# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2011


data_global
_journal_name_full               'Dalton Trans.'
_journal_coden_cambridge         0222

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

# 2. SUBMISSION DETAILS

_publ_contact_author_name        'Bernhard Rieger'
_publ_contact_author_address     
;
WACKER-Lehrstuhl f\"ur Makromolekulare Chemie der
Technischen Universit\"at M\"unchen,
Lichtenbergstr. 4, 85747 Garching bei M\"unchen, Germany
;
_publ_contact_author_email       rieger@tum.de
_publ_contact_author_phone       '+49 89 289-13571'
_publ_contact_author_fax         '+49 89 289-13562'
loop_
_publ_author_name
_publ_author_address
'Anselment, Timo M. J.'
;
WACKER-Lehrstuhl fur Makromolekulare Chemie der
Technischen Universitat Munchen,
Lichtenbergstr. 4, 85747 Garching bei Munchen, Germany
;
'Anderson, Carly E.'
;
WACKER-Lehrstuhl fur Makromolekulare Chemie der
Technischen Universitat Munchen,
Lichtenbergstr. 4, 85747 Garching bei Munchen, Germany
;
'Rieger, Bernhard'
;WACKER-Lehrstuhl fur Makromolekulare Chemie der
Technischen Universitat M unchen,
Lichtenbergstr. 4, 85747 Garching bei Munchen, Germany
;
'Boeddinghaus, M. Bele'
;
Lehrstuhl f\"ur Anorganische Chemie mit Schwerpunkt
Neue Materialien der Technischen Universit\"at M\"unchen,
Lichtenbergstr. 4, 85747 Garching bei M\"unchen, Germany
;
'F\"assler, Thomas F.'
;
Lehrstuhl f\"ur Anorganische Chemie mit Schwerpunkt
Neue Materialien der Technischen Universit\"at M\"unchen,
Lichtenbergstr. 4, 85747 Garching bei M\"unchen, Germany
;
#=======================================================================

_audit_creation_method           'Jana2006 Version : 21/09/2010'

# 1. PROCESSING SUMMARY (IUCr Office Use Only)

_journal_date_recd_electronic    ?
_journal_date_to_coeditor        ?
_journal_date_from_coeditor      ?
_journal_date_accepted           ?
_journal_date_printers_first     ?
_journal_date_printers_final     ?
_journal_date_proofs_out         ?
_journal_date_proofs_in          ?
_journal_coeditor_name           ?
_journal_coeditor_code           ?
_journal_coeditor_notes          
; ?
;
_journal_techeditor_code         ?
_journal_paper_category          ?
_journal_techeditor_notes        
; ?
;
_journal_coden_ASTM              ?
_journal_year                    ?
_journal_volume                  ?
_journal_issue                   ?
_journal_page_first              ?
_journal_page_last               ?
_journal_suppl_publ_number       ?
_journal_suppl_publ_pages        ?
_publ_requested_category         ?

_publ_contact_letter             
; ?
;

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

# 3. TITLE AND AUTHOR LIST

_publ_section_title              
; ?
;
_publ_section_title_footnote     
; ?
;
loop_
_publ_author_footnote
; ? # footnote
;

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

# 4. TEXT

_publ_section_synopsis           
; ?
;
_publ_section_abstract           
; ?
;
_publ_section_comment            
; ?
;
_publ_section_introduction       
; ?
;
_publ_section_experimental       
; ?
;
_publ_section_exptl_prep         
; ?
;
_publ_section_exptl_refinement   
; ?
;
_publ_section_exptl_solution     
; ?
;
_publ_section_discussion         
; ?
;
_publ_section_acknowledgements   
; ?
;
_publ_section_references         
;
Petricek, V., Dusek, M. & Palatinus L. (2006). Jana2006.
Structure Determination Software Programs.
Institute of Physics, Praha, Czech Republic.

Palatinus L. & Chapuis G. (2007). J. Appl. Cryst. 40, 786-790.

Brandenburg, K. & Putz, H. (2005). DIAMOND Version 3.
Crystal Impact GbR, Postfach 1251, D-53002 Bonn, Germany.

Brown, I. D. (1996). J. Appl. Cryst. 29, 479-480.

;
_publ_section_figure_captions    
; ?
;
_publ_section_table_legends      
; ?
;

#=======================================================================
data_I
_database_code_depnum_ccdc_archive 'CCDC 816463'
#TrackingRef '- cif.cif'

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

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C43 H64 Cl1 K2 O18 P1 Pd1 S2'
_chemical_formula_weight         1184.10
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration .

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

# 6. CRYSTAL DATA

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a                   10.4999(9)
_cell_length_b                   16.624(1)
_cell_length_c                   16.890(1)
_cell_angle_alpha                83.955(4)
_cell_angle_beta                 78.587(4)
_cell_angle_gamma                79.133(4)
_cell_volume                     2831.0(3)
_cell_formula_units_Z            2

_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?
_cell_measurement_temperature    110(2)
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1228

_exptl_absorpt_coefficient_mu    0.687
_exptl_crystal_description       ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?

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

# 7. EXPERIMENTAL DATA

_exptl_special_details           ?

_diffrn_ambient_temperature      110(2)
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'X-ray tube rotating anode'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'Bruker APEX II'
_diffrn_measurement_device_type  ?
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_method       ?

_diffrn_reflns_number            11707
_diffrn_reflns_theta_min         1.23
_diffrn_reflns_theta_max         26.48
_diffrn_reflns_theta_full        26.48
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measured_fraction_theta_full 0.98
_diffrn_reflns_av_R_equivalents  0.0709
_diffrn_reflns_av_sigmaI/netI    0.0816
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_reduction_process ?

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

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

# 8. REFINEMENT DATA

_refine_special_details          
;
The structure of the compound were solved using Direct Methods in SHELX51
and refined on F2 using Jana200652. For one of the crown ether molecules
a second orientation could be detected but disorder hindered a free refinement
leading to nonsensical bond length and angles within the second orientation.
It was therefore refined with two orientations of a rigid body. The atomic
positions of the crown ether's main orientation were taken from the structure
solution and were used to define the rigid body. The ratio of the two
orientations refined to 0.769(6) : 0.231(6). The atoms of both crown ether
molecules were refined isotropically and the displacement parameters of the
crown ether with two positions were refined as one. All other non-hydrogen atoms
were refinend anisotropically. Due to heavy disorder of the solvent molecules
in the voids their contribution to the structure factors were modelled using
the SQUEEZE program in PLATON. The positions of the hydrogen atoms were
calculated using a riding model.
;

_reflns_number_total             11707
_reflns_number_gt                7210
_reflns_threshold_expression     I>3\s(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.1088
_refine_ls_wR_factor_gt          0.2304
_refine_ls_R_factor_all          0.1469
_refine_ls_wR_factor_ref         0.2383
_refine_ls_goodness_of_fit_ref   2.84
_refine_ls_goodness_of_fit_gt    3.50
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         11481
_refine_ls_number_parameters     369
_refine_ls_number_restraints     0
_refine_ls_number_constraints    1
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0004I^2^)
_refine_ls_hydrogen_treatment    mixed
_refine_ls_shift/su_max          0.0069
_refine_ls_shift/su_mean         0.0003
_refine_diff_density_max         ?
_refine_diff_density_min         ?
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
_refine_ls_abs_structure_Rogers  ?

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
C 0.003 0.002 'International Tables Vol C tables 4.2.6.8 and 6.1.1.4' 2.31
20.843901 1.02 10.2075 1.5886 0.5687 0.865 51.651199 0.2156
H 0.000 0.000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.4' 0.493002
10.5109 0.322912 26.1257 0.140191 3.14236 0.04081 57.799702 0.003038
N 0.006 0.003 'International Tables Vol C tables 4.2.6.8 and 6.1.1.4' 12.2126
0.0057 3.1322 9.8933 2.0125 28.997499 1.1663 0.5826 -11.529
O 0.011 0.006 'International Tables Vol C tables 4.2.6.8 and 6.1.1.4' 3.0485
13.2771 2.2868 5.7011 1.5463 0.3239 0.867 32.908901 0.2508
Pd -0.999 1.007 'International Tables Vol C tables 4.2.6.8 and 6.1.1.4' 19.3319
0.698655 15.5017 7.98929 5.29537 25.2052 0.605844 76.898598 5.26593
S 0.125 0.123 'International Tables Vol C tables 4.2.6.8 and 6.1.1.4' 6.9053
1.4679 5.2034 22.215099 1.4379 0.2536 1.5863 56.172001 0.8669
P 0.102 0.094 'International Tables Vol C tables 4.2.6.8 and 6.1.1.4' 6.4345
1.9067 4.1791 27.157 1.78 0.526 1.4908 68.164497 1.1149
K 0.201 0.249 'International Tables Vol C tables 4.2.6.8 and 6.1.1.4' 8.2186
12.7949 7.4398 0.7748 1.0519 213.186996 0.8659 41.684101 1.4228
Cl 0.148 0.159 'International Tables Vol C tables 4.2.6.8 and 6.1.1.4' 11.4604
0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784 -9.5574

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'Jana2006 (Petricek 2006)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.78352(3) 0.65247(3) 0.67611(2) Uani 0.0296(2) 2 1 d . . .
S1 S 0.5097(2) 0.77134(12) 0.66707(14) Uani 0.0397(8) 2 1 d . . .
S2 S 0.7705(3) 0.28146(12) 0.75061(13) Uani 0.0447(9) 2 1 d . . .
P P 0.6831(2) 0.59414(11) 0.59931(12) Uani 0.0289(7) 2 1 d . . .
Cl Cl 0.8926(2) 0.71012(12) 0.76203(13) Uani 0.0407(8) 2 1 d . . .
K1 K 0.6510(2) 0.34093(12) 0.94096(12) Uani 0.0504(8) 2 1 d . . .
K2 K 0.8998(2) 0.07192(12) 0.63928(13) Uani 0.0554(9) 2 1 d . . .
O1 O 0.4092(6) 0.8346(3) 0.7019(4) Uani 0.050(2) 2 1 d . . .
O2 O 0.5686(6) 0.7889(3) 0.5842(4) Uani 0.049(3) 2 1 d . . .
O3 O 0.6108(6) 0.7427(3) 0.7200(4) Uani 0.043(2) 2 1 d . . .
O4 O 0.8483(7) 0.3166(4) 0.7970(4) Uani 0.058(3) 2 1 d . . .
O5 O 0.6320(7) 0.2854(4) 0.7923(4) Uani 0.052(3) 2 1 d . . .
O6 O 0.8305(8) 0.2003(4) 0.7233(4) Uani 0.071(3) 2 1 d . . .
O7 O 0.81390(9) 0.46307(6) 0.93755(7) Uiso 0.078(2) 2 1 d . . .
O8 O 0.57192(16) 0.49459(7) 0.86322(4) Uiso 0.069(2) 2 1 d . . .
O9 O 0.38713(6) 0.39077(6) 0.92011(5) Uiso 0.076(2) 2 1 d . . .
O10 O 0.45942(10) 0.24044(6) 1.00014(8) Uiso 0.084(2) 2 1 d . . .
O11 O 0.66702(10) 0.22811(3) 1.08063(3) Uiso 0.108(3) 2 1 d . . .
O12 O 0.88417(9) 0.31103(8) 1.01079(5) Uiso 0.101(3) 2 1 d . . .
C1 C 0.949390(19) 0.571111(12) 0.641660(16) Uani 0.038(3) 2 1 d . . .
C2 C 0.7006(9) 0.6304(4) 0.4905(5) Uani 0.033(3) 2 1 d . . .
C3 C 0.8275(6) 0.6287(4) 0.4465(4) Uani 0.042(3) 2 1 d . . .
C4 C 0.8447(7) 0.6485(4) 0.3608(4) Uani 0.059(4) 2 1 d . . .
C5 C 0.7393(5) 0.6749(4) 0.3255(5) Uani 0.050(4) 2 1 d . . .
C6 C 0.6170(6) 0.6772(4) 0.3701(4) Uani 0.042(3) 2 1 d . . .
C7 C 0.5940(6) 0.6566(4) 0.4513(4) Uani 0.036(3) 2 1 d . . .
C8 C 0.5039(8) 0.6088(5) 0.6374(5) Uani 0.033(3) 2 1 d . . .
C9 C 0.4312(8) 0.6850(4) 0.6679(5) Uani 0.031(3) 2 1 d . . .
C10 C 0.2969(5) 0.6928(4) 0.7005(4) Uani 0.038(3) 2 1 d . . .
C11 C 0.2312(6) 0.6261(4) 0.7048(4) Uani 0.043(3) 2 1 d . . .
C12 C 0.2989(5) 0.5520(4) 0.6749(4) Uani 0.035(3) 2 1 d . . .
C13 C 0.4324(5) 0.5435(4) 0.6420(4) Uani 0.037(3) 2 1 d . . .
C14 C 0.7290(7) 0.4821(4) 0.5945(4) Uani 0.029(3) 2 1 d . . .
C15 C 0.7373(5) 0.4304(3) 0.6644(4) Uani 0.028(3) 2 1 d . . .
C16 C 0.7598(8) 0.3475(4) 0.6601(5) Uani 0.031(3) 2 1 d . . .
C17 C 0.7766(5) 0.3110(4) 0.5880(4) Uani 0.034(3) 2 1 d . . .
C18 C 0.7706(5) 0.3620(4) 0.5184(4) Uani 0.043(3) 2 1 d . . .
C19 C 0.7407(5) 0.4468(4) 0.5201(4) Uani 0.035(3) 2 1 d . . .
C20 C 0.78695(4) 0.51859(2) 0.86911(4) Uiso 0.093(4) 2 1 d . . .
C21 C 0.645722(15) 0.55938(4) 0.87697(2) Uiso 0.051(2) 2 1 d . . .
C22 C 0.44102(6) 0.52269(4) 0.86609(3) Uiso 0.067(3) 2 1 d . . .
C23 C 0.38777(4) 0.451668(17) 0.85413(4) Uiso 0.088(4) 2 1 d . . .
C24 C 0.33613(5) 0.32223(2) 0.91380(3) Uiso 0.082(4) 2 1 d . . .
C25 C 0.32614(7) 0.271314(19) 0.98409(2) Uiso 0.078(3) 2 1 d . . .
C26 C 0.45736(4) 0.19950(3) 1.07209(4) Uiso 0.106(5) 2 1 d . . .
C27 C 0.59321(2) 0.16617(4) 1.08203(2) Uiso 0.113(5) 2 1 d . . .
C28 C 0.77834(4) 0.20749(4) 1.09392(3) Uiso 0.181(9) 2 1 d . . .
C29 C 0.87038(4) 0.26894(2) 1.09068(4) Uiso 0.088(4) 2 1 d . . .
C30 C 0.94323(5) 0.377122(19) 1.00610(3) Uiso 0.103(5) 2 1 d . . .
C31 C 0.93844(7) 0.428052(18) 0.93330(3) Uiso 0.086(4) 2 1 d . . .
H1c3 H 0.90236 0.614472 0.473024 Uiso 0.0503 2 1 d . . .
H1c4 H 0.931782 0.642749 0.328703 Uiso 0.0708 2 1 d . . .
H1c5 H 0.750756 0.692055 0.268825 Uiso 0.0604 2 1 d . . .
H1c6 H 0.542754 0.69426 0.343361 Uiso 0.0509 2 1 d . . .
H1c7 H 0.505399 0.66009 0.481035 Uiso 0.0431 2 1 d . . .
H1c10 H 0.249257 0.74415 0.720164 Uiso 0.0457 2 1 d . . .
H1c11 H 0.139236 0.631484 0.728429 Uiso 0.0514 2 1 d . . .
H1c12 H 0.253226 0.506682 0.677047 Uiso 0.0425 2 1 d . . .
H1c13 H 0.47763 0.491996 0.62162 Uiso 0.0447 2 1 d . . .
H1c15 H 0.72709 0.453239 0.715671 Uiso 0.0336 2 1 d . . .
H1c17 H 0.791948 0.252327 0.586452 Uiso 0.0414 2 1 d . . .
H1c18 H 0.787596 0.338047 0.467271 Uiso 0.0513 2 1 d . . .
H1c19 H 0.728101 0.48089 0.471755 Uiso 0.0414 2 1 d . . .
H1c20 H 0.812215 0.489537 0.820687 Uiso 0.1113 2 1 d . . .
H2c20 H 0.842289 0.559669 0.861329 Uiso 0.1113 2 1 d . . .
H1c21 H 0.614249 0.576986 0.93078 Uiso 0.0615 2 1 d . . .
H2c21 H 0.637542 0.603511 0.835801 Uiso 0.0615 2 1 d . . .
H1c22 H 0.428994 0.563593 0.822407 Uiso 0.0799 2 1 d . . .
H2c22 H 0.402046 0.541597 0.918678 Uiso 0.0799 2 1 d . . .
H1c23 H 0.299763 0.468875 0.843646 Uiso 0.1055 2 1 d . . .
H2c23 H 0.436411 0.427577 0.805519 Uiso 0.1055 2 1 d . . .
H1c24 H 0.38978 0.29211 0.870018 Uiso 0.0987 2 1 d . . .
H2c24 H 0.250788 0.338392 0.898987 Uiso 0.0987 2 1 d . . .
H1c25 H 0.285695 0.226005 0.977015 Uiso 0.0935 2 1 d . . .
H2c25 H 0.27524 0.301957 1.028267 Uiso 0.0935 2 1 d . . .
H1c26 H 0.409104 0.155268 1.075266 Uiso 0.1272 2 1 d . . .
H2c26 H 0.416439 0.236063 1.113767 Uiso 0.1272 2 1 d . . .
H1c27 H 0.592489 0.133264 1.132312 Uiso 0.1353 2 1 d . . .
H2c27 H 0.634682 0.13045 1.039726 Uiso 0.1353 2 1 d . . .
H1c28 H 0.823108 0.162509 1.062065 Uiso 0.2178 2 1 d . . .
H2c28 H 0.776643 0.173729 1.143737 Uiso 0.2178 2 1 d . . .
H1c29 H 0.832612 0.308033 1.130517 Uiso 0.1054 2 1 d . . .
H2c29 H 0.955101 0.240244 1.09982 Uiso 0.1054 2 1 d . . .
H1c31 H 0.991783 0.469489 0.931112 Uiso 0.1028 2 1 d . . .
H2c31 H 0.964852 0.39473 0.887804 Uiso 0.1028 2 1 d . . .
H1c1 H 0.931354 0.516276 0.654694 Uiso 0.0461 2 1 d . . .
H2c1 H 0.978911 0.579234 0.584324 Uiso 0.0461 2 1 d . . .
H3c1 H 1.016762 0.579142 0.669584 Uiso 0.0461 2 1 d . . .
H1c30 H 1.033408 0.359494 1.012306 Uiso 0.1242 2 1 d . . .
H2c30 H 0.904225 0.409068 1.051674 Uiso 0.1242 2 1 d . . .
O13a O 0.913592 0.141281 0.483469 Uiso 0.1249(16) 2 0.769(6) d . . .
O14a O 0.70334 0.059659 0.559683 Uiso 0.1249(16) 2 0.769(6) d . . .
O15a O 0.680846 -0.001964 0.711878 Uiso 0.1249(16) 2 0.769(6) d . . .
O16a O 0.921278 -0.043125 0.769387 Uiso 0.1249(16) 2 0.769(6) d . . .
O17a O 1.117453 0.066758 0.727379 Uiso 0.1249(16) 2 0.769(6) d . . .
O18a O 1.143782 0.119747 0.554857 Uiso 0.1249(16) 2 0.769(6) d . . .
C32a C 0.834962 0.1168 0.433487 Uiso 0.1249(16) 2 0.769(6) d . . .
H32aa H 0.871174 0.062434 0.415075 Uiso 0.1154 2 0.769(6) d . . .
H32ba H 0.825658 0.155571 0.387024 Uiso 0.1154 2 0.769(6) d . . .
C33a C 0.707466 0.117596 0.490916 Uiso 0.1249(16) 2 0.769(6) d . . .
H33aa H 0.679908 0.17211 0.51051 Uiso 0.1154 2 0.769(6) d . . .
H33ba H 0.642261 0.109157 0.460592 Uiso 0.1154 2 0.769(6) d . . .
C34a C 0.567522 0.066535 0.598255 Uiso 0.1249(16) 2 0.769(6) d . . .
H34aa H 0.511158 0.0576 0.562084 Uiso 0.1154 2 0.769(6) d . . .
H34ba H 0.533775 0.118433 0.62261 Uiso 0.1154 2 0.769(6) d . . .
C35a C 0.588747 -0.004281 0.660162 Uiso 0.1249(16) 2 0.769(6) d . . .
H35aa H 0.504088 -0.008711 0.694295 Uiso 0.1154 2 0.769(6) d . . .
H35ba H 0.617536 -0.054113 0.631687 Uiso 0.1154 2 0.769(6) d . . .
C36a C 0.700347 -0.071063 0.767866 Uiso 0.1249(16) 2 0.769(6) d . . .
H36aa H 0.719545 -0.120486 0.738753 Uiso 0.1154 2 0.769(6) d . . .
H36ba H 0.618847 -0.072689 0.80638 Uiso 0.1154 2 0.769(6) d . . .
C37a C 0.807584 -0.071751 0.813027 Uiso 0.1249(16) 2 0.769(6) d . . .
H37aa H 0.772382 -0.038589 0.858909 Uiso 0.1154 2 0.769(6) d . . .
H37ba H 0.833961 -0.12761 0.834363 Uiso 0.1154 2 0.769(6) d . . .
C38a C 0.994568 -0.019224 0.821461 Uiso 0.1249(16) 2 0.769(6) d . . .
H38aa H 1.003707 -0.060271 0.866186 Uiso 0.1078 2 0.769(6) d . . .
H38ba H 0.950907 0.032693 0.843206 Uiso 0.1078 2 0.769(6) d . . .
C39a C 1.126205 -0.011017 0.772222 Uiso 0.1249(16) 2 0.769(6) d . . .
H39aa H 1.190258 -0.015556 0.807412 Uiso 0.1078 2 0.769(6) d . . .
H39ba H 1.155012 -0.054624 0.735435 Uiso 0.1078 2 0.769(6) d . . .
C40a C 1.232273 0.077615 0.670509 Uiso 0.1249(16) 2 0.769(6) d . . .
H40aa H 1.265571 0.028392 0.641485 Uiso 0.1078 2 0.769(6) d . . .
H40ba H 1.299943 0.08685 0.69848 Uiso 0.1078 2 0.769(6) d . . .
C41a C 1.201934 0.148956 0.612189 Uiso 0.1249(16) 2 0.769(6) d . . .
H41aa H 1.141459 0.193244 0.639752 Uiso 0.1078 2 0.769(6) d . . .
H41ba H 1.28194 0.169058 0.585973 Uiso 0.1078 2 0.769(6) d . . .
C42a C 1.117175 0.18023 0.491617 Uiso 0.1249(16) 2 0.769(6) d . . .
H42aa H 1.199255 0.192372 0.459031 Uiso 0.1078 2 0.769(6) d . . .
H42ba H 1.067246 0.230445 0.514265 Uiso 0.1078 2 0.769(6) d . . .
C43a C 1.039857 0.148199 0.440327 Uiso 0.0898 2 0.769(6) d . . .
H43aa H 1.032636 0.185067 0.392324 Uiso 0.1078 2 0.769(6) d . . .
H43ba H 1.08556 0.094815 0.423114 Uiso 0.1078 2 0.769(6) d . . .
O13b O 1.010(2) 0.1564(12) 0.4987(11) Uiso 0.1249(16) 2 0.231(6) d . . .
O14b O 0.766(2) 0.1063(12) 0.5027(11) Uiso 0.1249(16) 2 0.231(6) d . . .
O15b O 0.642(2) 0.0302(12) 0.6327(11) Uiso 0.1249(16) 2 0.231(6) d . . .
O16b O 0.809(2) -0.0568(12) 0.7367(11) Uiso 0.1249(16) 2 0.231(6) d . . .
O17b O 1.025(2) 0.0157(12) 0.7709(11) Uiso 0.1249(16) 2 0.231(6) d . . .
O18b O 1.163(2) 0.0866(12) 0.6193(11) Uiso 0.1249(16) 2 0.231(6) d . . .
C32b C 0.968(2) 0.1556(12) 0.4236(11) Uiso 0.1249(16) 2 0.231(6) d . . .
H32ab H 1.001(2) 0.1034(12) 0.3997(11) Uiso 0.1154 2 0.231(6) d . . .
H32bb H 0.995(2) 0.1996(12) 0.3853(11) Uiso 0.1154 2 0.231(6) d . . .
C33b C 0.822(2) 0.1688(12) 0.4505(11) Uiso 0.1249(16) 2 0.231(6) d . . .
H33ab H 0.796(2) 0.2195(12) 0.4777(11) Uiso 0.1154 2 0.231(6) d . . .
H33bb H 0.782(2) 0.1771(12) 0.4024(11) Uiso 0.1154 2 0.231(6) d . . .
C34b C 0.626(2) 0.1293(12) 0.5104(11) Uiso 0.1249(16) 2 0.231(6) d . . .
H34ab H 0.597(2) 0.1366(12) 0.4585(11) Uiso 0.1154 2 0.231(6) d . . .
H34bb H 0.591(2) 0.1779(12) 0.5402(11) Uiso 0.1154 2 0.231(6) d . . .
C35b C 0.593(2) 0.0520(12) 0.5585(11) Uiso 0.1249(16) 2 0.231(6) d . . .
H35ab H 0.498(2) 0.0569(12) 0.5710(11) Uiso 0.1154 2 0.231(6) d . . .
H35bb H 0.626(2) 0.0068(12) 0.5239(11) Uiso 0.1154 2 0.231(6) d . . .
C36b C 0.612(2) -0.0443(12) 0.6749(11) Uiso 0.1249(16) 2 0.231(6) d . . .
H36ab H 0.638(2) -0.0874(12) 0.6375(11) Uiso 0.1154 2 0.231(6) d . . .
H36bb H 0.518(2) -0.0381(12) 0.6933(11) Uiso 0.1154 2 0.231(6) d . . .
C37b C 0.678(2) -0.0703(12) 0.7454(11) Uiso 0.1249(16) 2 0.231(6) d . . .
H37ab H 0.625(2) -0.0418(12) 0.7914(11) Uiso 0.1154 2 0.231(6) d . . .
H37bb H 0.678(2) -0.1285(12) 0.7583(11) Uiso 0.1154 2 0.231(6) d . . .
C38b C 0.845(2) -0.0560(12) 0.8125(11) Uiso 0.1249(16) 2 0.231(6) d . . .
H38ab H 0.818(2) -0.1017(12) 0.8484(11) Uiso 0.1078 2 0.231(6) d . . .
H38bb H 0.803(2) -0.0053(12) 0.8373(11) Uiso 0.1078 2 0.231(6) d . . .
C39b C 0.991(2) -0.0630(12) 0.7972(11) Uiso 0.1249(16) 2 0.231(6) d . . .
H39ab H 1.025(2) -0.0836(12) 0.8464(11) Uiso 0.1078 2 0.231(6) d . . .
H39bb H 1.031(2) -0.1013(12) 0.7560(11) Uiso 0.1078 2 0.231(6) d . . .
C40b C 1.162(2) 0.0151(12) 0.7446(11) Uiso 0.1249(16) 2 0.231(6) d . . .
H40ab H 1.199(2) -0.0302(12) 0.7108(11) Uiso 0.1078 2 0.231(6) d . . .
H40bb H 1.205(2) 0.0075(12) 0.7911(11) Uiso 0.1078 2 0.231(6) d . . .
C41b C 1.184(2) 0.0939(12) 0.6980(11) Uiso 0.1249(16) 2 0.231(6) d . . .
H41ab H 1.123(2) 0.1397(12) 0.7226(11) Uiso 0.1078 2 0.231(6) d . . .
H41bb H 1.273(2) 0.1027(12) 0.6964(11) Uiso 0.1078 2 0.231(6) d . . .
C42b C 1.190(2) 0.1557(12) 0.5659(11) Uiso 0.1249(16) 2 0.231(6) d . . .
H42ab H 1.283(2) 0.1580(12) 0.5563(11) Uiso 0.1078 2 0.231(6) d . . .
H42bb H 1.142(2) 0.2058(12) 0.5897(11) Uiso 0.1078 2 0.231(6) d . . .
C43b C 1.148(2) 0.1481(12) 0.4878(11) Uiso 0.0898 2 0.231(6) d . . .
H43ab H 1.178(2) 0.1903(12) 0.4480(11) Uiso 0.1078 2 0.231(6) d . . .
H43bb H 1.188(2) 0.0950(12) 0.4676(11) Uiso 0.1078 2 0.231(6) d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_type_symbol
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Pd1 Pd 0.0213(4) 0.0295(3) 0.0395(4) -0.0079(2) -0.0057(3) -0.0020(2)
S1 S 0.0316(14) 0.0326(11) 0.0554(14) -0.0062(9) -0.0072(11) -0.0056(9)
S2 S 0.0569(18) 0.0350(11) 0.0364(13) -0.0035(11) 0.0005(12) -0.0014(9)
P P 0.0209(12) 0.0297(10) 0.0364(12) -0.0066(9) -0.0031(9) -0.0034(8)
Cl Cl 0.0328(14) 0.0384(11) 0.0561(14) -0.0102(9) -0.0124(11) -0.0117(9)
K1 K 0.0603(16) 0.0480(11) 0.0386(11) -0.0094(10) -0.0012(10) 0.0013(9)
K2 K 0.0656(17) 0.0450(11) 0.0565(13) -0.0222(11) -0.0052(12) 0.0045(9)
O1 O 0.036(4) 0.037(3) 0.073(4) 0.005(3) -0.005(3) -0.018(3)
O2 O 0.041(4) 0.044(3) 0.063(4) -0.017(3) -0.002(3) -0.003(3)
O3 O 0.032(4) 0.043(3) 0.057(4) -0.007(3) -0.013(3) -0.013(3)
O4 O 0.071(6) 0.064(4) 0.041(4) -0.008(4) -0.023(4) 0.006(3)
O5 O 0.058(5) 0.047(4) 0.047(4) -0.014(3) 0.007(3) -0.001(3)
O6 O 0.104(7) 0.038(3) 0.051(4) 0.022(4) 0.003(4) -0.008(3)
C1 C 0.031(5) 0.046(5) 0.043(5) -0.017(4) -0.002(4) -0.017(4)
C2 C 0.036(5) 0.031(4) 0.036(5) -0.014(4) -0.009(4) 0.004(3)
C3 C 0.028(6) 0.053(5) 0.043(5) -0.010(4) -0.002(4) 0.003(4)
C4 C 0.055(8) 0.060(6) 0.054(6) -0.019(5) 0.012(6) 0.008(5)
C5 C 0.052(7) 0.063(6) 0.040(6) -0.012(5) -0.024(5) 0.014(4)
C6 C 0.032(6) 0.051(5) 0.044(5) -0.003(4) -0.016(4) 0.007(4)
C7 C 0.021(5) 0.047(5) 0.041(5) -0.004(4) -0.010(4) -0.005(4)
C8 C 0.029(5) 0.034(4) 0.036(5) -0.008(4) -0.008(4) 0.001(3)
C9 C 0.027(5) 0.033(4) 0.037(5) -0.007(3) -0.012(4) -0.004(3)
C10 C 0.024(5) 0.047(5) 0.044(5) 0.000(4) -0.011(4) -0.006(4)
C11 C 0.014(5) 0.070(6) 0.046(5) -0.011(4) -0.006(4) -0.005(4)
C12 C 0.023(5) 0.050(5) 0.033(5) -0.013(4) -0.003(4) 0.004(4)
C13 C 0.034(6) 0.035(4) 0.045(5) -0.013(4) -0.008(4) -0.002(4)
C14 C 0.023(5) 0.029(4) 0.033(4) -0.010(3) 0.005(4) 0.000(3)
C15 C 0.020(4) 0.039(4) 0.026(4) -0.005(3) -0.004(3) -0.006(3)
C16 C 0.027(5) 0.036(4) 0.029(4) -0.003(3) -0.007(4) -0.003(3)
C17 C 0.037(6) 0.034(4) 0.032(5) -0.001(4) -0.010(4) 0.000(3)
C18 C 0.059(7) 0.034(4) 0.034(5) -0.003(4) -0.009(5) -0.007(4)
C19 C 0.033(5) 0.037(4) 0.035(5) -0.007(4) -0.006(4) -0.009(3)

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

# 10. MOLECULAR GEOMETRY

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pd1 P . . 2.220(2) yes
Pd1 Cl . . 2.387(3) yes
Pd1 O3 . . 2.184(5) yes
Pd1 C1 . . 2.0193(4) yes
S1 O1 . . 1.425(6) yes
S1 O2 . . 1.438(6) yes
S1 O3 . . 1.500(7) yes
S1 C9 . . 1.782(9) yes
S2 K1 . . 3.390(3) yes
S2 O4 . . 1.468(8) yes
S2 O5 . . 1.478(7) yes
S2 O6 . . 1.458(6) yes
S2 C16 . . 1.796(8) yes
P C2 . . 1.858(8) yes
P C8 . . 1.842(8) yes
P C14 . . 1.840(7) yes
K1 O4 . . 2.874(6) yes
K1 O5 . . 2.820(7) yes
K1 O7 . . 2.880(3) yes
K1 O8 . . 2.804(2) yes
K1 O9 . . 2.819(2) yes
K1 O10 . . 2.821(3) yes
K1 O11 . . 2.867(2) yes
K1 O12 . . 2.862(3) yes
K2 O6 . . 2.597(7) yes
K2 O13a . . 2.748(2) yes
K2 O14a . . 2.724(3) yes
K2 O15a . . 2.816(2) yes
K2 O16a . . 2.772(2) yes
K2 O17a . . 2.947(3) yes
K2 O18a . . 2.883(2) yes
K2 O13b . . 2.789(19) yes
K2 O14b . . 2.89(2) yes
K2 O15b . . 2.94(2) yes
K2 O16b . . 2.76(2) yes
K2 O17b . . 2.79(2) yes
K2 O18b . . 2.77(2) yes
O7 C20 . . 1.4404(12) yes
O7 C31 . . 1.3185(11) yes
O8 C21 . . 1.5011(16) yes
O8 C22 . . 1.3586(17) yes
O9 C23 . . 1.4244(10) yes
O9 C24 . . 1.3692(11) yes
O10 C25 . . 1.4647(13) yes
O10 C26 . . 1.3272(13) yes
O11 C27 . . 1.3965(10) yes
O11 C28 . . 1.2127(10) yes
O12 C29 . . 1.4468(11) yes
O12 C30 . . 1.3481(14) yes
C1 H1c1 . . 0.9600(2) yes
C1 H2c1 . . 0.9600(3) yes
C1 H3c1 . . 0.9600(3) yes
C2 C3 . . 1.387(10) yes
C2 C7 . . 1.389(11) yes
C3 C4 . . 1.433(10) yes
C3 H1c3 . . 0.960(7) yes
C4 C5 . . 1.340(10) yes
C4 H1c4 . . 0.960(7) yes
C5 C6 . . 1.350(8) yes
C5 H1c5 . . 0.960(8) yes
C6 C7 . . 1.364(9) yes
C6 H1c6 . . 0.960(7) yes
C7 H1c7 . . 0.960(6) yes
C8 C9 . . 1.439(10) yes
C8 C13 . . 1.420(11) yes
C9 C10 . . 1.396(10) yes
C10 C11 . . 1.401(10) yes
C10 H1c10 . . 0.960(6) yes
C11 C12 . . 1.391(9) yes
C11 H1c11 . . 0.960(6) yes
C12 C13 . . 1.388(7) yes
C12 H1c12 . . 0.960(7) yes
C13 H1c13 . . 0.960(6) yes
C14 C15 . . 1.392(9) yes
C14 C19 . . 1.417(11) yes
C15 C16 . . 1.361(9) yes
C15 H1c15 . . 0.960(7) yes
C16 C17 . . 1.383(10) yes
C17 C18 . . 1.380(9) yes
C17 H1c17 . . 0.960(7) yes
C18 C19 . . 1.388(8) yes
C18 H1c18 . . 0.960(7) yes
C19 H1c19 . . 0.960(6) yes
C20 C21 . . 1.4961(4) yes
C20 H1c20 . . 0.9600(6) yes
C20 H2c20 . . 0.9600(4) yes
C21 H1c21 . . 0.9600(4) yes
C21 H2c21 . . 0.9600(5) yes
C22 C23 . . 1.4461(8) yes
C22 H1c22 . . 0.9600(5) yes
C22 H2c22 . . 0.9600(4) yes
C23 H1c23 . . 0.9600(5) yes
C23 H2c23 . . 0.9600(5) yes
C24 C25 . . 1.3818(6) yes
C24 H1c24 . . 0.9600(4) yes
C24 H2c24 . . 0.9600(5) yes
C25 H1c25 . . 0.9600(5) yes
C25 H2c25 . . 0.9600(4) yes
C26 C27 . . 1.4653(5) yes
C26 H1c26 . . 0.9600(5) yes
C26 H2c26 . . 0.9600(5) yes
C27 H1c27 . . 0.9600(5) yes
C27 H2c27 . . 0.9600(5) yes
C28 C29 . . 1.5233(8) yes
C28 H1c28 . . 0.9600(6) yes
C28 H2c28 . . 0.9600(5) yes
C29 H1c29 . . 0.9600(6) yes
C29 H2c29 . . 0.9600(4) yes
C30 C31 . . 1.4215(6) yes
C30 H1c30 . . 0.9600(5) yes
C30 H2c30 . . 0.9600(4) yes
C31 H1c31 . . 0.9600(6) yes
C31 H2c31 . . 0.9600(4) yes
O13a C32a . . 1.4265 yes
O13a C43a . . 1.3998 yes
O13a O13b . . 1.17(2) yes
O13a C32b . . 1.085(18) yes
O13a C33b . . 1.20(2) yes
O14a C33a . . 1.4279 yes
O14a C34a . . 1.4345 yes
O14a O14b . . 1.32(2) yes
O14a O15b . . 1.359(18) yes
O14a C34b . . 1.55(2) yes
O14a C35b . . 1.19(2) yes
O15a C35a . . 1.4336 yes
O15a C36a . . 1.4195 yes
O15a O15b . . 1.49(2) yes
O15a C36b . . 1.37(2) yes
O15a C37b . . 1.22(2) yes
O16a C37a . . 1.4096 yes
O16a C38a . . 1.4073 yes
O16a O16b . . 1.46(2) yes
O16a C38b . . 1.01(2) yes
O16a C39b . . 0.94(2) yes
O17a C39a . . 1.4249 yes
O17a C40a . . 1.4128 yes
O17a O17b . . 1.45(2) yes
O17a C40b . . 0.942(19) yes
O17a C41b . . 0.93(2) yes
O17a H41ab . . 1.22(2) yes
O18a C41a . . 1.4111 yes
O18a C42a . . 1.4198 yes
O18a O18b . . 1.204(19) yes
O18a C42b . . 0.89(2) yes
O18a C43b . . 1.176(19) yes
C32a H32aa . . 0.97 yes
C32a H32ba . . 0.97 yes
C32a C33a . . 1.4884 yes
C32a O14b . . 1.261(18) yes
C32a C33b . . 0.92(2) yes
C32a H33bb . . 1.174(19) yes
C33a H33aa . . 0.97 yes
C33a H33ba . . 0.97 yes
C33a O14b . . 0.67(2) yes
C33a C34b . . 0.85(2) yes
C34a H34aa . . 0.97 yes
C34a H34ba . . 0.97 yes
C34a C35a . . 1.5043 yes
C34a O15b . . 1.12(2) yes
C34a C35b . . 0.722(19) yes
C34a H35ab . . 0.98(2) yes
C35a H35aa . . 0.97 yes
C35a H35ba . . 0.97 yes
C35a O15b . . 0.91(2) yes
C35a C36b . . 0.702(19) yes
C35a H36bb . . 1.05(2) yes
C36a H36aa . . 0.97 yes
C36a H36ba . . 0.97 yes
C36a C37a . . 1.4775 yes
C36a O16b . . 1.21(2) yes
C36a C37b . . 0.48(2) yes
C36a H37ab . . 0.887(19) yes
C36a H37bb . . 1.06(2) yes
C37a H37aa . . 0.97 yes
C37a H37ba . . 0.97 yes
C37a O16b . . 1.284(19) yes
C37a C38b . . 0.51(2) yes
C37a H38ab . . 0.748(19) yes
C37a H38bb . . 1.21(2) yes
C38a H38aa . . 0.97 yes
C38a H38ba . . 0.97 yes
C38a C39a . . 1.4876 yes
C38a O17b . . 1.014(19) yes
C38a C39b . . 0.88(2) yes
C38a H39ab . . 1.118(19) yes
C39a H39aa . . 0.97 yes
C39a H39ba . . 0.97 yes
C39a O17b . . 1.07(2) yes
C39a C40b . . 0.70(2) yes
C39a H40ab . . 1.196(18) yes
C39a H40bb . . 1.05(2) yes
C40a H40aa . . 0.97 yes
C40a H40ba . . 0.97 yes
C40a C41a . . 1.4879 yes
C40a O18b . . 1.22(2) yes
C40a C41b . . 0.654(18) yes
C40a H41bb . . 0.86(2) yes
C41a H41aa . . 0.97 yes
C41a H41ba . . 0.97 yes
C41a O18b . . 1.17(2) yes
C41a C42b . . 0.81(2) yes
C41a H42ab . . 1.158(19) yes
C41a H42bb . . 1.110(19) yes
C42a H42aa . . 0.97 yes
C42a H42ba . . 0.97 yes
C42a C43a . . 1.4938 yes
C42a O13b . . 1.24(2) yes
C42a C42b . . 1.57(2) yes
C42a C43b . . 0.571(19) yes
C42a H43ab . . 0.895(19) yes
C43a H43aa . . 0.97 yes
C43a H43ba . . 0.97 yes
C43a O13b . . 0.989(19) yes
C43a C32b . . 0.84(2) yes
C43a H32ab . . 1.24(2) yes
C43a H32bb . . 1.290(19) yes
C43a C43b . . 1.51(2) yes
O13b C32b . . 1.43(3) yes
O13b C43b . . 1.40(3) yes
O14b C33b . . 1.43(3) yes
O14b C34b . . 1.43(3) yes
O15b C35b . . 1.43(3) yes
O15b C36b . . 1.42(3) yes
O16b C37b . . 1.41(3) yes
O16b C38b . . 1.41(3) yes
O17b C39b . . 1.42(3) yes
O17b C40b . . 1.41(3) yes
O18b C41b . . 1.41(3) yes
O18b C42b . . 1.42(3) yes
C32b H43aa . . 0.95(2) yes
C32b H32ab . . 0.97(3) yes
C32b H32bb . . 0.97(3) yes
C32b C33b . . 1.49(3) yes
C33b H32ba . . 1.11(2) yes
C33b H33ab . . 0.97(3) yes
C33b H33bb . . 0.97(3) yes
C34b H33aa . . 0.99(2) yes
C34b H33ba . . 0.91(2) yes
C34b H34ab . . 0.97(3) yes
C34b H34bb . . 0.97(3) yes
C34b C35b . . 1.50(3) yes
C35b H34aa . . 0.84(2) yes
C35b H35ab . . 0.97(3) yes
C35b H35bb . . 0.97(3) yes
C36b H35aa . . 1.18(2) yes
C36b H35ba . . 0.75(2) yes
C36b H36ab . . 0.97(3) yes
C36b H36bb . . 0.97(3) yes
C36b C37b . . 1.48(3) yes
C37b H36aa . . 0.873(19) yes
C37b H36ba . . 1.093(18) yes
C37b H37ab . . 0.97(3) yes
C37b H37bb . . 0.97(3) yes
C38b H37aa . . 1.005(18) yes
C38b H37ba . . 1.23(2) yes
C38b H38ab . . 0.97(3) yes
C38b H38bb . . 0.97(3) yes
C38b C39b . . 1.49(3) yes
C39b H38aa . . 1.21(2) yes
C39b H39ab . . 0.97(3) yes
C39b H39bb . . 0.97(3) yes
C40b H39aa . . 1.20(2) yes
C40b H39ba . . 1.20(2) yes
C40b H40ab . . 0.97(3) yes
C40b H40bb . . 0.97(3) yes
C40b C41b . . 1.49(3) yes
C41b H40ba . . 1.20(2) yes
C41b H41ab . . 0.97(3) yes
C41b H41bb . . 0.97(3) yes
C42b H41ba . . 1.15(2) yes
C42b H42ab . . 0.97(3) yes
C42b H42bb . . 0.97(3) yes
C42b C43b . . 1.49(3) yes
C43b H42aa . . 1.02(2) yes
C43b H43ab . . 0.97(3) yes
C43b H43bb . . 0.97(3) yes

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
P Pd1 Cl . . . 177.68(7) yes
P Pd1 O3 . . . 95.24(19) yes
P Pd1 C1 . . . 88.74(5) yes
Cl Pd1 O3 . . . 85.75(19) yes
Cl Pd1 C1 . . . 90.25(5) yes
O3 Pd1 C1 . . . 175.93(18) yes
O1 S1 O2 . . . 115.3(3) yes
O1 S1 O3 . . . 111.5(4) yes
O1 S1 C9 . . . 105.9(4) yes
O2 S1 O3 . . . 112.3(4) yes
O2 S1 C9 . . . 106.3(4) yes
O3 S1 C9 . . . 104.6(4) yes
K1 S2 O4 . . . 57.2(3) yes
K1 S2 O5 . . . 55.2(3) yes
K1 S2 O6 . . . 129.8(3) yes
K1 S2 C16 . . . 124.5(2) yes
O4 S2 O5 . . . 112.0(4) yes
O4 S2 O6 . . . 114.6(5) yes
O4 S2 C16 . . . 106.8(4) yes
O5 S2 O6 . . . 112.8(4) yes
O5 S2 C16 . . . 104.1(4) yes
O6 S2 C16 . . . 105.6(4) yes
Pd1 P C2 . . . 117.3(3) yes
Pd1 P C8 . . . 110.9(3) yes
Pd1 P C14 . . . 116.8(3) yes
C2 P C8 . . . 105.0(4) yes
C2 P C14 . . . 102.1(3) yes
C8 P C14 . . . 103.1(4) yes
S2 K1 O4 . . . 25.43(17) yes
S2 K1 O5 . . . 25.47(15) yes
S2 K1 O7 . . . 97.65(8) yes
S2 K1 O8 . . . 84.64(6) yes
S2 K1 O9 . . . 96.12(8) yes
S2 K1 O10 . . . 102.78(8) yes
S2 K1 O11 . . . 121.84(7) yes
S2 K1 O12 . . . 102.04(8) yes
O4 K1 O5 . . . 50.8(2) yes
O4 K1 O7 . . . 74.87(16) yes
O4 K1 O8 . . . 84.57(13) yes
O4 K1 O9 . . . 117.11(17) yes
O4 K1 O10 . . . 125.07(17) yes
O4 K1 O11 . . . 119.91(14) yes
O4 K1 O12 . . . 80.16(16) yes
O5 K1 O7 . . . 118.09(15) yes
O5 K1 O8 . . . 82.23(13) yes
O5 K1 O9 . . . 72.96(15) yes
O5 K1 O10 . . . 81.67(15) yes
O5 K1 O11 . . . 120.42(14) yes
O5 K1 O12 . . . 125.14(15) yes
O7 K1 O8 . . . 63.41(6) yes
O7 K1 O9 . . . 119.49(7) yes
O7 K1 O10 . . . 159.57(8) yes
O7 K1 O11 . . . 110.46(9) yes
O7 K1 O12 . . . 56.82(6) yes
O8 K1 O9 . . . 59.73(6) yes
O8 K1 O10 . . . 118.35(9) yes
O8 K1 O11 . . . 153.44(8) yes
O8 K1 O12 . . . 120.22(9) yes
O9 K1 O10 . . . 58.64(6) yes
O9 K1 O11 . . . 110.83(8) yes
O9 K1 O12 . . . 161.79(8) yes
O10 K1 O11 . . . 57.93(5) yes
O10 K1 O12 . . . 117.62(7) yes
O11 K1 O12 . . . 60.26(5) yes
O6 K2 O13a . . . 101.96(15) yes
O6 K2 O14a . . . 109.5(2) yes
O6 K2 O15a . . . 95.44(18) yes
O6 K2 O16a . . . 96.54(15) yes
O6 K2 O17a . . . 75.3(2) yes
O6 K2 O18a . . . 94.19(19) yes
O6 K2 O13b . . . 94.7(4) yes
O6 K2 O14b . . . 106.8(4) yes
O6 K2 O15b . . . 101.6(4) yes
O6 K2 O16b . . . 106.9(4) yes
O6 K2 O17b . . . 79.9(4) yes
O6 K2 O18b . . . 90.9(5) yes
O13a K2 O14a . . . 62.29(5) yes
O13a K2 O15a . . . 119.30(10) yes
O13a K2 O16a . . . 161.33(8) yes
O13a K2 O17a . . . 120.69(8) yes
O13a K2 O18a . . . 60.92(4) yes
O13a K2 O13b . . . 24.5(5) yes
O13a K2 O14b . . . 35.4(4) yes
O13a K2 O15b . . . 89.4(4) yes
O13a K2 O16b . . . 140.7(5) yes
O13a K2 O17b . . . 148.9(4) yes
O13a K2 O18b . . . 85.3(4) yes
O14a K2 O15a . . . 57.06(5) yes
O14a K2 O16a . . . 113.63(8) yes
O14a K2 O17a . . . 174.16(8) yes
O14a K2 O18a . . . 121.63(8) yes
O14a K2 O13b . . . 86.7(5) yes
O14a K2 O14b . . . 27.0(4) yes
O14a K2 O15b . . . 27.4(4) yes
O14a K2 O16b . . . 83.0(5) yes
O14a K2 O17b . . . 146.9(5) yes
O14a K2 O18b . . . 144.2(4) yes
O15a K2 O16a . . . 60.65(4) yes
O15a K2 O17a . . . 119.93(7) yes
O15a K2 O18a . . . 170.00(8) yes
O15a K2 O13b . . . 143.7(5) yes
O15a K2 O14b . . . 83.9(4) yes
O15a K2 O15b . . . 29.9(4) yes
O15a K2 O16b . . . 32.9(4) yes
O15a K2 O17b . . . 91.1(4) yes
O15a K2 O18b . . . 152.4(4) yes
O16a K2 O17a . . . 61.80(5) yes
O16a K2 O18a . . . 115.54(9) yes
O16a K2 O13b . . . 151.6(4) yes
O16a K2 O14b . . . 139.3(4) yes
O16a K2 O15b . . . 89.3(4) yes
O16a K2 O16b . . . 30.7(5) yes
O16a K2 O17b . . . 33.5(5) yes
O16a K2 O18b . . . 91.9(4) yes
O17a K2 O18a . . . 60.29(5) yes
O17a K2 O13b . . . 96.3(5) yes
O17a K2 O14b . . . 156.0(4) yes
O17a K2 O15b . . . 149.9(4) yes
O17a K2 O16b . . . 92.4(5) yes
O17a K2 O17b . . . 29.0(5) yes
O17a K2 O18b . . . 36.6(4) yes
O18a K2 O13b . . . 37.4(5) yes
O18a K2 O14b . . . 95.8(4) yes
O18a K2 O15b . . . 148.9(4) yes
O18a K2 O16b . . . 140.2(4) yes
O18a K2 O17b . . . 88.0(4) yes
O18a K2 O18b . . . 24.5(4) yes
O13b K2 O14b . . . 59.8(6) yes
O13b K2 O15b . . . 113.8(6) yes
O13b K2 O16b . . . 158.1(6) yes
O13b K2 O17b . . . 124.9(7) yes
O13b K2 O18b . . . 61.8(6) yes
O14b K2 O15b . . . 54.0(6) yes
O14b K2 O16b . . . 109.2(7) yes
O14b K2 O17b . . . 171.9(6) yes
O14b K2 O18b . . . 119.9(6) yes
O15b K2 O16b . . . 59.3(6) yes
O15b K2 O17b . . . 121.0(6) yes
O15b K2 O18b . . . 167.3(6) yes
O16b K2 O17b . . . 64.0(7) yes
O16b K2 O18b . . . 119.8(6) yes
O17b K2 O18b . . . 63.5(6) yes
Pd1 O3 S1 . . . 118.7(3) yes
S2 O4 K1 . . . 97.3(3) yes
S2 O5 K1 . . . 99.4(4) yes
S2 O6 K2 . . . 162.8(5) yes
K1 O7 C20 . . . 104.02(7) yes
K1 O7 C31 . . . 110.34(7) yes
C20 O7 C31 . . . 114.81(7) yes
K1 O8 C21 . . . 113.53(9) yes
K1 O8 C22 . . . 118.77(9) yes
C21 O8 C22 . . . 113.10(8) yes
K1 O9 C23 . . . 106.80(5) yes
K1 O9 C24 . . . 108.39(6) yes
C23 O9 C24 . . . 117.54(7) yes
K1 O10 C25 . . . 116.85(7) yes
K1 O10 C26 . . . 120.26(9) yes
C25 O10 C26 . . . 111.78(7) yes
K1 O11 C27 . . . 111.65(7) yes
K1 O11 C28 . . . 113.17(7) yes
C27 O11 C28 . . . 117.37(6) yes
K1 O12 C29 . . . 114.82(7) yes
K1 O12 C30 . . . 114.08(7) yes
C29 O12 C30 . . . 112.52(8) yes
Pd1 C1 H1c1 . . . 109.471(19) yes
Pd1 C1 H2c1 . . . 109.471(19) yes
Pd1 C1 H3c1 . . . 109.47(2) yes
H1c1 C1 H2c1 . . . 109.47(2) yes
H1c1 C1 H3c1 . . . 109.47(2) yes
H2c1 C1 H3c1 . . . 109.47(2) yes
P C2 C3 . . . 117.5(6) yes
P C2 C7 . . . 123.3(6) yes
C3 C2 C7 . . . 119.2(7) yes
C2 C3 C4 . . . 118.8(7) yes
C2 C3 H1c3 . . . 120.6(7) yes
C4 C3 H1c3 . . . 120.6(6) yes
C3 C4 C5 . . . 120.1(6) yes
C3 C4 H1c4 . . . 120.0(7) yes
C5 C4 H1c4 . . . 120.0(7) yes
C4 C5 C6 . . . 119.6(7) yes
C4 C5 H1c5 . . . 120.2(6) yes
C6 C5 H1c5 . . . 120.2(6) yes
C5 C6 C7 . . . 123.1(7) yes
C5 C6 H1c6 . . . 118.4(6) yes
C7 C6 H1c6 . . . 118.4(6) yes
C2 C7 C6 . . . 119.0(6) yes
C2 C7 H1c7 . . . 120.5(7) yes
C6 C7 H1c7 . . . 120.5(7) yes
P C8 C9 . . . 122.0(7) yes
P C8 C13 . . . 121.1(5) yes
C9 C8 C13 . . . 116.8(7) yes
S1 C9 C8 . . . 121.3(6) yes
S1 C9 C10 . . . 118.0(5) yes
C8 C9 C10 . . . 120.6(8) yes
C9 C10 C11 . . . 120.4(6) yes
C9 C10 H1c10 . . . 119.8(7) yes
C11 C10 H1c10 . . . 119.8(5) yes
C10 C11 C12 . . . 120.2(5) yes
C10 C11 H1c11 . . . 119.9(6) yes
C12 C11 H1c11 . . . 119.9(7) yes
C11 C12 C13 . . . 120.1(6) yes
C11 C12 H1c12 . . . 120.0(5) yes
C13 C12 H1c12 . . . 120.0(6) yes
C8 C13 C12 . . . 122.0(6) yes
C8 C13 H1c13 . . . 119.0(5) yes
C12 C13 H1c13 . . . 119.0(7) yes
P C14 C15 . . . 121.2(5) yes
P C14 C19 . . . 119.6(5) yes
C15 C14 C19 . . . 118.8(6) yes
C14 C15 C16 . . . 120.0(6) yes
C14 C15 H1c15 . . . 120.0(6) yes
C16 C15 H1c15 . . . 120.0(6) yes
S2 C16 C15 . . . 119.6(6) yes
S2 C16 C17 . . . 117.7(5) yes
C15 C16 C17 . . . 122.7(6) yes
C16 C17 C18 . . . 117.5(6) yes
C16 C17 H1c17 . . . 121.3(6) yes
C18 C17 H1c17 . . . 121.3(6) yes
C17 C18 C19 . . . 122.1(6) yes
C17 C18 H1c18 . . . 119.0(6) yes
C19 C18 H1c18 . . . 119.0(6) yes
C14 C19 C18 . . . 118.7(6) yes
C14 C19 H1c19 . . . 120.7(6) yes
C18 C19 H1c19 . . . 120.7(7) yes
O7 C20 C21 . . . 113.51(5) yes
O7 C20 H1c20 . . . 109.47(5) yes
O7 C20 H2c20 . . . 109.47(6) yes
C21 C20 H1c20 . . . 109.47(5) yes
C21 C20 H2c20 . . . 109.47(4) yes
H1c20 C20 H2c20 . . . 105.10(4) yes
O8 C21 C20 . . . 105.66(7) yes
O8 C21 H1c21 . . . 109.47(5) yes
O8 C21 H2c21 . . . 109.47(5) yes
C20 C21 H1c21 . . . 109.47(4) yes
C20 C21 H2c21 . . . 109.47(3) yes
H1c21 C21 H2c21 . . . 113.03(6) yes
O8 C22 C23 . . . 104.66(7) yes
O8 C22 H1c22 . . . 109.47(6) yes
O8 C22 H2c22 . . . 109.47(6) yes
C23 C22 H1c22 . . . 109.47(5) yes
C23 C22 H2c22 . . . 109.47(5) yes
H1c22 C22 H2c22 . . . 113.88(5) yes
O9 C23 C22 . . . 114.13(6) yes
O9 C23 H1c23 . . . 109.47(4) yes
O9 C23 H2c23 . . . 109.47(4) yes
C22 C23 H1c23 . . . 109.47(3) yes
C22 C23 H2c23 . . . 109.47(4) yes
H1c23 C23 H2c23 . . . 104.37(6) yes
O9 C24 C25 . . . 113.21(6) yes
O9 C24 H1c24 . . . 109.47(5) yes
O9 C24 H2c24 . . . 109.47(4) yes
C25 C24 H1c24 . . . 109.47(3) yes
C25 C24 H2c24 . . . 109.47(5) yes
H1c24 C24 H2c24 . . . 105.46(5) yes
O10 C25 C24 . . . 108.17(6) yes
O10 C25 H1c25 . . . 109.47(5) yes
O10 C25 H2c25 . . . 109.47(7) yes
C24 C25 H1c25 . . . 109.47(5) yes
C24 C25 H2c25 . . . 109.47(3) yes
H1c25 C25 H2c25 . . . 110.74(6) yes
O10 C26 C27 . . . 108.87(5) yes
O10 C26 H1c26 . . . 109.47(7) yes
O10 C26 H2c26 . . . 109.47(5) yes
C27 C26 H1c26 . . . 109.47(4) yes
C27 C26 H2c26 . . . 109.47(5) yes
H1c26 C26 H2c26 . . . 110.07(4) yes
O11 C27 C26 . . . 111.97(6) yes
O11 C27 H1c27 . . . 109.47(5) yes
O11 C27 H2c27 . . . 109.47(4) yes
C26 C27 H1c27 . . . 109.47(3) yes
C26 C27 H2c27 . . . 109.47(4) yes
H1c27 C27 H2c27 . . . 106.85(6) yes
O11 C28 C29 . . . 122.26(6) yes
O11 C28 H1c28 . . . 109.47(6) yes
O11 C28 H2c28 . . . 109.47(5) yes
C29 C28 H1c28 . . . 109.47(3) yes
C29 C28 H2c28 . . . 109.47(5) yes
H1c28 C28 H2c28 . . . 92.68(6) yes
O12 C29 C28 . . . 107.83(7) yes
O12 C29 H1c29 . . . 109.47(6) yes
O12 C29 H2c29 . . . 109.47(5) yes
C28 C29 H1c29 . . . 109.47(4) yes
C28 C29 H2c29 . . . 109.47(3) yes
H1c29 C29 H2c29 . . . 111.06(7) yes
O12 C30 C31 . . . 114.20(6) yes
O12 C30 H1c30 . . . 109.47(5) yes
O12 C30 H2c30 . . . 109.47(5) yes
C31 C30 H1c30 . . . 109.47(5) yes
C31 C30 H2c30 . . . 109.47(3) yes
H1c30 C30 H2c30 . . . 104.29(5) yes
O7 C31 C30 . . . 105.62(6) yes
O7 C31 H1c31 . . . 109.47(5) yes
O7 C31 H2c31 . . . 109.47(8) yes
C30 C31 H1c31 . . . 109.47(5) yes
C30 C31 H2c31 . . . 109.47(3) yes
H1c31 C31 H2c31 . . . 113.07(5) yes
K2 O13a C32a . . . 118.31(5) yes
K2 O13a C43a . . . 116.26(5) yes
K2 O13a O13b . . . 79.8(9) yes
K2 O13a C32b . . . 152.0(11) yes
K2 O13a C33b . . . 126.3(9) yes
C32a O13a C43a . . . 111.3591 yes
C32a O13a O13b . . . 155.4(9) yes
C32a O13a C32b . . . 79.0(13) yes
C32a O13a C33b . . . 39.7(10) yes
C43a O13a O13b . . . 44.1(9) yes
C43a O13a C32b . . . 36.8(12) yes
C43a O13a C33b . . . 117.3(9) yes
O13b O13a C32b . . . 78.3(15) yes
O13b O13a C33b . . . 143.2(14) yes
C32b O13a C33b . . . 81.3(15) yes
K2 O14a C33a . . . 108.76(4) yes
K2 O14a C34a . . . 123.15(4) yes
K2 O14a O14b . . . 83.3(10) yes
K2 O14a O15b . . . 85.2(10) yes
K2 O14a C34b . . . 127.2(9) yes
K2 O14a C35b . . . 152.1(9) yes
C33a O14a C34a . . . 106.4777 yes
C33a O14a O14b . . . 27.9(10) yes
C33a O14a O15b . . . 151.6(8) yes
C33a O14a C34b . . . 32.8(7) yes
C33a O14a C35b . . . 92.7(9) yes
C34a O14a O14b . . . 132.2(9) yes
C34a O14a O15b . . . 47.0(9) yes
C34a O14a C34b . . . 73.8(7) yes
C34a O14a C35b . . . 30.1(9) yes
O14b O14a O15b . . . 162.1(13) yes
O14b O14a C34b . . . 59.2(12) yes
O14b O14a C35b . . . 120.4(13) yes
O15b O14a C34b . . . 119.4(11) yes
O15b O14a C35b . . . 68.0(13) yes
C34b O14a C35b . . . 65.0(13) yes
K2 O15a C35a . . . 115.08(5) yes
K2 O15a C36a . . . 118.36(4) yes
K2 O15a O15b . . . 79.7(9) yes
K2 O15a C36b . . . 127.2(8) yes
K2 O15a C37b . . . 129.4(10) yes
C35a O15a C36a . . . 115.8234 yes
C35a O15a O15b . . . 36.1(9) yes
C35a O15a C36b . . . 28.9(8) yes
C35a O15a C37b . . . 97.1(11) yes
C36a O15a O15b . . . 146.7(9) yes
C36a O15a C36b . . . 88.7(8) yes
C36a O15a C37b . . . 19.2(11) yes
O15b O15a C36b . . . 59.4(12) yes
O15b O15a C37b . . . 127.9(14) yes
C36b O15a C37b . . . 69.5(14) yes
K2 O16a C37a . . . 119.54(5) yes
K2 O16a C38a . . . 110.62(5) yes
K2 O16a O16b . . . 74.2(7) yes
K2 O16a C38b . . . 124.8(11) yes
K2 O16a C39b . . . 131.4(12) yes
C37a O16a C38a . . . 111.4883 yes
C37a O16a O16b . . . 53.1(7) yes
C37a O16a C38b . . . 15.2(13) yes
C37a O16a C39b . . . 108.4(12) yes
C38a O16a O16b . . . 160.5(7) yes
C38a O16a C38b . . . 96.9(13) yes
C38a O16a C39b . . . 37.9(13) yes
O16b O16a C38b . . . 66.5(15) yes
O16b O16a C39b . . . 150.2(15) yes
C38b O16a C39b . . . 99.7(17) yes
K2 O17a C39a . . . 104.47(4) yes
K2 O17a C40a . . . 108.57(4) yes
K2 O17a O17b . . . 69.6(9) yes
K2 O17a C40b . . . 118.5(15) yes
K2 O17a C41b . . . 112.7(13) yes
K2 O17a H41ab . . . 99.6(11) yes
C39a O17a C40a . . . 114.4266 yes
C39a O17a O17b . . . 43.9(8) yes
C39a O17a C40b . . . 25.5(12) yes
C39a O17a C41b . . . 130.1(12) yes
C39a O17a H41ab . . . 149.9(10) yes
C40a O17a O17b . . . 151.3(8) yes
C40a O17a C40b . . . 89.1(12) yes
C40a O17a C41b . . . 22.4(12) yes
C40a O17a H41ab . . . 73.5(9) yes
O17b O17a C40b . . . 68.8(15) yes
O17b O17a C41b . . . 173.2(14) yes
O17b O17a H41ab . . . 135.1(12) yes
C40b O17a C41b . . . 104.9(18) yes
C40b O17a H41ab . . . 141.6(18) yes
C41b O17a H41ab . . . 51.6(15) yes
K2 O18a C41a . . . 107.48(5) yes
K2 O18a C42a . . . 109.22(4) yes
K2 O18a O18b . . . 72.6(11) yes
K2 O18a C42b . . . 131.2(12) yes
K2 O18a C43b . . . 117.8(11) yes
C41a O18a C42a . . . 112.3303 yes
C41a O18a O18b . . . 52.4(11) yes
C41a O18a C42b . . . 32.2(12) yes
C41a O18a C43b . . . 123.7(12) yes
C42a O18a O18b . . . 162.7(10) yes
C42a O18a C42b . . . 82.4(12) yes
C42a O18a C43b . . . 23.1(9) yes
O18b O18a C42b . . . 84.0(17) yes
O18b O18a C43b . . . 168.5(14) yes
C42b O18a C43b . . . 91.6(17) yes
O13a C32a H32aa . . . 111.5789 yes
O13a C32a H32ba . . . 111.5797 yes
O13a C32a C33a . . . 100.9701 yes
O13a C32a O14b . . . 79.1(11) yes
O13a C32a C33b . . . 56.5(14) yes
O13a C32a H33bb . . . 106.9(12) yes
H32aa C32a H32ba . . . 109.3783 yes
H32aa C32a C33a . . . 111.5779 yes
H32aa C32a O14b . . . 106.3(9) yes
H32aa C32a C33b . . . 165.8(14) yes
H32aa C32a H33bb . . . 132.9(10) yes
H32ba C32a C33a . . . 111.5779 yes
H32ba C32a O14b . . . 134.7(9) yes
H32ba C32a C33b . . . 71.9(12) yes
H32ba C32a H33bb . . . 28.2(9) yes
C33a C32a O14b . . . 26.6(10) yes
C33a C32a C33b . . . 80.0(13) yes
C33a C32a H33bb . . . 86.0(9) yes
O14b C32a C33b . . . 80.2(15) yes
O14b C32a H33bb . . . 106.8(13) yes
C33b C32a H33bb . . . 53.6(17) yes
O14a C33a C32a . . . 118.134 yes
O14a C33a H33aa . . . 107.7746 yes
O14a C33a H33ba . . . 107.7759 yes
O14a C33a O14b . . . 67.1(16) yes
O14a C33a C33b . . . 128.7(7) yes
O14a C33a C34b . . . 81.7(13) yes
C32a C33a H33aa . . . 107.7754 yes
C32a C33a H33ba . . . 107.7766 yes
C32a C33a O14b . . . 57.5(15) yes
C32a C33a C33b . . . 34.2(7) yes
C32a C33a C34b . . . 159.9(13) yes
H33aa C33a H33ba . . . 107.1302 yes
H33aa C33a O14b . . . 101.1(18) yes
H33aa C33a C33b . . . 73.7(7) yes
H33aa C33a C34b . . . 65.7(15) yes
H33ba C33a O14b . . . 151.3(18) yes
H33ba C33a C33b . . . 121.0(8) yes
H33ba C33a C34b . . . 59.6(15) yes
O14b C33a C33b . . . 62.6(18) yes
O14b C33a C34b . . . 141(2) yes
O14a C34a H34aa . . . 112.5993 yes
O14a C34a H34ba . . . 112.5998 yes
O14a C34a C35a . . . 95.7351 yes
O14a C34a O15b . . . 63.0(10) yes
O14a C34a C35b . . . 55.9(19) yes
O14a C34a H35ab . . . 123.1(11) yes
H34aa C34a H34ba . . . 110.1019 yes
H34aa C34a C35a . . . 112.5998 yes
H34aa C34a O15b . . . 139.1(11) yes
H34aa C34a C35b . . . 57.3(19) yes
H34aa C34a H35ab . . . 10.8(11) yes
H34ba C34a C35a . . . 112.6005 yes
H34ba C34a O15b . . . 108.4(11) yes
H34ba C34a C35b . . . 138.3(15) yes
H34ba C34a H35ab . . . 105.4(11) yes
C35a C34a O15b . . . 36.9(11) yes
C35a C34a C35b . . . 108.6(15) yes
C35a C34a H35ab . . . 107.0(11) yes
O15b C34a C35b . . . 100.3(19) yes
O15b C34a H35ab . . . 138.5(16) yes
C35b C34a H35ab . . . 67(2) yes
O15a C35a C34a . . . 117.7796 yes
O15a C35a H35aa . . . 107.8611 yes
O15a C35a H35ba . . . 107.8605 yes
O15a C35a O15b . . . 75.4(14) yes
O15a C35a C36b . . . 70(2) yes
O15a C35a H36bb . . . 106.7(12) yes
C34a C35a H35aa . . . 107.8607 yes
C34a C35a H35ba . . . 107.8608 yes
C34a C35a O15b . . . 47.6(13) yes
C34a C35a C36b . . . 157.2(15) yes
C34a C35a H36bb . . . 127.3(11) yes
H35aa C35a H35ba . . . 107.1741 yes
H35aa C35a O15b . . . 146.0(12) yes
H35aa C35a C36b . . . 88.1(16) yes
H35aa C35a H36bb . . . 27.2(10) yes
H35ba C35a O15b . . . 103.6(12) yes
H35ba C35a C36b . . . 50.6(16) yes
H35ba C35a H36bb . . . 82.2(11) yes
O15b C35a C36b . . . 123(2) yes
O15b C35a H36bb . . . 173.1(16) yes
C36b C35a H36bb . . . 63(2) yes
O15a C36a H36aa . . . 108.6423 yes
O15a C36a H36ba . . . 108.6417 yes
O15a C36a C37a . . . 114.4766 yes
O15a C36a O16b . . . 73.2(9) yes
O15a C36a C37b . . . 56(2) yes
O15a C36a H37ab . . . 76.8(12) yes
O15a C36a H37bb . . . 121.3(11) yes
H36aa C36a H36ba . . . 107.5883 yes
H36aa C36a C37a . . . 108.6415 yes
H36aa C36a O16b . . . 88.7(10) yes
H36aa C36a C37b . . . 64(2) yes
H36aa C36a H37ab . . . 132.5(16) yes
H36aa C36a H37bb . . . 29.5(10) yes
H36ba C36a C37a . . . 108.6412 yes
H36ba C36a O16b . . . 161.4(10) yes
H36ba C36a C37b . . . 91(2) yes
H36ba C36a H37ab . . . 34.7(13) yes
H36ba C36a H37bb . . . 78.1(10) yes
C37a C36a O16b . . . 56.0(10) yes
C37a C36a C37b . . . 160(2) yes
C37a C36a H37ab . . . 111.2(15) yes
C37a C36a H37bb . . . 117.8(11) yes
O16b C36a C37b . . . 104(3) yes
O16b C36a H37ab . . . 135.4(17) yes
O16b C36a H37bb . . . 117.4(14) yes
C37b C36a H37ab . . . 85(3) yes
C37b C36a H37bb . . . 66(3) yes
H37ab C36a H37bb . . . 106.2(19) yes
O16a C37a C36a . . . 116.5216 yes
O16a C37a H37aa . . . 108.1619 yes
O16a C37a H37ba . . . 108.1609 yes
O16a C37a O16b . . . 65.6(10) yes
O16a C37a C38b . . . 31(2) yes
O16a C37a H38ab . . . 115.4(17) yes
O16a C37a H38bb . . . 74.5(9) yes
C36a C37a H37aa . . . 108.1609 yes
C36a C37a H37ba . . . 108.161 yes
C36a C37a O16b . . . 51.4(10) yes
C36a C37a C38b . . . 139(2) yes
C36a C37a H38ab . . . 122.3(19) yes
C36a C37a H38bb . . . 111.6(10) yes
H37aa C37a H37ba . . . 107.3296 yes
H37aa C37a O16b . . . 132.4(9) yes
H37aa C37a C38b . . . 79(2) yes
H37aa C37a H38ab . . . 77.1(15) yes
H37aa C37a H38bb . . . 36.8(9) yes
H37ba C37a O16b . . . 119.6(9) yes
H37ba C37a C38b . . . 108(2) yes
H37ba C37a H38ab . . . 30.4(15) yes
H37ba C37a H38bb . . . 133.3(9) yes
O16b C37a C38b . . . 93(2) yes
O16b C37a H38ab . . . 150.0(18) yes
O16b C37a H38bb . . . 104.2(13) yes
C38b C37a H38ab . . . 99(3) yes
C38b C37a H38bb . . . 51(2) yes
H38ab C37a H38bb . . . 104.8(19) yes
O16a C38a H38aa . . . 110.3847 yes
O16a C38a H38ba . . . 110.3858 yes
O16a C38a C39a . . . 106.6959 yes
O16a C38a O17b . . . 81.1(14) yes
O16a C38a C39b . . . 40.8(14) yes
O16a C38a H39ab . . . 93.4(12) yes
H38aa C38a H38ba . . . 108.6031 yes
H38aa C38a C39a . . . 110.3849 yes
H38aa C38a O17b . . . 156.6(12) yes
H38aa C38a C39b . . . 81.1(12) yes
H38aa C38a H39ab . . . 28.0(10) yes
H38ba C38a C39a . . . 110.3863 yes
H38ba C38a O17b . . . 84.9(11) yes
H38ba C38a C39b . . . 149.3(14) yes
H38ba C38a H39ab . . . 136.6(10) yes
C39a C38a O17b . . . 46.2(12) yes
C39a C38a C39b . . . 92.1(13) yes
C39a C38a H39ab . . . 95.8(10) yes
O17b C38a C39b . . . 97.2(17) yes
O17b C38a H39ab . . . 135.9(14) yes
C39b C38a H39ab . . . 56.5(17) yes
O17a C39a C38a . . . 109.2175 yes
O17a C39a H39aa . . . 109.8345 yes
O17a C39a H39ba . . . 109.835 yes
O17a C39a O17b . . . 69.2(11) yes
O17a C39a C40b . . . 35.2(16) yes
O17a C39a H40ab . . . 80.4(9) yes
O17a C39a H40bb . . . 83.6(10) yes
C38a C39a H39aa . . . 109.8354 yes
C38a C39a H39ba . . . 109.8362 yes
C38a C39a O17b . . . 43.0(10) yes
C38a C39a C40b . . . 144.5(16) yes
C38a C39a H40ab . . . 142.9(12) yes
C38a C39a H40bb . . . 127.5(10) yes
H39aa C39a H39ba . . . 108.2695 yes
H39aa C39a O17b . . . 139.2(11) yes
H39aa C39a C40b . . . 89.7(19) yes
H39aa C39a H40ab . . . 99.3(11) yes
H39aa C39a H40bb . . . 27.1(10) yes
H39ba C39a O17b . . . 110.0(12) yes
H39ba C39a C40b . . . 90.5(16) yes
H39ba C39a H40ab . . . 36.8(11) yes
H39ba C39a H40bb . . . 112.7(10) yes
O17b C39a C40b . . . 103(2) yes
O17b C39a H40ab . . . 119.7(15) yes
O17b C39a H40bb . . . 135.0(16) yes
C40b C39a H40ab . . . 54.2(19) yes
C40b C39a H40bb . . . 63(2) yes
H40ab C39a H40bb . . . 88.4(15) yes
O17a C40a H40aa . . . 109.6429 yes
O17a C40a H40ba . . . 109.6441 yes
O17a C40a C41a . . . 110.0813 yes
O17a C40a O18b . . . 86.4(9) yes
O17a C40a C41b . . . 33(2) yes
O17a C40a H41bb . . . 103.1(12) yes
H40aa C40a H40ba . . . 108.1554 yes
H40aa C40a C41a . . . 109.6436 yes
H40aa C40a O18b . . . 77.9(9) yes
H40aa C40a C41b . . . 143(2) yes
H40aa C40a H41bb . . . 128.3(13) yes
H40ba C40a C41a . . . 109.6441 yes
H40ba C40a O18b . . . 158.7(10) yes
H40ba C40a C41b . . . 93(2) yes
H40ba C40a H41bb . . . 20.9(13) yes
C41a C40a O18b . . . 50.1(10) yes
C41a C40a C41b . . . 90.3(17) yes
C41a C40a H41bb . . . 94.7(13) yes
O18b C40a C41b . . . 93(2) yes
O18b C40a H41bb . . . 144.1(16) yes
C41b C40a H41bb . . . 79(2) yes
O18a C41a C40a . . . 105.8841 yes
O18a C41a H41aa . . . 110.5597 yes
O18a C41a H41ba . . . 110.5596 yes
O18a C41a O18b . . . 54.6(10) yes
O18a C41a C42b . . . 35.8(16) yes
O18a C41a H42ab . . . 82.7(12) yes
O18a C41a H42bb . . . 77.7(12) yes
C40a C41a H41aa . . . 110.5587 yes
C40a C41a H41ba . . . 110.5589 yes
C40a C41a O18b . . . 52.8(10) yes
C40a C41a C42b . . . 136.5(15) yes
C40a C41a H42ab . . . 116.8(10) yes
C40a C41a H42bb . . . 155.3(10) yes
H41aa C41a H41ba . . . 108.7122 yes
H41aa C41a O18b . . . 114.7(9) yes
H41aa C41a C42b . . . 104.7(13) yes
H41aa C41a H42ab . . . 124.7(10) yes
H41aa C41a H42bb . . . 47.6(10) yes
H41ba C41a O18b . . . 136.5(9) yes
H41ba C41a C42b . . . 80.2(16) yes
H41ba C41a H42ab . . . 28.2(12) yes
H41ba C41a H42bb . . . 90.1(11) yes
O18b C41a C42b . . . 89.7(19) yes
O18b C41a H42ab . . . 116.0(14) yes
O18b C41a H42bb . . . 119.9(16) yes
C42b C41a H42ab . . . 55.7(19) yes
C42b C41a H42bb . . . 58.2(17) yes
H42ab C41a H42bb . . . 87.8(14) yes
O18a C42a H42aa . . . 109.9582 yes
O18a C42a H42ba . . . 109.9587 yes
O18a C42a C43a . . . 108.6584 yes
O18a C42a O13b . . . 86.2(9) yes
O18a C42a C42b . . . 34.1(8) yes
O18a C42a C43b . . . 53.7(19) yes
O18a C42a H43ab . . . 123.3(13) yes
H42aa C42a H42ba . . . 108.3427 yes
H42aa C42a C43a . . . 109.9588 yes
H42aa C42a O13b . . . 151.1(9) yes
H42aa C42a C42b . . . 89.0(7) yes
H42aa C42a C43b . . . 78(2) yes
H42aa C42a H43ab . . . 19.8(15) yes
H42ba C42a C43a . . . 109.9587 yes
H42ba C42a O13b . . . 87.0(9) yes
H42ba C42a C42b . . . 92.9(7) yes
H42ba C42a C43b . . . 163.4(19) yes
H42ba C42a H43ab . . . 112.0(13) yes
C43a C42a O13b . . . 41.1(9) yes
C43a C42a C42b . . . 142.6(8) yes
C43a C42a C43b . . . 81(2) yes
C43a C42a H43ab . . . 90.8(15) yes
O13b C42a C42b . . . 115.2(12) yes
O13b C42a C43b . . . 94(3) yes
O13b C42a H43ab . . . 131.7(18) yes
C42b C42a C43b . . . 72(2) yes
C42b C42a H43ab . . . 107.9(16) yes
C43b C42a H43ab . . . 79(2) yes
O13a C43a C42a . . . 110.6318 yes
O13a C43a H43aa . . . 109.5205 yes
O13a C43a H43ba . . . 109.5204 yes
O13a C43a O13b . . . 55.7(14) yes
O13a C43a C32b . . . 50.7(12) yes
O13a C43a H32ab . . . 76.7(9) yes
O13a C43a H32bb . . . 93.4(9) yes
O13a C43a C43b . . . 118.2(7) yes
C42a C43a H43aa . . . 109.521 yes
C42a C43a H43ba . . . 109.5208 yes
C42a C43a O13b . . . 55.4(14) yes
C42a C43a C32b . . . 144.9(14) yes
C42a C43a H32ab . . . 163.1(9) yes
C42a C43a H32bb . . . 116.1(11) yes
C42a C43a C43b . . . 21.9(7) yes
H43aa C43a H43ba . . . 108.083 yes
H43aa C43a O13b . . . 132.1(11) yes
H43aa C43a C32b . . . 63.1(13) yes
H43aa C43a H32ab . . . 80.9(9) yes
H43aa C43a H32bb . . . 16.2(9) yes
H43aa C43a C43b . . . 120.7(7) yes
H43ba C43a O13b . . . 119.8(11) yes
H43ba C43a C32b . . . 105.2(14) yes
H43ba C43a H32ab . . . 53.7(9) yes
H43ba C43a H32bb . . . 116.5(9) yes
H43ba C43a C43b . . . 87.7(7) yes
O13b C43a C32b . . . 102.2(18) yes
O13b C43a H32ab . . . 127.5(16) yes
O13b C43a H32bb . . . 122.0(14) yes
O13b C43a C43b . . . 64.1(15) yes
C32b C43a H32ab . . . 51.5(17) yes
C32b C43a H32bb . . . 48.8(17) yes
C32b C43a C43b . . . 165.0(15) yes
H32ab C43a H32bb . . . 77.6(14) yes
H32ab C43a C43b . . . 141.2(12) yes
H32bb C43a C43b . . . 131.9(13) yes
K2 O13b O13a . . . 75.8(9) yes
K2 O13b C42a . . . 122.5(12) yes
K2 O13b C43a . . . 138.9(17) yes
K2 O13b C32b . . . 121.7(15) yes
K2 O13b C43b . . . 113.5(13) yes
O13a O13b C42a . . . 161.6(17) yes
O13a O13b C43a . . . 80.2(16) yes
O13a O13b C32b . . . 48.1(12) yes
O13a O13b C43b . . . 152.4(19) yes
C42a O13b C43a . . . 83.5(14) yes
C42a O13b C32b . . . 113.8(16) yes
C42a O13b C43b . . . 24.0(9) yes
C43a O13b C32b . . . 35.1(11) yes
C43a O13b C43b . . . 76.4(15) yes
C32b O13b C43b . . . 111.4(17) yes
K2 O14b O14a . . . 69.7(9) yes
K2 O14b C32a . . . 117.7(13) yes
K2 O14b C33a . . . 145.4(18) yes
K2 O14b C33b . . . 107.8(15) yes
K2 O14b C34b . . . 123.5(12) yes
O14a O14b C32a . . . 151.3(18) yes
O14a O14b C33a . . . 85(2) yes
O14a O14b C33b . . . 169.4(18) yes
O14a O14b C34b . . . 68.4(12) yes
C32a O14b C33a . . . 95.9(19) yes
C32a O14b C33b . . . 39.3(10) yes
C32a O14b C34b . . . 117.4(17) yes
C33a O14b C33b . . . 93(2) yes
C33a O14b C34b . . . 21.9(12) yes
C33b O14b C34b . . . 106.5(17) yes
K2 O15b O14a . . . 67.4(9) yes
K2 O15b O15a . . . 70.4(9) yes
K2 O15b C34a . . . 126.0(14) yes
K2 O15b C35a . . . 137.5(16) yes
K2 O15b C35b . . . 117.3(14) yes
K2 O15b C36b . . . 116.9(14) yes
O14a O15b O15a . . . 136.5(17) yes
O14a O15b C34a . . . 70.0(10) yes
O14a O15b C35a . . . 148(2) yes
O14a O15b C35b . . . 50.4(11) yes
O14a O15b C36b . . . 141.1(17) yes
O15a O15b C34a . . . 149.2(16) yes
O15a O15b C35a . . . 68.5(11) yes
O15a O15b C35b . . . 172(2) yes
O15a O15b C36b . . . 55.9(12) yes
C34a O15b C35a . . . 95(2) yes
C34a O15b C35b . . . 29.7(9) yes
C34a O15b C36b . . . 117(2) yes
C35a O15b C35b . . . 103(2) yes
C35a O15b C36b . . . 24.4(10) yes
C35b O15b C36b . . . 116(2) yes
K2 O16b O16a . . . 75.2(8) yes
K2 O16b C36a . . . 134.3(12) yes
K2 O16b C37a . . . 127.0(14) yes
K2 O16b C37b . . . 122.4(13) yes
K2 O16b C38b . . . 107.2(15) yes
O16a O16b C36a . . . 133.2(15) yes
O16a O16b C37a . . . 61.4(10) yes
O16a O16b C37b . . . 152.4(16) yes
O16a O16b C38b . . . 41.1(11) yes
C36a O16b C37a . . . 72.6(10) yes
C36a O16b C37b . . . 19.4(9) yes
C36a O16b C38b . . . 92.2(14) yes
C37a O16b C37b . . . 91.9(14) yes
C37a O16b C38b . . . 21.3(10) yes
C37b O16b C38b . . . 111.5(17) yes
K2 O17b O17a . . . 81.4(8) yes
K2 O17b C38a . . . 129.2(17) yes
K2 O17b C39a . . . 130.1(12) yes
K2 O17b C39b . . . 105.8(15) yes
K2 O17b C40b . . . 107.9(12) yes
O17a O17b C38a . . . 149(2) yes
O17a O17b C39a . . . 67.0(12) yes
O17a O17b C39b . . . 150.9(16) yes
O17a O17b C40b . . . 38.4(10) yes
C38a O17b C39a . . . 90.8(15) yes
C38a O17b C39b . . . 37.9(11) yes
C38a O17b C40b . . . 119.0(19) yes
C39a O17b C39b . . . 88.2(15) yes
C39a O17b C40b . . . 29.0(10) yes
C39b O17b C40b . . . 114.4(17) yes
K2 O18b O18a . . . 82.9(12) yes
K2 O18b C40a . . . 128.3(11) yes
K2 O18b C41a . . . 124.7(12) yes
K2 O18b C41b . . . 104.9(13) yes
K2 O18b C42b . . . 110.7(14) yes
O18a O18b C40a . . . 146(2) yes
O18a O18b C41a . . . 72.9(11) yes
O18a O18b C41b . . . 148(2) yes
O18a O18b C42b . . . 38.6(11) yes
C40a O18b C41a . . . 77.1(15) yes
C40a O18b C41b . . . 27.5(9) yes
C40a O18b C42b . . . 109(2) yes
C41a O18b C41b . . . 77.6(16) yes
C41a O18b C42b . . . 34.8(11) yes
C41b O18b C42b . . . 112(2) yes
O13a C32b C43a . . . 92.4(17) yes
O13a C32b H43aa . . . 146(2) yes
O13a C32b O13b . . . 53.6(12) yes
O13a C32b H32ab . . . 106(2) yes
O13a C32b H32bb . . . 145(2) yes
O13a C32b C33b . . . 52.6(11) yes
C43a C32b H43aa . . . 65.1(16) yes
C43a C32b O13b . . . 42.7(13) yes
C43a C32b H32ab . . . 86(2) yes
C43a C32b H32bb . . . 91(2) yes
C43a C32b C33b . . . 143(2) yes
H43aa C32b O13b . . . 96(2) yes
H43aa C32b H32ab . . . 97(2) yes
H43aa C32b H32bb . . . 27.0(14) yes
H43aa C32b C33b . . . 137.9(19) yes
O13b C32b H32ab . . . 112(2) yes
O13b C32b H32bb . . . 112(3) yes
O13b C32b C33b . . . 101.0(16) yes
H32ab C32b H32bb . . . 109(2) yes
H32ab C32b C33b . . . 112(3) yes
H32bb C32b C33b . . . 112(2) yes
O13a C33b C32a . . . 83.8(15) yes
O13a C33b H32ba . . . 120.1(16) yes
O13a C33b C33a . . . 105.8(13) yes
O13a C33b O14b . . . 81.2(14) yes
O13a C33b C32b . . . 46.1(11) yes
O13a C33b H33ab . . . 96(2) yes
O13a C33b H33bb . . . 150(2) yes
C32a C33b H32ba . . . 56.3(11) yes
C32a C33b C33a . . . 65.8(13) yes
C32a C33b O14b . . . 60.5(14) yes
C32a C33b C32b . . . 80.8(16) yes
C32a C33b H33ab . . . 168(3) yes
C32a C33b H33bb . . . 77(2) yes
H32ba C33b C33a . . . 96.6(16) yes
H32ba C33b O14b . . . 108.1(19) yes
H32ba C33b C32b . . . 82.0(14) yes
H32ba C33b H33ab . . . 132(2) yes
H32ba C33b H33bb . . . 30.3(13) yes
O14b C33b C32b . . . 118.1(17) yes
O14b C33b H33ab . . . 108(2) yes
O14b C33b H33bb . . . 108(3) yes
C32b C33b H33ab . . . 108(2) yes
C32b C33b H33bb . . . 108(2) yes
H33ab C33b H33bb . . . 107(3) yes
O14a C34b C33a . . . 65.5(12) yes
O14a C34b H33aa . . . 98.1(17) yes
O14a C34b H33ba . . . 102.0(15) yes
O14a C34b O14b . . . 52.3(10) yes
O14a C34b H34ab . . . 137(2) yes
O14a C34b H34bb . . . 113(2) yes
O14a C34b C35b . . . 45.8(10) yes
C33a C34b H33aa . . . 63.0(15) yes
C33a C34b H33ba . . . 66.8(13) yes
C33a C34b O14b . . . 17.1(10) yes
C33a C34b H34ab . . . 95(2) yes
C33a C34b H34bb . . . 121(3) yes
C33a C34b C35b . . . 104.3(18) yes
H33aa C34b H33ba . . . 110.2(19) yes
H33aa C34b O14b . . . 60.6(15) yes
H33aa C34b H34ab . . . 107(2) yes
H33aa C34b H34bb . . . 58.6(18) yes
H33aa C34b C35b . . . 140(2) yes
H33ba C34b O14b . . . 82.2(16) yes
H33ba C34b H34ab . . . 36.8(14) yes
H33ba C34b H34bb . . . 145(2) yes
H33ba C34b C35b . . . 96.8(18) yes
O14b C34b H34ab . . . 113(2) yes
O14b C34b H34bb . . . 113(3) yes
O14b C34b C35b . . . 95.7(16) yes
H34ab C34b H34bb . . . 110(3) yes
H34ab C34b C35b . . . 113(2) yes
H34bb C34b C35b . . . 113(2) yes
O14a C35b C34a . . . 94(2) yes
O14a C35b H34aa . . . 166(2) yes
O14a C35b O15b . . . 61.6(13) yes
O14a C35b C34b . . . 69.2(14) yes
O14a C35b H35ab . . . 162(3) yes
O14a C35b H35bb . . . 90(2) yes
C34a C35b H34aa . . . 76.4(18) yes
C34a C35b O15b . . . 50.0(15) yes
C34a C35b C34b . . . 102(2) yes
C34a C35b H35ab . . . 69(2) yes
C34a C35b H35bb . . . 150(3) yes
H34aa C35b O15b . . . 116.1(19) yes
H34aa C35b C34b . . . 103.0(18) yes
H34aa C35b H35ab . . . 8.3(12) yes
H34aa C35b H35bb . . . 103(3) yes
O15b C35b C34b . . . 118(2) yes
O15b C35b H35ab . . . 108(2) yes
O15b C35b H35bb . . . 108(2) yes
C34b C35b H35ab . . . 108(2) yes
C34b C35b H35bb . . . 108(2) yes
H35ab C35b H35bb . . . 107(3) yes
O15a C36b C35a . . . 81(2) yes
O15a C36b H35aa . . . 100.7(14) yes
O15a C36b H35ba . . . 133(2) yes
O15a C36b O15b . . . 64.7(14) yes
O15a C36b H36ab . . . 134(2) yes
O15a C36b H36bb . . . 118(2) yes
O15a C36b C37b . . . 50.5(12) yes
C35a C36b H35aa . . . 55.3(13) yes
C35a C36b H35ba . . . 83(2) yes
C35a C36b O15b . . . 32.3(14) yes
C35a C36b H36ab . . . 119(3) yes
C35a C36b H36bb . . . 76(2) yes
C35a C36b C37b . . . 128(3) yes
H35aa C36b H35ba . . . 106(2) yes
H35aa C36b O15b . . . 86.9(14) yes
H35aa C36b H36ab . . . 125(3) yes
H35aa C36b H36bb . . . 23.5(13) yes
H35aa C36b C37b . . . 111.7(15) yes
H35ba C36b O15b . . . 79.1(17) yes
H35ba C36b H36ab . . . 35.2(14) yes
H35ba C36b H36bb . . . 100(3) yes
H35ba C36b C37b . . . 141(2) yes
O15b C36b H36ab . . . 109(2) yes
O15b C36b H36bb . . . 109(2) yes
O15b C36b C37b . . . 114(2) yes
H36ab C36b H36bb . . . 108(3) yes
H36ab C36b C37b . . . 109(2) yes
H36bb C36b C37b . . . 109(2) yes
O15a C37b C36a . . . 105(3) yes
O15a C37b H36aa . . . 138.4(19) yes
O15a C37b H36ba . . . 115.8(16) yes
O15a C37b O16b . . . 73.4(14) yes
O15a C37b C36b . . . 59.9(12) yes
O15a C37b H37ab . . . 85.3(19) yes
O15a C37b H37bb . . . 166(2) yes
C36a C37b H36aa . . . 86(3) yes
C36a C37b H36ba . . . 62.5(19) yes
C36a C37b O16b . . . 56(2) yes
C36a C37b C36b . . . 165(3) yes
C36a C37b H37ab . . . 66(2) yes
C36a C37b H37bb . . . 87(3) yes
H36aa C37b H36ba . . . 105.0(18) yes
H36aa C37b O16b . . . 80.7(17) yes
H36aa C37b C36b . . . 107(2) yes
H36aa C37b H37ab . . . 134(2) yes
H36aa C37b H37bb . . . 32.6(14) yes
H36ba C37b O16b . . . 118(2) yes
H36ba C37b C36b . . . 119.9(19) yes
H36ba C37b H37ab . . . 30.7(13) yes
H36ba C37b H37bb . . . 76.6(17) yes
O16b C37b C36b . . . 116.5(17) yes
O16b C37b H37ab . . . 108(3) yes
O16b C37b H37bb . . . 108(2) yes
C36b C37b H37ab . . . 108(2) yes
C36b C37b H37bb . . . 108(2) yes
H37ab C37b H37bb . . . 107(2) yes
O16a C38b C37a . . . 134(3) yes
O16a C38b H37aa . . . 150(2) yes
O16a C38b H37ba . . . 120.4(17) yes
O16a C38b O16b . . . 72.4(14) yes
O16a C38b H38ab . . . 140(2) yes
O16a C38b H38bb . . . 107(2) yes
O16a C38b C39b . . . 38.4(11) yes
C37a C38b H37aa . . . 71(2) yes
C37a C38b H37ba . . . 48.5(17) yes
C37a C38b O16b . . . 66(2) yes
C37a C38b H38ab . . . 50(2) yes
C37a C38b H38bb . . . 105(3) yes
C37a C38b C39b . . . 144(3) yes
H37aa C38b H37ba . . . 88.2(14) yes
H37aa C38b O16b . . . 117(2) yes
H37aa C38b H38ab . . . 66.6(16) yes
H37aa C38b H38bb . . . 43.0(14) yes
H37aa C38b C39b . . . 134(2) yes
H37ba C38b O16b . . . 95.5(17) yes
H37ba C38b H38ab . . . 22.5(12) yes
H37ba C38b H38bb . . . 131(2) yes
H37ba C38b C39b . . . 100.4(15) yes
O16b C38b H38ab . . . 110(3) yes
O16b C38b H38bb . . . 110(2) yes
O16b C38b C39b . . . 106.7(16) yes
H38ab C38b H38bb . . . 109(2) yes
H38ab C38b C39b . . . 110(2) yes
H38bb C38b C39b . . . 110(3) yes
O16a C39b C38a . . . 101.3(19) yes
O16a C39b H38aa . . . 132.9(18) yes
O16a C39b O17b . . . 82.6(16) yes
O16a C39b C38b . . . 41.9(11) yes
O16a C39b H39ab . . . 151(3) yes
O16a C39b H39bb . . . 90(2) yes
C38a C39b H38aa . . . 52.6(11) yes
C38a C39b O17b . . . 44.9(12) yes
C38a C39b C38b . . . 97.5(17) yes
C38a C39b H39ab . . . 74(2) yes
C38a C39b H39bb . . . 149(3) yes
H38aa C39b O17b . . . 94.9(17) yes
H38aa C39b C38b . . . 97.6(14) yes
H38aa C39b H39ab . . . 25.1(13) yes
H38aa C39b H39bb . . . 133(2) yes
O17b C39b C38b . . . 109.2(17) yes
O17b C39b H39ab . . . 110(3) yes
O17b C39b H39bb . . . 110(2) yes
C38b C39b H39ab . . . 110(2) yes
C38b C39b H39bb . . . 110(3) yes
H39ab C39b H39bb . . . 108(2) yes
O17a C40b C39a . . . 119(2) yes
O17a C40b H39aa . . . 135(2) yes
O17a C40b H39ba . . . 134(2) yes
O17a C40b O17b . . . 72.7(15) yes
O17a C40b H40ab . . . 126(2) yes
O17a C40b H40bb . . . 122(3) yes
O17a C40b C41b . . . 37.4(11) yes
C39a C40b H39aa . . . 54.2(13) yes
C39a C40b H39ba . . . 53.7(14) yes
C39a C40b O17b . . . 47.7(15) yes
C39a C40b H40ab . . . 90(2) yes
C39a C40b H40bb . . . 76(2) yes
C39a C40b C41b . . . 156(2) yes
H39aa C40b H39ba . . . 81.9(12) yes
H39aa C40b O17b . . . 94.2(14) yes
H39aa C40b H40ab . . . 99(2) yes
H39aa C40b H40bb . . . 22.7(14) yes
H39aa C40b C41b . . . 132(2) yes
H39ba C40b O17b . . . 79.2(16) yes
H39ba C40b H40ab . . . 36.6(14) yes
H39ba C40b H40bb . . . 101(2) yes
H39ba C40b C41b . . . 141.6(18) yes
O17b C40b H40ab . . . 110(3) yes
O17b C40b H40bb . . . 110(2) yes
O17b C40b C41b . . . 110.1(17) yes
H40ab C40b H40bb . . . 108(3) yes
H40ab C40b C41b . . . 110(2) yes
H40bb C40b C41b . . . 110(2) yes
O17a C41b C40a . . . 125(3) yes
O17a C41b H40ba . . . 133.3(19) yes
O17a C41b O18b . . . 99(2) yes
O17a C41b C40b . . . 37.7(11) yes
O17a C41b H41ab . . . 79.4(19) yes
O17a C41b H41bb . . . 144(3) yes
C40a C41b H40ba . . . 53.7(16) yes
C40a C41b O18b . . . 59.4(18) yes
C40a C41b C40b . . . 96(2) yes
C40a C41b H41ab . . . 153(3) yes
C40a C41b H41bb . . . 60(2) yes
H40ba C41b O18b . . . 110.4(16) yes
H40ba C41b C40b . . . 97.8(15) yes
H40ba C41b H41ab . . . 120(3) yes
H40ba C41b H41bb . . . 14.0(12) yes
O18b C41b C40b . . . 105.9(19) yes
O18b C41b H41ab . . . 111(2) yes
O18b C41b H41bb . . . 111(2) yes
C40b C41b H41ab . . . 111(2) yes
C40b C41b H41bb . . . 111(2) yes
H41ab C41b H41bb . . . 109(3) yes
O18a C42b C41a . . . 112(2) yes
O18a C42b H41ba . . . 150(2) yes
O18a C42b C42a . . . 63.5(13) yes
O18a C42b O18b . . . 57.5(14) yes
O18a C42b H42ab . . . 133(2) yes
O18a C42b H42bb . . . 118(3) yes
O18a C42b C43b . . . 51.9(14) yes
C41a C42b H41ba . . . 56.0(14) yes
C41a C42b C42a . . . 160(2) yes
C41a C42b O18b . . . 55.5(15) yes
C41a C42b H42ab . . . 81(2) yes
C41a C42b H42bb . . . 77(2) yes
C41a C42b C43b . . . 164(3) yes
H41ba C42b C42a . . . 137.5(16) yes
H41ba C42b O18b . . . 100.8(17) yes
H41ba C42b H42ab . . . 28.3(14) yes
H41ba C42b H42bb . . . 88(2) yes
H41ba C42b C43b . . . 137.0(17) yes
C42a C42b O18b . . . 120.1(19) yes
C42a C42b H42ab . . . 116.9(19) yes
C42a C42b H42bb . . . 88.8(19) yes
C42a C42b C43b . . . 21.3(8) yes
O18b C42b H42ab . . . 110(2) yes
O18b C42b H42bb . . . 110(2) yes
O18b C42b C43b . . . 108.7(19) yes
H42ab C42b H42bb . . . 108(3) yes
H42ab C42b C43b . . . 110(2) yes
H42bb C42b C43b . . . 110(2) yes
O18a C43b C42a . . . 103(2) yes
O18a C43b H42aa . . . 128(2) yes
O18a C43b C43a . . . 123.0(17) yes
O18a C43b O13b . . . 89.5(15) yes
O18a C43b C42b . . . 36.5(10) yes
O18a C43b H43ab . . . 146(3) yes
O18a C43b H43bb . . . 90.5(18) yes
C42a C43b H42aa . . . 69(2) yes
C42a C43b C43a . . . 77(2) yes
C42a C43b O13b . . . 62(2) yes
C42a C43b C42b . . . 87(2) yes
C42a C43b H43ab . . . 65(2) yes
C42a C43b H43bb . . . 163(4) yes
H42aa C43b C43a . . . 105.7(15) yes
H42aa C43b O13b . . . 123.5(19) yes
H42aa C43b C42b . . . 91.6(19) yes
H42aa C43b H43ab . . . 18.9(15) yes
H42aa C43b H43bb . . . 110(2) yes
C43a C43b O13b . . . 39.5(10) yes
C43a C43b C42b . . . 150.1(16) yes
C43a C43b H43ab . . . 87(2) yes
C43a C43b H43bb . . . 87(2) yes
O13b C43b C42b . . . 110.6(16) yes
O13b C43b H43ab . . . 110(2) yes
O13b C43b H43bb . . . 110(3) yes
C42b C43b H43ab . . . 110(3) yes
C42b C43b H43bb . . . 110(2) yes
H43ab C43b H43bb . . . 108(2) yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
? ? ? ? ? ? ? ? ? ? ?

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