8 85.80(11) . . ?
O4 Yb1 N16 80.16(10) . . ?
O4 Yb1 N32 59.82(10) . . ?
O4 Yb1 N40 131.81(10) . . ?
O4 Yb1 C18 77.59(10) . . ?
O4 Yb1 C42 175.72(10) . . ?
O6 Yb1 S1 94.70(8) . . ?
O6 Yb1 S2 166.15(8) . . ?
O6 Yb1 O1 102.45(11) . . ?
O6 Yb1 O3 91.97(11) . . ?
O6 Yb1 O4 159.28(10) . . ?
O6 Yb1 N8 85.79(11) . . ?
O6 Yb1 N16 79.20(11) . . ?
O6 Yb1 N32 138.49(11) . . ?
O6 Yb1 N40 67.60(11) . . ?
O6 Yb1 C18 89.48(11) . . ?
O6 Yb1 C42 21.35(10) . . ?
N8 Yb1 S1 30.94(8) . . ?
N8 Yb1 S2 108.03(8) . . ?
N8 Yb1 N16 70.84(11) . . ?
N8 Yb1 N40 126.18(11) . . ?
N8 Yb1 C18 116.99(11) . . ?
N8 Yb1 C42 98.20(11) . . ?
N16 Yb1 S1 101.60(8) . . ?
N16 Yb1 S2 104.10(8) . . ?
N16 Yb1 C18 46.68(11) . . ?
N16 Yb1 C42 99.66(11) . . ?
N32 Yb1 S1 103.53(8) . . ?
N32 Yb1 S2 31.43(8) . . ?
N32 Yb1 N8 127.18(11) . . ?
N32 Yb1 N16 131.06(11) . . ?
N32 Yb1 N40 72.00(11) . . ?
N32 Yb1 C18 94.80(11) . . ?
N32 Yb1 C42 118.14(11) . . ?
N40 Yb1 S1 103.29(8) . . ?
N40 Yb1 S2 103.41(8) . . ?
N40 Yb1 N16 139.66(11) . . ?
N40 Yb1 C18 108.94(11) . . ?
N40 Yb1 C42 46.43(11) . . ?
C42 Yb1 C18 99.13(10) . . ?
O1 S1 N8 100.46(18) . . ?
O1 S1 C1 107.66(19) . . ?
O2 S1 O1 114.61(19) . . ?
O2 S1 N8 117.1(2) . . ?
O2 S1 C1 106.6(2) . . ?
N8 S1 C1 110.0(2) . . ?
O4 S2 N32 100.82(17) . . ?
O4 S2 C25 107.04(18) . . ?
O5 S2 O4 114.05(18) . . ?
O5 S2 N32 116.87(18) . . ?
O5 S2 C25 107.39(19) . . ?
N32 S2 C25 110.25(19) . . ?
S1 O1 Yb1 102.92(15) . . ?
C18 O3 Yb1 122.5(3) . . ?
S2 O4 Yb1 102.24(14) . . ?
C42 O6 Yb1 120.7(2) . . ?
S1 N8 Yb1 97.47(16) . . ?
C9 N8 Yb1 141.2(3) . . ?
C9 N8 S1 121.1(3) . . ?
N17 N16 Yb1 112.3(2) . . ?
C15 N16 Yb1 133.5(3) . . ?
C15 N16 N17 114.1(3) . . ?
N16 N17 H17 117(3) . . ?
C18 N17 N16 117.1(3) . . ?
C18 N17 H17 125(3) . . ?
S2 N32 Yb1 96.81(16) . . ?
C33 N32 Yb1 141.4(3) . . ?
C33 N32 S2 121.7(3) . . ?
N41 N40 Yb1 114.6(2) . . ?
C39 N40 Yb1 133.9(3) . . ?
C39 N40 N41 111.4(3) . . ?
C42 N41 N40 110.8(3) . . ?
C2 C1 S1 120.0(4) . . ?
C2 C1 C6 119.6(4) . . ?
C6 C1 S1 120.2(3) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 C1 119.7(4) . . ?
C3 C2 H2 120.2 . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 121.0(4) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 C5 119.1(4) . . ?
C3 C4 C7 120.6(4) . . ?
C5 C4 C7 120.4(4) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 C4 121.2(4) . . ?
C6 C5 H5 119.4 . . ?
C1 C6 H6 120.3 . . ?
C5 C6 C1 119.4(4) . . ?
C5 C6 H6 120.3 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C10 C9 N8 123.6(4) . . ?
C14 C9 N8 118.2(4) . . ?
C14 C9 C10 118.1(4) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 C9 121.3(5) . . ?
C11 C10 H10 119.3 . . ?
C10 C11 H11 119.6 . . ?
C12 C11 C10 120.9(5) . . ?
C12 C11 H11 119.6 . . ?
C11 C12 H12 120.6 . . ?
C13 C12 C11 118.8(4) . . ?
C13 C12 H12 120.6 . . ?
C12 C13 H13 119.1 . . ?
C12 C13 C14 121.7(4) . . ?
C14 C13 H13 119.1 . . ?
C9 C14 C13 119.1(4) . . ?
C9 C14 C15 126.9(4) . . ?
C13 C14 C15 113.9(4) . . ?
N16 C15 C14 127.9(4) . . ?
N16 C15 H15 116.1 . . ?
C14 C15 H15 116.1 . . ?
O3 C18 N17 121.5(4) . . ?
O3 C18 C19 120.6(4) . . ?
N17 C18 C19 117.9(4) . . ?
C20 C19 C18 117.2(4) . . ?
C20 C19 C24 119.7(4) . . ?
C24 C19 C18 123.1(4) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.3(4) . . ?
C21 C20 H20 119.9 . . ?
C20 C21 H21 120.2 . . ?
C20 C21 C22 119.6(5) . . ?
C22 C21 H21 120.2 . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.6(4) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 H23 120.3 . . ?
C22 C23 C24 119.4(4) . . ?
C24 C23 H23 120.3 . . ?
C19 C24 H24 119.8 . . ?
C23 C24 C19 120.4(4) . . ?
C23 C24 H24 119.8 . . ?
C26 C25 S2 118.0(3) . . ?
C30 C25 S2 121.5(3) . . ?
C30 C25 C26 120.5(4) . . ?
C25 C26 H26 120.4 . . ?
C25 C26 C27 119.2(4) . . ?
C27 C26 H26 120.4 . . ?
C26 C27 H27 119.4 . . ?
C28 C27 C26 121.3(4) . . ?
C28 C27 H27 119.4 . . ?
C27 C28 C29 118.1(4) . . ?
C27 C28 C31 120.5(4) . . ?
C29 C28 C31 121.4(4) . . ?
C28 C29 H29 119.0 . . ?
C28 C29 C30 122.0(4) . . ?
C30 C29 H29 119.0 . . ?
C25 C30 C29 119.1(4) . . ?
C25 C30 H30 120.5 . . ?
C29 C30 H30 120.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N32 C33 C34 123.9(4) . . ?
N32 C33 C38 117.8(4) . . ?
C34 C33 C38 118.3(4) . . ?
C33 C34 H34 119.4 . . ?
C35 C34 C33 121.3(4) . . ?
C35 C34 H34 119.4 . . ?
C34 C35 H35 119.5 . . ?
C34 C35 C36 121.0(4) . . ?
C36 C35 H35 119.5 . . ?
C35 C36 H36 120.7 . . ?
C37 C36 C35 118.6(4) . . ?
C37 C36 H36 120.7 . . ?
C36 C37 H37 119.0 . . ?
C36 C37 C38 122.0(4) . . ?
C38 C37 H37 119.0 . . ?
C33 C38 C37 118.8(4) . . ?
C33 C38 C39 126.1(4) . . ?
C37 C38 C39 115.0(4) . . ?
N40 C39 C38 128.6(4) . . ?
N40 C39 H39 115.7 . . ?
C38 C39 H39 115.7 . . ?
O6 C42 N41 125.5(4) . . ?
O6 C42 C43 117.3(4) . . ?
N41 C42 C43 117.2(4) . . ?
C44 C43 C42 121.5(4) . . ?
C48 C43 C42 119.4(4) . . ?
C48 C43 C44 119.1(4) . . ?
C43 C44 H44 119.9 . . ?
C45 C44 C43 120.2(4) . . ?
C45 C44 H44 119.9 . . ?
C44 C45 H45 119.9 . . ?
C46 C45 C44 120.2(4) . . ?
C46 C45 H45 119.9 . . ?
C45 C46 H46 119.9 . . ?
C45 C46 C47 120.2(4) . . ?
C47 C46 H46 119.9 . . ?
C46 C47 H47 120.1 . . ?
C48 C47 C46 119.7(4) . . ?
C48 C47 H47 120.1 . . ?
C43 C48 H48 119.7 . . ?
C47 C48 C43 120.6(4) . . ?
C47 C48 H48 119.7 . . ?
C1S O1S H1S 106(5) . . ?
O1S C1S H1SA 108.9 . . ?
O1S C1S H1SB 108.9 . . ?
O1S C1S C2S 113.2(5) . . ?
H1SA C1S H1SB 107.7 . . ?
C2S C1S H1SA 108.9 . . ?
C2S C1S H1SB 108.9 . . ?
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 . . ?
C3S O2S H2S 130.4(5) . . ?
O2S C3S H3SA 107.7 . . ?
O2S C3S H3SB 107.7 . . ?
H3SA C3S H3SB 107.1 . . ?
C4S C3S O2S 118.5(7) . . ?
C4S C3S H3SA 107.7 . . ?
C4S C3S H3SB 107.7 . . ?
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 . . ?
H1WA O1W H1WB 102(5) . . ?

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 O3 C18 N17 8.6(5) . . . . ?
Yb1 O3 C18 C19 -169.8(3) . . . . ?
Yb1 O6 C42 N41 5.0(6) . . . . ?
Yb1 O6 C42 C43 -175.4(3) . . . . ?
Yb1 N8 C9 C10 -174.6(3) . . . . ?
Yb1 N8 C9 C14 7.8(7) . . . . ?
Yb1 N16 N17 C18 0.6(4) . . . . ?
Yb1 N16 C15 C14 -11.4(7) . . . . ?
Yb1 N32 C33 C34 -174.7(3) . . . . ?
Yb1 N32 C33 C38 5.1(6) . . . . ?
Yb1 N40 N41 C42 -8.0(4) . . . . ?
Yb1 N40 C39 C38 5.9(7) . . . . ?
S1 N8 C9 C10 -0.7(6) . . . . ?
S1 N8 C9 C14 -178.3(3) . . . . ?
S1 C1 C2 C3 -173.9(4) . . . . ?
S1 C1 C6 C5 173.8(3) . . . . ?
S2 N32 C33 C34 0.8(6) . . . . ?
S2 N32 C33 C38 -179.3(3) . . . . ?
S2 C25 C26 C27 -175.8(3) . . . . ?
S2 C25 C30 C29 176.2(3) . . . . ?
O1 S1 N8 Yb1 -1.09(18) . . . . ?
O1 S1 N8 C9 -177.3(3) . . . . ?
O1 S1 C1 C2 97.1(4) . . . . ?
O1 S1 C1 C6 -77.7(4) . . . . ?
O2 S1 O1 Yb1 -125.30(18) . . . . ?
O2 S1 N8 Yb1 123.66(18) . . . . ?
O2 S1 N8 C9 -52.5(4) . . . . ?
O2 S1 C1 C2 -26.4(4) . . . . ?
O2 S1 C1 C6 158.8(4) . . . . ?
O3 C18 C19 C20 29.7(6) . . . . ?
O3 C18 C19 C24 -151.3(4) . . . . ?
O4 S2 N32 Yb1 -4.83(17) . . . . ?
O4 S2 N32 C33 177.9(3) . . . . ?
O4 S2 C25 C26 97.4(4) . . . . ?
O4 S2 C25 C30 -79.4(4) . . . . ?
O5 S2 O4 Yb1 -121.09(16) . . . . ?
O5 S2 N32 Yb1 119.36(17) . . . . ?
O5 S2 N32 C33 -57.9(4) . . . . ?
O5 S2 C25 C26 -25.4(4) . . . . ?
O5 S2 C25 C30 157.8(4) . . . . ?
O6 C42 C43 C44 -156.8(4) . . . . ?
O6 C42 C43 C48 20.9(6) . . . . ?
N8 S1 O1 Yb1 1.14(18) . . . . ?
N8 S1 C1 C2 -154.3(4) . . . . ?
N8 S1 C1 C6 30.9(4) . . . . ?
N8 C9 C10 C11 -178.0(4) . . . . ?
N8 C9 C14 C13 178.7(4) . . . . ?
N8 C9 C14 C15 2.1(6) . . . . ?
N16 N17 C18 O3 -5.7(6) . . . . ?
N16 N17 C18 C19 172.6(3) . . . . ?
N17 N16 C15 C14 172.7(4) . . . . ?
N17 C18 C19 C20 -148.7(4) . . . . ?
N17 C18 C19 C24 30.3(6) . . . . ?
N32 S2 O4 Yb1 5.01(18) . . . . ?
N32 S2 C25 C26 -153.8(3) . . . . ?
N32 S2 C25 C30 29.4(4) . . . . ?
N32 C33 C34 C35 -178.5(4) . . . . ?
N32 C33 C38 C37 179.2(4) . . . . ?
N32 C33 C38 C39 -4.6(6) . . . . ?
N40 N41 C42 O6 2.7(6) . . . . ?
N40 N41 C42 C43 -176.9(3) . . . . ?
N41 N40 C39 C38 -176.3(4) . . . . ?
N41 C42 C43 C44 22.9(6) . . . . ?
N41 C42 C43 C48 -159.5(4) . . . . ?
C1 S1 O1 Yb1 116.25(18) . . . . ?
C1 S1 N8 Yb1 -114.40(19) . . . . ?
C1 S1 N8 C9 69.4(4) . . . . ?
C1 C2 C3 C4 -0.4(7) . . . . ?
C2 C1 C6 C5 -1.0(7) . . . . ?
C2 C3 C4 C5 -0.1(8) . . . . ?
C2 C3 C4 C7 -179.2(5) . . . . ?
C3 C4 C5 C6 0.1(7) . . . . ?
C4 C5 C6 C1 0.5(7) . . . . ?
C6 C1 C2 C3 0.9(7) . . . . ?
C7 C4 C5 C6 179.2(4) . . . . ?
C9 C10 C11 C12 0.4(8) . . . . ?
C9 C14 C15 N16 0.4(7) . . . . ?
C10 C9 C14 C13 1.0(6) . . . . ?
C10 C9 C14 C15 -175.6(4) . . . . ?
C10 C11 C12 C13 -1.0(7) . . . . ?
C11 C12 C13 C14 1.6(7) . . . . ?
C12 C13 C14 C9 -1.6(6) . . . . ?
C12 C13 C14 C15 175.5(4) . . . . ?
C13 C14 C15 N16 -176.4(4) . . . . ?
C14 C9 C10 C11 -0.4(7) . . . . ?
C15 N16 N17 C18 177.4(4) . . . . ?
C18 C19 C20 C21 179.5(4) . . . . ?
C18 C19 C24 C23 179.2(4) . . . . ?
C19 C20 C21 C22 1.4(7) . . . . ?
C20 C19 C24 C23 -1.8(6) . . . . ?
C20 C21 C22 C23 -1.8(8) . . . . ?
C21 C22 C23 C24 0.4(7) . . . . ?
C22 C23 C24 C19 1.5(6) . . . . ?
C24 C19 C20 C21 0.4(7) . . . . ?
C25 S2 O4 Yb1 120.29(17) . . . . ?
C25 S2 N32 Yb1 -117.69(17) . . . . ?
C25 S2 N32 C33 65.1(4) . . . . ?
C25 C26 C27 C28 -0.9(7) . . . . ?
C26 C25 C30 C29 -0.5(7) . . . . ?
C26 C27 C28 C29 0.4(7) . . . . ?
C26 C27 C28 C31 179.6(4) . . . . ?
C27 C28 C29 C30 0.1(7) . . . . ?
C28 C29 C30 C25 0.0(7) . . . . ?
C30 C25 C26 C27 1.0(7) . . . . ?
C31 C28 C29 C30 -179.2(4) . . . . ?
C33 C34 C35 C36 -1.1(7) . . . . ?
C33 C38 C39 N40 -0.5(7) . . . . ?
C34 C33 C38 C37 -0.9(6) . . . . ?
C34 C33 C38 C39 175.3(4) . . . . ?
C34 C35 C36 C37 0.0(7) . . . . ?
C35 C36 C37 C38 0.6(7) . . . . ?
C36 C37 C38 C33 -0.1(6) . . . . ?
C36 C37 C38 C39 -176.8(4) . . . . ?
C37 C38 C39 N40 175.9(4) . . . . ?
C38 C33 C34 C35 1.6(6) . . . . ?
C39 N40 N41 C42 173.7(4) . . . . ?
C42 C43 C44 C45 176.6(4) . . . . ?
C42 C43 C48 C47 -177.6(4) . . . . ?
C43 C44 C45 C46 0.9(6) . . . . ?
C44 C43 C48 C47 0.1(6) . . . . ?
C44 C45 C46 C47 0.3(6) . . . . ?
C45 C46 C47 C48 -1.3(6) . . . . ?
C46 C47 C48 C43 1.1(6) . . . . ?
C48 C43 C44 C45 -1.1(6) . . . . ?

_olex2_exptl_crystal_mounting_method 'mounted on a needle'
_olex2_submission_special_instructions 'No special instructions were received'
