# Supplementary Information (SI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_PD-673_auto_a
_database_code_depnum_ccdc_archive 'CCDC 2505652'
loop_
_audit_author_name
_audit_author_address
'Kai-Stephan Feichtner'
;Ruhr Universitaet Bochum
Germany
;
_audit_update_record             
;
2025-11-25 deposited with the CCDC.	2026-01-23 downloaded from the CCDC.
;
#

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H25 N O2 P2 S2'
_chemical_formula_sum            'C28 H25 N O2 P2 S2'
_chemical_formula_weight         533.55
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'
P P 0.2955 0.4335 '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'

#

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

#

_cell_length_a                   13.0525(2)
_cell_length_b                   9.02100(10)
_cell_length_c                   22.2487(3)
_cell_angle_alpha                90
_cell_angle_beta                 101.1780(10)
_cell_angle_gamma                90
_cell_volume                     2570.01(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    18949
_cell_measurement_theta_min      3.6460
_cell_measurement_theta_max      76.8230
_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_F_000             1112
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    3.271
_shelx_estimated_absorpt_T_min   0.715
_shelx_estimated_absorpt_T_max   0.828
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.716
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            31399
_diffrn_reflns_av_unetI/netI     0.0320
_diffrn_reflns_av_R_equivalents  0.0548
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.648
_diffrn_reflns_theta_max         76.821
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5290
_reflns_number_gt                4878
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_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.
;
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0749P)²+0.7568P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5290
_refine_ls_number_parameters     316
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0396
_refine_ls_wR_factor_ref         0.1111
_refine_ls_wR_factor_gt          0.1087
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
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
O1 O 0.47775(9) 0.67172(13) 0.50395(5) 0.0285(3) Uani 1 1 d . . . . .
N1 N 0.44879(11) 0.57098(16) 0.40960(6) 0.0264(3) Uani 1 1 d . . . . .
H1 H 0.516297 0.553548 0.415015 0.032 Uiso 1 1 calc R U . . .
C1 C 0.29990(12) 0.67427(19) 0.45152(7) 0.0271(3) Uani 1 1 d . . . . .
H1B H 0.259022 0.593806 0.427841 0.032 Uiso 1 1 calc R U . . .
H1A H 0.283737 0.767537 0.428157 0.032 Uiso 1 1 calc R U . . .
S2 S 0.54324(3) 0.65206(5) 0.24099(2) 0.03414(13) Uani 1 1 d . . . . .
P2 P 0.45623(3) 0.47671(4) 0.24202(2) 0.02449(12) Uani 1 1 d . . . . .
O2 O 0.30060(10) 0.56412(17) 0.33544(5) 0.0401(3) Uani 1 1 d . . . . .
C2 C 0.41473(13) 0.64077(18) 0.45785(7) 0.0260(3) Uani 1 1 d . . . . .
C3 C 0.44528(13) 0.41793(19) 0.31913(7) 0.0277(3) Uani 1 1 d . . . . .
H3A H 0.407658 0.322105 0.316033 0.033 Uiso 1 1 calc R U . . .
H3B H 0.516452 0.400554 0.343115 0.033 Uiso 1 1 calc R U . . .
S1 S 0.28812(3) 0.51402(5) 0.57607(2) 0.02956(12) Uani 1 1 d . . . . .
P1 P 0.25971(3) 0.69263(4) 0.52533(2) 0.02374(12) Uani 1 1 d . . . . .
C4 C 0.38996(13) 0.52544(19) 0.35411(7) 0.0279(3) Uani 1 1 d . . . . .
C5 C 0.31407(12) 0.86135(17) 0.56226(7) 0.0248(3) Uani 1 1 d . . . . .
C6 C 0.31413(14) 0.8801(2) 0.62453(8) 0.0312(3) Uani 1 1 d . . . . .
H6 H 0.294299 0.800625 0.647845 0.037 Uiso 1 1 calc R U . . .
C8 C 0.37128(14) 1.1318(2) 0.61831(8) 0.0333(4) Uani 1 1 d . . . . .
H8 H 0.389841 1.224824 0.637353 0.040 Uiso 1 1 calc R U . . .
C9 C 0.37237(13) 1.1134(2) 0.55691(8) 0.0327(4) Uani 1 1 d . . . . .
H9 H 0.392249 1.193411 0.533854 0.039 Uiso 1 1 calc R U . . .
C10 C 0.34432(13) 0.97765(19) 0.52872(8) 0.0288(3) Uani 1 1 d . . . . .
H10 H 0.345874 0.964594 0.486541 0.035 Uiso 1 1 calc R U . . .
C11 C 0.12190(13) 0.73528(19) 0.50222(7) 0.0287(3) Uani 1 1 d . . . . .
C12 C 0.04909(14) 0.6633(2) 0.52995(9) 0.0363(4) Uani 1 1 d . . . . .
H12 H 0.070894 0.589796 0.560305 0.044 Uiso 1 1 calc R U . . .
C13 C -0.05625(15) 0.7001(2) 0.51276(11) 0.0458(5) Uani 1 1 d . . . . .
H13 H -0.106323 0.651948 0.531783 0.055 Uiso 1 1 calc R U . . .
C14 C -0.08849(15) 0.8063(2) 0.46823(10) 0.0460(5) Uani 1 1 d . . . . .
H14 H -0.160620 0.829024 0.456184 0.055 Uiso 1 1 calc R U . . .
C15 C -0.01633(16) 0.8791(2) 0.44131(9) 0.0417(5) Uani 1 1 d . . . . .
H15 H -0.038617 0.952933 0.411160 0.050 Uiso 1 1 calc R U . . .
C16 C 0.08868(14) 0.8447(2) 0.45816(8) 0.0341(4) Uani 1 1 d . . . . .
H16 H 0.138392 0.895584 0.439750 0.041 Uiso 1 1 calc R U . . .
C17 C 0.32438(13) 0.50245(19) 0.19869(7) 0.0274(3) Uani 1 1 d . . . . .
C18 C 0.23946(13) 0.4183(2) 0.20956(8) 0.0311(4) Uani 1 1 d . . . . .
H18 H 0.250003 0.343150 0.240065 0.037 Uiso 1 1 calc R U . . .
C19 C 0.14030(14) 0.4445(2) 0.17589(8) 0.0358(4) Uani 1 1 d . . . . .
H19 H 0.082986 0.387357 0.183437 0.043 Uiso 1 1 calc R U . . .
C20 C 0.12411(14) 0.5539(2) 0.13118(9) 0.0381(4) Uani 1 1 d . . . . .
H20 H 0.055788 0.571883 0.108459 0.046 Uiso 1 1 calc R U . . .
C21 C 0.20769(15) 0.6369(2) 0.11966(8) 0.0376(4) Uani 1 1 d . . . . .
H21 H 0.196601 0.711012 0.088743 0.045 Uiso 1 1 calc R U . . .
C22 C 0.30809(14) 0.6117(2) 0.15340(8) 0.0315(4) Uani 1 1 d . . . . .
H22 H 0.365199 0.668886 0.145545 0.038 Uiso 1 1 calc R U . . .
C23 C 0.50867(13) 0.30905(18) 0.21453(7) 0.0264(3) Uani 1 1 d . . . . .
C24 C 0.44600(14) 0.1834(2) 0.19915(8) 0.0313(4) Uani 1 1 d . . . . .
H24 H 0.373679 0.187375 0.200304 0.038 Uiso 1 1 calc R U . . .
C25 C 0.48923(15) 0.0536(2) 0.18230(8) 0.0360(4) Uani 1 1 d . . . . .
H25 H 0.446623 -0.031571 0.172068 0.043 Uiso 1 1 calc R U . . .
C26 C 0.59488(16) 0.0476(2) 0.18030(8) 0.0374(4) Uani 1 1 d . . . . .
H26 H 0.624348 -0.041696 0.168657 0.045 Uiso 1 1 calc R U . . .
C27 C 0.65724(15) 0.1712(2) 0.19522(8) 0.0376(4) Uani 1 1 d . . . . .
H27 H 0.729380 0.166649 0.193639 0.045 Uiso 1 1 calc R U . . .
C28 C 0.61479(13) 0.3023(2) 0.21255(8) 0.0324(4) Uani 1 1 d . . . . .
H28 H 0.657897 0.386912 0.222999 0.039 Uiso 1 1 calc R U . . .
C7 C 0.34336(15) 1.0158(2) 0.65228(8) 0.0345(4) Uani 1 1 d . . . . .
H7 H 0.344132 1.028671 0.694738 0.041 Uiso 1 1 calc R U . . .

#


#

_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
O1 C2 1.216(2) . ?
N1 C4 1.384(2) . ?
N1 C2 1.390(2) . ?
N1 H1 0.8800 . ?
C1 C2 1.509(2) . ?
C1 P1 1.8258(16) . ?
C1 H1B 0.9900 . ?
C1 H1A 0.9900 . ?
S2 P2 1.9500(6) . ?
P2 C23 1.8145(16) . ?
P2 C17 1.8170(17) . ?
P2 C3 1.8276(16) . ?
O2 C4 1.211(2) . ?
C3 C4 1.512(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
S1 P1 1.9610(6) . ?
P1 C5 1.8080(16) . ?
P1 C11 1.8136(17) . ?
C5 C10 1.388(2) . ?
C5 C6 1.396(2) . ?
C6 C7 1.390(3) . ?
C6 H6 0.9500 . ?
C8 C9 1.379(3) . ?
C8 C7 1.381(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.392(2) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.390(3) . ?
C11 C16 1.399(3) . ?
C12 C13 1.394(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.384(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.377(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.384(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C22 1.396(2) . ?
C17 C18 1.403(2) . ?
C18 C19 1.384(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.388(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.388(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.397(2) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C28 1.396(2) . ?
C23 C24 1.401(2) . ?
C24 C25 1.383(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.389(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.383(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.392(3) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C7 H7 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
C4 N1 C2 128.19(14) . . ?
C4 N1 H1 115.9 . . ?
C2 N1 H1 115.9 . . ?
C2 C1 P1 112.81(11) . . ?
C2 C1 H1B 109.0 . . ?
P1 C1 H1B 109.0 . . ?
C2 C1 H1A 109.0 . . ?
P1 C1 H1A 109.0 . . ?
H1B C1 H1A 107.8 . . ?
C23 P2 C17 107.95(7) . . ?
C23 P2 C3 100.24(7) . . ?
C17 P2 C3 107.26(8) . . ?
C23 P2 S2 114.43(6) . . ?
C17 P2 S2 112.58(6) . . ?
C3 P2 S2 113.46(6) . . ?
O1 C2 N1 119.35(15) . . ?
O1 C2 C1 122.00(14) . . ?
N1 C2 C1 118.65(14) . . ?
C4 C3 P2 115.42(12) . . ?
C4 C3 H3A 108.4 . . ?
P2 C3 H3A 108.4 . . ?
C4 C3 H3B 108.4 . . ?
P2 C3 H3B 108.4 . . ?
H3A C3 H3B 107.5 . . ?
C5 P1 C11 103.33(7) . . ?
C5 P1 C1 109.22(8) . . ?
C11 P1 C1 101.91(7) . . ?
C5 P1 S1 114.60(5) . . ?
C11 P1 S1 113.83(6) . . ?
C1 P1 S1 112.83(6) . . ?
O2 C4 N1 123.47(15) . . ?
O2 C4 C3 122.17(15) . . ?
N1 C4 C3 114.32(14) . . ?
C10 C5 C6 119.75(15) . . ?
C10 C5 P1 121.29(12) . . ?
C6 C5 P1 118.55(13) . . ?
C7 C6 C5 119.67(16) . . ?
C7 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C9 C8 C7 120.38(16) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C8 C9 C10 119.97(16) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C5 C10 C9 120.01(15) . . ?
C5 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C12 C11 C16 119.64(16) . . ?
C12 C11 P1 120.06(14) . . ?
C16 C11 P1 120.25(13) . . ?
C11 C12 C13 119.32(19) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C14 C13 C12 120.55(19) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C15 C14 C13 120.20(18) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C16 120.01(19) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C11 120.26(18) . . ?
C15 C16 H16 119.9 . . ?
C11 C16 H16 119.9 . . ?
C22 C17 C18 119.46(16) . . ?
C22 C17 P2 117.98(13) . . ?
C18 C17 P2 122.55(13) . . ?
C19 C18 C17 120.07(17) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C20 120.40(18) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C21 C20 C19 120.02(17) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C22 120.15(18) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C17 C22 C21 119.89(17) . . ?
C17 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C28 C23 C24 119.54(16) . . ?
C28 C23 P2 119.24(13) . . ?
C24 C23 P2 121.08(13) . . ?
C25 C24 C23 120.12(16) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C24 C25 C26 120.10(18) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C27 C26 C25 120.17(17) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C26 C27 C28 120.29(17) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C27 C28 C23 119.78(17) . . ?
C27 C28 H28 120.1 . . ?
C23 C28 H28 120.1 . . ?
C8 C7 C6 120.21(16) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?

#

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
C4 N1 C2 O1 179.19(16) . . . . ?
C4 N1 C2 C1 -0.1(2) . . . . ?
P1 C1 C2 O1 -23.0(2) . . . . ?
P1 C1 C2 N1 156.30(12) . . . . ?
C23 P2 C3 C4 -172.37(13) . . . . ?
C17 P2 C3 C4 -59.79(14) . . . . ?
S2 P2 C3 C4 65.18(13) . . . . ?
C2 C1 P1 C5 70.07(13) . . . . ?
C2 C1 P1 C11 178.92(12) . . . . ?
C2 C1 P1 S1 -58.62(13) . . . . ?
C2 N1 C4 O2 13.5(3) . . . . ?
C2 N1 C4 C3 -164.40(15) . . . . ?
P2 C3 C4 O2 59.4(2) . . . . ?
P2 C3 C4 N1 -122.62(14) . . . . ?
C11 P1 C5 C10 -85.67(14) . . . . ?
C1 P1 C5 C10 22.22(16) . . . . ?
S1 P1 C5 C10 149.91(12) . . . . ?
C11 P1 C5 C6 86.99(14) . . . . ?
C1 P1 C5 C6 -165.12(13) . . . . ?
S1 P1 C5 C6 -37.42(14) . . . . ?
C10 C5 C6 C7 0.7(3) . . . . ?
P1 C5 C6 C7 -172.05(14) . . . . ?
C7 C8 C9 C10 0.6(3) . . . . ?
C6 C5 C10 C9 -1.4(2) . . . . ?
P1 C5 C10 C9 171.17(13) . . . . ?
C8 C9 C10 C5 0.8(3) . . . . ?
C5 P1 C11 C12 -112.17(14) . . . . ?
C1 P1 C11 C12 134.52(14) . . . . ?
S1 P1 C11 C12 12.75(16) . . . . ?
C5 P1 C11 C16 65.35(15) . . . . ?
C1 P1 C11 C16 -47.97(15) . . . . ?
S1 P1 C11 C16 -169.74(12) . . . . ?
C16 C11 C12 C13 0.8(3) . . . . ?
P1 C11 C12 C13 178.36(15) . . . . ?
C11 C12 C13 C14 0.5(3) . . . . ?
C12 C13 C14 C15 -1.4(3) . . . . ?
C13 C14 C15 C16 0.9(3) . . . . ?
C14 C15 C16 C11 0.5(3) . . . . ?
C12 C11 C16 C15 -1.3(3) . . . . ?
P1 C11 C16 C15 -178.86(13) . . . . ?
C23 P2 C17 C22 -104.85(14) . . . . ?
C3 P2 C17 C22 147.91(13) . . . . ?
S2 P2 C17 C22 22.41(14) . . . . ?
C23 P2 C17 C18 75.81(15) . . . . ?
C3 P2 C17 C18 -31.43(16) . . . . ?
S2 P2 C17 C18 -156.93(12) . . . . ?
C22 C17 C18 C19 -0.5(2) . . . . ?
P2 C17 C18 C19 178.81(13) . . . . ?
C17 C18 C19 C20 0.1(3) . . . . ?
C18 C19 C20 C21 0.5(3) . . . . ?
C19 C20 C21 C22 -0.6(3) . . . . ?
C18 C17 C22 C21 0.4(2) . . . . ?
P2 C17 C22 C21 -178.98(13) . . . . ?
C20 C21 C22 C17 0.2(3) . . . . ?
C17 P2 C23 C28 145.24(13) . . . . ?
C3 P2 C23 C28 -102.70(14) . . . . ?
S2 P2 C23 C28 19.05(15) . . . . ?
C17 P2 C23 C24 -38.98(15) . . . . ?
C3 P2 C23 C24 73.07(15) . . . . ?
S2 P2 C23 C24 -165.17(12) . . . . ?
C28 C23 C24 C25 0.2(3) . . . . ?
P2 C23 C24 C25 -175.59(13) . . . . ?
C23 C24 C25 C26 -0.3(3) . . . . ?
C24 C25 C26 C27 0.1(3) . . . . ?
C25 C26 C27 C28 0.2(3) . . . . ?
C26 C27 C28 C23 -0.3(3) . . . . ?
C24 C23 C28 C27 0.1(2) . . . . ?
P2 C23 C28 C27 175.98(13) . . . . ?
C9 C8 C7 C6 -1.2(3) . . . . ?
C5 C6 C7 C8 0.6(3) . . . . ?

#

_refine_diff_density_max         0.647
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.071
######### additional information out of the cif_od #######  
_audit_creation_date             2024-12-02
_cell_oxdiff_length_a            13.0535(2)
_cell_oxdiff_length_b            9.02166(16)
_cell_oxdiff_length_c            22.2478(3)
_cell_oxdiff_angle_alpha         90.0023(13)
_cell_oxdiff_angle_beta          101.2077(12)
_cell_oxdiff_angle_gamma         90.0131(14)
_cell_oxdiff_volume              2570.02(7)
_cell_oxdiff_measurement_reflns_used 18949
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 -14 0.0348
6 -4 -2 0.0618
0 0 14 0.0326
-7 3 3 0.0326
7 4 -2 0.0190
-6 -4 3 0.0368

#

loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.2555 -0.0220 -13.5936 0.3275 0.5365 0.7777
6.0275 -4.1150 -2.2854 0.3780 0.6166 -0.6906
-0.2741 -0.1693 14.2435 -0.4926 -0.5185 -0.6990
-6.8422 3.4292 3.2906 -0.5187 -0.5485 0.6558
6.5099 3.7472 -2.2603 0.8447 -0.5167 -0.1395
-6.2162 -3.9637 2.8897 -0.8510 0.5207 0.0678

#

_oxdiff_exptl_absorpt_empirical_full_min 0.605
_oxdiff_exptl_absorpt_empirical_full_max 2.000
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_environment      N~2~
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_reflns_av_sigmaI/netI    0.0573
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0874137000
_diffrn_orient_matrix_UB_12      0.0541032000
_diffrn_orient_matrix_UB_13      -0.0322564000
_diffrn_orient_matrix_UB_21      -0.0101322000
_diffrn_orient_matrix_UB_22      -0.1434015000
_diffrn_orient_matrix_UB_23      -0.0383013000
_diffrn_orient_matrix_UB_31      -0.0820466000
_diffrn_orient_matrix_UB_32      0.0752911000
_diffrn_orient_matrix_UB_33      -0.0497567000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -59.00  22.00   0.50    1.00    --  -47.28  60.00 -60.00  162
  2  ω   -118.00 -35.00   0.50    1.00    --  -47.28 -60.00 160.00  166
  3  ω    -15.00  29.00   0.50    1.00    --   47.28 -60.00 160.00   88
  4  ω     70.00  96.00   0.50    1.00    --   47.28  60.00 -60.00   52
  5  ω   -163.00-121.00   0.50    4.00    --  -91.75 -60.00 160.00   84
  6  ω    -67.00 -42.00   0.50    4.00    --  -91.75  60.00 -60.00   50
  7  ω    126.00 174.00   0.50    4.00    --  105.91  60.00 -60.00   96
  8  ω     34.00  66.00   0.50    4.00    --  105.91 -60.00 160.00   64
  9  ω    -16.00  28.00   0.50    1.00    --  -47.28  19.00  60.00   88
 10  ω   -117.00 -85.00   0.50    1.00    --  -47.28-125.00 -90.00   64
 11  ω   -100.00 -73.00   0.50    1.00    --  -47.28-125.00 120.00   54
 12  ω    -83.00 -33.00   0.50    1.00    --  -47.28 125.00-180.00  100
 13  ω    -27.00  28.00   0.50    1.00    --   47.28 -19.00-180.00  110
 14  ω   -159.00 -79.00   0.50    4.00    --  -91.75 -45.00  30.00  160
 15  ω    -64.00 -21.00   0.50    4.00    --  -91.75 125.00 -30.00   86
 16  ω    -59.00 -21.00   0.50    4.00    --  -91.75  61.00 120.00   76
 17  ω   -153.00 -80.00   0.50    4.00    --  -91.75 -30.00 -60.00  146
 18  ω    -47.00 -21.00   0.50    4.00    --  -91.75  45.00 -60.00   52
 19  ω    -48.00 -22.00   0.50    4.00    --  -91.75  45.00  30.00   52
 20  ω    -84.00 -21.00   0.50    4.00    --  -91.75  77.00 120.00  126
 21  ω    -48.00 -23.00   0.50    4.00    --  -91.75  45.00  60.00   50
 22  ω     93.00 177.00   0.50    4.00    --  105.91  45.00-120.00  168
 23  ω     79.00 105.00   0.50    4.00    --  105.91 -94.00   0.00   52
 24  ω     42.00  93.00   0.50    4.00    --  105.91 -77.00 -30.00  102
 25  ω     66.00  92.00   0.50    4.00    --  105.91 -94.00-180.00   52
 26  ω     46.00 112.00   0.50    4.00    --  105.91-125.00 -60.00  132
 27  ω     92.00 178.00   0.50    4.00    --  105.91  61.00-150.00  172
 28  ω     77.00 103.00   0.50    4.00    --  105.91 -94.00-150.00   52
 29  ω     43.00  68.00   0.50    4.00    --  105.91 -94.00-150.00   50
 30  ω     33.00  65.00   0.50    4.00    --  105.91 -94.00-180.00   64
 31  ω     39.00 106.00   0.50    4.00    --  105.91 -94.00 120.00  134
 32  ω     77.00 106.00   0.50    4.00    --  105.91-101.00  94.33   58
 33  ω     93.00 178.00   0.50    4.00    --  105.91  45.00 150.00  170
 34  ω     41.00 109.00   0.50    4.00    --  105.91-125.00 -30.00  136
 35  ω     46.00  84.00   0.50    4.00    --  105.91 -94.00  60.00   76
 36  ω     49.00  75.00   0.50    4.00    --  105.91-112.00 -64.87   52
 37  ω     83.00 108.00   0.50    4.00    --  105.91-112.00 -64.87   50
 38  ω     39.00 104.00   0.50    4.00    --  105.91 -94.00 -30.00  130
;
_diffrn_oxdiff_digest_frames     
;
01b1d7d5f3778207ef9c1304a01e600ae003576931a
;
_diffrn_oxdiff_digest_hkl        
;
014c55771fdcc386736b83f1a12cc5d3e9937b
;
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_theta     66.97
_reflns_odcompleteness_iscentric 1
_chemical_oxdiff_formula         'C28 H25 P2 S2 N1 O2'
_chemical_oxdiff_usercomment     'vapor diffusion thf-hex'






####################################################################### 
# 
# 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_PD-416_auto_a
_database_code_depnum_ccdc_archive 'CCDC 2505653'
loop_
_audit_author_name
_audit_author_address
'Kai-Stephan Feichtner'
;Ruhr Universitaet Bochum
Germany
;
_audit_update_record             
;
2025-11-25 deposited with the CCDC.	2026-01-23 downloaded from the CCDC.
;
#

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C104 H106 K6 N2 O11 P6 Se6, 3(C4 H8 O)'
_chemical_formula_sum            'C116 H130 K6 N2 O14 P6 Se6'
_chemical_formula_weight         2670.39
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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

#

_cell_length_a                   27.5782(2)
_cell_length_b                   14.67560(10)
_cell_length_c                   31.7159(2)
_cell_angle_alpha                90
_cell_angle_beta                 113.1020(10)
_cell_angle_gamma                90
_cell_volume                     11806.90(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    71807
_cell_measurement_theta_min      2.8240
_cell_measurement_theta_max      76.3740
_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_F_000             5440
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    5.346
_shelx_estimated_absorpt_T_min   0.501
_shelx_estimated_absorpt_T_max   0.674
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.558
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            159656
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_av_R_equivalents  0.0677
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         2.841
_diffrn_reflns_theta_max         67.999
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             21491
_reflns_number_gt                19443
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_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.
;
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT (G.M. Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0328P)²+63.0244P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         21491
_refine_ls_number_parameters     1535
_refine_ls_number_restraints     762
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0551
_refine_ls_wR_factor_ref         0.1350
_refine_ls_wR_factor_gt          0.1328
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_restrained_S_all      1.117
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
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
O71A O 0.5767(11) 0.3103(17) 0.4570(11) 0.089(3) Uani 0.235(8) 1 d D U P A 1
C72A C 0.5974(14) 0.2218(18) 0.4750(11) 0.093(3) Uani 0.235(8) 1 d D U P A 1
H72A H 0.569858 0.182490 0.478131 0.111 Uiso 0.235(8) 1 calc R U P A 1
H72B H 0.627291 0.227004 0.505176 0.111 Uiso 0.235(8) 1 calc R U P A 1
C73A C 0.6153(15) 0.1859(16) 0.4391(14) 0.096(4) Uani 0.235(8) 1 d D U P A 1
H73A H 0.641509 0.136503 0.451409 0.115 Uiso 0.235(8) 1 calc R U P A 1
H73B H 0.585149 0.163075 0.412014 0.115 Uiso 0.235(8) 1 calc R U P A 1
C74A C 0.6392(13) 0.268(2) 0.4276(14) 0.096(4) Uani 0.235(8) 1 d D U P A 1
H74A H 0.677492 0.270228 0.446417 0.115 Uiso 0.235(8) 1 calc R U P A 1
H74B H 0.633545 0.267477 0.394789 0.115 Uiso 0.235(8) 1 calc R U P A 1
C75A C 0.6121(12) 0.3443(15) 0.4379(14) 0.081(4) Uani 0.235(8) 1 d D U P A 1
H75A H 0.638056 0.385786 0.459972 0.097 Uiso 0.235(8) 1 calc R U P A 1
H75B H 0.592295 0.378953 0.409545 0.097 Uiso 0.235(8) 1 calc R U P A 1
O71B O 0.5552(3) 0.2869(5) 0.4425(3) 0.075(2) Uani 0.765(8) 1 d D U P A 2
C72B C 0.5714(4) 0.2007(7) 0.4330(5) 0.085(3) Uani 0.765(8) 1 d D U P A 2
H72C H 0.568745 0.198697 0.400985 0.102 Uiso 0.765(8) 1 calc R U P A 2
H72D H 0.548448 0.152513 0.436976 0.102 Uiso 0.765(8) 1 calc R U P A 2
C73B C 0.6267(4) 0.1851(7) 0.4650(6) 0.105(3) Uani 0.765(8) 1 d D U P A 2
H73C H 0.628204 0.146600 0.491121 0.126 Uiso 0.765(8) 1 calc R U P A 2
H73D H 0.646951 0.155016 0.449143 0.126 Uiso 0.765(8) 1 calc R U P A 2
C74B C 0.6474(4) 0.2764(7) 0.4806(5) 0.102(3) Uani 0.765(8) 1 d D U P A 2
H74C H 0.670168 0.275571 0.513713 0.123 Uiso 0.765(8) 1 calc R U P A 2
H74D H 0.668495 0.298348 0.463573 0.123 Uiso 0.765(8) 1 calc R U P A 2
C75B C 0.6025(4) 0.3350(7) 0.4720(5) 0.083(3) Uani 0.765(8) 1 d D U P A 2
H75C H 0.606560 0.391904 0.456959 0.100 Uiso 0.765(8) 1 calc R U P A 2
H75D H 0.599714 0.351167 0.501284 0.100 Uiso 0.765(8) 1 calc R U P A 2
O81A O 0.0441(5) 0.7272(11) 0.0688(4) 0.084(4) Uani 0.65(2) 1 d D U P B 1
C82A C 0.0010(5) 0.7884(11) 0.0483(4) 0.069(4) Uani 0.65(2) 1 d D U P B 1
H82A H -0.031917 0.753940 0.031964 0.083 Uiso 0.65(2) 1 calc R U P B 1
H82B H 0.007660 0.828428 0.026005 0.083 Uiso 0.65(2) 1 calc R U P B 1
C83A C -0.0036(5) 0.8440(10) 0.0862(5) 0.060(3) Uani 0.65(2) 1 d D U P B 1
H83A H -0.007037 0.909644 0.078348 0.072 Uiso 0.65(2) 1 calc R U P B 1
H83B H -0.034601 0.824768 0.092449 0.072 Uiso 0.65(2) 1 calc R U P B 1
C84A C 0.0465(6) 0.8255(11) 0.1266(5) 0.047(3) Uani 0.65(2) 1 d D U P B 1
H84A H 0.063021 0.883030 0.141843 0.057 Uiso 0.65(2) 1 calc R U P B 1
H84B H 0.039973 0.786201 0.149234 0.057 Uiso 0.65(2) 1 calc R U P B 1
C85A C 0.0807(5) 0.7782(14) 0.1070(7) 0.072(5) Uani 0.65(2) 1 d D U P B 1
H85A H 0.100539 0.822678 0.096519 0.086 Uiso 0.65(2) 1 calc R U P B 1
H85B H 0.105936 0.737013 0.129854 0.086 Uiso 0.65(2) 1 calc R U P B 1
O81B O 0.0679(9) 0.6864(13) 0.0834(7) 0.063(6) Uani 0.35(2) 1 d D U P B 2
C82B C 0.0176(10) 0.723(3) 0.0561(12) 0.111(12) Uani 0.35(2) 1 d D U P B 2
H82C H -0.010105 0.676128 0.051507 0.133 Uiso 0.35(2) 1 calc R U P B 2
H82D H 0.016502 0.740708 0.025659 0.133 Uiso 0.35(2) 1 calc R U P B 2
C83B C 0.0083(9) 0.803(2) 0.0803(9) 0.067(7) Uani 0.35(2) 1 d D U P B 2
H83C H -0.022094 0.792333 0.088786 0.080 Uiso 0.35(2) 1 calc R U P B 2
H83D H 0.001285 0.857785 0.060592 0.080 Uiso 0.35(2) 1 calc R U P B 2
C84B C 0.0579(12) 0.815(3) 0.1222(10) 0.062(9) Uani 0.35(2) 1 d D U P B 2
H84C H 0.068511 0.879481 0.127103 0.074 Uiso 0.35(2) 1 calc R U P B 2
H84D H 0.053549 0.791193 0.149781 0.074 Uiso 0.35(2) 1 calc R U P B 2
C85B C 0.0973(9) 0.7598(17) 0.1119(10) 0.053(6) Uani 0.35(2) 1 d D U P B 2
H85C H 0.114382 0.797086 0.095600 0.064 Uiso 0.35(2) 1 calc R U P B 2
H85D H 0.124877 0.736046 0.140514 0.064 Uiso 0.35(2) 1 calc R U P B 2
O91A O 0.2751(5) 0.3490(9) 0.0456(4) 0.087(4) Uani 0.570(18) 1 d D U P C 1
C92A C 0.2872(8) 0.3629(11) 0.0068(6) 0.067(5) Uani 0.570(18) 1 d D U P C 1
H92A H 0.325113 0.377379 0.016245 0.080 Uiso 0.570(18) 1 calc R U P C 1
H92B H 0.266247 0.414093 -0.011921 0.080 Uiso 0.570(18) 1 calc R U P C 1
C93A C 0.2740(8) 0.2769(15) -0.0200(7) 0.079(5) Uani 0.570(18) 1 d D U P C 1
H93A H 0.303832 0.233357 -0.009003 0.095 Uiso 0.570(18) 1 calc R U P C 1
H93B H 0.264088 0.288403 -0.053090 0.095 Uiso 0.570(18) 1 calc R U P C 1
C94A C 0.2279(7) 0.2427(11) -0.0105(6) 0.080(5) Uani 0.570(18) 1 d D U P C 1
H94A H 0.194241 0.261047 -0.035345 0.096 Uiso 0.570(18) 1 calc R U P C 1
H94B H 0.228763 0.175378 -0.008048 0.096 Uiso 0.570(18) 1 calc R U P C 1
C95A C 0.2331(10) 0.2841(18) 0.0328(7) 0.096(7) Uani 0.570(18) 1 d D U P C 1
H95A H 0.199739 0.314659 0.029379 0.116 Uiso 0.570(18) 1 calc R U P C 1
H95B H 0.240853 0.236637 0.056765 0.116 Uiso 0.570(18) 1 calc R U P C 1
O91B O 0.2713(8) 0.3477(11) -0.0240(6) 0.093(6) Uani 0.430(18) 1 d D U P C 2
C92B C 0.2737(10) 0.3774(12) 0.0186(8) 0.071(6) Uani 0.430(18) 1 d D U P C 2
H92C H 0.259117 0.439758 0.016418 0.085 Uiso 0.430(18) 1 calc R U P C 2
H92D H 0.310468 0.377339 0.041593 0.085 Uiso 0.430(18) 1 calc R U P C 2
C93B C 0.2407(10) 0.3101(13) 0.0313(7) 0.061(5) Uani 0.430(18) 1 d D U P C 2
H93C H 0.202672 0.324879 0.016580 0.073 Uiso 0.430(18) 1 calc R U P C 2
H93D H 0.251345 0.306432 0.064955 0.073 Uiso 0.430(18) 1 calc R U P C 2
C94B C 0.2537(8) 0.2239(9) 0.0123(6) 0.064(5) Uani 0.430(18) 1 d D U P C 2
H94C H 0.286000 0.195433 0.034860 0.077 Uiso 0.430(18) 1 calc R U P C 2
H94D H 0.224306 0.179686 0.004343 0.077 Uiso 0.430(18) 1 calc R U P C 2
C95B C 0.2617(17) 0.2523(13) -0.0287(9) 0.093(8) Uani 0.430(18) 1 d D U P C 2
H95C H 0.292257 0.220008 -0.030751 0.111 Uiso 0.430(18) 1 calc R U P C 2
H95D H 0.230063 0.239010 -0.056664 0.111 Uiso 0.430(18) 1 calc R U P C 2
K1 K 0.35429(4) 0.49851(7) 0.28850(3) 0.0269(2) Uani 1 1 d . . . . .
P1 P 0.12335(4) 0.17174(8) 0.32894(4) 0.0231(2) Uani 1 1 d . . . . .
O1 O 0.17639(12) 0.2846(2) 0.28053(10) 0.0233(6) Uani 1 1 d . . . . .
N1 N 0.26249(14) 0.2517(2) 0.32766(13) 0.0204(7) Uani 1 1 d . . . . .
C1 C 0.19052(17) 0.1886(3) 0.34334(15) 0.0239(9) Uani 1 1 d . . . . .
H1 H 0.215782 0.160961 0.370001 0.029 Uiso 1 1 calc R U . . .
P2 P 0.38163(5) 0.08098(8) 0.39563(4) 0.0232(2) Uani 1 1 d . . . . .
O2 O 0.28183(12) 0.1058(2) 0.31261(11) 0.0249(7) Uani 1 1 d . . . . .
N2 N 0.24535(14) 0.2774(2) 0.17853(13) 0.0212(8) Uani 1 1 d . . . . .
C2 C 0.20657(17) 0.2425(3) 0.31561(14) 0.0201(9) Uani 1 1 d . . . . .
K2 K 0.21692(4) 0.42113(6) 0.24617(3) 0.0239(2) Uani 1 1 d . . . . .
K3 K 0.08668(4) 0.29240(7) 0.20676(3) 0.0266(2) Uani 1 1 d . . . . .
P3 P 0.28649(5) 0.50606(8) 0.37845(4) 0.0239(2) Uani 1 1 d . . . . .
O3 O 0.31908(12) 0.3656(2) 0.32527(11) 0.0250(7) Uani 1 1 d . . . . .
C3 C 0.33996(18) 0.1748(3) 0.38049(15) 0.0229(9) Uani 1 1 d . . . . .
H3 H 0.347601 0.227110 0.399652 0.027 Uiso 1 1 calc R U . . .
P5 P 0.35457(4) 0.11230(8) 0.16459(4) 0.0213(2) Uani 1 1 d . . . . .
O5 O 0.27628(12) 0.1361(2) 0.20850(10) 0.0227(6) Uani 1 1 d . . . . .
C5 C 0.26693(18) 0.3929(3) 0.36774(15) 0.0247(9) Uani 1 1 d . . . . .
H5 H 0.243924 0.367058 0.380299 0.030 Uiso 1 1 calc R U . . .
Se6 Se 0.25845(2) 0.62113(3) 0.20589(2) 0.02691(12) Uani 1 1 d . . . . .
K4 K 0.19221(4) 0.12515(7) 0.23331(3) 0.0256(2) Uani 1 1 d . . . . .
P4 P 0.10499(5) 0.16561(9) 0.10104(4) 0.0269(3) Uani 1 1 d . . . . .
O4 O 0.16106(12) 0.3117(2) 0.17286(10) 0.0225(6) Uani 1 1 d . . . . .
C4 C 0.29560(17) 0.1722(3) 0.34025(15) 0.0209(9) Uani 1 1 d . . . . .
Se5 Se 0.41821(2) 0.09391(4) 0.23004(2) 0.02825(12) Uani 1 1 d . . . . .
P6 P 0.26808(5) 0.53984(8) 0.15337(4) 0.0229(2) Uani 1 1 d . . . . .
O6 O 0.30862(12) 0.3828(2) 0.21840(10) 0.0237(6) Uani 1 1 d . . . . .
C6 C 0.28526(17) 0.3408(3) 0.34071(14) 0.0208(9) Uani 1 1 d . . . . .
C7 C 0.17110(18) 0.1974(3) 0.12498(17) 0.0276(10) Uani 1 1 d . . . . .
H7 H 0.195360 0.167738 0.115025 0.033 Uiso 1 1 calc R U . . .
C8 C 0.18920(17) 0.2643(3) 0.15790(15) 0.0215(9) Uani 1 1 d . . . . .
C9 C 0.31163(17) 0.2024(3) 0.15957(15) 0.0221(9) Uani 1 1 d . . . . .
H9 H 0.310721 0.252975 0.140599 0.026 Uiso 1 1 calc R U . . .
C10 C 0.27907(16) 0.2003(3) 0.18300(14) 0.0197(9) Uani 1 1 d . . . . .
K5 K 0.35404(4) 0.24073(7) 0.28102(3) 0.0255(2) Uani 1 1 d . . . . .
K6 K 0.31775(4) -0.00057(7) 0.26195(3) 0.0254(2) Uani 1 1 d . . . . .
Se1 Se 0.08212(2) 0.09337(4) 0.26833(2) 0.02922(12) Uani 1 1 d . . . . .
Se2 Se 0.42491(2) 0.05377(4) 0.35350(2) 0.03105(13) Uani 1 1 d . . . . .
Se3 Se 0.26044(2) 0.59733(4) 0.32126(2) 0.02997(12) Uani 1 1 d . . . . .
C12 C 0.26830(17) 0.3671(3) 0.18237(15) 0.0204(9) Uani 1 1 d . . . . .
C13 C 0.12080(19) 0.1176(3) 0.37985(16) 0.0273(10) Uani 1 1 d . . . . .
C14 C 0.1524(2) 0.0437(4) 0.3986(2) 0.0444(14) Uani 1 1 d . . . . .
H14 H 0.174496 0.020436 0.384428 0.053 Uiso 1 1 calc R U . . .
C15 C 0.1523(2) 0.0026(4) 0.4379(2) 0.0462(14) Uani 1 1 d . . . . .
H15 H 0.174084 -0.048933 0.450347 0.055 Uiso 1 1 calc R U . . .
C16 C 0.1216(3) 0.0353(4) 0.4589(2) 0.0518(16) Uani 1 1 d . . . . .
H16 H 0.124544 0.011428 0.487641 0.062 Uiso 1 1 calc R U . . .
C17 C 0.0860(4) 0.1032(5) 0.4381(3) 0.077(3) Uani 1 1 d . . . . .
H17 H 0.060623 0.120770 0.449860 0.092 Uiso 1 1 calc R U . . .
C18 C 0.0876(4) 0.1461(5) 0.3996(3) 0.076(3) Uani 1 1 d . . . . .
H18 H 0.064962 0.196487 0.386723 0.091 Uiso 1 1 calc R U . . .
C19 C 0.09137(18) 0.2824(3) 0.32628(16) 0.0245(9) Uani 1 1 d . . . . .
C20 C 0.1194(2) 0.3516(3) 0.35555(18) 0.0326(11) Uani 1 1 d . . . . .
H20 H 0.155185 0.342285 0.375429 0.039 Uiso 1 1 calc R U . . .
C21 C 0.0950(2) 0.4344(4) 0.3558(2) 0.0406(13) Uani 1 1 d . . . . .
H21 H 0.114276 0.481759 0.375760 0.049 Uiso 1 1 calc R U . . .
C22 C 0.0427(2) 0.4479(4) 0.3269(2) 0.0428(14) Uani 1 1 d . . . . .
H22 H 0.025982 0.504139 0.327580 0.051 Uiso 1 1 calc R U . . .
C23 C 0.0151(2) 0.3802(4) 0.2973(2) 0.0449(14) Uani 1 1 d . . . . .
H23 H -0.020534 0.390050 0.277104 0.054 Uiso 1 1 calc R U . . .
C24 C 0.0393(2) 0.2968(4) 0.29686(18) 0.0351(11) Uani 1 1 d . . . . .
H24 H 0.020152 0.249967 0.276437 0.042 Uiso 1 1 calc R U . . .
C25 C 0.3432(2) -0.0177(3) 0.39883(18) 0.0308(11) Uani 1 1 d . . . . .
C26 C 0.3498(2) -0.1026(4) 0.3824(2) 0.0461(14) Uani 1 1 d . . . . .
H26 H 0.375366 -0.110565 0.369586 0.055 Uiso 1 1 calc R U . . .
C27 C 0.3191(3) -0.1754(4) 0.3848(3) 0.071(2) Uani 1 1 d . . . . .
H27 H 0.322932 -0.232708 0.372491 0.085 Uiso 1 1 calc R U . . .
C28 C 0.2836(3) -0.1660(5) 0.4045(3) 0.076(3) Uani 1 1 d . . . . .
H28 H 0.263177 -0.216667 0.406530 0.091 Uiso 1 1 calc R U . . .
C29 C 0.2776(3) -0.0821(5) 0.4214(3) 0.0576(18) Uani 1 1 d . . . . .
H29 H 0.253025 -0.075705 0.435504 0.069 Uiso 1 1 calc R U . . .
C30 C 0.3064(2) -0.0070(4) 0.4185(2) 0.0420(13) Uani 1 1 d . . . . .
H30 H 0.301146 0.050732 0.429625 0.050 Uiso 1 1 calc R U . . .
C31 C 0.42746(19) 0.1022(3) 0.45459(16) 0.0283(10) Uani 1 1 d . . . . .
C32 C 0.4314(2) 0.0443(4) 0.49057(17) 0.0374(12) Uani 1 1 d . . . . .
H32 H 0.408335 -0.006458 0.485031 0.045 Uiso 1 1 calc R U . . .
C33 C 0.4687(3) 0.0602(4) 0.53449(18) 0.0453(15) Uani 1 1 d . . . . .
H33 H 0.471143 0.020506 0.558896 0.054 Uiso 1 1 calc R U . . .
C34 C 0.5018(2) 0.1333(5) 0.54244(19) 0.0491(17) Uani 1 1 d . . . . .
H34 H 0.527032 0.144717 0.572565 0.059 Uiso 1 1 calc R U . . .
C35 C 0.4990(3) 0.1908(5) 0.5070(2) 0.0509(16) Uani 1 1 d . . . . .
H35 H 0.522534 0.240882 0.512731 0.061 Uiso 1 1 calc R U . . .
C36 C 0.4616(2) 0.1751(4) 0.46291(18) 0.0379(12) Uani 1 1 d . . . . .
H36 H 0.459565 0.214614 0.438551 0.045 Uiso 1 1 calc R U . . .
C37 C 0.35839(19) 0.5096(3) 0.40617(16) 0.0258(10) Uani 1 1 d . . . . .
C38 C 0.3863(2) 0.4342(4) 0.42885(19) 0.0371(12) Uani 1 1 d . . . . .
H38 H 0.367943 0.381550 0.432103 0.045 Uiso 1 1 calc R U . . .
C39 C 0.4412(2) 0.4348(4) 0.4470(2) 0.0439(14) Uani 1 1 d . . . . .
H39 H 0.460199 0.382675 0.462715 0.053 Uiso 1 1 calc R U . . .
C40 C 0.4678(2) 0.5101(4) 0.4424(2) 0.0464(14) Uani 1 1 d . . . . .
H40 H 0.505213 0.509807 0.454559 0.056 Uiso 1 1 calc R U . . .
C41 C 0.4409(2) 0.5858(4) 0.42040(19) 0.0418(13) Uani 1 1 d . . . . .
H41 H 0.459555 0.638224 0.417476 0.050 Uiso 1 1 calc R U . . .
C42 C 0.3863(2) 0.5858(4) 0.40238(19) 0.0382(12) Uani 1 1 d . . . . .
H42 H 0.367699 0.638671 0.387224 0.046 Uiso 1 1 calc R U . . .
C43 C 0.26150(19) 0.5421(3) 0.42104(16) 0.0272(10) Uani 1 1 d . . . . .
C44 C 0.2804(3) 0.5013(4) 0.4645(2) 0.0445(14) Uani 1 1 d . . . . .
H44 H 0.306991 0.455778 0.472035 0.053 Uiso 1 1 calc R U . . .
C45 C 0.2604(3) 0.5275(4) 0.4964(2) 0.0495(15) Uani 1 1 d . . . . .
H45 H 0.273409 0.499894 0.525899 0.059 Uiso 1 1 calc R U . . .
C46 C 0.2218(2) 0.5932(4) 0.4857(2) 0.0407(13) Uani 1 1 d . . . . .
H46 H 0.208740 0.611894 0.507999 0.049 Uiso 1 1 calc R U . . .
C47 C 0.2023(2) 0.6314(4) 0.4432(2) 0.0440(14) Uani 1 1 d . . . . .
H47 H 0.175164 0.675766 0.435621 0.053 Uiso 1 1 calc R U . . .
C48 C 0.2221(2) 0.6057(4) 0.41105(19) 0.0376(12) Uani 1 1 d . . . . .
H48 H 0.208009 0.632578 0.381441 0.045 Uiso 1 1 calc R U . . .
C49 C 0.1002(2) 0.0979(4) 0.05106(18) 0.0360(12) Uani 1 1 d . . . . .
C50 C 0.1254(2) 0.1267(5) 0.0233(2) 0.0512(16) Uani 1 1 d . . . . .
H50 H 0.144709 0.182108 0.029849 0.061 Uiso 1 1 calc R U . . .
C51 C 0.1223(3) 0.0742(6) -0.0145(2) 0.065(2) Uani 1 1 d . . . . .
H51 H 0.139629 0.094088 -0.033492 0.078 Uiso 1 1 calc R U . . .
C52 C 0.0947(3) -0.0052(6) -0.0241(3) 0.070(2) Uani 1 1 d . . . . .
H52 H 0.092246 -0.039886 -0.050127 0.084 Uiso 1 1 calc R U . . .
C53 C 0.0707(3) -0.0353(5) 0.0034(3) 0.066(2) Uani 1 1 d . . . . .
H53 H 0.051811 -0.091164 -0.003479 0.079 Uiso 1 1 calc R U . . .
C54 C 0.0735(2) 0.0155(5) 0.0418(2) 0.0505(16) Uani 1 1 d . . . . .
H54 H 0.057139 -0.006401 0.061184 0.061 Uiso 1 1 calc R U . . .
C55 C 0.06540(19) 0.2679(3) 0.07848(15) 0.0278(10) Uani 1 1 d . . . . .
C56 C 0.0881(2) 0.3433(4) 0.06642(16) 0.0344(12) Uani 1 1 d . . . . .
H56 H 0.123305 0.339876 0.068437 0.041 Uiso 1 1 calc R U . . .
C57 C 0.0597(2) 0.4225(4) 0.05161(18) 0.0424(13) Uani 1 1 d . . . . .
H57 H 0.075657 0.473895 0.044045 0.051 Uiso 1 1 calc R U . . .
C58 C 0.0078(2) 0.4273(5) 0.04774(19) 0.0471(15) Uani 1 1 d . . . . .
H58 H -0.011794 0.481988 0.037554 0.057 Uiso 1 1 calc R U . . .
C59 C -0.0152(2) 0.3527(5) 0.05868(19) 0.0444(14) Uani 1 1 d . . . . .
H59 H -0.050842 0.355846 0.055614 0.053 Uiso 1 1 calc R U . . .
C60 C 0.0132(2) 0.2730(4) 0.07416(17) 0.0342(11) Uani 1 1 d . . . . .
H60 H -0.002833 0.221856 0.081813 0.041 Uiso 1 1 calc R U . . .
C61 C 0.31548(18) 0.0081(3) 0.14756(15) 0.0236(9) Uani 1 1 d . . . . .
C62 C 0.26377(19) 0.0126(3) 0.11485(16) 0.0277(10) Uani 1 1 d . . . . .
H62 H 0.249917 0.069227 0.100765 0.033 Uiso 1 1 calc R U . . .
C63 C 0.2326(2) -0.0646(4) 0.10282(18) 0.0344(11) Uani 1 1 d . . . . .
H63 H 0.197321 -0.060487 0.080955 0.041 Uiso 1 1 calc R U . . .
C64 C 0.2525(2) -0.1470(4) 0.1223(2) 0.0415(13) Uani 1 1 d . . . . .
H64 H 0.230930 -0.199937 0.113848 0.050 Uiso 1 1 calc R U . . .
C65 C 0.3039(3) -0.1534(4) 0.1544(2) 0.0453(14) Uani 1 1 d . . . . .
H65 H 0.317592 -0.210646 0.167765 0.054 Uiso 1 1 calc R U . . .
C66 C 0.3353(2) -0.0760(4) 0.16697(18) 0.0352(12) Uani 1 1 d . . . . .
H66 H 0.370576 -0.080505 0.188927 0.042 Uiso 1 1 calc R U . . .
C67 C 0.37812(17) 0.1330(3) 0.11931(16) 0.0258(10) Uani 1 1 d . . . . .
C68 C 0.3923(2) 0.2215(4) 0.11227(17) 0.0327(11) Uani 1 1 d . . . . .
H68 H 0.390197 0.269694 0.131514 0.039 Uiso 1 1 calc R U . . .
C69 C 0.4093(2) 0.2394(4) 0.07723(19) 0.0406(13) Uani 1 1 d . . . . .
H69 H 0.418191 0.299826 0.072254 0.049 Uiso 1 1 calc R U . . .
C70 C 0.4133(2) 0.1701(5) 0.04990(19) 0.0469(15) Uani 1 1 d . . . . .
H70 H 0.424987 0.182220 0.025970 0.056 Uiso 1 1 calc R U . . .
C71 C 0.4005(2) 0.0833(4) 0.05725(19) 0.0413(13) Uani 1 1 d . . . . .
H71 H 0.403934 0.035131 0.038604 0.050 Uiso 1 1 calc R U . . .
C72 C 0.3825(2) 0.0642(4) 0.09148(19) 0.0375(12) Uani 1 1 d . . . . .
H72 H 0.373161 0.003603 0.095719 0.045 Uiso 1 1 calc R U . . .
C73 C 0.33687(19) 0.5397(3) 0.15968(17) 0.0269(10) Uani 1 1 d . . . . .
C74 C 0.3528(2) 0.4768(4) 0.13490(19) 0.0366(12) Uani 1 1 d . . . . .
H74 H 0.328582 0.432899 0.116229 0.044 Uiso 1 1 calc R U . . .
C75 C 0.4042(2) 0.4782(4) 0.1375(2) 0.0448(14) Uani 1 1 d . . . . .
H75 H 0.414684 0.436305 0.119809 0.054 Uiso 1 1 calc R U . . .
C76 C 0.4404(2) 0.5403(4) 0.1656(2) 0.0438(14) Uani 1 1 d . . . . .
H76 H 0.475646 0.540650 0.167380 0.053 Uiso 1 1 calc R U . . .
C77 C 0.4250(2) 0.6015(4) 0.1908(2) 0.0413(13) Uani 1 1 d . . . . .
H77 H 0.449783 0.643749 0.210323 0.050 Uiso 1 1 calc R U . . .
C78 C 0.3732(2) 0.6018(4) 0.18786(17) 0.0317(11) Uani 1 1 d . . . . .
H78 H 0.362780 0.644557 0.205166 0.038 Uiso 1 1 calc R U . . .
C79 C 0.2313(2) 0.5944(3) 0.09821(16) 0.0278(10) Uani 1 1 d . . . . .
C80 C 0.1777(2) 0.6093(4) 0.08585(18) 0.0353(11) Uani 1 1 d . . . . .
H80 H 0.161059 0.588039 0.105115 0.042 Uiso 1 1 calc R U . . .
C81 C 0.1484(2) 0.6549(4) 0.04557(19) 0.0418(13) Uani 1 1 d . . . . .
H81 H 0.111787 0.664822 0.037243 0.050 Uiso 1 1 calc R U . . .
C82 C 0.1729(2) 0.6862(4) 0.01739(18) 0.0420(14) Uani 1 1 d . . . . .
H82 H 0.153039 0.717885 -0.010127 0.050 Uiso 1 1 calc R U . . .
C83 C 0.2259(2) 0.6712(4) 0.02947(19) 0.0400(13) Uani 1 1 d . . . . .
H83 H 0.242469 0.692750 0.010168 0.048 Uiso 1 1 calc R U . . .
C84 C 0.2556(2) 0.6248(3) 0.06957(17) 0.0343(11) Uani 1 1 d . . . . .
H84 H 0.292036 0.613916 0.077410 0.041 Uiso 1 1 calc R U . . .
Se4 Se 0.07368(2) 0.09366(4) 0.14363(2) 0.03207(12) Uani 1 1 d . . . . .
O101 O 0.11312(14) 0.4737(2) 0.21437(11) 0.0310(7) Uani 1 1 d D . . . .
C102 C 0.1004(3) 0.5119(5) 0.1700(2) 0.0548(17) Uani 1 1 d D . . . .
H10A H 0.097184 0.463607 0.147225 0.066 Uiso 1 1 calc R U . . .
H10B H 0.127895 0.555728 0.170280 0.066 Uiso 1 1 calc R U . . .
C103 C 0.0497(3) 0.5584(5) 0.1591(3) 0.071(2) Uani 1 1 d D . . . .
H10C H 0.019886 0.514964 0.147224 0.085 Uiso 1 1 calc R U . . .
H10D H 0.044371 0.607403 0.136226 0.085 Uiso 1 1 calc R U . . .
C104 C 0.0551(3) 0.5965(5) 0.2042(3) 0.072(2) Uani 1 1 d D . . . .
H10E H 0.020975 0.594252 0.207697 0.086 Uiso 1 1 calc R U . . .
H10F H 0.067342 0.660476 0.207337 0.086 Uiso 1 1 calc R U . . .
C105 C 0.0953(3) 0.5371(5) 0.2395(2) 0.0612(19) Uani 1 1 d D . . . .
H10G H 0.125041 0.574251 0.260256 0.073 Uiso 1 1 calc R U . . .
H10H H 0.079141 0.504450 0.258113 0.073 Uiso 1 1 calc R U . . .
O111 O 0.21814(15) -0.0578(3) 0.24430(13) 0.0384(8) Uani 1 1 d . . . . .
C112 C 0.1883(3) -0.1214(5) 0.2090(2) 0.0546(16) Uani 1 1 d . . . . .
H11A H 0.211226 -0.150698 0.195595 0.066 Uiso 1 1 calc R U . . .
H11B H 0.159221 -0.089681 0.184335 0.066 Uiso 1 1 calc R U . . .
C113 C 0.1665(3) -0.1916(5) 0.2314(3) 0.0641(19) Uani 1 1 d . . . . .
H11C H 0.128836 -0.180067 0.224740 0.077 Uiso 1 1 calc R U . . .
H11D H 0.170394 -0.253864 0.221088 0.077 Uiso 1 1 calc R U . . .
C114 C 0.1996(4) -0.1788(6) 0.2807(3) 0.086(3) Uani 1 1 d . . . . .
H11E H 0.180051 -0.196539 0.299736 0.103 Uiso 1 1 calc R U . . .
H11F H 0.232120 -0.215875 0.289886 0.103 Uiso 1 1 calc R U . . .
C115 C 0.2122(3) -0.0826(5) 0.2857(2) 0.0594(18) Uani 1 1 d . . . . .
H11G H 0.183378 -0.047275 0.289180 0.071 Uiso 1 1 calc R U . . .
H11H H 0.245224 -0.071498 0.312754 0.071 Uiso 1 1 calc R U . . .
O121 O 0.43025(13) 0.3714(3) 0.30002(12) 0.0350(8) Uani 1 1 d . . . . .
C122 C 0.4754(3) 0.3546(6) 0.3419(2) 0.0636(19) Uani 1 1 d . . . . .
H12A H 0.477680 0.289515 0.350587 0.076 Uiso 1 1 calc R U . . .
H12B H 0.473844 0.391996 0.367321 0.076 Uiso 1 1 calc R U . . .
C123 C 0.5216(3) 0.3823(7) 0.3303(3) 0.089(3) Uani 1 1 d . . . . .
H12C H 0.530005 0.447683 0.337014 0.107 Uiso 1 1 calc R U . . .
H12D H 0.553283 0.345811 0.348066 0.107 Uiso 1 1 calc R U . . .
C124 C 0.5045(3) 0.3645(6) 0.2817(3) 0.070(2) Uani 1 1 d . . . . .
H24E H 0.511302 0.300366 0.276033 0.084 Uiso 1 1 calc R U . . .
H24F H 0.522831 0.405070 0.267702 0.084 Uiso 1 1 calc R U . . .
C125 C 0.4480(3) 0.3837(5) 0.2634(2) 0.0582(18) Uani 1 1 d . . . . .
H12E H 0.441195 0.446959 0.251700 0.070 Uiso 1 1 calc R U . . .
H12F H 0.428998 0.341613 0.237791 0.070 Uiso 1 1 calc R U . . .
O131 O 0.41606(14) 0.6489(2) 0.30748(13) 0.0361(8) Uani 1 1 d . . . . .
C132 C 0.4719(2) 0.6665(4) 0.3207(2) 0.0413(13) Uani 1 1 d . . . . .
H13A H 0.484976 0.635859 0.299382 0.050 Uiso 1 1 calc R U . . .
H13B H 0.492330 0.643839 0.352140 0.050 Uiso 1 1 calc R U . . .
C133 C 0.4774(2) 0.7687(4) 0.3186(2) 0.0519(16) Uani 1 1 d . . . . .
H13C H 0.502113 0.784844 0.304050 0.062 Uiso 1 1 calc R U . . .
H13D H 0.490215 0.795797 0.349648 0.062 Uiso 1 1 calc R U . . .
C134 C 0.4214(2) 0.8012(4) 0.2894(2) 0.0444(14) Uani 1 1 d . . . . .
H13E H 0.415423 0.864533 0.296989 0.053 Uiso 1 1 calc R U . . .
H13F H 0.413559 0.796703 0.256199 0.053 Uiso 1 1 calc R U . . .
C135 C 0.3899(2) 0.7334(4) 0.3041(2) 0.0445(14) Uani 1 1 d . . . . .
H13G H 0.389295 0.750936 0.334018 0.053 Uiso 1 1 calc R U . . .
H13H H 0.353183 0.729941 0.281099 0.053 Uiso 1 1 calc R U . . .
C11 C 0.24423(18) 0.4288(3) 0.14740(15) 0.0238(9) Uani 1 1 d . . . . .
H11 H 0.215128 0.410808 0.120552 0.029 Uiso 1 1 calc R U . . .
O61A O -0.0197(3) 0.3043(10) 0.1712(6) 0.043(3) Uani 0.77(2) 1 d D U P D 1
C62A C -0.0570(4) 0.3773(9) 0.1607(8) 0.048(3) Uani 0.77(2) 1 d D U P D 1
H62A H -0.061394 0.405943 0.131178 0.057 Uiso 0.77(2) 1 calc R U P D 1
H62B H -0.044882 0.424351 0.185021 0.057 Uiso 0.77(2) 1 calc R U P D 1
C63A C -0.1085(3) 0.3358(8) 0.1578(6) 0.074(4) Uani 0.77(2) 1 d D U P D 1
H63A H -0.124414 0.372533 0.175277 0.088 Uiso 0.77(2) 1 calc R U P D 1
H63B H -0.133930 0.331065 0.125581 0.088 Uiso 0.77(2) 1 calc R U P D 1
C64A C -0.0927(4) 0.2432(7) 0.1789(5) 0.059(3) Uani 0.77(2) 1 d D U P D 1
H64A H -0.082417 0.245183 0.212463 0.071 Uiso 0.77(2) 1 calc R U P D 1
H64B H -0.121720 0.198652 0.165356 0.071 Uiso 0.77(2) 1 calc R U P D 1
C65A C -0.0471(4) 0.2201(8) 0.1672(4) 0.049(3) Uani 0.77(2) 1 d D U P D 1
H65A H -0.024224 0.174179 0.188743 0.059 Uiso 0.77(2) 1 calc R U P D 1
H65B H -0.059046 0.195873 0.135590 0.059 Uiso 0.77(2) 1 calc R U P D 1
O61B O -0.0177(11) 0.300(3) 0.182(2) 0.052(13) Uani 0.23(2) 1 d D U P D 2
C62B C -0.0602(16) 0.360(2) 0.158(2) 0.045(11) Uani 0.23(2) 1 d D U P D 2
H62C H -0.051414 0.399991 0.137206 0.054 Uiso 0.23(2) 1 calc R U P D 2
H62D H -0.067607 0.398750 0.180679 0.054 Uiso 0.23(2) 1 calc R U P D 2
C63B C -0.1070(9) 0.3021(18) 0.1322(12) 0.049(8) Uani 0.23(2) 1 d D U P D 2
H63C H -0.139758 0.329345 0.132440 0.058 Uiso 0.23(2) 1 calc R U P D 2
H63D H -0.110926 0.294485 0.099968 0.058 Uiso 0.23(2) 1 calc R U P D 2
C64B C -0.0953(13) 0.213(2) 0.1569(18) 0.082(13) Uani 0.23(2) 1 d D U P D 2
H64C H -0.112266 0.210177 0.179208 0.098 Uiso 0.23(2) 1 calc R U P D 2
H64D H -0.108239 0.162057 0.135082 0.098 Uiso 0.23(2) 1 calc R U P D 2
C65B C -0.0380(13) 0.210(3) 0.1804(19) 0.076(13) Uani 0.23(2) 1 d D U P D 2
H65C H -0.028088 0.187222 0.212033 0.091 Uiso 0.23(2) 1 calc R U P D 2
H65D H -0.023066 0.168734 0.164019 0.091 Uiso 0.23(2) 1 calc R U P D 2

#


#

_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
O71A C75A 1.425(15) . ?
O71A C72A 1.443(15) . ?
C72A C73A 1.503(16) . ?
C72A H72A 0.9900 . ?
C72A H72B 0.9900 . ?
C73A C74A 1.481(16) . ?
C73A H73A 0.9900 . ?
C73A H73B 0.9900 . ?
C74A C75A 1.457(16) . ?
C74A H74A 0.9900 . ?
C74A H74B 0.9900 . ?
C75A H75A 0.9900 . ?
C75A H75B 0.9900 . ?
O71B C72B 1.412(10) . ?
O71B C75B 1.454(10) . ?
C72B C73B 1.479(12) . ?
C72B H72C 0.9900 . ?
C72B H72D 0.9900 . ?
C73B C74B 1.465(12) . ?
C73B H73C 0.9900 . ?
C73B H73D 0.9900 . ?
C74B C75B 1.443(11) . ?
C74B H74C 0.9900 . ?
C74B H74D 0.9900 . ?
C75B H75C 0.9900 . ?
C75B H75D 0.9900 . ?
O81A C82A 1.425(12) . ?
O81A C85A 1.444(12) . ?
C82A C83A 1.501(13) . ?
C82A H82A 0.9900 . ?
C82A H82B 0.9900 . ?
C83A C84A 1.497(12) . ?
C83A H83A 0.9900 . ?
C83A H83B 0.9900 . ?
C84A C85A 1.489(12) . ?
C84A H84A 0.9900 . ?
C84A H84B 0.9900 . ?
C85A H85A 0.9900 . ?
C85A H85B 0.9900 . ?
O81B C82B 1.420(15) . ?
O81B C85B 1.435(14) . ?
C82B C83B 1.483(15) . ?
C82B H82C 0.9900 . ?
C82B H82D 0.9900 . ?
C83B C84B 1.498(14) . ?
C83B H83C 0.9900 . ?
C83B H83D 0.9900 . ?
C84B C85B 1.487(15) . ?
C84B H84C 0.9900 . ?
C84B H84D 0.9900 . ?
C85B H85C 0.9900 . ?
C85B H85D 0.9900 . ?
O91A C92A 1.414(12) . ?
O91A C95A 1.431(13) . ?
C92A C93A 1.485(14) . ?
C92A H92A 0.9900 . ?
C92A H92B 0.9900 . ?
C93A C94A 1.505(14) . ?
C93A H93A 0.9900 . ?
C93A H93B 0.9900 . ?
C94A C95A 1.456(14) . ?
C94A H94A 0.9900 . ?
C94A H94B 0.9900 . ?
C95A H95A 0.9900 . ?
C95A H95B 0.9900 . ?
O91B C92B 1.398(14) . ?
O91B C95B 1.422(14) . ?
C92B C93B 1.502(15) . ?
C92B H92C 0.9900 . ?
C92B H92D 0.9900 . ?
C93B C94B 1.504(15) . ?
C93B H93C 0.9900 . ?
C93B H93D 0.9900 . ?
C94B C95B 1.464(15) . ?
C94B H94C 0.9900 . ?
C94B H94D 0.9900 . ?
C95B H95C 0.9900 . ?
C95B H95D 0.9900 . ?
K1 O3 2.645(3) . ?
K1 O6 2.686(3) . ?
K1 O131 2.708(4) . ?
K1 O121 2.721(4) . ?
K1 Se6 3.4139(11) . ?
K1 C125 3.431(7) . ?
K1 Se3 3.4630(11) . ?
K1 K2 3.6677(14) . ?
K1 K5 3.7902(14) . ?
P1 C1 1.743(5) . ?
P1 C13 1.825(5) . ?
P1 C19 1.834(5) . ?
P1 Se1 2.1436(13) . ?
O1 C2 1.259(5) . ?
O1 K3 2.658(3) . ?
O1 K2 2.722(3) . ?
O1 K4 2.902(3) . ?
N1 C4 1.437(6) . ?
N1 C6 1.440(6) . ?
N1 C2 1.442(5) . ?
N1 K5 3.394(4) . ?
N1 K4 3.407(4) . ?
N1 K2 3.449(4) . ?
C1 C2 1.379(6) . ?
C1 H1 0.9500 . ?
P2 C3 1.736(5) . ?
P2 C25 1.822(5) . ?
P2 C31 1.827(5) . ?
P2 Se2 2.1498(12) . ?
O2 C4 1.266(5) . ?
O2 K6 2.692(3) . ?
O2 K4 2.763(3) . ?
O2 K5 3.234(3) . ?
N2 C10 1.435(6) . ?
N2 C8 1.438(5) . ?
N2 C12 1.445(6) . ?
N2 K2 3.314(4) . ?
C2 K4 3.020(4) . ?
C2 K2 3.507(4) . ?
K2 O101 2.746(4) . ?
K2 O4 2.747(3) . ?
K2 C12 2.997(4) . ?
K2 O6 3.039(3) . ?
K2 O3 3.058(3) . ?
K2 C6 3.082(4) . ?
K2 Se3 3.3995(11) . ?
K2 C102 3.441(6) . ?
K2 C8 3.470(5) . ?
K3 O61B 2.67(3) . ?
K3 O4 2.679(3) . ?
K3 O61A 2.704(9) . ?
K3 O101 2.745(4) . ?
K3 C65B 3.42(4) . ?
K3 Se4 3.4757(12) . ?
K3 C102 3.498(7) . ?
K3 Se1 3.5430(11) . ?
K3 K4 3.6441(14) . ?
P3 C5 1.739(5) . ?
P3 C43 1.819(5) . ?
P3 C37 1.827(5) . ?
P3 Se3 2.1395(13) . ?
O3 C6 1.265(5) . ?
O3 K5 2.705(3) . ?
C3 C4 1.379(6) . ?
C3 K5 3.464(4) . ?
C3 H3 0.9500 . ?
P5 C9 1.740(4) . ?
P5 C67 1.819(5) . ?
P5 C61 1.827(5) . ?
P5 Se5 2.1454(12) . ?
O5 C10 1.264(5) . ?
O5 K6 2.585(3) . ?
O5 K4 2.730(3) . ?
O5 K5 2.894(3) . ?
C5 C6 1.384(6) . ?
C5 H5 0.9500 . ?
Se6 P6 2.1484(13) . ?
K4 O111 2.765(4) . ?
K4 C8 3.121(4) . ?
K4 O4 3.258(3) . ?
K4 C115 3.412(7) . ?
K4 Se4 3.4195(11) . ?
K4 C7 3.420(5) . ?
K4 C10 3.536(4) . ?
P4 C7 1.741(5) . ?
P4 C55 1.829(5) . ?
P4 C49 1.832(5) . ?
P4 Se4 2.1449(14) . ?
O4 C8 1.265(5) . ?
C4 K5 3.084(4) . ?
Se5 K5 3.5545(11) . ?
Se5 K6 3.5808(11) . ?
P6 C11 1.740(5) . ?
P6 C79 1.827(5) . ?
P6 C73 1.828(5) . ?
O6 C12 1.264(5) . ?
O6 K5 2.812(3) . ?
C6 K5 3.486(4) . ?
C7 C8 1.376(6) . ?
C7 H7 0.9500 . ?
C9 C10 1.372(6) . ?
C9 H9 0.9500 . ?
C10 K5 3.041(4) . ?
K5 O121 2.732(4) . ?
K5 Se2 3.6204(11) . ?
K6 O111 2.712(4) . ?
K6 Se2 3.3267(11) . ?
K6 C66 3.418(5) . ?
K6 C115 3.495(7) . ?
C12 C11 1.383(6) . ?
C13 C18 1.362(8) . ?
C13 C14 1.372(8) . ?
C14 C15 1.388(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.353(9) . ?
C15 H15 0.9500 . ?
C16 C17 1.372(10) . ?
C16 H16 0.9500 . ?
C17 C18 1.389(9) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.388(7) . ?
C19 C20 1.388(7) . ?
C20 C21 1.390(8) . ?
C20 H20 0.9500 . ?
C21 C22 1.386(9) . ?
C21 H21 0.9500 . ?
C22 C23 1.375(9) . ?
C22 H22 0.9500 . ?
C23 C24 1.396(8) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.389(8) . ?
C25 C30 1.393(7) . ?
C26 C27 1.383(9) . ?
C26 H26 0.9500 . ?
C27 C28 1.360(12) . ?
C27 H27 0.9500 . ?
C28 C29 1.381(11) . ?
C28 H28 0.9500 . ?
C29 C30 1.383(9) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C36 1.381(8) . ?
C31 C32 1.392(7) . ?
C32 C33 1.389(8) . ?
C32 H32 0.9500 . ?
C33 C34 1.367(10) . ?
C33 H33 0.9500 . ?
C34 C35 1.382(10) . ?
C34 H34 0.9500 . ?
C35 C36 1.393(8) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.378(7) . ?
C37 C42 1.390(7) . ?
C38 C39 1.394(8) . ?
C38 H38 0.9500 . ?
C39 C40 1.366(9) . ?
C39 H39 0.9500 . ?
C40 C41 1.366(9) . ?
C40 H40 0.9500 . ?
C41 C42 1.385(8) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C48 1.372(7) . ?
C43 C44 1.403(8) . ?
C44 C45 1.384(8) . ?
C44 H44 0.9500 . ?
C45 C46 1.378(9) . ?
C45 H45 0.9500 . ?
C46 C47 1.361(8) . ?
C46 H46 0.9500 . ?
C47 C48 1.384(7) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C50 1.384(8) . ?
C49 C54 1.387(8) . ?
C50 C51 1.398(8) . ?
C50 H50 0.9500 . ?
C51 C52 1.359(11) . ?
C51 H51 0.9500 . ?
C52 C53 1.358(11) . ?
C52 H52 0.9500 . ?
C53 C54 1.403(9) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C60 1.392(7) . ?
C55 C56 1.396(7) . ?
C56 C57 1.377(8) . ?
C56 H56 0.9500 . ?
C57 C58 1.391(9) . ?
C57 H57 0.9500 . ?
C58 C59 1.376(9) . ?
C58 H58 0.9500 . ?
C59 C60 1.387(8) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 C66 1.392(7) . ?
C61 C62 1.398(7) . ?
C62 C63 1.381(7) . ?
C62 H62 0.9500 . ?
C63 C64 1.372(8) . ?
C63 H63 0.9500 . ?
C64 C65 1.386(9) . ?
C64 H64 0.9500 . ?
C65 C66 1.389(8) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 C72 1.377(7) . ?
C67 C68 1.399(7) . ?
C68 C69 1.391(7) . ?
C68 H68 0.9500 . ?
C69 C70 1.369(9) . ?
C69 H69 0.9500 . ?
C70 C71 1.366(9) . ?
C70 H70 0.9500 . ?
C71 C72 1.388(7) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C73 C78 1.390(7) . ?
C73 C74 1.391(7) . ?
C74 C75 1.387(8) . ?
C74 H74 0.9500 . ?
C75 C76 1.387(9) . ?
C75 H75 0.9500 . ?
C76 C77 1.376(9) . ?
C76 H76 0.9500 . ?
C77 C78 1.394(7) . ?
C77 H77 0.9500 . ?
C78 H78 0.9500 . ?
C79 C80 1.389(7) . ?
C79 C84 1.396(7) . ?
C80 C81 1.387(7) . ?
C80 H80 0.9500 . ?
C81 C82 1.392(8) . ?
C81 H81 0.9500 . ?
C82 C83 1.376(9) . ?
C82 H82 0.9500 . ?
C83 C84 1.390(8) . ?
C83 H83 0.9500 . ?
C84 H84 0.9500 . ?
O101 C102 1.426(6) . ?
O101 C105 1.432(6) . ?
C102 C103 1.472(9) . ?
C102 H10A 0.9900 . ?
C102 H10B 0.9900 . ?
C103 C104 1.489(10) . ?
C103 H10C 0.9900 . ?
C103 H10D 0.9900 . ?
C104 C105 1.506(9) . ?
C104 H10E 0.9900 . ?
C104 H10F 0.9900 . ?
C105 H10G 0.9900 . ?
C105 H10H 0.9900 . ?
O111 C115 1.433(7) . ?
O111 C112 1.442(7) . ?
C112 C113 1.501(10) . ?
C112 H11A 0.9900 . ?
C112 H11B 0.9900 . ?
C113 C114 1.481(11) . ?
C113 H11C 0.9900 . ?
C113 H11D 0.9900 . ?
C114 C115 1.448(10) . ?
C114 H11E 0.9900 . ?
C114 H11F 0.9900 . ?
C115 H11G 0.9900 . ?
C115 H11H 0.9900 . ?
O121 C125 1.439(7) . ?
O121 C122 1.441(7) . ?
C122 C123 1.515(11) . ?
C122 H12A 0.9900 . ?
C122 H12B 0.9900 . ?
C123 C124 1.448(12) . ?
C123 H12C 0.9900 . ?
C123 H12D 0.9900 . ?
C124 C125 1.462(10) . ?
C124 H24E 0.9900 . ?
C124 H24F 0.9900 . ?
C125 H12E 0.9900 . ?
C125 H12F 0.9900 . ?
O131 C135 1.418(7) . ?
O131 C132 1.452(6) . ?
C132 C133 1.511(8) . ?
C132 H13A 0.9900 . ?
C132 H13B 0.9900 . ?
C133 C134 1.532(8) . ?
C133 H13C 0.9900 . ?
C133 H13D 0.9900 . ?
C134 C135 1.511(8) . ?
C134 H13E 0.9900 . ?
C134 H13F 0.9900 . ?
C135 H13G 0.9900 . ?
C135 H13H 0.9900 . ?
C11 H11 0.9500 . ?
O61A C65A 1.428(9) . ?
O61A C62A 1.430(10) . ?
C62A C63A 1.515(11) . ?
C62A H62A 0.9900 . ?
C62A H62B 0.9900 . ?
C63A C64A 1.502(11) . ?
C63A H63A 0.9900 . ?
C63A H63B 0.9900 . ?
C64A C65A 1.484(10) . ?
C64A H64A 0.9900 . ?
C64A H64B 0.9900 . ?
C65A H65A 0.9900 . ?
C65A H65B 0.9900 . ?
O61B C62B 1.418(15) . ?
O61B C65B 1.426(15) . ?
C62B C63B 1.497(16) . ?
C62B H62C 0.9900 . ?
C62B H62D 0.9900 . ?
C63B C64B 1.489(15) . ?
C63B H63C 0.9900 . ?
C63B H63D 0.9900 . ?
C64B C65B 1.460(15) . ?
C64B H64C 0.9900 . ?
C64B H64D 0.9900 . ?
C65B H65C 0.9900 . ?
C65B H65D 0.9900 . ?

#

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C75A O71A C72A 104.6(15) . . ?
O71A C72A C73A 102.2(16) . . ?
O71A C72A H72A 111.3 . . ?
C73A C72A H72A 111.3 . . ?
O71A C72A H72B 111.3 . . ?
C73A C72A H72B 111.3 . . ?
H72A C72A H72B 109.2 . . ?
C74A C73A C72A 102.3(15) . . ?
C74A C73A H73A 111.3 . . ?
C72A C73A H73A 111.3 . . ?
C74A C73A H73B 111.3 . . ?
C72A C73A H73B 111.3 . . ?
H73A C73A H73B 109.2 . . ?
C75A C74A C73A 104.7(14) . . ?
C75A C74A H74A 110.8 . . ?
C73A C74A H74A 110.8 . . ?
C75A C74A H74B 110.8 . . ?
C73A C74A H74B 110.8 . . ?
H74A C74A H74B 108.9 . . ?
O71A C75A C74A 108.8(14) . . ?
O71A C75A H75A 109.9 . . ?
C74A C75A H75A 109.9 . . ?
O71A C75A H75B 109.9 . . ?
C74A C75A H75B 109.9 . . ?
H75A C75A H75B 108.3 . . ?
C72B O71B C75B 107.1(7) . . ?
O71B C72B C73B 108.7(8) . . ?
O71B C72B H72C 110.0 . . ?
C73B C72B H72C 110.0 . . ?
O71B C72B H72D 110.0 . . ?
C73B C72B H72D 110.0 . . ?
H72C C72B H72D 108.3 . . ?
C74B C73B C72B 104.5(8) . . ?
C74B C73B H73C 110.9 . . ?
C72B C73B H73C 110.9 . . ?
C74B C73B H73D 110.9 . . ?
C72B C73B H73D 110.9 . . ?
H73C C73B H73D 108.9 . . ?
C75B C74B C73B 106.8(9) . . ?
C75B C74B H74C 110.4 . . ?
C73B C74B H74C 110.4 . . ?
C75B C74B H74D 110.4 . . ?
C73B C74B H74D 110.4 . . ?
H74C C74B H74D 108.6 . . ?
C74B C75B O71B 108.5(8) . . ?
C74B C75B H75C 110.0 . . ?
O71B C75B H75C 110.0 . . ?
C74B C75B H75D 110.0 . . ?
O71B C75B H75D 110.0 . . ?
H75C C75B H75D 108.4 . . ?
C82A O81A C85A 103.9(10) . . ?
O81A C82A C83A 107.1(8) . . ?
O81A C82A H82A 110.3 . . ?
C83A C82A H82A 110.3 . . ?
O81A C82A H82B 110.3 . . ?
C83A C82A H82B 110.3 . . ?
H82A C82A H82B 108.5 . . ?
C84A C83A C82A 104.3(8) . . ?
C84A C83A H83A 110.9 . . ?
C82A C83A H83A 110.9 . . ?
C84A C83A H83B 110.9 . . ?
C82A C83A H83B 110.9 . . ?
H83A C83A H83B 108.9 . . ?
C85A C84A C83A 104.5(10) . . ?
C85A C84A H84A 110.9 . . ?
C83A C84A H84A 110.9 . . ?
C85A C84A H84B 110.9 . . ?
C83A C84A H84B 110.9 . . ?
H84A C84A H84B 108.9 . . ?
O81A C85A C84A 104.1(9) . . ?
O81A C85A H85A 110.9 . . ?
C84A C85A H85A 110.9 . . ?
O81A C85A H85B 110.9 . . ?
C84A C85A H85B 110.9 . . ?
H85A C85A H85B 109.0 . . ?
C82B O81B C85B 106.3(13) . . ?
O81B C82B C83B 107.8(13) . . ?
O81B C82B H82C 110.1 . . ?
C83B C82B H82C 110.1 . . ?
O81B C82B H82D 110.1 . . ?
C83B C82B H82D 110.1 . . ?
H82C C82B H82D 108.5 . . ?
C82B C83B C84B 105.6(13) . . ?
C82B C83B H83C 110.6 . . ?
C84B C83B H83C 110.6 . . ?
C82B C83B H83D 110.6 . . ?
C84B C83B H83D 110.6 . . ?
H83C C83B H83D 108.8 . . ?
C85B C84B C83B 103.5(12) . . ?
C85B C84B H84C 111.1 . . ?
C83B C84B H84C 111.1 . . ?
C85B C84B H84D 111.1 . . ?
C83B C84B H84D 111.1 . . ?
H84C C84B H84D 109.0 . . ?
O81B C85B C84B 105.2(15) . . ?
O81B C85B H85C 110.7 . . ?
C84B C85B H85C 110.7 . . ?
O81B C85B H85D 110.7 . . ?
C84B C85B H85D 110.7 . . ?
H85C C85B H85D 108.8 . . ?
C92A O91A C95A 106.9(10) . . ?
O91A C92A C93A 106.6(10) . . ?
O91A C92A H92A 110.4 . . ?
C93A C92A H92A 110.4 . . ?
O91A C92A H92B 110.4 . . ?
C93A C92A H92B 110.4 . . ?
H92A C92A H92B 108.6 . . ?
C92A C93A C94A 101.9(11) . . ?
C92A C93A H93A 111.4 . . ?
C94A C93A H93A 111.4 . . ?
C92A C93A H93B 111.4 . . ?
C94A C93A H93B 111.4 . . ?
H93A C93A H93B 109.2 . . ?
C95A C94A C93A 105.7(11) . . ?
C95A C94A H94A 110.6 . . ?
C93A C94A H94A 110.6 . . ?
C95A C94A H94B 110.6 . . ?
C93A C94A H94B 110.6 . . ?
H94A C94A H94B 108.7 . . ?
O91A C95A C94A 108.4(11) . . ?
O91A C95A H95A 110.0 . . ?
C94A C95A H95A 110.0 . . ?
O91A C95A H95B 110.0 . . ?
C94A C95A H95B 110.0 . . ?
H95A C95A H95B 108.4 . . ?
C92B O91B C95B 110.2(12) . . ?
O91B C92B C93B 104.6(12) . . ?
O91B C92B H92C 110.8 . . ?
C93B C92B H92C 110.8 . . ?
O91B C92B H92D 110.8 . . ?
C93B C92B H92D 110.8 . . ?
H92C C92B H92D 108.9 . . ?
C92B C93B C94B 100.5(12) . . ?
C92B C93B H93C 111.7 . . ?
C94B C93B H93C 111.7 . . ?
C92B C93B H93D 111.7 . . ?
C94B C93B H93D 111.7 . . ?
H93C C93B H93D 109.5 . . ?
C95B C94B C93B 105.1(12) . . ?
C95B C94B H94C 110.7 . . ?
C93B C94B H94C 110.7 . . ?
C95B C94B H94D 110.7 . . ?
C93B C94B H94D 110.7 . . ?
H94C C94B H94D 108.8 . . ?
O91B C95B C94B 105.9(11) . . ?
O91B C95B H95C 110.6 . . ?
C94B C95B H95C 110.6 . . ?
O91B C95B H95D 110.6 . . ?
C94B C95B H95D 110.6 . . ?
H95C C95B H95D 108.7 . . ?
O3 K1 O6 76.40(10) . . ?
O3 K1 O131 144.18(11) . . ?
O6 K1 O131 138.50(11) . . ?
O3 K1 O121 80.31(10) . . ?
O6 K1 O121 76.34(10) . . ?
O131 K1 O121 98.34(11) . . ?
O3 K1 Se6 114.81(8) . . ?
O6 K1 Se6 74.19(7) . . ?
O131 K1 Se6 88.34(9) . . ?
O121 K1 Se6 141.99(8) . . ?
O3 K1 C125 100.40(14) . . ?
O6 K1 C125 69.42(15) . . ?
O131 K1 C125 89.22(15) . . ?
O121 K1 C125 23.63(14) . . ?
Se6 K1 C125 120.50(12) . . ?
O3 K1 Se3 74.32(7) . . ?
O6 K1 Se3 110.50(7) . . ?
O131 K1 Se3 94.07(8) . . ?
O121 K1 Se3 150.89(8) . . ?
Se6 K1 Se3 64.20(2) . . ?
C125 K1 Se3 174.40(12) . . ?
O3 K1 K2 55.11(7) . . ?
O6 K1 K2 54.54(7) . . ?
O131 K1 K2 143.43(9) . . ?
O121 K1 K2 117.84(8) . . ?
Se6 K1 K2 60.32(2) . . ?
C125 K1 K2 121.79(13) . . ?
Se3 K1 K2 56.86(2) . . ?
O3 K1 K5 45.54(7) . . ?
O6 K1 K5 47.82(7) . . ?
O131 K1 K5 144.39(9) . . ?
O121 K1 K5 46.08(8) . . ?
Se6 K1 K5 119.75(3) . . ?
C125 K1 K5 58.55(13) . . ?
Se3 K1 K5 116.97(3) . . ?
K2 K1 K5 72.05(3) . . ?
C1 P1 C13 103.6(2) . . ?
C1 P1 C19 109.2(2) . . ?
C13 P1 C19 104.0(2) . . ?
C1 P1 Se1 116.51(16) . . ?
C13 P1 Se1 111.65(16) . . ?
C19 P1 Se1 110.95(16) . . ?
C2 O1 K3 149.7(3) . . ?
C2 O1 K2 118.8(3) . . ?
K3 O1 K2 90.14(9) . . ?
C2 O1 K4 83.1(2) . . ?
K3 O1 K4 81.78(9) . . ?
K2 O1 K4 102.62(10) . . ?
C4 N1 C6 119.9(3) . . ?
C4 N1 C2 119.6(3) . . ?
C6 N1 C2 117.5(3) . . ?
C4 N1 K5 65.3(2) . . ?
C6 N1 K5 81.5(2) . . ?
C2 N1 K5 141.4(3) . . ?
C4 N1 K4 83.3(2) . . ?
C6 N1 K4 141.4(3) . . ?
C2 N1 K4 62.3(2) . . ?
K5 N1 K4 81.70(8) . . ?
C4 N1 K2 142.9(3) . . ?
C6 N1 K2 63.2(2) . . ?
C2 N1 K2 80.3(2) . . ?
K5 N1 K2 79.75(8) . . ?
K4 N1 K2 79.65(8) . . ?
C2 C1 P1 119.3(3) . . ?
C2 C1 H1 120.4 . . ?
P1 C1 H1 120.4 . . ?
C3 P2 C25 108.0(2) . . ?
C3 P2 C31 105.4(2) . . ?
C25 P2 C31 105.2(2) . . ?
C3 P2 Se2 116.38(16) . . ?
C25 P2 Se2 111.37(17) . . ?
C31 P2 Se2 109.75(16) . . ?
C4 O2 K6 141.2(3) . . ?
C4 O2 K4 118.0(3) . . ?
K6 O2 K4 85.62(9) . . ?
C4 O2 K5 71.9(2) . . ?
K6 O2 K5 75.79(8) . . ?
K4 O2 K5 95.43(9) . . ?
C10 N2 C8 118.6(3) . . ?
C10 N2 C12 117.7(3) . . ?
C8 N2 C12 121.2(4) . . ?
C10 N2 K2 138.2(3) . . ?
C8 N2 K2 83.9(2) . . ?
C12 N2 K2 64.7(2) . . ?
O1 C2 C1 125.4(4) . . ?
O1 C2 N1 117.1(4) . . ?
C1 C2 N1 117.5(4) . . ?
O1 C2 K4 72.5(2) . . ?
C1 C2 K4 105.0(3) . . ?
N1 C2 K4 92.7(2) . . ?
O1 C2 K2 42.8(2) . . ?
C1 C2 K2 162.8(3) . . ?
N1 C2 K2 75.8(2) . . ?
K4 C2 K2 84.19(10) . . ?
O1 K2 O101 79.71(10) . . ?
O1 K2 O4 74.13(9) . . ?
O101 K2 O4 72.31(10) . . ?
O1 K2 C12 116.92(11) . . ?
O101 K2 C12 121.83(11) . . ?
O4 K2 C12 62.00(10) . . ?
O1 K2 O6 119.94(9) . . ?
O101 K2 O6 144.26(9) . . ?
O4 K2 O6 84.30(9) . . ?
C12 K2 O6 24.17(10) . . ?
O1 K2 O3 82.31(9) . . ?
O101 K2 O3 150.26(9) . . ?
O4 K2 O3 124.66(9) . . ?
C12 K2 O3 87.48(10) . . ?
O6 K2 O3 65.47(8) . . ?
O1 K2 C6 61.26(11) . . ?
O101 K2 C6 128.04(11) . . ?
O4 K2 C6 121.70(11) . . ?
C12 K2 C6 106.56(12) . . ?
O6 K2 C6 87.16(10) . . ?
O3 K2 C6 23.78(10) . . ?
O1 K2 N2 91.68(9) . . ?
O101 K2 N2 114.74(10) . . ?
O4 K2 N2 43.68(9) . . ?
C12 K2 N2 25.84(10) . . ?
O6 K2 N2 42.23(8) . . ?
O3 K2 N2 89.18(9) . . ?
C6 K2 N2 100.17(11) . . ?
O1 K2 Se3 111.53(7) . . ?
O101 K2 Se3 94.24(8) . . ?
O4 K2 Se3 164.62(7) . . ?
C12 K2 Se3 122.95(9) . . ?
O6 K2 Se3 103.80(6) . . ?
O3 K2 Se3 70.70(6) . . ?
C6 K2 Se3 72.33(9) . . ?
N2 K2 Se3 146.03(7) . . ?
O1 K2 C102 98.60(14) . . ?
O101 K2 C102 23.37(12) . . ?
O4 K2 C102 64.73(14) . . ?
C12 K2 C102 100.75(14) . . ?
O6 K2 C102 121.44(12) . . ?
O3 K2 C102 170.10(13) . . ?
C6 K2 C102 151.33(13) . . ?
N2 K2 C102 100.63(13) . . ?
Se3 K2 C102 99.97(13) . . ?
O1 K2 N1 41.86(9) . . ?
O101 K2 N1 119.91(10) . . ?
O4 K2 N1 97.53(9) . . ?
C12 K2 N1 100.68(11) . . ?
O6 K2 N1 89.07(9) . . ?
O3 K2 N1 41.01(8) . . ?
C6 K2 N1 24.65(10) . . ?
N2 K2 N1 85.24(9) . . ?
Se3 K2 N1 95.67(6) . . ?
C102 K2 N1 140.42(13) . . ?
O1 K2 C8 80.77(10) . . ?
O101 K2 C8 91.28(10) . . ?
O4 K2 C8 19.36(9) . . ?
C12 K2 C8 44.98(11) . . ?
O6 K2 C8 65.70(9) . . ?
O3 K2 C8 109.00(9) . . ?
C6 K2 C8 112.84(11) . . ?
N2 K2 C8 24.34(9) . . ?
Se3 K2 C8 167.24(8) . . ?
C102 K2 C8 80.84(14) . . ?
N1 K2 C8 91.51(9) . . ?
O1 K3 O61B 141.9(15) . . ?
O1 K3 O4 76.29(9) . . ?
O61B K3 O4 141.3(14) . . ?
O1 K3 O61A 148.5(4) . . ?
O4 K3 O61A 134.6(4) . . ?
O1 K3 O101 80.85(10) . . ?
O61B K3 O101 101.7(11) . . ?
O4 K3 O101 73.38(10) . . ?
O61A K3 O101 100.4(3) . . ?
O1 K3 C65B 134.3(8) . . ?
O61B K3 C65B 23.1(7) . . ?
O4 K3 C65B 142.5(11) . . ?
O101 K3 C65B 124.7(7) . . ?
O1 K3 Se4 108.72(7) . . ?
O61B K3 Se4 90.4(13) . . ?
O4 K3 Se4 77.27(7) . . ?
O61A K3 Se4 88.0(4) . . ?
O101 K3 Se4 145.90(8) . . ?
C65B K3 Se4 72.4(10) . . ?
O1 K3 C102 98.51(13) . . ?
O61B K3 C102 96.1(10) . . ?
O4 K3 C102 64.42(13) . . ?
O61A K3 C102 92.5(3) . . ?
O101 K3 C102 22.54(12) . . ?
C65B K3 C102 118.2(6) . . ?
Se4 K3 C102 125.51(11) . . ?
O1 K3 Se1 72.62(7) . . ?
O61B K3 Se1 86.1(11) . . ?
O4 K3 Se1 120.45(7) . . ?
O61A K3 Se1 90.9(3) . . ?
O101 K3 Se1 144.73(8) . . ?
C65B K3 Se1 66.1(6) . . ?
Se4 K3 Se1 66.91(2) . . ?
C102 K3 Se1 167.22(11) . . ?
O1 K3 K4 52.01(7) . . ?
O61B K3 K4 140.1(10) . . ?
O4 K3 K4 59.74(7) . . ?
O61A K3 K4 141.0(3) . . ?
O101 K3 K4 118.18(8) . . ?
C65B K3 K4 117.0(6) . . ?
Se4 K3 K4 57.35(2) . . ?
C102 K3 K4 121.07(11) . . ?
Se1 K3 K4 61.00(2) . . ?
O1 K3 K2 45.61(7) . . ?
O61B K3 K2 147.6(11) . . ?
O4 K3 K2 46.15(7) . . ?
O61A K3 K2 146.5(3) . . ?
O101 K3 K2 46.09(7) . . ?
C65B K3 K2 169.2(9) . . ?
Se4 K3 K2 118.43(3) . . ?
C102 K3 K2 56.00(11) . . ?
Se1 K3 K2 117.44(3) . . ?
K4 K3 K2 72.15(3) . . ?
C5 P3 C43 104.1(2) . . ?
C5 P3 C37 108.4(2) . . ?
C43 P3 C37 106.9(2) . . ?
C5 P3 Se3 117.22(16) . . ?
C43 P3 Se3 110.37(17) . . ?
C37 P3 Se3 109.27(16) . . ?
C6 O3 K1 146.8(3) . . ?
C6 O3 K5 118.2(3) . . ?
K1 O3 K5 90.20(10) . . ?
C6 O3 K2 79.2(2) . . ?
K1 O3 K2 79.69(9) . . ?
K5 O3 K2 98.98(10) . . ?
C4 C3 P2 119.0(3) . . ?
C4 C3 K5 62.6(2) . . ?
P2 C3 K5 100.06(18) . . ?
C4 C3 H3 120.5 . . ?
P2 C3 H3 120.5 . . ?
K5 C3 H3 106.3 . . ?
C9 P5 C67 104.0(2) . . ?
C9 P5 C61 107.9(2) . . ?
C67 P5 C61 105.0(2) . . ?
C9 P5 Se5 116.95(16) . . ?
C67 P5 Se5 112.03(15) . . ?
C61 P5 Se5 110.16(15) . . ?
C10 O5 K6 151.2(3) . . ?
C10 O5 K4 120.0(3) . . ?
K6 O5 K4 88.44(9) . . ?
C10 O5 K5 84.3(2) . . ?
K6 O5 K5 83.76(9) . . ?
K4 O5 K5 104.49(10) . . ?
C6 C5 P3 119.2(3) . . ?
C6 C5 H5 120.4 . . ?
P3 C5 H5 120.4 . . ?
P6 Se6 K1 90.48(4) . . ?
P6 Se6 K2 88.59(4) . . ?
K1 Se6 K2 63.37(2) . . ?
O5 K4 O2 73.20(9) . . ?
O5 K4 O111 83.47(10) . . ?
O2 K4 O111 71.98(10) . . ?
O5 K4 O1 114.72(9) . . ?
O2 K4 O1 82.83(9) . . ?
O111 K4 O1 143.30(10) . . ?
O5 K4 C2 112.17(11) . . ?
O2 K4 C2 60.33(11) . . ?
O111 K4 C2 120.32(12) . . ?
O1 K4 C2 24.45(10) . . ?
O5 K4 C8 60.71(10) . . ?
O2 K4 C8 120.67(11) . . ?
O111 K4 C8 131.26(12) . . ?
O1 K4 C8 84.48(11) . . ?
C2 K4 C8 104.15(12) . . ?
O5 K4 O4 80.71(8) . . ?
O2 K4 O4 123.86(9) . . ?
O111 K4 O4 152.30(10) . . ?
O1 K4 O4 64.40(8) . . ?
C2 K4 O4 86.82(10) . . ?
C8 K4 O4 22.75(10) . . ?
O5 K4 N1 88.07(9) . . ?
O2 K4 N1 42.20(9) . . ?
O111 K4 N1 112.86(10) . . ?
O1 K4 N1 41.95(8) . . ?
C2 K4 N1 25.01(10) . . ?
C8 K4 N1 98.72(11) . . ?
O4 K4 N1 89.24(8) . . ?
O5 K4 C115 101.53(15) . . ?
O2 K4 C115 63.20(14) . . ?
O111 K4 C115 24.03(14) . . ?
O1 K4 C115 119.83(14) . . ?
C2 K4 C115 98.46(15) . . ?
C8 K4 C115 155.29(15) . . ?
O4 K4 C115 172.87(14) . . ?
N1 K4 C115 97.57(14) . . ?
O5 K4 Se4 114.26(7) . . ?
O2 K4 Se4 164.76(8) . . ?
O111 K4 Se4 95.12(8) . . ?
O1 K4 Se4 104.48(7) . . ?
C2 K4 Se4 123.67(9) . . ?
C8 K4 Se4 73.84(8) . . ?
O4 K4 Se4 71.27(6) . . ?
N1 K4 Se4 146.41(7) . . ?
C115 K4 Se4 101.72(13) . . ?
O5 K4 C7 61.39(10) . . ?
O2 K4 C7 133.24(11) . . ?
O111 K4 C7 111.17(11) . . ?
O1 K4 C7 105.53(10) . . ?
C2 K4 C7 127.18(12) . . ?
C8 K4 C7 23.72(11) . . ?
O4 K4 C7 41.13(9) . . ?
N1 K4 C7 121.83(10) . . ?
C115 K4 C7 134.23(15) . . ?
Se4 K4 C7 58.40(8) . . ?
O5 K4 C10 18.04(9) . . ?
O2 K4 C10 85.44(10) . . ?
O111 K4 C10 99.92(11) . . ?
O1 K4 C10 104.29(10) . . ?
C2 K4 C10 109.25(11) . . ?
C8 K4 C10 43.03(10) . . ?
O4 K4 C10 62.68(9) . . ?
N1 K4 C10 88.49(9) . . ?
C115 K4 C10 119.35(15) . . ?
Se4 K4 C10 105.22(7) . . ?
C7 K4 C10 47.80(10) . . ?
C7 P4 C55 108.2(2) . . ?
C7 P4 C49 103.3(2) . . ?
C55 P4 C49 106.1(2) . . ?
C7 P4 Se4 117.96(18) . . ?
C55 P4 Se4 108.94(17) . . ?
C49 P4 Se4 111.59(19) . . ?
C8 O4 K3 140.5(3) . . ?
C8 O4 K2 114.6(3) . . ?
K3 O4 K2 89.17(9) . . ?
C8 O4 K4 72.5(2) . . ?
K3 O4 K4 75.02(8) . . ?
K2 O4 K4 93.58(9) . . ?
O2 C4 C3 125.3(4) . . ?
O2 C4 N1 116.5(4) . . ?
C3 C4 N1 118.1(4) . . ?
O2 C4 K5 85.2(2) . . ?
C3 C4 K5 94.0(3) . . ?
N1 C4 K5 89.6(2) . . ?
O2 C4 K4 43.6(2) . . ?
C3 C4 K4 168.8(3) . . ?
N1 C4 K4 72.9(2) . . ?
K5 C4 K4 84.09(10) . . ?
P5 Se5 K5 89.97(4) . . ?
P5 Se5 K6 83.81(4) . . ?
K5 Se5 K6 61.81(2) . . ?
C11 P6 C79 105.2(2) . . ?
C11 P6 C73 110.0(2) . . ?
C79 P6 C73 105.5(2) . . ?
C11 P6 Se6 116.62(16) . . ?
C79 P6 Se6 107.93(16) . . ?
C73 P6 Se6 110.76(16) . . ?
C12 O6 K1 145.5(3) . . ?
C12 O6 K5 119.5(3) . . ?
K1 O6 K5 87.12(9) . . ?
C12 O6 K2 76.0(2) . . ?
K1 O6 K2 79.42(8) . . ?
K5 O6 K2 97.07(9) . . ?
O3 C6 C5 125.8(4) . . ?
O3 C6 N1 117.1(4) . . ?
C5 C6 N1 117.1(4) . . ?
O3 C6 K2 77.0(2) . . ?
C5 C6 K2 99.1(3) . . ?
N1 C6 K2 92.1(2) . . ?
O3 C6 K5 43.1(2) . . ?
C5 C6 K5 167.9(3) . . ?
N1 C6 K5 74.3(2) . . ?
K2 C6 K5 83.58(10) . . ?
C8 C7 P4 121.9(4) . . ?
C8 C7 K4 65.8(3) . . ?
P4 C7 K4 95.2(2) . . ?
C8 C7 H7 119.1 . . ?
P4 C7 H7 119.1 . . ?
K4 C7 H7 109.1 . . ?
O4 C8 C7 125.7(4) . . ?
O4 C8 N2 117.7(4) . . ?
C7 C8 N2 116.5(4) . . ?
O4 C8 K4 84.7(2) . . ?
C7 C8 K4 90.4(3) . . ?
N2 C8 K4 92.2(2) . . ?
O4 C8 K2 46.0(2) . . ?
C7 C8 K2 170.0(3) . . ?
N2 C8 K2 71.8(2) . . ?
K4 C8 K2 83.37(10) . . ?
C10 C9 P5 120.0(3) . . ?
C10 C9 H9 120.0 . . ?
P5 C9 H9 120.0 . . ?
O5 C10 C9 125.4(4) . . ?
O5 C10 N2 116.8(4) . . ?
C9 C10 N2 117.7(4) . . ?
O5 C10 K5 71.3(2) . . ?
C9 C10 K5 102.9(3) . . ?
N2 C10 K5 95.8(2) . . ?
O5 C10 K4 42.0(2) . . ?
C9 C10 K4 162.6(3) . . ?
N2 C10 K4 76.3(2) . . ?
K5 C10 K4 84.76(10) . . ?
O3 K5 O121 79.06(10) . . ?
O3 K5 O6 73.36(9) . . ?
O121 K5 O6 74.12(10) . . ?
O3 K5 O5 117.90(10) . . ?
O121 K5 O5 144.46(10) . . ?
O6 K5 O5 81.17(9) . . ?
O3 K5 C10 115.13(11) . . ?
O121 K5 C10 121.19(12) . . ?
O6 K5 C10 59.12(10) . . ?
O5 K5 C10 24.44(10) . . ?
O3 K5 C4 61.77(11) . . ?
O121 K5 C4 129.42(12) . . ?
O6 K5 C4 118.52(11) . . ?
O5 K5 C4 84.83(10) . . ?
C10 K5 C4 104.54(12) . . ?
O3 K5 O2 82.30(9) . . ?
O121 K5 O2 151.11(10) . . ?
O6 K5 O2 121.01(9) . . ?
O5 K5 O2 64.33(8) . . ?
C10 K5 O2 86.73(10) . . ?
C4 K5 O2 22.96(10) . . ?
O3 K5 N1 42.65(9) . . ?
O121 K5 N1 120.68(10) . . ?
O6 K5 N1 94.10(9) . . ?
O5 K5 N1 85.73(9) . . ?
C10 K5 N1 97.54(10) . . ?
C4 K5 N1 25.05(10) . . ?
O2 K5 N1 40.54(8) . . ?
O3 K5 C3 61.75(10) . . ?
O121 K5 C3 110.28(11) . . ?
O6 K5 C3 132.24(10) . . ?
O5 K5 C3 105.23(10) . . ?
C10 K5 C3 127.04(12) . . ?
C4 K5 C3 23.40(11) . . ?
O2 K5 C3 40.90(9) . . ?
N1 K5 C3 41.23(10) . . ?
O3 K5 C6 18.65(10) . . ?
O121 K5 C6 96.90(11) . . ?
O6 K5 C6 83.39(10) . . ?
O5 K5 C6 105.29(10) . . ?
C10 K5 C6 109.92(11) . . ?
C4 K5 C6 44.02(11) . . ?
O2 K5 C6 63.72(9) . . ?
N1 K5 C6 24.11(9) . . ?
C3 K5 C6 48.99(10) . . ?
O3 K5 Se5 171.48(8) . . ?
O121 K5 Se5 92.77(8) . . ?
O6 K5 Se5 106.95(7) . . ?
O5 K5 Se5 70.29(6) . . ?
C10 K5 Se5 71.15(8) . . ?
C4 K5 Se5 123.50(9) . . ?
O2 K5 Se5 104.28(6) . . ?
N1 K5 Se5 144.60(7) . . ?
C3 K5 Se5 119.91(8) . . ?
C6 K5 Se5 167.51(8) . . ?
O3 K5 Se2 113.42(7) . . ?
O121 K5 Se2 102.41(8) . . ?
O6 K5 Se2 171.98(7) . . ?
O5 K5 Se2 98.60(6) . . ?
C10 K5 Se2 118.85(9) . . ?
C4 K5 Se2 69.34(8) . . ?
O2 K5 Se2 65.41(6) . . ?
N1 K5 Se2 93.88(7) . . ?
C3 K5 Se2 55.64(7) . . ?
C6 K5 Se2 104.34(7) . . ?
Se5 K5 Se2 65.68(2) . . ?
O5 K6 O2 76.70(10) . . ?
O5 K6 O111 87.31(11) . . ?
O2 K6 O111 73.89(11) . . ?
O5 K6 Se2 113.54(8) . . ?
O2 K6 Se2 75.47(7) . . ?
O111 K6 Se2 137.33(9) . . ?
O5 K6 C66 81.53(11) . . ?
O2 K6 C66 157.89(11) . . ?
O111 K6 C66 101.56(13) . . ?
Se2 K6 C66 117.53(10) . . ?
O5 K6 C115 102.52(15) . . ?
O2 K6 C115 62.50(14) . . ?
O111 K6 C115 22.48(14) . . ?
Se2 K6 C115 115.11(12) . . ?
C66 K6 C115 119.78(15) . . ?
O5 K6 Se5 72.94(7) . . ?
O2 K6 Se5 116.80(7) . . ?
O111 K6 Se5 153.47(9) . . ?
Se2 K6 Se5 68.47(2) . . ?
C66 K6 Se5 58.89(10) . . ?
C115 K6 Se5 175.29(13) . . ?
O5 K6 K5 51.73(7) . . ?
O2 K6 K5 58.80(7) . . ?
O111 K6 K5 121.46(9) . . ?
Se2 K6 K5 62.15(2) . . ?
C66 K6 K5 109.54(10) . . ?
C115 K6 K5 119.59(13) . . ?
Se5 K6 K5 58.74(2) . . ?
O5 K6 K4 47.39(7) . . ?
O2 K6 K4 47.99(7) . . ?
O111 K6 K4 47.99(9) . . ?
Se2 K6 K4 121.25(3) . . ?
C66 K6 K4 112.78(9) . . ?
C115 K6 K4 56.45(13) . . ?
Se5 K6 K4 119.32(3) . . ?
K5 K6 K4 74.21(3) . . ?
P1 Se1 K3 86.04(4) . . ?
P1 Se1 K4 89.57(4) . . ?
K3 Se1 K4 60.87(2) . . ?
P2 Se2 K6 93.85(4) . . ?
P2 Se2 K5 87.75(4) . . ?
K6 Se2 K5 63.52(2) . . ?
P3 Se3 K2 91.52(4) . . ?
P3 Se3 K1 87.15(4) . . ?
K2 Se3 K1 64.61(2) . . ?
O6 C12 C11 125.5(4) . . ?
O6 C12 N2 116.3(4) . . ?
C11 C12 N2 118.2(4) . . ?
O6 C12 K2 79.8(2) . . ?
C11 C12 K2 99.4(3) . . ?
N2 C12 K2 89.5(2) . . ?
C18 C13 C14 118.1(5) . . ?
C18 C13 P1 122.6(4) . . ?
C14 C13 P1 119.2(4) . . ?
C13 C14 C15 120.5(5) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C16 C15 C14 120.7(6) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C15 C16 C17 119.2(5) . . ?
C15 C16 H16 120.4 . . ?
C17 C16 H16 120.4 . . ?
C16 C17 C18 119.3(6) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 H17 120.3 . . ?
C13 C18 C17 121.5(6) . . ?
C13 C18 H18 119.2 . . ?
C17 C18 H18 119.2 . . ?
C24 C19 C20 119.7(5) . . ?
C24 C19 P1 121.2(4) . . ?
C20 C19 P1 119.0(4) . . ?
C19 C20 C21 120.0(5) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C22 C21 C20 120.1(5) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C23 C22 C21 120.1(5) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C22 C23 C24 120.1(5) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C19 C24 C23 120.0(5) . . ?
C19 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C26 C25 C30 119.7(5) . . ?
C26 C25 P2 121.8(4) . . ?
C30 C25 P2 118.5(4) . . ?
C27 C26 C25 120.0(6) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C28 C27 C26 120.8(7) . . ?
C28 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
C27 C28 C29 119.2(6) . . ?
C27 C28 H28 120.4 . . ?
C29 C28 H28 120.4 . . ?
C28 C29 C30 121.6(6) . . ?
C28 C29 H29 119.2 . . ?
C30 C29 H29 119.2 . . ?
C29 C30 C25 118.6(6) . . ?
C29 C30 H30 120.7 . . ?
C25 C30 H30 120.7 . . ?
C36 C31 C32 119.2(5) . . ?
C36 C31 P2 118.3(4) . . ?
C32 C31 P2 122.4(4) . . ?
C33 C32 C31 120.6(6) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C34 C33 C32 119.7(6) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C33 C34 C35 120.5(5) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 H34 119.7 . . ?
C34 C35 C36 119.9(6) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C31 C36 C35 120.0(6) . . ?
C31 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C38 C37 C42 118.5(5) . . ?
C38 C37 P3 120.4(4) . . ?
C42 C37 P3 121.0(4) . . ?
C37 C38 C39 120.2(5) . . ?
C37 C38 H38 119.9 . . ?
C39 C38 H38 119.9 . . ?
C40 C39 C38 120.2(6) . . ?
C40 C39 H39 119.9 . . ?
C38 C39 H39 119.9 . . ?
C41 C40 C39 120.4(5) . . ?
C41 C40 H40 119.8 . . ?
C39 C40 H40 119.8 . . ?
C40 C41 C42 119.7(5) . . ?
C40 C41 H41 120.2 . . ?
C42 C41 H41 120.2 . . ?
C41 C42 C37 120.9(5) . . ?
C41 C42 H42 119.5 . . ?
C37 C42 H42 119.5 . . ?
C48 C43 C44 118.2(5) . . ?
C48 C43 P3 121.6(4) . . ?
C44 C43 P3 120.1(4) . . ?
C45 C44 C43 119.9(5) . . ?
C45 C44 H44 120.0 . . ?
C43 C44 H44 120.0 . . ?
C46 C45 C44 120.4(6) . . ?
C46 C45 H45 119.8 . . ?
C44 C45 H45 119.8 . . ?
C47 C46 C45 119.9(5) . . ?
C47 C46 H46 120.1 . . ?
C45 C46 H46 120.1 . . ?
C46 C47 C48 120.2(6) . . ?
C46 C47 H47 119.9 . . ?
C48 C47 H47 119.9 . . ?
C43 C48 C47 121.4(5) . . ?
C43 C48 H48 119.3 . . ?
C47 C48 H48 119.3 . . ?
C50 C49 C54 119.3(5) . . ?
C50 C49 P4 120.1(4) . . ?
C54 C49 P4 120.6(4) . . ?
C49 C50 C51 120.0(6) . . ?
C49 C50 H50 120.0 . . ?
C51 C50 H50 120.0 . . ?
C52 C51 C50 120.3(7) . . ?
C52 C51 H51 119.9 . . ?
C50 C51 H51 119.9 . . ?
C53 C52 C51 120.4(6) . . ?
C53 C52 H52 119.8 . . ?
C51 C52 H52 119.8 . . ?
C52 C53 C54 120.6(7) . . ?
C52 C53 H53 119.7 . . ?
C54 C53 H53 119.7 . . ?
C49 C54 C53 119.4(6) . . ?
C49 C54 H54 120.3 . . ?
C53 C54 H54 120.3 . . ?
C60 C55 C56 119.1(5) . . ?
C60 C55 P4 121.2(4) . . ?
C56 C55 P4 119.7(4) . . ?
C57 C56 C55 120.5(5) . . ?
C57 C56 H56 119.7 . . ?
C55 C56 H56 119.7 . . ?
C56 C57 C58 120.0(6) . . ?
C56 C57 H57 120.0 . . ?
C58 C57 H57 120.0 . . ?
C59 C58 C57 119.8(5) . . ?
C59 C58 H58 120.1 . . ?
C57 C58 H58 120.1 . . ?
C58 C59 C60 120.5(5) . . ?
C58 C59 H59 119.7 . . ?
C60 C59 H59 119.7 . . ?
C59 C60 C55 119.9(5) . . ?
C59 C60 H60 120.0 . . ?
C55 C60 H60 120.0 . . ?
C66 C61 C62 118.7(4) . . ?
C66 C61 P5 121.8(4) . . ?
C62 C61 P5 119.5(4) . . ?
C63 C62 C61 120.6(5) . . ?
C63 C62 H62 119.7 . . ?
C61 C62 H62 119.7 . . ?
C64 C63 C62 120.2(5) . . ?
C64 C63 H63 119.9 . . ?
C62 C63 H63 119.9 . . ?
C63 C64 C65 120.2(5) . . ?
C63 C64 H64 119.9 . . ?
C65 C64 H64 119.9 . . ?
C64 C65 C66 119.9(5) . . ?
C64 C65 H65 120.0 . . ?
C66 C65 H65 120.0 . . ?
C65 C66 C61 120.3(5) . . ?
C65 C66 K6 103.3(4) . . ?
C61 C66 K6 86.3(3) . . ?
C65 C66 H66 119.8 . . ?
C61 C66 H66 119.8 . . ?
K6 C66 H66 80.5 . . ?
C72 C67 C68 118.6(5) . . ?
C72 C67 P5 122.1(4) . . ?
C68 C67 P5 119.3(4) . . ?
C69 C68 C67 120.3(5) . . ?
C69 C68 H68 119.8 . . ?
C67 C68 H68 119.8 . . ?
C70 C69 C68 120.2(6) . . ?
C70 C69 H69 119.9 . . ?
C68 C69 H69 119.9 . . ?
C71 C70 C69 119.6(5) . . ?
C71 C70 H70 120.2 . . ?
C69 C70 H70 120.2 . . ?
C70 C71 C72 121.2(5) . . ?
C70 C71 H71 119.4 . . ?
C72 C71 H71 119.4 . . ?
C67 C72 C71 120.1(5) . . ?
C67 C72 H72 120.0 . . ?
C71 C72 H72 120.0 . . ?
C78 C73 C74 119.3(5) . . ?
C78 C73 P6 121.7(4) . . ?
C74 C73 P6 118.9(4) . . ?
C75 C74 C73 120.0(5) . . ?
C75 C74 H74 120.0 . . ?
C73 C74 H74 120.0 . . ?
C74 C75 C76 120.6(5) . . ?
C74 C75 H75 119.7 . . ?
C76 C75 H75 119.7 . . ?
C77 C76 C75 119.6(5) . . ?
C77 C76 H76 120.2 . . ?
C75 C76 H76 120.2 . . ?
C76 C77 C78 120.3(5) . . ?
C76 C77 H77 119.8 . . ?
C78 C77 H77 119.8 . . ?
C73 C78 C77 120.2(5) . . ?
C73 C78 H78 119.9 . . ?
C77 C78 H78 119.9 . . ?
C80 C79 C84 119.6(5) . . ?
C80 C79 P6 117.9(4) . . ?
C84 C79 P6 122.4(4) . . ?
C81 C80 C79 120.4(5) . . ?
C81 C80 H80 119.8 . . ?
C79 C80 H80 119.8 . . ?
C80 C81 C82 119.8(6) . . ?
C80 C81 H81 120.1 . . ?
C82 C81 H81 120.1 . . ?
C83 C82 C81 119.9(5) . . ?
C83 C82 H82 120.1 . . ?
C81 C82 H82 120.1 . . ?
C82 C83 C84 120.8(5) . . ?
C82 C83 H83 119.6 . . ?
C84 C83 H83 119.6 . . ?
C83 C84 C79 119.4(5) . . ?
C83 C84 H84 120.3 . . ?
C79 C84 H84 120.3 . . ?
P4 Se4 K4 88.14(4) . . ?
P4 Se4 K3 88.49(4) . . ?
K4 Se4 K3 63.80(2) . . ?
C102 O101 C105 106.9(4) . . ?
C102 O101 K3 109.9(4) . . ?
C105 O101 K3 122.7(4) . . ?
C102 O101 K2 106.8(3) . . ?
C105 O101 K2 121.0(4) . . ?
K3 O101 K2 87.84(10) . . ?
O101 C102 C103 104.8(5) . . ?
O101 C102 K2 49.8(2) . . ?
C103 C102 K2 152.2(5) . . ?
O101 C102 K3 47.6(3) . . ?
C103 C102 K3 106.7(5) . . ?
K2 C102 K3 66.58(11) . . ?
O101 C102 H10A 110.8 . . ?
C103 C102 H10A 110.8 . . ?
K2 C102 H10A 91.6 . . ?
K3 C102 H10A 65.9 . . ?
O101 C102 H10B 110.8 . . ?
C103 C102 H10B 110.8 . . ?
K2 C102 H10B 75.2 . . ?
K3 C102 H10B 141.0 . . ?
H10A C102 H10B 108.9 . . ?
C102 C103 C104 102.7(6) . . ?
C102 C103 H10C 111.2 . . ?
C104 C103 H10C 111.2 . . ?
C102 C103 H10D 111.2 . . ?
C104 C103 H10D 111.2 . . ?
H10C C103 H10D 109.1 . . ?
C103 C104 C105 105.4(5) . . ?
C103 C104 H10E 110.7 . . ?
C105 C104 H10E 110.7 . . ?
C103 C104 H10F 110.7 . . ?
C105 C104 H10F 110.7 . . ?
H10E C104 H10F 108.8 . . ?
O101 C105 C104 106.0(5) . . ?
O101 C105 H10G 110.5 . . ?
C104 C105 H10G 110.5 . . ?
O101 C105 H10H 110.5 . . ?
C104 C105 H10H 110.5 . . ?
H10G C105 H10H 108.7 . . ?
C115 O111 C112 108.0(5) . . ?
C115 O111 K6 111.1(4) . . ?
C112 O111 K6 125.8(4) . . ?
C115 O111 K4 104.2(4) . . ?
C112 O111 K4 119.4(4) . . ?
K6 O111 K4 85.21(11) . . ?
O111 C112 C113 107.0(6) . . ?
O111 C112 H11A 110.3 . . ?
C113 C112 H11A 110.3 . . ?
O111 C112 H11B 110.3 . . ?
C113 C112 H11B 110.3 . . ?
H11A C112 H11B 108.6 . . ?
C114 C113 C112 102.5(6) . . ?
C114 C113 H11C 111.3 . . ?
C112 C113 H11C 111.3 . . ?
C114 C113 H11D 111.3 . . ?
C112 C113 H11D 111.3 . . ?
H11C C113 H11D 109.2 . . ?
C115 C114 C113 105.2(7) . . ?
C115 C114 H11E 110.7 . . ?
C113 C114 H11E 110.7 . . ?
C115 C114 H11F 110.7 . . ?
C113 C114 H11F 110.7 . . ?
H11E C114 H11F 108.8 . . ?
O111 C115 C114 104.8(6) . . ?
O111 C115 K4 51.8(3) . . ?
C114 C115 K4 146.3(5) . . ?
O111 C115 K6 46.4(3) . . ?
C114 C115 K6 119.7(6) . . ?
K4 C115 K6 64.93(11) . . ?
O111 C115 H11G 110.8 . . ?
C114 C115 H11G 110.8 . . ?
K4 C115 H11G 66.6 . . ?
K6 C115 H11G 128.1 . . ?
O111 C115 H11H 110.8 . . ?
C114 C115 H11H 110.8 . . ?
K4 C115 H11H 101.1 . . ?
K6 C115 H11H 64.4 . . ?
H11G C115 H11H 108.9 . . ?
C125 O121 C122 108.7(5) . . ?
C125 O121 K1 107.1(4) . . ?
C122 O121 K1 125.6(4) . . ?
C125 O121 K5 112.7(4) . . ?
C122 O121 K5 113.3(4) . . ?
K1 O121 K5 88.08(10) . . ?
O121 C122 C123 103.7(6) . . ?
O121 C122 H12A 111.0 . . ?
C123 C122 H12A 111.0 . . ?
O121 C122 H12B 111.0 . . ?
C123 C122 H12B 111.0 . . ?
H12A C122 H12B 109.0 . . ?
C124 C123 C122 104.9(6) . . ?
C124 C123 H12C 110.8 . . ?
C122 C123 H12C 110.8 . . ?
C124 C123 H12D 110.8 . . ?
C122 C123 H12D 110.8 . . ?
H12C C123 H12D 108.9 . . ?
C123 C124 C125 103.9(6) . . ?
C123 C124 H24E 111.0 . . ?
C125 C124 H24E 111.0 . . ?
C123 C124 H24F 111.0 . . ?
C125 C124 H24F 111.0 . . ?
H24E C124 H24F 109.0 . . ?
O121 C125 C124 107.6(6) . . ?
O121 C125 K1 49.3(3) . . ?
C124 C125 K1 141.8(5) . . ?
O121 C125 H12E 110.2 . . ?
C124 C125 H12E 110.2 . . ?
K1 C125 H12E 64.9 . . ?
O121 C125 H12F 110.2 . . ?
C124 C125 H12F 110.2 . . ?
K1 C125 H12F 107.0 . . ?
H12E C125 H12F 108.5 . . ?
C135 O131 C132 108.5(4) . . ?
C135 O131 K1 116.1(3) . . ?
C132 O131 K1 135.5(3) . . ?
O131 C132 C133 106.1(5) . . ?
O131 C132 H13A 110.5 . . ?
C133 C132 H13A 110.5 . . ?
O131 C132 H13B 110.5 . . ?
C133 C132 H13B 110.5 . . ?
H13A C132 H13B 108.7 . . ?
C132 C133 C134 104.0(5) . . ?
C132 C133 H13C 111.0 . . ?
C134 C133 H13C 111.0 . . ?
C132 C133 H13D 111.0 . . ?
C134 C133 H13D 111.0 . . ?
H13C C133 H13D 109.0 . . ?
C135 C134 C133 100.0(5) . . ?
C135 C134 H13E 111.8 . . ?
C133 C134 H13E 111.8 . . ?
C135 C134 H13F 111.8 . . ?
C133 C134 H13F 111.8 . . ?
H13E C134 H13F 109.5 . . ?
O131 C135 C134 105.2(5) . . ?
O131 C135 H13G 110.7 . . ?
C134 C135 H13G 110.7 . . ?
O131 C135 H13H 110.7 . . ?
C134 C135 H13H 110.7 . . ?
H13G C135 H13H 108.8 . . ?
C12 C11 P6 118.9(4) . . ?
C12 C11 K2 57.7(2) . . ?
P6 C11 K2 97.91(18) . . ?
C12 C11 H11 120.5 . . ?
P6 C11 H11 120.5 . . ?
K2 C11 H11 113.0 . . ?
C65A O61A C62A 108.7(7) . . ?
C65A O61A K3 115.5(7) . . ?
C62A O61A K3 135.1(8) . . ?
O61A C62A C63A 106.5(7) . . ?
O61A C62A H62A 110.4 . . ?
C63A C62A H62A 110.4 . . ?
O61A C62A H62B 110.4 . . ?
C63A C62A H62B 110.4 . . ?
H62A C62A H62B 108.6 . . ?
C64A C63A C62A 103.6(7) . . ?
C64A C63A H63A 111.0 . . ?
C62A C63A H63A 111.0 . . ?
C64A C63A H63B 111.0 . . ?
C62A C63A H63B 111.0 . . ?
H63A C63A H63B 109.0 . . ?
C65A C64A C63A 102.8(7) . . ?
C65A C64A H64A 111.2 . . ?
C63A C64A H64A 111.2 . . ?
C65A C64A H64B 111.2 . . ?
C63A C64A H64B 111.2 . . ?
H64A C64A H64B 109.1 . . ?
O61A C65A C64A 104.5(8) . . ?
O61A C65A H65A 110.9 . . ?
C64A C65A H65A 110.9 . . ?
O61A C65A H65B 110.9 . . ?
C64A C65A H65B 110.9 . . ?
H65A C65A H65B 108.9 . . ?
C62B O61B C65B 108.9(14) . . ?
C62B O61B K3 139(3) . . ?
C65B O61B K3 110(3) . . ?
O61B C62B C63B 107.1(16) . . ?
O61B C62B H62C 110.3 . . ?
C63B C62B H62C 110.3 . . ?
O61B C62B H62D 110.3 . . ?
C63B C62B H62D 110.3 . . ?
H62C C62B H62D 108.6 . . ?
C64B C63B C62B 104.0(16) . . ?
C64B C63B H63C 111.0 . . ?
C62B C63B H63C 111.0 . . ?
C64B C63B H63D 111.0 . . ?
C62B C63B H63D 111.0 . . ?
H63C C63B H63D 109.0 . . ?
C65B C64B C63B 105.3(15) . . ?
C65B C64B H64C 110.7 . . ?
C63B C64B H64C 110.7 . . ?
C65B C64B H64D 110.7 . . ?
C63B C64B H64D 110.7 . . ?
H64C C64B H64D 108.8 . . ?
O61B C65B C64B 108.6(14) . . ?
O61B C65B K3 47(2) . . ?
C64B C65B K3 154(2) . . ?
O61B C65B H65C 110.0 . . ?
C64B C65B H65C 110.0 . . ?
K3 C65B H65C 91.2 . . ?
O61B C65B H65D 110.0 . . ?
C64B C65B H65D 110.0 . . ?
K3 C65B H65D 76.1 . . ?
H65C C65B H65D 108.3 . . ?

#

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
C75A O71A C72A C73A -39(3) . . . . ?
O71A C72A C73A C74A 41(3) . . . . ?
C72A C73A C74A C75A -27(4) . . . . ?
C72A O71A C75A C74A 23(4) . . . . ?
C73A C74A C75A O71A 3(4) . . . . ?
C75B O71B C72B C73B 13.4(16) . . . . ?
O71B C72B C73B C74B -20.8(18) . . . . ?
C72B C73B C74B C75B 20.1(19) . . . . ?
C73B C74B C75B O71B -12.6(18) . . . . ?
C72B O71B C75B C74B -0.5(16) . . . . ?
C85A O81A C82A C83A -33.6(15) . . . . ?
O81A C82A C83A C84A 13.0(15) . . . . ?
C82A C83A C84A C85A 11.9(16) . . . . ?
C82A O81A C85A C84A 41.0(18) . . . . ?
C83A C84A C85A O81A -32.5(18) . . . . ?
C85B O81B C82B C83B -23(4) . . . . ?
O81B C82B C83B C84B 3(4) . . . . ?
C82B C83B C84B C85B 17(4) . . . . ?
C82B O81B C85B C84B 34(3) . . . . ?
C83B C84B C85B O81B -31(3) . . . . ?
C95A O91A C92A C93A -29(2) . . . . ?
O91A C92A C93A C94A 33(2) . . . . ?
C92A C93A C94A C95A -24(3) . . . . ?
C92A O91A C95A C94A 13(3) . . . . ?
C93A C94A C95A O91A 8(3) . . . . ?
C95B O91B C92B C93B -26(3) . . . . ?
O91B C92B C93B C94B 36(2) . . . . ?
C92B C93B C94B C95B -33(3) . . . . ?
C92B O91B C95B C94B 5(3) . . . . ?
C93B C94B C95B O91B 19(3) . . . . ?
C13 P1 C1 C2 -169.0(4) . . . . ?
C19 P1 C1 C2 -58.6(4) . . . . ?
Se1 P1 C1 C2 68.0(4) . . . . ?
K3 O1 C2 C1 -35.8(8) . . . . ?
K2 O1 C2 C1 163.2(3) . . . . ?
K4 O1 C2 C1 -96.2(4) . . . . ?
K3 O1 C2 N1 144.3(4) . . . . ?
K2 O1 C2 N1 -16.7(5) . . . . ?
K4 O1 C2 N1 83.9(3) . . . . ?
K3 O1 C2 K4 60.4(5) . . . . ?
K2 O1 C2 K4 -100.6(2) . . . . ?
K3 O1 C2 K2 161.0(7) . . . . ?
K4 O1 C2 K2 100.6(2) . . . . ?
P1 C1 C2 O1 2.6(6) . . . . ?
P1 C1 C2 N1 -177.5(3) . . . . ?
P1 C1 C2 K4 -76.3(4) . . . . ?
P1 C1 C2 K2 44.2(12) . . . . ?
C4 N1 C2 O1 -134.9(4) . . . . ?
C6 N1 C2 O1 64.5(5) . . . . ?
K5 N1 C2 O1 -48.2(6) . . . . ?
K4 N1 C2 O1 -71.7(3) . . . . ?
K2 N1 C2 O1 11.7(3) . . . . ?
C4 N1 C2 C1 45.2(6) . . . . ?
C6 N1 C2 C1 -115.4(4) . . . . ?
K5 N1 C2 C1 131.9(4) . . . . ?
K4 N1 C2 C1 108.4(4) . . . . ?
K2 N1 C2 C1 -168.3(4) . . . . ?
C4 N1 C2 K4 -63.2(4) . . . . ?
C6 N1 C2 K4 136.2(3) . . . . ?
K5 N1 C2 K4 23.5(4) . . . . ?
K2 N1 C2 K4 83.33(10) . . . . ?
C4 N1 C2 K2 -146.5(4) . . . . ?
C6 N1 C2 K2 52.9(3) . . . . ?
K5 N1 C2 K2 -59.8(4) . . . . ?
K4 N1 C2 K2 -83.33(10) . . . . ?
C25 P2 C3 C4 -57.7(4) . . . . ?
C31 P2 C3 C4 -169.8(4) . . . . ?
Se2 P2 C3 C4 68.4(4) . . . . ?
C25 P2 C3 K5 -121.9(2) . . . . ?
C31 P2 C3 K5 126.0(2) . . . . ?
Se2 P2 C3 K5 4.20(19) . . . . ?
C43 P3 C5 C6 -172.1(4) . . . . ?
C37 P3 C5 C6 -58.6(4) . . . . ?
Se3 P3 C5 C6 65.7(4) . . . . ?
K6 O2 C4 C3 -56.4(7) . . . . ?
K4 O2 C4 C3 -177.9(3) . . . . ?
K5 O2 C4 C3 -91.4(4) . . . . ?
K6 O2 C4 N1 122.2(4) . . . . ?
K4 O2 C4 N1 0.7(5) . . . . ?
K5 O2 C4 N1 87.2(3) . . . . ?
K6 O2 C4 K5 35.0(4) . . . . ?
K4 O2 C4 K5 -86.5(2) . . . . ?
K6 O2 C4 K4 121.5(5) . . . . ?
K5 O2 C4 K4 86.5(2) . . . . ?
P2 C3 C4 O2 0.4(6) . . . . ?
K5 C3 C4 O2 86.9(4) . . . . ?
P2 C3 C4 N1 -178.1(3) . . . . ?
K5 C3 C4 N1 -91.7(4) . . . . ?
P2 C3 C4 K5 -86.4(3) . . . . ?
P2 C3 C4 K4 -6.9(18) . . . . ?
K5 C3 C4 K4 79.5(16) . . . . ?
C6 N1 C4 O2 -147.6(4) . . . . ?
C2 N1 C4 O2 52.3(5) . . . . ?
K5 N1 C4 O2 -84.4(3) . . . . ?
K4 N1 C4 O2 -0.5(3) . . . . ?
K2 N1 C4 O2 -63.3(6) . . . . ?
C6 N1 C4 C3 31.1(6) . . . . ?
C2 N1 C4 C3 -129.0(4) . . . . ?
K5 N1 C4 C3 94.3(4) . . . . ?
K4 N1 C4 C3 178.2(4) . . . . ?
K2 N1 C4 C3 115.4(4) . . . . ?
C6 N1 C4 K5 -63.2(4) . . . . ?
C2 N1 C4 K5 136.7(3) . . . . ?
K4 N1 C4 K5 83.93(10) . . . . ?
K2 N1 C4 K5 21.1(4) . . . . ?
C6 N1 C4 K4 -147.1(4) . . . . ?
C2 N1 C4 K4 52.7(3) . . . . ?
K5 N1 C4 K4 -83.93(10) . . . . ?
K2 N1 C4 K4 -62.8(4) . . . . ?
K1 O3 C6 C5 -40.6(8) . . . . ?
K5 O3 C6 C5 173.5(3) . . . . ?
K2 O3 C6 C5 -92.0(4) . . . . ?
K1 O3 C6 N1 137.0(4) . . . . ?
K5 O3 C6 N1 -8.8(5) . . . . ?
K2 O3 C6 N1 85.7(3) . . . . ?
K1 O3 C6 K2 51.4(5) . . . . ?
K5 O3 C6 K2 -94.5(2) . . . . ?
K1 O3 C6 K5 145.8(6) . . . . ?
K2 O3 C6 K5 94.5(2) . . . . ?
P3 C5 C6 O3 5.9(6) . . . . ?
P3 C5 C6 N1 -171.7(3) . . . . ?
P3 C5 C6 K2 -74.6(3) . . . . ?
P3 C5 C6 K5 27.5(17) . . . . ?
C4 N1 C6 O3 61.3(5) . . . . ?
C2 N1 C6 O3 -138.1(4) . . . . ?
K5 N1 C6 O3 6.2(3) . . . . ?
K4 N1 C6 O3 -58.9(6) . . . . ?
K2 N1 C6 O3 -76.5(3) . . . . ?
C4 N1 C6 C5 -120.8(4) . . . . ?
C2 N1 C6 C5 39.7(5) . . . . ?
K5 N1 C6 C5 -175.9(4) . . . . ?
K4 N1 C6 C5 118.9(4) . . . . ?
K2 N1 C6 C5 101.4(4) . . . . ?
C4 N1 C6 K2 137.8(3) . . . . ?
C2 N1 C6 K2 -61.6(3) . . . . ?
K5 N1 C6 K2 82.73(10) . . . . ?
K4 N1 C6 K2 17.6(4) . . . . ?
C4 N1 C6 K5 55.1(3) . . . . ?
C2 N1 C6 K5 -144.4(3) . . . . ?
K4 N1 C6 K5 -65.2(3) . . . . ?
K2 N1 C6 K5 -82.73(10) . . . . ?
C55 P4 C7 C8 54.3(5) . . . . ?
C49 P4 C7 C8 166.5(4) . . . . ?
Se4 P4 C7 C8 -69.9(5) . . . . ?
C55 P4 C7 K4 119.05(18) . . . . ?
C49 P4 C7 K4 -128.7(2) . . . . ?
Se4 P4 C7 K4 -5.13(19) . . . . ?
K3 O4 C8 C7 50.6(7) . . . . ?
K2 O4 C8 C7 172.6(4) . . . . ?
K4 O4 C8 C7 86.7(5) . . . . ?
K3 O4 C8 N2 -125.9(4) . . . . ?
K2 O4 C8 N2 -3.9(5) . . . . ?
K4 O4 C8 N2 -89.8(4) . . . . ?
K3 O4 C8 K4 -36.1(4) . . . . ?
K2 O4 C8 K4 85.86(18) . . . . ?
K3 O4 C8 K2 -122.0(5) . . . . ?
K4 O4 C8 K2 -85.86(18) . . . . ?
P4 C7 C8 O4 -3.1(7) . . . . ?
K4 C7 C8 O4 -83.8(4) . . . . ?
P4 C7 C8 N2 173.5(3) . . . . ?
K4 C7 C8 N2 92.7(4) . . . . ?
P4 C7 C8 K4 80.7(4) . . . . ?
P4 C7 C8 K2 29(2) . . . . ?
K4 C7 C8 K2 -51.6(18) . . . . ?
C10 N2 C8 O4 145.8(4) . . . . ?
C12 N2 C8 O4 -52.5(6) . . . . ?
K2 N2 C8 O4 3.0(4) . . . . ?
C10 N2 C8 C7 -31.1(6) . . . . ?
C12 N2 C8 C7 130.7(4) . . . . ?
K2 N2 C8 C7 -173.9(4) . . . . ?
C10 N2 C8 K4 60.5(4) . . . . ?
C12 N2 C8 K4 -137.7(3) . . . . ?
K2 N2 C8 K4 -82.27(11) . . . . ?
C10 N2 C8 K2 142.8(4) . . . . ?
C12 N2 C8 K2 -55.4(3) . . . . ?
C67 P5 C9 C10 168.2(4) . . . . ?
C61 P5 C9 C10 57.1(4) . . . . ?
Se5 P5 C9 C10 -67.7(4) . . . . ?
K6 O5 C10 C9 26.8(9) . . . . ?
K4 O5 C10 C9 -163.8(3) . . . . ?
K5 O5 C10 C9 92.7(4) . . . . ?
K6 O5 C10 N2 -153.0(4) . . . . ?
K4 O5 C10 N2 16.4(5) . . . . ?
K5 O5 C10 N2 -87.1(3) . . . . ?
K6 O5 C10 K5 -65.9(5) . . . . ?
K4 O5 C10 K5 103.4(2) . . . . ?
K6 O5 C10 K4 -169.3(7) . . . . ?
K5 O5 C10 K4 -103.4(2) . . . . ?
P5 C9 C10 O5 -1.3(6) . . . . ?
P5 C9 C10 N2 178.5(3) . . . . ?
P5 C9 C10 K5 74.7(3) . . . . ?
P5 C9 C10 K4 -39.8(12) . . . . ?
C8 N2 C10 O5 -63.4(5) . . . . ?
C12 N2 C10 O5 134.2(4) . . . . ?
K2 N2 C10 O5 52.1(6) . . . . ?
C8 N2 C10 C9 116.8(5) . . . . ?
C12 N2 C10 C9 -45.6(5) . . . . ?
K2 N2 C10 C9 -127.7(4) . . . . ?
C8 N2 C10 K5 -135.4(3) . . . . ?
C12 N2 C10 K5 62.2(4) . . . . ?
K2 N2 C10 K5 -19.9(4) . . . . ?
C8 N2 C10 K4 -52.2(3) . . . . ?
C12 N2 C10 K4 145.4(3) . . . . ?
K2 N2 C10 K4 63.3(3) . . . . ?
K1 O6 C12 C11 48.3(7) . . . . ?
K5 O6 C12 C11 -175.4(3) . . . . ?
K2 O6 C12 C11 94.3(4) . . . . ?
K1 O6 C12 N2 -130.2(4) . . . . ?
K5 O6 C12 N2 6.0(5) . . . . ?
K2 O6 C12 N2 -84.3(3) . . . . ?
K1 O6 C12 K2 -45.9(4) . . . . ?
K5 O6 C12 K2 90.3(2) . . . . ?
C10 N2 C12 O6 -54.8(5) . . . . ?
C8 N2 C12 O6 143.2(4) . . . . ?
K2 N2 C12 O6 78.3(3) . . . . ?
C10 N2 C12 C11 126.5(4) . . . . ?
C8 N2 C12 C11 -35.4(6) . . . . ?
K2 N2 C12 C11 -100.3(4) . . . . ?
C10 N2 C12 K2 -133.1(3) . . . . ?
C8 N2 C12 K2 64.9(4) . . . . ?
C1 P1 C13 C18 131.9(6) . . . . ?
C19 P1 C13 C18 17.7(7) . . . . ?
Se1 P1 C13 C18 -102.0(6) . . . . ?
C1 P1 C13 C14 -50.0(5) . . . . ?
C19 P1 C13 C14 -164.1(4) . . . . ?
Se1 P1 C13 C14 76.2(5) . . . . ?
C18 C13 C14 C15 -3.4(10) . . . . ?
P1 C13 C14 C15 178.3(5) . . . . ?
C13 C14 C15 C16 -0.7(10) . . . . ?
C14 C15 C16 C17 7.1(11) . . . . ?
C15 C16 C17 C18 -9.3(13) . . . . ?
C14 C13 C18 C17 1.2(13) . . . . ?
P1 C13 C18 C17 179.4(7) . . . . ?
C16 C17 C18 C13 5.2(15) . . . . ?
C1 P1 C19 C24 149.7(4) . . . . ?
C13 P1 C19 C24 -100.2(4) . . . . ?
Se1 P1 C19 C24 19.9(4) . . . . ?
C1 P1 C19 C20 -32.8(4) . . . . ?
C13 P1 C19 C20 77.3(4) . . . . ?
Se1 P1 C19 C20 -162.5(3) . . . . ?
C24 C19 C20 C21 0.9(7) . . . . ?
P1 C19 C20 C21 -176.7(4) . . . . ?
C19 C20 C21 C22 0.2(8) . . . . ?
C20 C21 C22 C23 -1.3(8) . . . . ?
C21 C22 C23 C24 1.3(9) . . . . ?
C20 C19 C24 C23 -1.0(8) . . . . ?
P1 C19 C24 C23 176.6(4) . . . . ?
C22 C23 C24 C19 -0.1(9) . . . . ?
C3 P2 C25 C26 139.5(5) . . . . ?
C31 P2 C25 C26 -108.3(5) . . . . ?
Se2 P2 C25 C26 10.5(5) . . . . ?
C3 P2 C25 C30 -40.7(5) . . . . ?
C31 P2 C25 C30 71.4(5) . . . . ?
Se2 P2 C25 C30 -169.7(4) . . . . ?
C30 C25 C26 C27 1.4(9) . . . . ?
P2 C25 C26 C27 -178.9(6) . . . . ?
C25 C26 C27 C28 -2.3(12) . . . . ?
C26 C27 C28 C29 1.3(13) . . . . ?
C27 C28 C29 C30 0.7(12) . . . . ?
C28 C29 C30 C25 -1.6(10) . . . . ?
C26 C25 C30 C29 0.5(9) . . . . ?
P2 C25 C30 C29 -179.2(5) . . . . ?
C3 P2 C31 C36 -64.9(4) . . . . ?
C25 P2 C31 C36 -179.0(4) . . . . ?
Se2 P2 C31 C36 61.1(4) . . . . ?
C3 P2 C31 C32 119.3(4) . . . . ?
C25 P2 C31 C32 5.3(5) . . . . ?
Se2 P2 C31 C32 -114.7(4) . . . . ?
C36 C31 C32 C33 0.8(8) . . . . ?
P2 C31 C32 C33 176.6(4) . . . . ?
C31 C32 C33 C34 0.0(8) . . . . ?
C32 C33 C34 C35 -0.9(9) . . . . ?
C33 C34 C35 C36 0.9(9) . . . . ?
C32 C31 C36 C35 -0.7(8) . . . . ?
P2 C31 C36 C35 -176.7(4) . . . . ?
C34 C35 C36 C31 -0.1(9) . . . . ?
C5 P3 C37 C38 -22.0(5) . . . . ?
C43 P3 C37 C38 89.7(4) . . . . ?
Se3 P3 C37 C38 -150.9(4) . . . . ?
C5 P3 C37 C42 153.8(4) . . . . ?
C43 P3 C37 C42 -94.5(4) . . . . ?
Se3 P3 C37 C42 24.9(4) . . . . ?
C42 C37 C38 C39 -0.6(8) . . . . ?
P3 C37 C38 C39 175.3(4) . . . . ?
C37 C38 C39 C40 -0.2(9) . . . . ?
C38 C39 C40 C41 0.8(10) . . . . ?
C39 C40 C41 C42 -0.5(9) . . . . ?
C40 C41 C42 C37 -0.3(9) . . . . ?
C38 C37 C42 C41 0.9(8) . . . . ?
P3 C37 C42 C41 -175.0(4) . . . . ?
C5 P3 C43 C48 -112.7(4) . . . . ?
C37 P3 C43 C48 132.6(4) . . . . ?
Se3 P3 C43 C48 13.9(5) . . . . ?
C5 P3 C43 C44 63.7(5) . . . . ?
C37 P3 C43 C44 -50.9(5) . . . . ?
Se3 P3 C43 C44 -169.6(4) . . . . ?
C48 C43 C44 C45 -1.9(9) . . . . ?
P3 C43 C44 C45 -178.5(5) . . . . ?
C43 C44 C45 C46 0.2(10) . . . . ?
C44 C45 C46 C47 1.4(10) . . . . ?
C45 C46 C47 C48 -1.4(9) . . . . ?
C44 C43 C48 C47 2.0(8) . . . . ?
P3 C43 C48 C47 178.5(5) . . . . ?
C46 C47 C48 C43 -0.4(9) . . . . ?
C7 P4 C49 C50 -42.6(6) . . . . ?
C55 P4 C49 C50 71.2(5) . . . . ?
Se4 P4 C49 C50 -170.3(5) . . . . ?
C7 P4 C49 C54 134.6(5) . . . . ?
C55 P4 C49 C54 -111.6(5) . . . . ?
Se4 P4 C49 C54 6.9(5) . . . . ?
C54 C49 C50 C51 1.9(10) . . . . ?
P4 C49 C50 C51 179.1(5) . . . . ?
C49 C50 C51 C52 0.0(11) . . . . ?
C50 C51 C52 C53 -1.3(13) . . . . ?
C51 C52 C53 C54 0.7(13) . . . . ?
C50 C49 C54 C53 -2.4(10) . . . . ?
P4 C49 C54 C53 -179.6(5) . . . . ?
C52 C53 C54 C49 1.2(11) . . . . ?
C7 P4 C55 C60 -154.1(4) . . . . ?
C49 P4 C55 C60 95.6(4) . . . . ?
Se4 P4 C55 C60 -24.7(4) . . . . ?
C7 P4 C55 C56 24.2(5) . . . . ?
C49 P4 C55 C56 -86.1(4) . . . . ?
Se4 P4 C55 C56 153.6(3) . . . . ?
C60 C55 C56 C57 1.7(7) . . . . ?
P4 C55 C56 C57 -176.6(4) . . . . ?
C55 C56 C57 C58 -1.2(8) . . . . ?
C56 C57 C58 C59 -0.1(9) . . . . ?
C57 C58 C59 C60 0.9(9) . . . . ?
C58 C59 C60 C55 -0.3(8) . . . . ?
C56 C55 C60 C59 -0.9(7) . . . . ?
P4 C55 C60 C59 177.4(4) . . . . ?
C9 P5 C61 C66 -148.3(4) . . . . ?
C67 P5 C61 C66 101.3(4) . . . . ?
Se5 P5 C61 C66 -19.5(4) . . . . ?
C9 P5 C61 C62 30.4(4) . . . . ?
C67 P5 C61 C62 -80.1(4) . . . . ?
Se5 P5 C61 C62 159.1(3) . . . . ?
C66 C61 C62 C63 1.5(7) . . . . ?
P5 C61 C62 C63 -177.2(4) . . . . ?
C61 C62 C63 C64 -1.1(7) . . . . ?
C62 C63 C64 C65 0.3(8) . . . . ?
C63 C64 C65 C66 0.3(9) . . . . ?
C64 C65 C66 C61 0.1(9) . . . . ?
C64 C65 C66 K6 93.6(6) . . . . ?
C62 C61 C66 C65 -0.9(7) . . . . ?
P5 C61 C66 C65 177.7(4) . . . . ?
C62 C61 C66 K6 -104.1(4) . . . . ?
P5 C61 C66 K6 74.5(3) . . . . ?
C9 P5 C67 C72 -136.6(4) . . . . ?
C61 P5 C67 C72 -23.4(5) . . . . ?
Se5 P5 C67 C72 96.2(4) . . . . ?
C9 P5 C67 C68 43.3(4) . . . . ?
C61 P5 C67 C68 156.5(4) . . . . ?
Se5 P5 C67 C68 -83.9(4) . . . . ?
C72 C67 C68 C69 1.3(7) . . . . ?
P5 C67 C68 C69 -178.6(4) . . . . ?
C67 C68 C69 C70 -1.2(8) . . . . ?
C68 C69 C70 C71 0.0(9) . . . . ?
C69 C70 C71 C72 1.2(9) . . . . ?
C68 C67 C72 C71 -0.1(8) . . . . ?
P5 C67 C72 C71 179.8(4) . . . . ?
C70 C71 C72 C67 -1.1(9) . . . . ?
C11 P6 C73 C78 -144.5(4) . . . . ?
C79 P6 C73 C78 102.5(4) . . . . ?
Se6 P6 C73 C78 -14.1(4) . . . . ?
C11 P6 C73 C74 36.7(5) . . . . ?
C79 P6 C73 C74 -76.3(4) . . . . ?
Se6 P6 C73 C74 167.1(4) . . . . ?
C78 C73 C74 C75 -1.8(8) . . . . ?
P6 C73 C74 C75 177.0(4) . . . . ?
C73 C74 C75 C76 1.8(9) . . . . ?
C74 C75 C76 C77 -0.5(9) . . . . ?
C75 C76 C77 C78 -0.6(9) . . . . ?
C74 C73 C78 C77 0.7(7) . . . . ?
P6 C73 C78 C77 -178.1(4) . . . . ?
C76 C77 C78 C73 0.6(8) . . . . ?
C11 P6 C79 C80 67.9(4) . . . . ?
C73 P6 C79 C80 -175.8(4) . . . . ?
Se6 P6 C79 C80 -57.3(4) . . . . ?
C11 P6 C79 C84 -115.1(4) . . . . ?
C73 P6 C79 C84 1.3(5) . . . . ?
Se6 P6 C79 C84 119.8(4) . . . . ?
C84 C79 C80 C81 -0.7(8) . . . . ?
P6 C79 C80 C81 176.4(4) . . . . ?
C79 C80 C81 C82 -0.1(8) . . . . ?
C80 C81 C82 C83 0.4(9) . . . . ?
C81 C82 C83 C84 0.1(9) . . . . ?
C82 C83 C84 C79 -1.0(8) . . . . ?
C80 C79 C84 C83 1.3(7) . . . . ?
P6 C79 C84 C83 -175.8(4) . . . . ?
C105 O101 C102 C103 -36.1(7) . . . . ?
K3 O101 C102 C103 99.3(5) . . . . ?
K2 O101 C102 C103 -166.9(5) . . . . ?
C105 O101 C102 K2 130.8(5) . . . . ?
K3 O101 C102 K2 -93.9(2) . . . . ?
C105 O101 C102 K3 -135.3(5) . . . . ?
K2 O101 C102 K3 93.9(2) . . . . ?
O101 C102 C103 C104 37.1(8) . . . . ?
K2 C102 C103 C104 15.3(14) . . . . ?
K3 C102 C103 C104 86.6(6) . . . . ?
C102 C103 C104 C105 -24.5(8) . . . . ?
C102 O101 C105 C104 19.8(7) . . . . ?
K3 O101 C105 C104 -108.4(5) . . . . ?
K2 O101 C105 C104 142.2(4) . . . . ?
C103 C104 C105 O101 3.6(8) . . . . ?
C115 O111 C112 C113 -4.1(7) . . . . ?
K6 O111 C112 C113 130.5(5) . . . . ?
K4 O111 C112 C113 -122.7(5) . . . . ?
O111 C112 C113 C114 -17.3(8) . . . . ?
C112 C113 C114 C115 32.3(10) . . . . ?
C112 O111 C115 C114 24.6(8) . . . . ?
K6 O111 C115 C114 -117.2(6) . . . . ?
K4 O111 C115 C114 152.5(6) . . . . ?
C112 O111 C115 K4 -127.9(5) . . . . ?
K6 O111 C115 K4 90.3(2) . . . . ?
C112 O111 C115 K6 141.8(5) . . . . ?
K4 O111 C115 K6 -90.3(2) . . . . ?
C113 C114 C115 O111 -35.8(10) . . . . ?
C113 C114 C115 K4 5.0(16) . . . . ?
C113 C114 C115 K6 -83.6(8) . . . . ?
C125 O121 C122 C123 14.4(8) . . . . ?
K1 O121 C122 C123 -114.2(6) . . . . ?
K5 O121 C122 C123 140.6(6) . . . . ?
O121 C122 C123 C124 -29.9(9) . . . . ?
C122 C123 C124 C125 33.6(10) . . . . ?
C122 O121 C125 C124 6.1(8) . . . . ?
K1 O121 C125 C124 144.4(5) . . . . ?
K5 O121 C125 C124 -120.4(6) . . . . ?
C122 O121 C125 K1 -138.3(5) . . . . ?
K5 O121 C125 K1 95.2(2) . . . . ?
C123 C124 C125 O121 -25.1(9) . . . . ?
C123 C124 C125 K1 20.3(12) . . . . ?
C135 O131 C132 C133 -8.0(6) . . . . ?
K1 O131 C132 C133 171.6(4) . . . . ?
O131 C132 C133 C134 -17.5(7) . . . . ?
C132 C133 C134 C135 34.4(6) . . . . ?
C132 O131 C135 C134 30.9(6) . . . . ?
K1 O131 C135 C134 -148.8(4) . . . . ?
C133 C134 C135 O131 -40.2(6) . . . . ?
O6 C12 C11 P6 -3.5(6) . . . . ?
N2 C12 C11 P6 175.0(3) . . . . ?
K2 C12 C11 P6 80.6(3) . . . . ?
O6 C12 C11 K2 -84.1(4) . . . . ?
N2 C12 C11 K2 94.4(4) . . . . ?
C79 P6 C11 C12 173.7(4) . . . . ?
C73 P6 C11 C12 60.5(4) . . . . ?
Se6 P6 C11 C12 -66.8(4) . . . . ?
C79 P6 C11 K2 -129.01(19) . . . . ?
C73 P6 C11 K2 117.77(19) . . . . ?
Se6 P6 C11 K2 -9.46(18) . . . . ?
C65A O61A C62A C63A 10(2) . . . . ?
K3 O61A C62A C63A -160.1(14) . . . . ?
O61A C62A C63A C64A 13.8(19) . . . . ?
C62A C63A C64A C65A -30.9(15) . . . . ?
C62A O61A C65A C64A -29.8(17) . . . . ?
K3 O61A C65A C64A 142.3(11) . . . . ?
C63A C64A C65A O61A 37.5(12) . . . . ?
C65B O61B C62B C63B -14(8) . . . . ?
K3 O61B C62B C63B 145(5) . . . . ?
O61B C62B C63B C64B 23(6) . . . . ?
C62B C63B C64B C65B -24(5) . . . . ?
C62B O61B C65B C64B -2(8) . . . . ?
K3 O61B C65B C64B -167(5) . . . . ?
C62B O61B C65B K3 166(7) . . . . ?
C63B C64B C65B O61B 16(6) . . . . ?
C63B C64B C65B K3 -5(12) . . . . ?

#

_refine_diff_density_max         1.328
_refine_diff_density_min         -0.683
_refine_diff_density_rms         0.114
######### additional information out of the cif_od #######  
_audit_creation_date             2023-10-05
_cell_oxdiff_length_a            27.5775(2)
_cell_oxdiff_length_b            14.67494(13)
_cell_oxdiff_length_c            31.7173(3)
_cell_oxdiff_angle_alpha         89.9819(7)
_cell_oxdiff_angle_beta          113.0987(9)
_cell_oxdiff_angle_gamma         90.0164(7)
_cell_oxdiff_volume              11806.86(18)
_cell_oxdiff_measurement_reflns_used 71803
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -2 18 0.0641
8 8 4 0.0509
-2 2 -18 0.0150
-8 -8 0 0.0764
16 -4 -10 0.0404
-16 4 10 0.0415

#

loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.8081 -2.3165 17.9834 0.8755 0.4760 -0.0826
8.3945 7.5490 3.5940 0.2509 0.1375 0.9582
-1.5737 1.5563 -17.8979 -0.8785 -0.4777 -0.0089
-8.3711 -8.2232 0.1888 -0.0684 -0.0359 -0.9970
15.9072 -4.1269 -10.0467 -0.4777 0.8784 0.0143
-16.4147 3.5497 10.1223 0.4762 -0.8756 -0.0816

#

_oxdiff_exptl_absorpt_empirical_full_min 0.530
_oxdiff_exptl_absorpt_empirical_full_max 3.088
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_environment      N~2~
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_reflns_av_sigmaI/netI    0.0750
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0028656000
_diffrn_orient_matrix_UB_12      0.0065332000
_diffrn_orient_matrix_UB_13      0.0493993000
_diffrn_orient_matrix_UB_21      0.0534896000
_diffrn_orient_matrix_UB_22      -0.0496825000
_diffrn_orient_matrix_UB_23      0.0176663000
_diffrn_orient_matrix_UB_31      0.0286195000
_diffrn_orient_matrix_UB_32      0.0922474000
_diffrn_orient_matrix_UB_33      0.0060027000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -118.00 -54.00   0.50    1.60    --  -47.28-153.00  -0.00  128
  2  ω    -72.00 -46.00   0.50    1.60    --  -47.28 121.00-118.00   52
  3  ω   -103.00 -76.00   0.50    1.60    --  -47.28 153.00  39.00   54
  4  ω     44.00  92.00   0.50    1.60    --   47.28-121.00 157.00   96
  5  ω     50.00  91.00   0.50    1.60    --   47.28-153.00  -0.00   82
  6  ω   -144.00-119.00   0.50    7.20    --  -91.75-121.00 157.00   50
  7  ω    -90.00 -65.00   0.50    7.20    --  -91.75 153.00  39.00   50
  8  ω   -137.00 -93.00   0.50    7.20    --  -91.75-153.00  -0.00   88
  9  ω    -75.00 -25.00   0.50    7.20    --  -91.75 121.00-118.00  100
 10  ω     69.00 108.00   0.50    7.20    --  105.91-121.00 157.00   78
 11  ω     82.00 135.00   0.50    7.20    --  105.91 153.00  39.00  106
 12  ω     98.00 164.00   0.50    7.20    --  105.91 121.00-118.00  132
 13  ω     57.00 130.00   0.50    7.20    --  105.91-153.00  -0.00  146
 14  ω    -18.00  18.00   0.50    1.60    --  -47.28  19.00-120.00   72
 15  ω    -11.00  14.00   0.50    1.60    --  -47.28  19.00 -90.00   50
 16  ω    -23.00  25.00   0.50    1.60    --  -47.28  19.00 -30.00   96
 17  ω     -7.00  18.00   0.50    1.60    --  -47.28  19.00 150.00   50
 18  ω   -117.00 -26.00   0.50    1.60    --  -47.28 -77.00   0.00  182
 19  ω     33.00 116.00   0.50    1.60    --   47.28  57.00  90.00  166
 20  ω   -162.00 -77.00   0.50    7.20    --  -91.75 -61.00-180.00  170
 21  ω   -164.00 -89.00   0.50    7.20    --  -91.75 -15.00  30.00  150
 22  ω   -163.00-105.00   0.50    7.20    --  -91.75 -45.00-150.00  116
 23  ω    -45.00 -20.00   0.50    7.20    --  -91.75  45.00 120.00   50
 24  ω   -131.00 -80.00   0.50    7.20    --  -91.75 -30.00-150.00  102
 25  ω    -45.00 -20.00   0.50    7.20    --  -91.75  45.00  30.00   50
 26  ω     33.00  73.00   0.50    7.20    --  105.91 -61.00 120.00   80
 27  ω     79.00 105.00   0.50    7.20    --  105.91 -94.00-150.00   52
 28  ω     53.00 112.00   0.50    7.20    --  105.91-125.00 120.00  118
 29  ω     44.00 111.00   0.50    7.20    --  105.91-125.00-150.00  134
 30  ω    137.00 177.00   0.50    7.20    --  105.91  45.00-120.00   80
 31  ω     46.00 105.00   0.50    7.20    --  105.91 -95.00-173.31  118
 32  ω     95.00 131.00   0.50    7.20    --  105.91  45.00-120.00   72
 33  ω     33.00  62.00   0.50    7.20    --  105.91 -61.00 -60.00   58
 34  ω     85.00 112.00   0.50    7.20    --  105.91-125.00  60.00   54
 35  ω     36.00 108.00   0.50    7.20    --  105.91 -77.00-180.00  144
 36  ω     33.00  77.00   0.50    7.20    --  105.91 -94.00   0.00   88
 37  ω     49.00  75.00   0.50    7.20    --  105.91-125.00  60.00   52
 38  ω    127.00 154.00   0.50    7.20    --  105.91 125.00-180.00   54
 39  ω     83.00 172.00   0.50    7.20    --  105.91  77.00  30.00  178
 40  ω     61.00 106.00   0.50    7.20    --  105.91 -94.00 -30.00   90
 41  ω     33.00  73.00   0.50    7.20    --  105.91 -94.00  30.00   80
 42  ω     79.00 105.00   0.50    7.20    --  105.91 -94.00  30.00   52
 43  ω     86.00 158.00   0.50    7.20    --  105.91  77.00 -60.00  144
;
_diffrn_oxdiff_digest_frames     
;
01b373aaa7071d7fce3e47f04d29a5601c040647f43
;
_diffrn_oxdiff_digest_hkl        
;
01336ed76ef34d568264c21555ab81966e84c6
;
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_theta     66.97
_reflns_odcompleteness_iscentric 1
_chemical_oxdiff_formula         'c116 H129 N2 O14 P6 K6 Se6'
_chemical_oxdiff_usercomment     'conc solution in thf-d8 at rt'






####################################################################### 
# 
# 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_PD-681_full_sq
_database_code_depnum_ccdc_archive 'CCDC 2505654'
loop_
_audit_author_name
_audit_author_address
'Kai-Stephan Feichtner'
;Ruhr Universitaet Bochum
Germany
;
_audit_update_record             
;
2025-11-25 deposited with the CCDC.	2026-01-23 downloaded from the CCDC.
;
#

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C108 H114 K6 N2 O12 P6 S6'
_chemical_formula_sum            'C108 H114 K6 N2 O12 P6 S6'
_chemical_formula_weight         2244.79
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'
P P 0.2955 0.4335 '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'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

#

_cell_length_a                   24.33755(12)
_cell_length_b                   22.84495(10)
_cell_length_c                   23.04768(11)
_cell_angle_alpha                90
_cell_angle_beta                 98.1107(4)
_cell_angle_gamma                90
_cell_volume                     12686.10(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    133955
_cell_measurement_theta_min      2.6240
_cell_measurement_theta_max      76.5000
_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_F_000             4688
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.193
_exptl_crystal_size_mid          0.153
_exptl_crystal_size_min          0.088
_exptl_absorpt_coefficient_mu    3.887
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.527
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            189911
_diffrn_reflns_av_unetI/netI     0.0179
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.665
_diffrn_reflns_theta_max         67.075
_diffrn_reflns_theta_full        67.075
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.977
_reflns_number_total             22119
_reflns_number_gt                21830
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.955
_reflns_Friedel_fraction_max     0.955
_reflns_Friedel_fraction_full    0.955
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 Structure factors included contributions from the .fab file.
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXS (G.M. Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0625P)²+22.0554P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.022(8)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         22119
_refine_ls_number_parameters     1354
_refine_ls_number_restraints     168
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0400
_refine_ls_wR_factor_ref         0.1073
_refine_ls_wR_factor_gt          0.1069
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
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
K1 K 0.27923(4) 0.83164(4) 0.31457(4) 0.0333(2) Uani 1 1 d . . . . .
S1 S 0.00421(5) 0.69281(5) 0.51529(5) 0.0351(2) Uani 1 1 d . . . . .
P1 P -0.02203(5) 0.71741(5) 0.43344(5) 0.0274(2) Uani 1 1 d . . . . .
O1 O 0.09102(13) 0.77601(14) 0.43470(14) 0.0308(7) Uani 1 1 d . . . . .
N1 N 0.11389(15) 0.73091(16) 0.35211(15) 0.0262(7) Uani 1 1 d . . . . .
C1 C 0.02538(19) 0.7123(2) 0.3833(2) 0.0297(9) Uani 1 1 d . . . . .
H1 H 0.016487 0.689135 0.349077 0.036 Uiso 1 1 calc R U . . .
K2 K 0.24705(4) 0.68075(4) 0.35425(4) 0.02769(19) Uani 1 1 d . . . . .
S2 S 0.17929(5) 0.93561(5) 0.31866(6) 0.0398(3) Uani 1 1 d . . . . .
P2 P 0.11635(5) 0.89034(5) 0.27650(5) 0.0294(2) Uani 1 1 d . . . . .
O2 O 0.18474(13) 0.77792(14) 0.31345(14) 0.0305(7) Uani 1 1 d . . . . .
N2 N 0.26503(15) 0.73051(16) 0.49387(16) 0.0269(7) Uani 1 1 d . . . . .
C2 C 0.07514(18) 0.74121(19) 0.39268(18) 0.0261(9) Uani 1 1 d . . . . .
K3 K 0.19548(4) 0.54421(4) 0.40761(5) 0.0374(2) Uani 1 1 d . . . . .
S3 S 0.21563(5) 0.57620(5) 0.26265(5) 0.0364(3) Uani 1 1 d . . . . .
P3 P 0.13812(5) 0.60238(5) 0.23790(5) 0.0299(2) Uani 1 1 d . . . . .
O3 O 0.13218(13) 0.63246(13) 0.36912(13) 0.0296(6) Uani 1 1 d . . . . .
C3 C 0.0975(2) 0.8252(2) 0.3077(2) 0.0316(10) Uani 1 1 d . . . . .
H3 H 0.057575 0.819034 0.311717 0.038 Uiso 1 1 calc R U . . .
K4 K 0.13520(4) 0.66630(4) 0.48850(4) 0.0300(2) Uani 1 1 d . . . . .
S4 S 0.13002(5) 0.68805(7) 0.63203(5) 0.0454(3) Uani 1 1 d . . . . .
P4 P 0.20896(5) 0.71270(6) 0.64916(5) 0.0348(3) Uani 1 1 d . . . . .
O4 O 0.19891(13) 0.78147(14) 0.53549(13) 0.0315(7) Uani 1 1 d . . . . .
C4 C 0.13413(18) 0.77960(19) 0.32227(18) 0.0265(9) Uani 1 1 d . . . . .
K5 K 0.18915(4) 0.83838(4) 0.43002(4) 0.0295(2) Uani 1 1 d . . . . .
S5 S 0.32190(5) 0.55061(5) 0.38657(5) 0.0344(2) Uani 1 1 d . . . . .
P5 P 0.35055(5) 0.58485(5) 0.46444(5) 0.0279(2) Uani 1 1 d . . . . .
O5 O 0.23863(13) 0.63443(14) 0.47524(14) 0.0312(7) Uani 1 1 d . . . . .
C5 C 0.11668(19) 0.6658(2) 0.2709(2) 0.0300(9) Uani 1 1 d . . . . .
H5 H 0.101449 0.696976 0.246446 0.036 Uiso 1 1 calc R U . . .
K6 K 0.09337(4) 0.80463(5) 0.54615(4) 0.0362(2) Uani 1 1 d . . . . .
S6 S 0.30989(5) 0.92765(5) 0.41488(6) 0.0386(3) Uani 1 1 d . . . . .
P6 P 0.35144(5) 0.87850(5) 0.47715(5) 0.0311(2) Uani 1 1 d . . . . .
O6 O 0.29895(13) 0.77348(13) 0.41572(13) 0.0285(6) Uani 1 1 d . . . . .
C6 C 0.12091(18) 0.6726(2) 0.33079(19) 0.0276(9) Uani 1 1 d . . . . .
C7 C 0.2487(2) 0.7082(2) 0.5924(2) 0.0327(10) Uani 1 1 d . . . . .
H7 H 0.279744 0.682616 0.595624 0.039 Uiso 1 1 calc R U . . .
C8 C 0.23539(18) 0.7418(2) 0.54262(19) 0.0283(9) Uani 1 1 d . . . . .
C9 C 0.31615(19) 0.8227(2) 0.5067(2) 0.0321(10) Uani 1 1 d . . . . .
H9 H 0.320186 0.817842 0.550167 0.038 Uiso 1 1 calc R U . . .
O10S O 0.32579(15) 0.72491(16) 0.29137(16) 0.0410(8) Uani 1 1 d . . . . .
C10 C 0.29502(17) 0.77650(18) 0.47025(18) 0.0257(9) Uani 1 1 d . . . . .
C11 C 0.33342(19) 0.65693(19) 0.4786(2) 0.0300(9) Uani 1 1 d . . . . .
H11 H 0.361220 0.686403 0.483741 0.036 Uiso 1 1 calc R U . . .
C11S C 0.3810(3) 0.7248(3) 0.3222(3) 0.0612(17) Uani 1 1 d . . . . .
H11A H 0.380682 0.726894 0.365094 0.073 Uiso 1 1 calc R U . . .
H11B H 0.402638 0.758175 0.310057 0.073 Uiso 1 1 calc R U . . .
C12 C 0.27839(18) 0.67065(19) 0.48233(18) 0.0267(9) Uani 1 1 d . . . . .
C12S C 0.4055(3) 0.6662(4) 0.3051(4) 0.076(2) Uani 1 1 d . . . . .
H12A H 0.443463 0.671864 0.295343 0.091 Uiso 1 1 calc R U . . .
H12B H 0.406976 0.637664 0.337595 0.091 Uiso 1 1 calc R U . . .
C13 C -0.0806(2) 0.6732(2) 0.4001(2) 0.0348(10) Uani 1 1 d . . . . .
C13S C 0.3673(3) 0.6454(3) 0.2529(4) 0.070(2) Uani 1 1 d . . . . .
H13A H 0.346692 0.610163 0.262352 0.084 Uiso 1 1 calc R U . . .
H13B H 0.388085 0.636218 0.220015 0.084 Uiso 1 1 calc R U . . .
C14 C -0.0852(3) 0.6153(3) 0.4165(3) 0.065(2) Uani 1 1 d . . . . .
H14 H -0.058873 0.598977 0.446462 0.078 Uiso 1 1 calc R U . . .
C14S C 0.3286(3) 0.6964(3) 0.2379(3) 0.0551(15) Uani 1 1 d . . . . .
H14A H 0.343315 0.723076 0.209914 0.066 Uiso 1 1 calc R U . . .
H14B H 0.291442 0.682576 0.220255 0.066 Uiso 1 1 calc R U . . .
C15 C -0.1284(3) 0.5810(3) 0.3889(4) 0.084(3) Uani 1 1 d . . . . .
H15 H -0.130468 0.540765 0.398847 0.101 Uiso 1 1 calc R U . . .
C16 C -0.1679(3) 0.6049(3) 0.3478(3) 0.072(2) Uani 1 1 d . . . . .
H16 H -0.197740 0.581342 0.329906 0.086 Uiso 1 1 calc R U . . .
C17 C -0.1647(3) 0.6618(4) 0.3321(3) 0.077(2) Uani 1 1 d . . . . .
H17 H -0.192360 0.677868 0.303309 0.092 Uiso 1 1 calc R U . . .
C18 C -0.1214(3) 0.6968(3) 0.3581(3) 0.0572(17) Uani 1 1 d . . . . .
H18 H -0.119528 0.736744 0.347129 0.069 Uiso 1 1 calc R U . . .
C19 C -0.05065(18) 0.7915(2) 0.43220(19) 0.0299(9) Uani 1 1 d . . . . .
O20S O 0.33060(18) 0.8704(2) 0.2253(2) 0.0615(11) Uani 1 1 d D . . . .
C21S C 0.3696(3) 0.9131(4) 0.2488(4) 0.084(3) Uani 1 1 d D . . . .
H21A H 0.400509 0.915415 0.225278 0.100 Uiso 1 1 calc R U . . .
H21B H 0.384924 0.903081 0.289697 0.100 Uiso 1 1 calc R U . . .
C22S C 0.3391(4) 0.9698(4) 0.2468(4) 0.096(3) Uani 1 1 d D . . . .
H22A H 0.364275 1.003303 0.243456 0.115 Uiso 1 1 calc R U . . .
H22B H 0.320508 0.975127 0.281995 0.115 Uiso 1 1 calc R U . . .
C23S C 0.2970(4) 0.9632(4) 0.1918(6) 0.109(4) Uani 1 1 d D . . . .
H23A H 0.260161 0.977968 0.198404 0.131 Uiso 1 1 calc R U . . .
H23B H 0.309143 0.984737 0.158581 0.131 Uiso 1 1 calc R U . . .
C24S C 0.2952(4) 0.8996(4) 0.1805(4) 0.089(3) Uani 1 1 d D . . . .
H24A H 0.256690 0.885097 0.179344 0.106 Uiso 1 1 calc R U . . .
H24B H 0.307241 0.891415 0.142007 0.106 Uiso 1 1 calc R U . . .
C20 C -0.0946(2) 0.8022(2) 0.4627(2) 0.0432(12) Uani 1 1 d . . . . .
H20 H -0.108409 0.771873 0.484811 0.052 Uiso 1 1 calc R U . . .
C21 C -0.1190(2) 0.8584(3) 0.4608(3) 0.0486(13) Uani 1 1 d . . . . .
H21 H -0.149824 0.865682 0.480829 0.058 Uiso 1 1 calc R U . . .
C22 C -0.0975(2) 0.9029(2) 0.4296(2) 0.0429(12) Uani 1 1 d . . . . .
H22 H -0.112996 0.941109 0.428898 0.052 Uiso 1 1 calc R U . . .
C23 C -0.0536(2) 0.8911(2) 0.3996(2) 0.0436(12) Uani 1 1 d . . . . .
H23 H -0.039169 0.921300 0.377773 0.052 Uiso 1 1 calc R U . . .
C24 C -0.0304(2) 0.8357(2) 0.4008(2) 0.0387(11) Uani 1 1 d . . . . .
H24 H -0.000207 0.828280 0.379833 0.046 Uiso 1 1 calc R U . . .
C25 C 0.0514(2) 0.9319(2) 0.2676(2) 0.0409(12) Uani 1 1 d . . . . .
C26 C 0.0493(2) 0.9882(2) 0.2888(2) 0.0436(12) Uani 1 1 d . . . . .
H26 H 0.082398 1.006527 0.306925 0.052 Uiso 1 1 calc R U . . .
C27 C -0.0007(3) 1.0182(3) 0.2840(3) 0.0576(17) Uani 1 1 d . . . . .
H27 H -0.001772 1.056812 0.299040 0.069 Uiso 1 1 calc R U . . .
C28 C -0.0491(3) 0.9920(3) 0.2575(3) 0.0613(18) Uani 1 1 d . . . . .
H28 H -0.083249 1.012696 0.253867 0.074 Uiso 1 1 calc R U . . .
C29 C -0.0472(3) 0.9359(3) 0.2363(3) 0.0643(19) Uani 1 1 d . . . . .
H29 H -0.080494 0.917784 0.218395 0.077 Uiso 1 1 calc R U . . .
O30S O 0.14373(16) 0.90575(15) 0.50905(16) 0.0432(8) Uani 1 1 d D . . . .
C31S C 0.1280(3) 0.9598(3) 0.4806(3) 0.0617(17) Uani 1 1 d D . . . .
H31A H 0.100821 0.980935 0.501040 0.074 Uiso 1 1 calc R U . . .
H31B H 0.111647 0.953298 0.439289 0.074 Uiso 1 1 calc R U . . .
C32S C 0.1831(4) 0.9938(3) 0.4845(3) 0.077(2) Uani 1 1 d D . . . .
H32A H 0.199822 0.989155 0.448075 0.092 Uiso 1 1 calc R U . . .
H32B H 0.177183 1.035944 0.491313 0.092 Uiso 1 1 calc R U . . .
C33S C 0.2200(3) 0.9667(4) 0.5364(4) 0.078(2) Uani 1 1 d D . . . .
H33A H 0.253724 0.949200 0.523924 0.094 Uiso 1 1 calc R U . . .
H33B H 0.231358 0.996269 0.567127 0.094 Uiso 1 1 calc R U . . .
C34S C 0.1848(3) 0.9211(3) 0.5579(3) 0.0606(17) Uani 1 1 d D . . . .
H34A H 0.207342 0.886454 0.571764 0.073 Uiso 1 1 calc R U . . .
H34B H 0.166758 0.936338 0.590732 0.073 Uiso 1 1 calc R U . . .
C30 C 0.0024(2) 0.9054(3) 0.2406(3) 0.0501(14) Uani 1 1 d . . . . .
H30 H 0.003198 0.866841 0.225446 0.060 Uiso 1 1 calc R U . . .
C31 C 0.12992(18) 0.8767(2) 0.20178(19) 0.0290(9) Uani 1 1 d . . . . .
C32 C 0.1413(3) 0.9223(3) 0.1666(2) 0.0481(13) Uani 1 1 d . . . . .
H32 H 0.141548 0.961085 0.181537 0.058 Uiso 1 1 calc R U . . .
C33 C 0.1523(3) 0.9136(3) 0.1105(3) 0.0546(15) Uani 1 1 d . . . . .
H33 H 0.157446 0.946094 0.086131 0.065 Uiso 1 1 calc R U . . .
C34 C 0.1558(2) 0.8578(3) 0.0901(2) 0.0509(15) Uani 1 1 d . . . . .
H34 H 0.165523 0.851410 0.052084 0.061 Uiso 1 1 calc R U . . .
C35 C 0.1453(3) 0.8104(3) 0.1245(3) 0.0585(17) Uani 1 1 d . . . . .
H35 H 0.147020 0.771678 0.109957 0.070 Uiso 1 1 calc R U . . .
C36 C 0.1320(3) 0.8202(2) 0.1808(2) 0.0507(14) Uani 1 1 d . . . . .
H36 H 0.124494 0.788080 0.204650 0.061 Uiso 1 1 calc R U . . .
C37 C 0.1263(2) 0.6204(2) 0.1599(2) 0.0348(10) Uani 1 1 d . . . . .
C38 C 0.0722(2) 0.6225(3) 0.1307(2) 0.0480(13) Uani 1 1 d . . . . .
H38 H 0.041799 0.612591 0.150536 0.058 Uiso 1 1 calc R U . . .
C39 C 0.0631(3) 0.6396(3) 0.0716(3) 0.0544(15) Uani 1 1 d . . . . .
H39 H 0.026211 0.641113 0.051557 0.065 Uiso 1 1 calc R U . . .
O40S O 0.11926(16) 0.54557(16) 0.48411(16) 0.0434(8) Uani 1 1 d . . . . .
C40 C 0.1061(3) 0.6539(3) 0.0426(2) 0.0564(16) Uani 1 1 d . . . . .
H40 H 0.099097 0.666541 0.002922 0.068 Uiso 1 1 calc R U . . .
C41 C 0.1606(3) 0.6500(3) 0.0712(3) 0.0516(14) Uani 1 1 d . . . . .
H41 H 0.190833 0.659122 0.050811 0.062 Uiso 1 1 calc R U . . .
C41S C 0.1213(3) 0.5244(3) 0.5437(3) 0.070(2) Uani 1 1 d . . . . .
H41A H 0.144598 0.550342 0.571449 0.084 Uiso 1 1 calc R U . . .
H41B H 0.136921 0.484297 0.547378 0.084 Uiso 1 1 calc R U . . .
C42 C 0.1702(2) 0.6328(2) 0.1298(2) 0.0408(11) Uani 1 1 d . . . . .
H42 H 0.207217 0.629454 0.149114 0.049 Uiso 1 1 calc R U . . .
C42S C 0.0629(4) 0.5246(4) 0.5558(4) 0.081(2) Uani 1 1 d . . . . .
H42A H 0.051460 0.564006 0.567327 0.097 Uiso 1 1 calc R U . . .
H42B H 0.057363 0.496199 0.586951 0.097 Uiso 1 1 calc R U . . .
C43 C 0.0911(2) 0.5417(2) 0.2453(2) 0.0362(11) Uani 1 1 d . . . . .
C43S C 0.0311(3) 0.5061(4) 0.4965(3) 0.073(2) Uani 1 1 d . . . . .
H43A H 0.031468 0.463078 0.491667 0.087 Uiso 1 1 calc R U . . .
H43B H -0.007779 0.519982 0.491865 0.087 Uiso 1 1 calc R U . . .
C44 C 0.0481(2) 0.5468(3) 0.2784(2) 0.0408(11) Uani 1 1 d . . . . .
H44 H 0.041644 0.582959 0.296600 0.049 Uiso 1 1 calc R U . . .
C44S C 0.0634(3) 0.5360(3) 0.4535(3) 0.0541(14) Uani 1 1 d . . . . .
H44A H 0.064497 0.511052 0.418614 0.065 Uiso 1 1 calc R U . . .
H44B H 0.045817 0.573817 0.440652 0.065 Uiso 1 1 calc R U . . .
C45 C 0.0142(2) 0.4983(3) 0.2849(3) 0.0517(14) Uani 1 1 d . . . . .
H45 H -0.014778 0.501251 0.308358 0.062 Uiso 1 1 calc R U . . .
C46 C 0.0229(3) 0.4462(3) 0.2573(3) 0.0554(16) Uani 1 1 d . . . . .
H46 H -0.000537 0.413657 0.261381 0.066 Uiso 1 1 calc R U . . .
C47 C 0.0659(3) 0.4409(3) 0.2234(3) 0.0506(14) Uani 1 1 d . . . . .
H47 H 0.071665 0.405036 0.204256 0.061 Uiso 1 1 calc R U . . .
C48 C 0.0999(2) 0.4885(3) 0.2179(3) 0.0459(12) Uani 1 1 d . . . . .
H48 H 0.129618 0.484982 0.195397 0.055 Uiso 1 1 calc R U . . .
C49 C 0.2477(2) 0.6678(2) 0.7064(2) 0.0383(11) Uani 1 1 d . . . . .
O50S O 0.0405(10) 0.8845(10) 0.6017(7) 0.049(3) Uani 0.65(4) 1 d . U P A 1
C51S C 0.0508(7) 0.9271(7) 0.6461(7) 0.060(4) Uani 0.65(4) 1 d . U P A 1
H51C H 0.091096 0.934502 0.656372 0.072 Uiso 0.65(4) 1 calc R U P A 1
H51D H 0.035474 0.914899 0.681789 0.072 Uiso 0.65(4) 1 calc R U P A 1
C52S C 0.0214(8) 0.9802(6) 0.6191(7) 0.060(4) Uani 0.65(4) 1 d D U P A 1
H52A H 0.045820 1.002355 0.596021 0.072 Uiso 0.65(4) 1 calc R U P A 1
H52B H 0.010343 1.006168 0.649751 0.072 Uiso 0.65(4) 1 calc R U P A 1
C53S C -0.0288(8) 0.9579(8) 0.5800(9) 0.071(4) Uani 0.65(4) 1 d D U P A 1
H53A H -0.032433 0.977122 0.541105 0.085 Uiso 0.65(4) 1 calc R U P A 1
H53B H -0.062930 0.965418 0.597643 0.085 Uiso 0.65(4) 1 calc R U P A 1
C54S C -0.0187(10) 0.8907(9) 0.5744(12) 0.095(6) Uani 0.65(4) 1 d . U P A 1
H54A H -0.043727 0.867690 0.595921 0.114 Uiso 0.65(4) 1 calc R U P A 1
H54B H -0.023844 0.878153 0.532818 0.114 Uiso 0.65(4) 1 calc R U P A 1
O50T O 0.038(2) 0.891(2) 0.600(2) 0.073(8) Uani 0.35(4) 1 d . U P A 2
C51T C 0.0457(16) 0.9459(19) 0.629(2) 0.085(8) Uani 0.35(4) 1 d . U P A 2
H51A H 0.049275 0.939344 0.672100 0.102 Uiso 0.35(4) 1 calc R U P A 2
H51B H 0.080847 0.963459 0.620596 0.102 Uiso 0.35(4) 1 calc R U P A 2
C52T C 0.0015(18) 0.9858(17) 0.612(2) 0.093(8) Uani 0.35(4) 1 d D U P A 2
H52C H 0.010158 1.013682 0.582046 0.112 Uiso 0.35(4) 1 calc R U P A 2
H52D H -0.009208 1.007490 0.646192 0.112 Uiso 0.35(4) 1 calc R U P A 2
C53T C -0.0410(16) 0.9425(19) 0.589(2) 0.089(8) Uani 0.35(4) 1 d D U P A 2
H53C H -0.071988 0.960558 0.562149 0.107 Uiso 0.35(4) 1 calc R U P A 2
H53D H -0.055730 0.920171 0.619896 0.107 Uiso 0.35(4) 1 calc R U P A 2
C54T C -0.0003(15) 0.9028(17) 0.5531(19) 0.082(7) Uani 0.35(4) 1 d . U P A 2
H54C H -0.018892 0.867108 0.535624 0.099 Uiso 0.35(4) 1 calc R U P A 2
H54D H 0.015450 0.925441 0.522745 0.099 Uiso 0.35(4) 1 calc R U P A 2
C50 C 0.2985(3) 0.6860(3) 0.7359(3) 0.0601(18) Uani 1 1 d . . . . .
H50 H 0.312124 0.723879 0.728529 0.072 Uiso 1 1 calc R U . . .
C51 C 0.3299(3) 0.6493(3) 0.7766(3) 0.0590(17) Uani 1 1 d . . . . .
H51 H 0.365081 0.661821 0.795781 0.071 Uiso 1 1 calc R U . . .
C52 C 0.3100(3) 0.5955(3) 0.7885(2) 0.0483(13) Uani 1 1 d . . . . .
H52 H 0.330473 0.571242 0.817259 0.058 Uiso 1 1 calc R U . . .
C53 C 0.2600(3) 0.5764(3) 0.7590(3) 0.0609(17) Uani 1 1 d . . . . .
H53 H 0.246428 0.538629 0.766764 0.073 Uiso 1 1 calc R U . . .
C54 C 0.2299(3) 0.6122(3) 0.7181(3) 0.0568(16) Uani 1 1 d . . . . .
H54 H 0.195975 0.598168 0.697284 0.068 Uiso 1 1 calc R U . . .
C55 C 0.2134(2) 0.7870(3) 0.6773(2) 0.0424(12) Uani 1 1 d . . . . .
C56 C 0.2590(2) 0.8221(2) 0.6709(2) 0.0424(12) Uani 1 1 d . . . . .
H56 H 0.288185 0.806807 0.652047 0.051 Uiso 1 1 calc R U . . .
C57 C 0.2622(3) 0.8790(3) 0.6918(3) 0.0551(15) Uani 1 1 d . . . . .
H57 H 0.293505 0.902591 0.687185 0.066 Uiso 1 1 calc R U . . .
C58 C 0.2197(3) 0.9017(3) 0.7196(3) 0.067(2) Uani 1 1 d . . . . .
H58 H 0.221602 0.940925 0.733405 0.080 Uiso 1 1 calc R U . . .
C59 C 0.1753(4) 0.8673(4) 0.7268(4) 0.082(3) Uani 1 1 d . . . . .
H59 H 0.146365 0.882676 0.746043 0.098 Uiso 1 1 calc R U . . .
O60S O 0.190(2) 0.429(2) 0.3913(16) 0.048(7) Uani 0.29(3) 1 d . U P B 1
C61S C 0.224(3) 0.374(2) 0.4102(16) 0.042(7) Uani 0.29(3) 1 d . U P B 1
H61C H 0.214806 0.358991 0.448254 0.051 Uiso 0.29(3) 1 calc R U P B 1
H61D H 0.263889 0.381803 0.413899 0.051 Uiso 0.29(3) 1 calc R U P B 1
C62S C 0.2062(16) 0.3281(17) 0.3607(17) 0.042(6) Uani 0.29(3) 1 d . U P B 1
H62C H 0.206035 0.287944 0.376891 0.050 Uiso 0.29(3) 1 calc R U P B 1
H62D H 0.231659 0.329351 0.330816 0.050 Uiso 0.29(3) 1 calc R U P B 1
C63S C 0.1452(17) 0.3480(14) 0.3336(14) 0.038(6) Uani 0.29(3) 1 d . U P B 1
H63A H 0.116391 0.327903 0.352635 0.046 Uiso 0.29(3) 1 calc R U P B 1
H63B H 0.137950 0.341489 0.290761 0.046 Uiso 0.29(3) 1 calc R U P B 1
C64S C 0.1489(12) 0.4162(11) 0.3495(16) 0.053(8) Uani 0.29(3) 1 d . U P B 1
H64C H 0.153970 0.438643 0.313937 0.064 Uiso 0.29(3) 1 calc R U P B 1
H64D H 0.113493 0.428738 0.362029 0.064 Uiso 0.29(3) 1 calc R U P B 1
O60T O 0.1851(9) 0.4254(9) 0.4084(8) 0.064(4) Uani 0.71(3) 1 d . U P B 2
C61T C 0.2260(12) 0.3828(12) 0.4081(12) 0.075(6) Uani 0.71(3) 1 d . U P B 2
H61A H 0.240570 0.370733 0.448613 0.090 Uiso 0.71(3) 1 calc R U P B 2
H61B H 0.257212 0.397942 0.389092 0.090 Uiso 0.71(3) 1 calc R U P B 2
C62T C 0.1981(12) 0.3315(10) 0.3736(13) 0.106(7) Uani 0.71(3) 1 d . U P B 2
H62A H 0.221136 0.317148 0.344399 0.127 Uiso 0.71(3) 1 calc R U P B 2
H62B H 0.191705 0.298830 0.400092 0.127 Uiso 0.71(3) 1 calc R U P B 2
C63T C 0.1448(11) 0.3555(11) 0.3443(12) 0.099(7) Uani 0.71(3) 1 d . U P B 2
H63C H 0.147946 0.367819 0.303727 0.119 Uiso 0.71(3) 1 calc R U P B 2
H63D H 0.114766 0.326148 0.343248 0.119 Uiso 0.71(3) 1 calc R U P B 2
C64T C 0.1341(5) 0.4058(5) 0.3802(8) 0.072(4) Uani 0.71(3) 1 d . U P B 2
H64A H 0.115234 0.437147 0.355289 0.086 Uiso 0.71(3) 1 calc R U P B 2
H64B H 0.109912 0.394161 0.409409 0.086 Uiso 0.71(3) 1 calc R U P B 2
C60 C 0.1719(3) 0.8091(4) 0.7059(3) 0.0659(19) Uani 1 1 d . . . . .
H60 H 0.141166 0.785196 0.711557 0.079 Uiso 1 1 calc R U . . .
C61 C 0.3805(2) 0.9232(3) 0.5401(2) 0.0441(13) Uani 1 1 d . . . . .
C62 C 0.4019(3) 0.8959(4) 0.5937(3) 0.0652(19) Uani 1 1 d . . . . .
H62 H 0.399267 0.854706 0.597833 0.078 Uiso 1 1 calc R U . . .
C63 C 0.4268(3) 0.9297(4) 0.6400(3) 0.073(2) Uani 1 1 d . . . . .
H63 H 0.440019 0.911637 0.676449 0.087 Uiso 1 1 calc R U . . .
C64 C 0.4325(3) 0.9891(5) 0.6338(4) 0.086(3) Uani 1 1 d . . . . .
H64 H 0.451040 1.011711 0.665150 0.103 Uiso 1 1 calc R U . . .
C65 C 0.4110(4) 1.0159(4) 0.5817(5) 0.091(3) Uani 1 1 d . . . . .
H65 H 0.414352 1.057031 0.577517 0.109 Uiso 1 1 calc R U . . .
C66 C 0.3842(3) 0.9821(3) 0.5345(3) 0.0665(19) Uani 1 1 d . . . . .
H66 H 0.368866 1.000729 0.499065 0.080 Uiso 1 1 calc R U . . .
C67 C 0.41359(19) 0.8477(2) 0.4510(2) 0.0328(10) Uani 1 1 d . . . . .
C68 C 0.4339(2) 0.7937(2) 0.4720(2) 0.0389(11) Uani 1 1 d . . . . .
H68 H 0.415849 0.772747 0.499490 0.047 Uiso 1 1 calc R U . . .
C69 C 0.4817(2) 0.7702(3) 0.4521(3) 0.0487(13) Uani 1 1 d . . . . .
H69 H 0.496096 0.733513 0.466296 0.058 Uiso 1 1 calc R U . . .
C70 C 0.5068(2) 0.8007(3) 0.4124(3) 0.0525(15) Uani 1 1 d . . . . .
H70 H 0.538500 0.784690 0.398587 0.063 Uiso 1 1 calc R U . . .
C71 C 0.4869(2) 0.8547(3) 0.3919(3) 0.0542(15) Uani 1 1 d . . . . .
H71 H 0.505099 0.875701 0.364600 0.065 Uiso 1 1 calc R U . . .
C72 C 0.4399(2) 0.8782(3) 0.4115(2) 0.0450(12) Uani 1 1 d . . . . .
H72 H 0.426162 0.915265 0.397635 0.054 Uiso 1 1 calc R U . . .
C73 C 0.42615(19) 0.5855(2) 0.4757(2) 0.0308(9) Uani 1 1 d . . . . .
C74 C 0.4553(2) 0.6141(2) 0.5239(2) 0.0405(11) Uani 1 1 d . . . . .
H74 H 0.435742 0.632269 0.551901 0.049 Uiso 1 1 calc R U . . .
C75 C 0.5129(2) 0.6159(2) 0.5311(3) 0.0448(13) Uani 1 1 d . . . . .
H75 H 0.532817 0.634969 0.564203 0.054 Uiso 1 1 calc R U . . .
C76 C 0.5411(2) 0.5900(2) 0.4902(3) 0.0447(12) Uani 1 1 d . . . . .
H76 H 0.580471 0.592224 0.495073 0.054 Uiso 1 1 calc R U . . .
C77 C 0.5134(2) 0.5609(3) 0.4423(3) 0.0470(13) Uani 1 1 d . . . . .
H77 H 0.533433 0.542310 0.414907 0.056 Uiso 1 1 calc R U . . .
C78 C 0.4553(2) 0.5593(2) 0.4348(2) 0.0361(10) Uani 1 1 d . . . . .
H78 H 0.435594 0.540238 0.401528 0.043 Uiso 1 1 calc R U . . .
C79 C 0.32995(18) 0.5398(2) 0.5240(2) 0.0302(9) Uani 1 1 d . . . . .
C80 C 0.3077(2) 0.4848(2) 0.5132(2) 0.0387(11) Uani 1 1 d . . . . .
H80 H 0.303883 0.468893 0.474796 0.046 Uiso 1 1 calc R U . . .
C81 C 0.2906(2) 0.4525(2) 0.5589(3) 0.0502(14) Uani 1 1 d . . . . .
H81 H 0.274640 0.414818 0.551202 0.060 Uiso 1 1 calc R U . . .
C82 C 0.2968(2) 0.4746(3) 0.6149(3) 0.0509(14) Uani 1 1 d . . . . .
H82 H 0.285807 0.452017 0.645876 0.061 Uiso 1 1 calc R U . . .
C83 C 0.3192(2) 0.5300(3) 0.6263(2) 0.0478(13) Uani 1 1 d . . . . .
H83 H 0.323039 0.545742 0.664801 0.057 Uiso 1 1 calc R U . . .
C84 C 0.3359(2) 0.5624(2) 0.5804(2) 0.0394(11) Uani 1 1 d . . . . .
H84 H 0.351406 0.600305 0.587958 0.047 Uiso 1 1 calc R U . . .

#


#

_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
K1 O2 2.604(3) . ?
K1 O6 2.667(3) . ?
K1 O20S 2.703(5) . ?
K1 O10S 2.772(4) . ?
K1 S6 3.1976(15) . ?
K1 C21S 3.395(8) . ?
K1 S2 3.4102(16) . ?
K1 C11S 3.465(7) . ?
K1 C24S 3.529(10) . ?
K1 K2 3.6789(13) . ?
K1 K5 3.6818(14) . ?
S1 P1 1.9854(16) . ?
S1 K6 3.3621(16) . ?
S1 K4 3.3863(15) . ?
P1 C1 1.748(5) . ?
P1 C13 1.826(5) . ?
P1 C19 1.830(5) . ?
O1 C2 1.270(5) . ?
O1 K6 2.643(3) . ?
O1 K5 2.796(3) . ?
O1 K4 2.932(3) . ?
N1 C4 1.431(6) . ?
N1 C6 1.437(6) . ?
N1 C2 1.438(6) . ?
N1 K5 3.417(4) . ?
N1 K2 3.431(4) . ?
N1 K4 3.445(4) . ?
C1 C2 1.369(6) . ?
C1 K4 3.507(4) . ?
C1 H1 0.9500 . ?
K2 O10S 2.752(4) . ?
K2 O6 2.754(3) . ?
K2 O2 2.777(3) . ?
K2 C12 2.952(4) . ?
K2 O5 3.017(3) . ?
K2 C6 3.047(4) . ?
K2 O3 3.069(3) . ?
K2 S3 3.2079(14) . ?
K2 C11 3.351(4) . ?
K2 N2 3.383(4) . ?
K2 C5 3.486(5) . ?
S2 P2 1.9851(17) . ?
S2 K5 3.3772(16) . ?
P2 C3 1.742(5) . ?
P2 C31 1.826(5) . ?
P2 C25 1.831(5) . ?
O2 C4 1.277(6) . ?
O2 K5 3.009(3) . ?
N2 C10 1.430(6) . ?
N2 C12 1.439(6) . ?
N2 C8 1.442(6) . ?
N2 K5 3.299(4) . ?
N2 K4 3.470(4) . ?
C2 K4 3.005(4) . ?
K3 O3 2.615(3) . ?
K3 O60S 2.67(5) . ?
K3 O5 2.705(3) . ?
K3 O60T 2.73(2) . ?
K3 O40S 2.734(4) . ?
K3 S5 3.1850(16) . ?
K3 C64S 3.35(2) . ?
K3 C64T 3.517(12) . ?
K3 S3 3.5211(17) . ?
K3 C44S 3.529(6) . ?
K3 K4 3.7654(14) . ?
S3 P3 1.9844(16) . ?
P3 C5 1.750(5) . ?
P3 C43 1.820(5) . ?
P3 C37 1.827(5) . ?
O3 C6 1.277(5) . ?
O3 K4 2.849(3) . ?
C3 C4 1.380(6) . ?
C3 K5 3.353(5) . ?
C3 H3 1.0000 . ?
K4 O5 2.679(3) . ?
K4 O40S 2.785(4) . ?
K4 C8 3.101(4) . ?
K4 O4 3.166(3) . ?
K4 S4 3.3651(16) . ?
K4 C44S 3.488(6) . ?
S4 P4 1.9875(18) . ?
S4 K6 3.3627(18) . ?
P4 C7 1.736(5) . ?
P4 C55 1.816(6) . ?
P4 C49 1.824(5) . ?
O4 C8 1.263(6) . ?
O4 K6 2.667(3) . ?
O4 K5 2.737(3) . ?
C4 K5 2.971(4) . ?
K5 O30S 2.734(4) . ?
K5 C10 2.970(4) . ?
K5 O6 3.114(3) . ?
K5 C9 3.356(5) . ?
S5 P5 1.9915(16) . ?
P5 C11 1.741(5) . ?
P5 C73 1.822(5) . ?
P5 C79 1.840(5) . ?
O5 C12 1.266(6) . ?
C5 C6 1.378(6) . ?
C5 H5 0.9500 . ?
K6 O50S 2.66(2) . ?
K6 O50T 2.78(5) . ?
K6 O30S 2.805(4) . ?
K6 C54T 3.22(3) . ?
K6 C34S 3.455(7) . ?
K6 C54S 3.50(2) . ?
S6 P6 1.9835(18) . ?
P6 C9 1.729(5) . ?
P6 C61 1.831(5) . ?
P6 C67 1.845(5) . ?
O6 C10 1.276(5) . ?
C7 C8 1.380(6) . ?
C7 H7 0.9500 . ?
C9 C10 1.401(6) . ?
C9 H9 1.0000 . ?
O10S C14S 1.404(7) . ?
O10S C11S 1.429(7) . ?
C11 C12 1.390(6) . ?
C11 H11 0.9500 . ?
C11S C12S 1.538(10) . ?
C11S H11A 0.9900 . ?
C11S H11B 0.9900 . ?
C12S C13S 1.491(12) . ?
C12S H12A 0.9900 . ?
C12S H12B 0.9900 . ?
C13 C14 1.385(8) . ?
C13 C18 1.393(8) . ?
C13S C14S 1.507(10) . ?
C13S H13A 0.9900 . ?
C13S H13B 0.9900 . ?
C14 C15 1.390(9) . ?
C14 H14 0.9500 . ?
C14S H14A 0.9900 . ?
C14S H14B 0.9900 . ?
C15 C16 1.365(10) . ?
C15 H15 0.9500 . ?
C16 C17 1.354(10) . ?
C16 H16 0.9500 . ?
C17 C18 1.390(9) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.374(7) . ?
C19 C20 1.382(7) . ?
O20S C21S 1.412(9) . ?
O20S C24S 1.416(8) . ?
C21S C22S 1.491(13) . ?
C21S H21A 0.9900 . ?
C21S H21B 0.9900 . ?
C22S C23S 1.520(13) . ?
C22S H22A 0.9900 . ?
C22S H22B 0.9900 . ?
C23S C24S 1.477(11) . ?
C23S H23A 0.9900 . ?
C23S H23B 0.9900 . ?
C24S H24A 0.9900 . ?
C24S H24B 0.9900 . ?
C20 C21 1.411(8) . ?
C20 H20 0.9500 . ?
C21 C22 1.390(9) . ?
C21 H21 0.9500 . ?
C22 C23 1.379(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.384(7) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.380(8) . ?
C25 C30 1.401(9) . ?
C26 C27 1.389(8) . ?
C26 H26 0.9500 . ?
C27 C28 1.383(11) . ?
C27 H27 0.9500 . ?
C28 C29 1.375(11) . ?
C28 H28 0.9500 . ?
C29 C30 1.386(8) . ?
C29 H29 0.9500 . ?
O30S C31S 1.424(7) . ?
O30S C34S 1.439(7) . ?
C31S C32S 1.542(11) . ?
C31S H31A 0.9900 . ?
C31S H31B 0.9900 . ?
C32S C33S 1.522(12) . ?
C32S H32A 0.9900 . ?
C32S H32B 0.9900 . ?
C33S C34S 1.478(11) . ?
C33S H33A 0.9900 . ?
C33S H33B 0.9900 . ?
C34S H34A 0.9900 . ?
C34S H34B 0.9900 . ?
C30 H30 0.9500 . ?
C31 C32 1.374(7) . ?
C31 C36 1.380(7) . ?
C32 C33 1.370(9) . ?
C32 H32 0.9500 . ?
C33 C34 1.366(10) . ?
C33 H33 0.9500 . ?
C34 C35 1.387(9) . ?
C34 H34 0.9500 . ?
C35 C36 1.399(8) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C42 1.383(8) . ?
C37 C38 1.393(7) . ?
C38 C39 1.404(8) . ?
C38 H38 0.9500 . ?
C39 C40 1.360(10) . ?
C39 H39 0.9500 . ?
O40S C41S 1.450(8) . ?
O40S C44S 1.457(7) . ?
C40 C41 1.398(9) . ?
C40 H40 0.9500 . ?
C41 C42 1.395(8) . ?
C41 H41 0.9500 . ?
C41S C42S 1.488(12) . ?
C41S H41A 0.9900 . ?
C41S H41B 0.9900 . ?
C42 H42 0.9500 . ?
C42S C43S 1.531(12) . ?
C42S H42A 0.9900 . ?
C42S H42B 0.9900 . ?
C43 C44 1.383(8) . ?
C43 C48 1.402(8) . ?
C43S C44S 1.511(9) . ?
C43S H43A 0.9900 . ?
C43S H43B 0.9900 . ?
C44 C45 1.403(8) . ?
C44 H44 0.9500 . ?
C44S H44A 0.9900 . ?
C44S H44B 0.9900 . ?
C45 C46 1.379(10) . ?
C45 H45 0.9500 . ?
C46 C47 1.397(10) . ?
C46 H46 0.9500 . ?
C47 C48 1.383(8) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C54 1.382(8) . ?
C49 C50 1.389(8) . ?
O50S C51S 1.41(2) . ?
O50S C54S 1.50(3) . ?
C51S C52S 1.498(15) . ?
C51S H51C 0.9900 . ?
C51S H51D 0.9900 . ?
C52S C53S 1.501(18) . ?
C52S H52A 0.9900 . ?
C52S H52B 0.9900 . ?
C53S C54S 1.57(3) . ?
C53S H53A 0.9900 . ?
C53S H53B 0.9900 . ?
C54S H54A 0.9900 . ?
C54S H54B 0.9900 . ?
O50T C54T 1.34(6) . ?
O50T C51T 1.43(6) . ?
C51T C52T 1.42(4) . ?
C51T H51A 0.9900 . ?
C51T H51B 0.9900 . ?
C52T C53T 1.48(3) . ?
C52T H52C 0.9900 . ?
C52T H52D 0.9900 . ?
C53T C54T 1.65(6) . ?
C53T H53C 0.9900 . ?
C53T H53D 0.9900 . ?
C54T H54C 0.9900 . ?
C54T H54D 0.9900 . ?
C50 C51 1.402(8) . ?
C50 H50 0.9500 . ?
C51 C52 1.363(9) . ?
C51 H51 0.9500 . ?
C52 C53 1.377(9) . ?
C52 H52 0.9500 . ?
C53 C54 1.379(9) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C60 1.375(9) . ?
C55 C56 1.394(8) . ?
C56 C57 1.385(8) . ?
C56 H56 0.9500 . ?
C57 C58 1.391(11) . ?
C57 H57 0.9500 . ?
C58 C59 1.367(13) . ?
C58 H58 0.9500 . ?
C59 C60 1.414(12) . ?
C59 H59 0.9500 . ?
O60S C64S 1.31(5) . ?
O60S C61S 1.53(6) . ?
C61S C62S 1.56(6) . ?
C61S H61C 0.9900 . ?
C61S H61D 0.9900 . ?
C62S C63S 1.60(6) . ?
C62S H62C 0.9900 . ?
C62S H62D 0.9900 . ?
C63S C64S 1.60(4) . ?
C63S H63A 0.9900 . ?
C63S H63B 0.9900 . ?
C64S H64C 0.9900 . ?
C64S H64D 0.9900 . ?
O60T C64T 1.39(2) . ?
O60T C61T 1.39(4) . ?
C61T C62T 1.52(3) . ?
C61T H61A 0.9900 . ?
C61T H61B 0.9900 . ?
C62T C63T 1.48(4) . ?
C62T H62A 0.9900 . ?
C62T H62B 0.9900 . ?
C63T C64T 1.46(3) . ?
C63T H63C 0.9900 . ?
C63T H63D 0.9900 . ?
C64T H64A 0.9900 . ?
C64T H64B 0.9900 . ?
C60 H60 0.9500 . ?
C61 C66 1.357(10) . ?
C61 C62 1.416(9) . ?
C62 C63 1.386(9) . ?
C62 H62 0.9500 . ?
C63 C64 1.373(14) . ?
C63 H63 0.9500 . ?
C64 C65 1.382(15) . ?
C64 H64 0.9500 . ?
C65 C66 1.414(10) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 C72 1.374(8) . ?
C67 C68 1.390(7) . ?
C68 C69 1.414(8) . ?
C68 H68 0.9500 . ?
C69 C70 1.361(9) . ?
C69 H69 0.9500 . ?
C70 C71 1.384(10) . ?
C70 H70 0.9500 . ?
C71 C72 1.393(9) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C73 C78 1.392(7) . ?
C73 C74 1.393(7) . ?
C74 C75 1.390(8) . ?
C74 H74 0.9500 . ?
C75 C76 1.374(8) . ?
C75 H75 0.9500 . ?
C76 C77 1.381(8) . ?
C76 H76 0.9500 . ?
C77 C78 1.402(7) . ?
C77 H77 0.9500 . ?
C78 H78 0.9500 . ?
C79 C80 1.377(7) . ?
C79 C84 1.389(7) . ?
C80 C81 1.396(8) . ?
C80 H80 0.9500 . ?
C81 C82 1.376(9) . ?
C81 H81 0.9500 . ?
C82 C83 1.387(9) . ?
C82 H82 0.9500 . ?
C83 C84 1.397(8) . ?
C83 H83 0.9500 . ?
C84 H84 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
O2 K1 O6 79.84(10) . . ?
O2 K1 O20S 130.53(13) . . ?
O6 K1 O20S 141.53(12) . . ?
O2 K1 O10S 88.17(11) . . ?
O6 K1 O10S 72.69(10) . . ?
O20S K1 O10S 84.03(13) . . ?
O2 K1 S6 116.50(8) . . ?
O6 K1 S6 73.44(7) . . ?
O20S K1 S6 103.85(12) . . ?
O10S K1 S6 133.05(9) . . ?
O2 K1 C21S 151.69(15) . . ?
O6 K1 C21S 127.95(15) . . ?
O20S K1 C21S 23.44(18) . . ?
O10S K1 C21S 95.0(2) . . ?
S6 K1 C21S 81.21(17) . . ?
O2 K1 S2 72.32(8) . . ?
O6 K1 S2 111.34(8) . . ?
O20S K1 S2 101.59(10) . . ?
O10S K1 S2 158.49(9) . . ?
S6 K1 S2 66.23(4) . . ?
C21S K1 S2 98.05(17) . . ?
O2 K1 C11S 107.00(14) . . ?
O6 K1 C11S 64.23(14) . . ?
O20S K1 C11S 82.29(16) . . ?
O10S K1 C11S 23.27(14) . . ?
S6 K1 C11S 110.74(12) . . ?
C21S K1 C11S 84.6(2) . . ?
S2 K1 C11S 175.48(13) . . ?
O2 K1 C24S 113.87(18) . . ?
O6 K1 C24S 162.98(18) . . ?
O20S K1 C24S 21.46(19) . . ?
O10S K1 C24S 96.85(17) . . ?
S6 K1 C24S 106.76(15) . . ?
C21S K1 C24S 37.8(2) . . ?
S2 K1 C24S 83.39(16) . . ?
C11S K1 C24S 100.9(2) . . ?
O2 K1 K2 48.86(7) . . ?
O6 K1 K2 48.27(7) . . ?
O20S K1 K2 129.34(12) . . ?
O10S K1 K2 48.01(8) . . ?
S6 K1 K2 119.94(4) . . ?
C21S K1 K2 142.95(18) . . ?
S2 K1 K2 117.91(4) . . ?
C11S K1 K2 60.18(13) . . ?
C24S K1 K2 133.11(14) . . ?
O2 K1 K5 53.96(7) . . ?
O6 K1 K5 56.03(7) . . ?
O20S K1 K5 157.34(11) . . ?
O10S K1 K5 118.52(8) . . ?
S6 K1 K5 63.31(3) . . ?
C21S K1 K5 142.07(18) . . ?
S2 K1 K5 56.72(3) . . ?
C11S K1 K5 119.14(13) . . ?
C24S K1 K5 139.90(16) . . ?
K2 K1 K5 71.95(3) . . ?
P1 S1 K6 95.59(6) . . ?
P1 S1 K4 93.57(5) . . ?
K6 S1 K4 65.06(3) . . ?
C1 P1 C13 103.5(2) . . ?
C1 P1 C19 109.7(2) . . ?
C13 P1 C19 103.4(2) . . ?
C1 P1 S1 117.07(16) . . ?
C13 P1 S1 111.77(17) . . ?
C19 P1 S1 110.34(15) . . ?
C2 O1 K6 149.1(3) . . ?
C2 O1 K5 117.3(3) . . ?
K6 O1 K5 90.57(10) . . ?
C2 O1 K4 80.9(2) . . ?
K6 O1 K4 81.03(9) . . ?
K5 O1 K4 100.81(10) . . ?
C4 N1 C6 119.3(3) . . ?
C4 N1 C2 119.1(3) . . ?
C6 N1 C2 119.6(4) . . ?
C4 N1 K5 59.9(2) . . ?
C6 N1 K5 139.8(3) . . ?
C2 N1 K5 83.8(2) . . ?
C4 N1 K2 83.0(2) . . ?
C6 N1 K2 62.5(2) . . ?
C2 N1 K2 138.6(2) . . ?
K5 N1 K2 78.30(8) . . ?
C4 N1 K4 138.9(3) . . ?
C6 N1 K4 84.6(2) . . ?
C2 N1 K4 60.3(2) . . ?
K5 N1 K4 80.08(8) . . ?
K2 N1 K4 79.83(8) . . ?
C2 C1 P1 121.0(3) . . ?
C2 C1 K4 57.6(2) . . ?
P1 C1 K4 94.20(17) . . ?
C2 C1 H1 119.5 . . ?
P1 C1 H1 119.5 . . ?
K4 C1 H1 118.0 . . ?
O10S K2 O6 71.70(10) . . ?
O10S K2 O2 85.19(10) . . ?
O6 K2 O2 75.42(9) . . ?
O10S K2 C12 117.03(12) . . ?
O6 K2 C12 60.70(11) . . ?
O2 K2 C12 116.93(11) . . ?
O10S K2 O5 139.34(10) . . ?
O6 K2 O5 83.12(9) . . ?
O2 K2 O5 119.23(10) . . ?
C12 K2 O5 24.46(11) . . ?
O10S K2 C6 133.46(12) . . ?
O6 K2 C6 121.03(11) . . ?
O2 K2 C6 60.00(11) . . ?
C12 K2 C6 106.52(12) . . ?
O5 K2 C6 86.82(10) . . ?
O10S K2 O3 154.62(10) . . ?
O6 K2 O3 125.30(9) . . ?
O2 K2 O3 82.10(9) . . ?
C12 K2 O3 88.34(10) . . ?
O5 K2 O3 65.73(8) . . ?
C6 K2 O3 24.09(10) . . ?
O10S K2 S3 92.61(8) . . ?
O6 K2 S3 163.88(8) . . ?
O2 K2 S3 107.72(7) . . ?
C12 K2 S3 127.15(9) . . ?
O5 K2 S3 107.83(7) . . ?
C6 K2 S3 72.38(9) . . ?
O3 K2 S3 70.70(6) . . ?
O10S K2 C11 96.35(12) . . ?
O6 K2 C11 59.87(10) . . ?
O2 K2 C11 131.77(10) . . ?
C12 K2 C11 24.43(12) . . ?
O5 K2 C11 42.99(10) . . ?
C6 K2 C11 129.54(12) . . ?
O3 K2 C11 108.50(10) . . ?
S3 K2 C11 120.30(8) . . ?
O10S K2 N2 111.81(10) . . ?
O6 K2 N2 42.58(9) . . ?
O2 K2 N2 92.56(9) . . ?
C12 K2 N2 25.10(10) . . ?
O5 K2 N2 41.84(9) . . ?
C6 K2 N2 100.43(11) . . ?
O3 K2 N2 90.70(9) . . ?
S3 K2 N2 149.67(7) . . ?
C11 K2 N2 42.22(10) . . ?
O10S K2 N1 126.61(10) . . ?
O6 K2 N1 96.56(9) . . ?
O2 K2 N1 42.14(9) . . ?
C12 K2 N1 98.67(11) . . ?
O5 K2 N1 86.74(9) . . ?
C6 K2 N1 24.74(10) . . ?
O3 K2 N1 41.26(8) . . ?
S3 K2 N1 95.87(7) . . ?
C11 K2 N1 122.93(10) . . ?
N2 K2 N1 84.06(9) . . ?
O10S K2 C5 113.14(11) . . ?
O6 K2 C5 132.40(10) . . ?
O2 K2 C5 58.69(10) . . ?
C12 K2 C5 129.05(12) . . ?
O5 K2 C5 107.44(10) . . ?
C6 K2 C5 23.12(11) . . ?
O3 K2 C5 41.74(10) . . ?
S3 K2 C5 56.68(8) . . ?
C11 K2 C5 150.19(12) . . ?
N2 K2 C5 122.86(10) . . ?
N1 K2 C5 40.57(10) . . ?
P2 S2 K5 89.80(6) . . ?
P2 S2 K1 97.34(6) . . ?
K5 S2 K1 65.70(3) . . ?
C3 P2 C31 109.6(2) . . ?
C3 P2 C25 102.5(2) . . ?
C31 P2 C25 104.5(2) . . ?
C3 P2 S2 118.23(17) . . ?
C31 P2 S2 108.73(16) . . ?
C25 P2 S2 112.3(2) . . ?
C4 O2 K1 148.7(3) . . ?
C4 O2 K2 117.6(3) . . ?
K1 O2 K2 86.22(9) . . ?
C4 O2 K5 76.0(2) . . ?
K1 O2 K5 81.64(9) . . ?
K2 O2 K5 96.64(10) . . ?
C10 N2 C12 119.2(3) . . ?
C10 N2 C8 120.3(4) . . ?
C12 N2 C8 117.7(4) . . ?
C10 N2 K5 64.2(2) . . ?
C12 N2 K5 139.0(3) . . ?
C8 N2 K5 84.5(2) . . ?
C10 N2 K2 83.6(2) . . ?
C12 N2 K2 60.5(2) . . ?
C8 N2 K2 142.2(3) . . ?
K5 N2 K2 80.65(8) . . ?
C10 N2 K4 143.9(3) . . ?
C12 N2 K4 79.6(2) . . ?
C8 N2 K4 63.3(2) . . ?
K5 N2 K4 81.39(8) . . ?
K2 N2 K4 80.16(8) . . ?
O1 C2 C1 126.1(4) . . ?
O1 C2 N1 116.2(4) . . ?
C1 C2 N1 117.7(4) . . ?
O1 C2 K4 74.5(2) . . ?
C1 C2 K4 99.7(3) . . ?
N1 C2 K4 95.1(2) . . ?
O3 K3 O60S 134.4(10) . . ?
O3 K3 O5 76.72(10) . . ?
O60S K3 O5 147.5(9) . . ?
O3 K3 O60T 136.0(4) . . ?
O5 K3 O60T 141.6(4) . . ?
O3 K3 O40S 77.83(10) . . ?
O60S K3 O40S 94.4(10) . . ?
O5 K3 O40S 82.14(11) . . ?
O60T K3 O40S 86.3(4) . . ?
O3 K3 S5 116.64(8) . . ?
O60S K3 S5 93.2(10) . . ?
O5 K3 S5 75.40(7) . . ?
O60T K3 S5 98.0(5) . . ?
O40S K3 S5 148.83(9) . . ?
O3 K3 C64S 112.8(4) . . ?
O60S K3 C64S 21.7(10) . . ?
O5 K3 C64S 168.0(6) . . ?
O40S K3 C64S 92.6(7) . . ?
S5 K3 C64S 105.0(6) . . ?
O3 K3 C64T 114.7(2) . . ?
O5 K3 C64T 155.4(3) . . ?
O60T K3 C64T 21.3(5) . . ?
O40S K3 C64T 79.4(3) . . ?
S5 K3 C64T 114.2(3) . . ?
O3 K3 S3 70.88(7) . . ?
O60S K3 S3 94.8(8) . . ?
O5 K3 S3 107.09(8) . . ?
O60T K3 S3 103.8(4) . . ?
O40S K3 S3 143.86(8) . . ?
S5 K3 S3 65.11(3) . . ?
C64S K3 S3 83.5(7) . . ?
C64T K3 S3 97.4(3) . . ?
O3 K3 C44S 67.95(13) . . ?
O60S K3 C44S 87.7(10) . . ?
O5 K3 C44S 99.41(13) . . ?
O60T K3 C44S 81.7(5) . . ?
O40S K3 C44S 22.68(13) . . ?
S5 K3 C44S 171.38(11) . . ?
C64S K3 C44S 78.6(6) . . ?
C64T K3 C44S 67.9(3) . . ?
S3 K3 C44S 123.39(11) . . ?
O3 K3 K2 55.91(7) . . ?
O60S K3 K2 144.5(9) . . ?
O5 K3 K2 54.38(7) . . ?
O60T K3 K2 153.1(4) . . ?
O40S K3 K2 120.38(8) . . ?
S5 K3 K2 61.49(3) . . ?
C64S K3 K2 136.6(7) . . ?
C64T K3 K2 150.2(3) . . ?
S3 K3 K2 53.19(3) . . ?
C44S K3 K2 121.25(12) . . ?
O3 K3 K4 49.07(7) . . ?
O60S K3 K4 141.9(10) . . ?
O5 K3 K4 45.34(7) . . ?
O60T K3 K4 133.7(4) . . ?
O40S K3 K4 47.55(8) . . ?
S5 K3 K4 119.57(4) . . ?
C64S K3 K4 135.4(6) . . ?
C64T K3 K4 124.7(3) . . ?
S3 K3 K4 115.61(4) . . ?
C44S K3 K4 57.02(11) . . ?
K2 K3 K4 73.12(3) . . ?
P3 S3 K2 95.36(5) . . ?
P3 S3 K3 94.66(6) . . ?
K2 S3 K3 65.31(3) . . ?
C5 P3 C43 111.1(2) . . ?
C5 P3 C37 103.1(2) . . ?
C43 P3 C37 104.5(2) . . ?
C5 P3 S3 117.02(16) . . ?
C43 P3 S3 109.18(17) . . ?
C37 P3 S3 111.22(17) . . ?
C6 O3 K3 148.0(3) . . ?
C6 O3 K4 116.5(3) . . ?
K3 O3 K4 87.01(9) . . ?
C6 O3 K2 77.0(2) . . ?
K3 O3 K2 79.21(9) . . ?
K4 O3 K2 96.35(9) . . ?
C4 C3 P2 123.2(4) . . ?
C4 C3 K5 62.2(2) . . ?
P2 C3 K5 95.02(19) . . ?
C4 C3 H3 118.3 . . ?
P2 C3 H3 118.3 . . ?
K5 C3 H3 118.3 . . ?
O5 K4 O40S 81.67(11) . . ?
O5 K4 O3 73.31(10) . . ?
O40S K4 O3 73.24(10) . . ?
O5 K4 O1 118.58(10) . . ?
O40S K4 O1 142.20(10) . . ?
O3 K4 O1 82.28(9) . . ?
O5 K4 C2 116.00(11) . . ?
O40S K4 C2 119.11(12) . . ?
O3 K4 C2 60.08(10) . . ?
O1 K4 C2 24.67(10) . . ?
O5 K4 C8 59.93(11) . . ?
O40S K4 C8 131.52(12) . . ?
O3 K4 C8 116.81(11) . . ?
O1 K4 C8 85.14(11) . . ?
C2 K4 C8 104.61(12) . . ?
O5 K4 O4 80.92(9) . . ?
O40S K4 O4 153.42(10) . . ?
O3 K4 O4 120.03(9) . . ?
O1 K4 O4 64.35(8) . . ?
C2 K4 O4 86.68(10) . . ?
C8 K4 O4 23.22(10) . . ?
O5 K4 S4 108.56(8) . . ?
O40S K4 S4 99.07(9) . . ?
O3 K4 S4 171.91(8) . . ?
O1 K4 S4 103.13(7) . . ?
C2 K4 S4 123.81(9) . . ?
C8 K4 S4 70.05(9) . . ?
O4 K4 S4 68.00(6) . . ?
O5 K4 S1 173.38(8) . . ?
O40S K4 S1 93.09(9) . . ?
O3 K4 S1 109.15(7) . . ?
O1 K4 S1 68.02(7) . . ?
C2 K4 S1 70.08(9) . . ?
C8 K4 S1 122.29(9) . . ?
O4 K4 S1 102.54(7) . . ?
S4 K4 S1 68.13(4) . . ?
O5 K4 N1 92.02(10) . . ?
O40S K4 N1 112.88(10) . . ?
O3 K4 N1 41.84(8) . . ?
O1 K4 N1 41.32(8) . . ?
C2 K4 N1 24.57(10) . . ?
C8 K4 N1 97.89(11) . . ?
O4 K4 N1 87.68(9) . . ?
S4 K4 N1 144.29(7) . . ?
S1 K4 N1 93.75(7) . . ?
O5 K4 N2 41.70(9) . . ?
O40S K4 N2 122.78(10) . . ?
O3 K4 N2 92.78(9) . . ?
O1 K4 N2 86.07(9) . . ?
C2 K4 N2 97.56(11) . . ?
C8 K4 N2 24.53(10) . . ?
O4 K4 N2 40.27(8) . . ?
S4 K4 N2 93.60(7) . . ?
S1 K4 N2 142.54(7) . . ?
N1 K4 N2 82.56(9) . . ?
O5 K4 C44S 100.96(13) . . ?
O40S K4 C44S 23.64(13) . . ?
O3 K4 C44S 66.52(13) . . ?
O1 K4 C44S 119.32(13) . . ?
C2 K4 C44S 98.06(14) . . ?
C8 K4 C44S 155.16(14) . . ?
O4 K4 C44S 173.39(13) . . ?
S4 K4 C44S 105.43(11) . . ?
S1 K4 C44S 74.97(12) . . ?
N1 K4 C44S 98.55(13) . . ?
N2 K4 C44S 142.48(13) . . ?
P4 S4 K6 93.51(6) . . ?
P4 S4 K4 93.89(6) . . ?
K6 S4 K4 65.29(3) . . ?
C7 P4 C55 108.2(3) . . ?
C7 P4 C49 103.1(2) . . ?
C55 P4 C49 105.6(2) . . ?
C7 P4 S4 117.36(17) . . ?
C55 P4 S4 110.05(19) . . ?
C49 P4 S4 111.76(17) . . ?
C8 O4 K6 143.0(3) . . ?
C8 O4 K5 115.3(3) . . ?
K6 O4 K5 91.35(10) . . ?
C8 O4 K4 75.5(2) . . ?
K6 O4 K4 76.40(9) . . ?
K5 O4 K4 96.54(9) . . ?
O2 C4 C3 126.0(4) . . ?
O2 C4 N1 117.3(4) . . ?
C3 C4 N1 116.7(4) . . ?
O2 C4 K5 79.4(2) . . ?
C3 C4 K5 93.6(3) . . ?
N1 C4 K5 95.4(2) . . ?
O30S K5 O4 70.63(10) . . ?
O30S K5 O1 80.41(11) . . ?
O4 K5 O1 72.02(10) . . ?
O30S K5 C10 118.32(11) . . ?
O4 K5 C10 62.23(11) . . ?
O1 K5 C10 116.97(11) . . ?
O30S K5 C4 129.38(12) . . ?
O4 K5 C4 120.01(11) . . ?
O1 K5 C4 61.00(11) . . ?
C10 K5 C4 108.34(12) . . ?
O30S K5 O2 152.40(10) . . ?
O4 K5 O2 124.23(9) . . ?
O1 K5 O2 82.96(9) . . ?
C10 K5 O2 88.88(10) . . ?
C4 K5 O2 24.65(11) . . ?
O30S K5 O6 140.54(10) . . ?
O4 K5 O6 84.24(9) . . ?
O1 K5 O6 120.79(9) . . ?
C10 K5 O6 24.05(10) . . ?
C4 K5 O6 89.35(10) . . ?
O2 K5 O6 67.05(8) . . ?
O30S K5 N2 112.14(10) . . ?
O4 K5 N2 43.62(9) . . ?
O1 K5 N2 91.70(10) . . ?
C10 K5 N2 25.69(11) . . ?
C4 K5 N2 101.14(11) . . ?
O2 K5 N2 90.15(9) . . ?
O6 K5 N2 41.99(8) . . ?
O30S K5 C3 109.13(12) . . ?
O4 K5 C3 131.94(11) . . ?
O1 K5 C3 61.07(11) . . ?
C10 K5 C3 131.63(12) . . ?
C4 K5 C3 24.26(12) . . ?
O2 K5 C3 43.28(10) . . ?
O6 K5 C3 110.30(10) . . ?
N2 K5 C3 124.89(11) . . ?
O30S K5 C9 97.95(11) . . ?
O4 K5 C9 61.57(11) . . ?
O1 K5 C9 130.82(11) . . ?
C10 K5 C9 24.63(12) . . ?
C4 K5 C9 131.68(12) . . ?
O2 K5 C9 109.58(10) . . ?
O6 K5 C9 42.65(10) . . ?
N2 K5 C9 43.07(11) . . ?
C3 K5 C9 152.49(12) . . ?
O30S K5 S2 98.28(8) . . ?
O4 K5 S2 167.23(8) . . ?
O1 K5 S2 113.27(7) . . ?
C10 K5 S2 121.04(9) . . ?
C4 K5 S2 71.74(9) . . ?
O2 K5 S2 68.51(7) . . ?
O6 K5 S2 101.70(7) . . ?
N2 K5 S2 143.67(7) . . ?
C3 K5 S2 56.80(8) . . ?
C9 K5 S2 115.56(9) . . ?
O30S K5 N1 121.16(11) . . ?
O4 K5 N1 95.64(10) . . ?
O1 K5 N1 42.00(9) . . ?
C10 K5 N1 101.49(11) . . ?
C4 K5 N1 24.64(10) . . ?
O2 K5 N1 41.60(9) . . ?
O6 K5 N1 90.38(9) . . ?
N2 K5 N1 85.56(9) . . ?
C3 K5 N1 41.40(10) . . ?
C9 K5 N1 125.84(11) . . ?
S2 K5 N1 95.62(7) . . ?
P5 S5 K3 95.96(6) . . ?
P5 S5 K2 87.93(5) . . ?
K3 S5 K2 65.66(3) . . ?
C11 P5 C73 103.2(2) . . ?
C11 P5 C79 106.9(2) . . ?
C73 P5 C79 106.0(2) . . ?
C11 P5 S5 118.56(16) . . ?
C73 P5 S5 110.46(16) . . ?
C79 P5 S5 110.77(16) . . ?
C12 O5 K4 121.4(3) . . ?
C12 O5 K3 143.1(3) . . ?
K4 O5 K3 88.75(10) . . ?
C12 O5 K2 74.9(2) . . ?
K4 O5 K2 101.40(10) . . ?
K3 O5 K2 78.82(9) . . ?
C6 C5 P3 122.9(4) . . ?
C6 C5 K2 60.2(2) . . ?
P3 C5 K2 90.94(17) . . ?
C6 C5 H5 118.5 . . ?
P3 C5 H5 118.5 . . ?
K2 C5 H5 120.2 . . ?
O1 K6 O50S 133.7(4) . . ?
O1 K6 O4 75.56(10) . . ?
O50S K6 O4 135.8(6) . . ?
O1 K6 O50T 131.5(10) . . ?
O4 K6 O50T 135.9(13) . . ?
O1 K6 O30S 81.84(11) . . ?
O50S K6 O30S 81.0(5) . . ?
O4 K6 O30S 70.57(10) . . ?
O50T K6 O30S 79.3(13) . . ?
O1 K6 C54T 107.6(7) . . ?
O4 K6 C54T 147.2(9) . . ?
O50T K6 C54T 24.5(12) . . ?
O30S K6 C54T 77.5(10) . . ?
O1 K6 S1 71.44(8) . . ?
O50S K6 S1 106.3(6) . . ?
O4 K6 S1 115.53(8) . . ?
O50T K6 S1 106.9(13) . . ?
O30S K6 S1 149.10(8) . . ?
C54T K6 S1 95.7(8) . . ?
O1 K6 S4 110.10(8) . . ?
O50S K6 S4 111.5(4) . . ?
O4 K6 S4 73.63(8) . . ?
O50T K6 S4 113.9(11) . . ?
O30S K6 S4 137.80(9) . . ?
C54T K6 S4 130.8(10) . . ?
S1 K6 S4 68.44(4) . . ?
O1 K6 C34S 101.08(14) . . ?
O50S K6 C34S 77.5(6) . . ?
O4 K6 C34S 62.75(13) . . ?
O50T K6 C34S 76.6(13) . . ?
O30S K6 C34S 23.81(13) . . ?
C54T K6 C34S 85.0(8) . . ?
S1 K6 C34S 172.35(12) . . ?
S4 K6 C34S 116.71(12) . . ?
O1 K6 C54S 114.2(4) . . ?
O50S K6 C54S 23.5(6) . . ?
O4 K6 C54S 156.2(4) . . ?
O30S K6 C54S 88.8(5) . . ?
S1 K6 C54S 88.3(4) . . ?
S4 K6 C54S 119.0(5) . . ?
C34S K6 C54S 93.6(4) . . ?
O1 K6 K4 52.96(7) . . ?
O50S K6 K4 162.3(5) . . ?
O4 K6 K4 58.00(7) . . ?
O50T K6 K4 163.7(13) . . ?
O30S K6 K4 116.64(8) . . ?
C54T K6 K4 149.6(6) . . ?
S1 K6 K4 57.79(3) . . ?
S4 K6 K4 57.39(3) . . ?
C34S K6 K4 119.25(12) . . ?
C54S K6 K4 145.5(3) . . ?
O1 K6 K5 46.31(7) . . ?
O50S K6 K5 125.1(5) . . ?
O4 K6 K5 45.05(7) . . ?
O50T K6 K5 123.1(12) . . ?
O30S K6 K5 44.98(8) . . ?
C54T K6 K5 113.3(10) . . ?
S1 K6 K5 116.05(4) . . ?
S4 K6 K5 115.44(4) . . ?
C34S K6 K5 57.06(12) . . ?
C54S K6 K5 125.4(5) . . ?
K4 K6 K5 72.10(3) . . ?
P6 S6 K1 100.26(5) . . ?
P6 S6 K5 87.10(5) . . ?
K1 S6 K5 64.86(3) . . ?
C9 P6 C61 104.9(3) . . ?
C9 P6 C67 108.8(2) . . ?
C61 P6 C67 103.2(2) . . ?
C9 P6 S6 118.10(17) . . ?
C61 P6 S6 111.0(2) . . ?
C67 P6 S6 109.70(17) . . ?
C10 O6 K1 143.6(3) . . ?
C10 O6 K2 117.1(3) . . ?
K1 O6 K2 85.45(9) . . ?
C10 O6 K5 71.7(2) . . ?
K1 O6 K5 78.70(8) . . ?
K2 O6 K5 94.73(9) . . ?
O3 C6 C5 126.2(4) . . ?
O3 C6 N1 117.0(4) . . ?
C5 C6 N1 116.8(4) . . ?
O3 C6 K2 78.9(2) . . ?
C5 C6 K2 96.6(3) . . ?
N1 C6 K2 92.8(2) . . ?
C8 C7 P4 120.2(4) . . ?
C8 C7 K4 61.1(2) . . ?
P4 C7 K4 93.51(18) . . ?
C8 C7 H7 119.9 . . ?
P4 C7 H7 119.9 . . ?
K4 C7 H7 115.1 . . ?
O4 C8 C7 125.8(4) . . ?
O4 C8 N2 116.5(4) . . ?
C7 C8 N2 117.6(4) . . ?
O4 C8 K4 81.3(3) . . ?
C7 C8 K4 96.0(3) . . ?
N2 C8 K4 92.2(2) . . ?
O4 C8 K5 45.5(2) . . ?
C7 C8 K5 171.2(3) . . ?
N2 C8 K5 71.1(2) . . ?
K4 C8 K5 84.22(10) . . ?
C10 C9 P6 118.7(4) . . ?
C10 C9 K5 62.1(2) . . ?
P6 C9 K5 100.73(19) . . ?
C10 C9 H9 119.5 . . ?
P6 C9 H9 119.5 . . ?
K5 C9 H9 119.5 . . ?
C14S O10S C11S 106.1(5) . . ?
C14S O10S K2 114.6(3) . . ?
C11S O10S K2 114.4(4) . . ?
C14S O10S K1 130.5(4) . . ?
C11S O10S K1 106.7(3) . . ?
K2 O10S K1 83.51(10) . . ?
O6 C10 C9 124.0(4) . . ?
O6 C10 N2 116.7(4) . . ?
C9 C10 N2 119.3(4) . . ?
O6 C10 K5 84.3(2) . . ?
C9 C10 K5 93.3(3) . . ?
N2 C10 K5 90.1(2) . . ?
O6 C10 K2 44.1(2) . . ?
C9 C10 K2 167.7(3) . . ?
N2 C10 K2 72.6(2) . . ?
K5 C10 K2 83.03(10) . . ?
C12 C11 P5 118.9(3) . . ?
C12 C11 K2 61.5(2) . . ?
P5 C11 K2 97.52(18) . . ?
C12 C11 H11 120.6 . . ?
P5 C11 H11 120.6 . . ?
K2 C11 H11 109.9 . . ?
O10S C11S C12S 104.2(6) . . ?
O10S C11S K1 50.0(3) . . ?
C12S C11S K1 154.1(5) . . ?
O10S C11S H11A 110.9 . . ?
C12S C11S H11A 110.9 . . ?
K1 C11S H11A 84.8 . . ?
O10S C11S H11B 110.9 . . ?
C12S C11S H11B 110.9 . . ?
K1 C11S H11B 81.2 . . ?
H11A C11S H11B 108.9 . . ?
O5 C12 C11 124.8(4) . . ?
O5 C12 N2 117.1(4) . . ?
C11 C12 N2 118.1(4) . . ?
O5 C12 K2 80.6(2) . . ?
C11 C12 K2 94.1(3) . . ?
N2 C12 K2 94.4(2) . . ?
O5 C12 K4 40.7(2) . . ?
C11 C12 K4 165.3(3) . . ?
N2 C12 K4 76.6(2) . . ?
K2 C12 K4 85.68(10) . . ?
C13S C12S C11S 105.4(6) . . ?
C13S C12S H12A 110.7 . . ?
C11S C12S H12A 110.7 . . ?
C13S C12S H12B 110.7 . . ?
C11S C12S H12B 110.7 . . ?
H12A C12S H12B 108.8 . . ?
C14 C13 C18 118.8(5) . . ?
C14 C13 P1 120.2(4) . . ?
C18 C13 P1 121.1(4) . . ?
C12S C13S C14S 103.7(6) . . ?
C12S C13S H13A 111.0 . . ?
C14S C13S H13A 111.0 . . ?
C12S C13S H13B 111.0 . . ?
C14S C13S H13B 111.0 . . ?
H13A C13S H13B 109.0 . . ?
C13 C14 C15 119.9(6) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
O10S C14S C13S 105.3(5) . . ?
O10S C14S H14A 110.7 . . ?
C13S C14S H14A 110.7 . . ?
O10S C14S H14B 110.7 . . ?
C13S C14S H14B 110.7 . . ?
H14A C14S H14B 108.8 . . ?
C16 C15 C14 120.3(6) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C17 C16 C15 120.5(6) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C16 C17 C18 120.4(6) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C17 C18 C13 120.0(6) . . ?
C17 C18 H18 120.0 . . ?
C13 C18 H18 120.0 . . ?
C24 C19 C20 119.9(5) . . ?
C24 C19 P1 121.6(4) . . ?
C20 C19 P1 118.4(4) . . ?
C21S O20S C24S 105.2(6) . . ?
C21S O20S K1 107.0(4) . . ?
C24S O20S K1 114.2(5) . . ?
O20S C21S C22S 106.5(6) . . ?
O20S C21S K1 49.6(3) . . ?
C22S C21S K1 98.0(5) . . ?
O20S C21S H21A 110.4 . . ?
C22S C21S H21A 110.4 . . ?
K1 C21S H21A 149.9 . . ?
O20S C21S H21B 110.4 . . ?
C22S C21S H21B 110.4 . . ?
K1 C21S H21B 68.3 . . ?
H21A C21S H21B 108.6 . . ?
C21S C22S C23S 102.3(7) . . ?
C21S C22S H22A 111.3 . . ?
C23S C22S H22A 111.3 . . ?
C21S C22S H22B 111.3 . . ?
C23S C22S H22B 111.3 . . ?
H22A C22S H22B 109.2 . . ?
C24S C23S C22S 104.2(8) . . ?
C24S C23S H23A 110.9 . . ?
C22S C23S H23A 110.9 . . ?
C24S C23S H23B 110.9 . . ?
C22S C23S H23B 110.9 . . ?
H23A C23S H23B 108.9 . . ?
O20S C24S C23S 109.4(7) . . ?
O20S C24S K1 44.3(4) . . ?
C23S C24S K1 106.4(7) . . ?
O20S C24S H24A 109.8 . . ?
C23S C24S H24A 109.8 . . ?
K1 C24S H24A 69.8 . . ?
O20S C24S H24B 109.8 . . ?
C23S C24S H24B 109.8 . . ?
K1 C24S H24B 141.7 . . ?
H24A C24S H24B 108.2 . . ?
C19 C20 C21 119.8(5) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C22 C21 C20 119.6(5) . . ?
C22 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
C23 C22 C21 119.4(5) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C22 C23 C24 120.8(5) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C19 C24 C23 120.4(5) . . ?
C19 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C26 C25 C30 119.2(5) . . ?
C26 C25 P2 121.1(5) . . ?
C30 C25 P2 119.6(4) . . ?
C25 C26 C27 120.4(6) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C28 C27 C26 120.3(6) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C29 C28 C27 119.5(5) . . ?
C29 C28 H28 120.3 . . ?
C27 C28 H28 120.3 . . ?
C28 C29 C30 121.0(7) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 H29 119.5 . . ?
C31S O30S C34S 105.1(5) . . ?
C31S O30S K5 106.8(4) . . ?
C34S O30S K5 110.9(3) . . ?
C31S O30S K6 138.8(4) . . ?
C34S O30S K6 104.3(4) . . ?
K5 O30S K6 88.54(10) . . ?
O30S C31S C32S 103.5(6) . . ?
O30S C31S K5 49.8(3) . . ?
C32S C31S K5 90.7(4) . . ?
O30S C31S H31A 111.1 . . ?
C32S C31S H31A 111.1 . . ?
K5 C31S H31A 155.2 . . ?
O30S C31S H31B 111.1 . . ?
C32S C31S H31B 111.1 . . ?
K5 C31S H31B 71.8 . . ?
H31A C31S H31B 109.0 . . ?
C33S C32S C31S 104.7(6) . . ?
C33S C32S H32A 110.8 . . ?
C31S C32S H32A 110.8 . . ?
C33S C32S H32B 110.8 . . ?
C31S C32S H32B 110.8 . . ?
H32A C32S H32B 108.9 . . ?
C34S C33S C32S 104.1(6) . . ?
C34S C33S H33A 110.9 . . ?
C32S C33S H33A 110.9 . . ?
C34S C33S H33B 110.9 . . ?
C32S C33S H33B 110.9 . . ?
H33A C33S H33B 109.0 . . ?
O30S C34S C33S 106.3(6) . . ?
O30S C34S K6 51.9(3) . . ?
C33S C34S K6 156.1(5) . . ?
O30S C34S K5 46.6(3) . . ?
C33S C34S K5 90.6(4) . . ?
K6 C34S K5 67.38(12) . . ?
O30S C34S H34A 110.5 . . ?
C33S C34S H34A 110.5 . . ?
K6 C34S H34A 74.4 . . ?
K5 C34S H34A 76.1 . . ?
O30S C34S H34B 110.5 . . ?
C33S C34S H34B 110.5 . . ?
K6 C34S H34B 88.9 . . ?
K5 C34S H34B 154.0 . . ?
H34A C34S H34B 108.7 . . ?
C29 C30 C25 119.6(6) . . ?
C29 C30 H30 120.2 . . ?
C25 C30 H30 120.2 . . ?
C32 C31 C36 118.8(5) . . ?
C32 C31 P2 120.4(4) . . ?
C36 C31 P2 120.7(4) . . ?
C33 C32 C31 121.9(6) . . ?
C33 C32 H32 119.0 . . ?
C31 C32 H32 119.0 . . ?
C34 C33 C32 119.4(6) . . ?
C34 C33 H33 120.3 . . ?
C32 C33 H33 120.3 . . ?
C33 C34 C35 120.3(5) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C34 C35 C36 119.4(6) . . ?
C34 C35 H35 120.3 . . ?
C36 C35 H35 120.3 . . ?
C31 C36 C35 119.9(5) . . ?
C31 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C42 C37 C38 119.7(5) . . ?
C42 C37 P3 121.0(4) . . ?
C38 C37 P3 119.3(4) . . ?
C37 C38 C39 119.2(6) . . ?
C37 C38 H38 120.4 . . ?
C39 C38 H38 120.4 . . ?
C40 C39 C38 121.2(6) . . ?
C40 C39 H39 119.4 . . ?
C38 C39 H39 119.4 . . ?
C41S O40S C44S 108.3(5) . . ?
C41S O40S K3 132.1(4) . . ?
C44S O40S K3 111.0(3) . . ?
C41S O40S K4 108.1(4) . . ?
C44S O40S K4 106.3(3) . . ?
K3 O40S K4 86.05(11) . . ?
C39 C40 C41 119.8(5) . . ?
C39 C40 H40 120.1 . . ?
C41 C40 H40 120.1 . . ?
C42 C41 C40 119.5(6) . . ?
C42 C41 H41 120.2 . . ?
C40 C41 H41 120.2 . . ?
O40S C41S C42S 105.7(5) . . ?
O40S C41S K4 48.8(3) . . ?
C42S C41S K4 102.0(4) . . ?
O40S C41S H41A 110.6 . . ?
C42S C41S H41A 110.6 . . ?
K4 C41S H41A 66.8 . . ?
O40S C41S H41B 110.6 . . ?
C42S C41S H41B 110.6 . . ?
K4 C41S H41B 145.9 . . ?
H41A C41S H41B 108.7 . . ?
C37 C42 C41 120.5(5) . . ?
C37 C42 H42 119.7 . . ?
C41 C42 H42 119.7 . . ?
C41S C42S C43S 101.9(6) . . ?
C41S C42S H42A 111.4 . . ?
C43S C42S H42A 111.4 . . ?
C41S C42S H42B 111.4 . . ?
C43S C42S H42B 111.4 . . ?
H42A C42S H42B 109.2 . . ?
C44 C43 C48 119.8(5) . . ?
C44 C43 P3 121.5(4) . . ?
C48 C43 P3 118.7(4) . . ?
C44S C43S C42S 102.6(6) . . ?
C44S C43S H43A 111.3 . . ?
C42S C43S H43A 111.3 . . ?
C44S C43S H43B 111.3 . . ?
C42S C43S H43B 111.3 . . ?
H43A C43S H43B 109.2 . . ?
C43 C44 C45 119.7(5) . . ?
C43 C44 H44 120.2 . . ?
C45 C44 H44 120.2 . . ?
O40S C44S C43S 106.6(5) . . ?
O40S C44S K4 50.0(3) . . ?
C43S C44S K4 121.6(5) . . ?
O40S C44S K3 46.3(3) . . ?
C43S C44S K3 143.1(5) . . ?
K4 C44S K3 64.91(11) . . ?
O40S C44S H44A 110.4 . . ?
C43S C44S H44A 110.4 . . ?
K4 C44S H44A 127.5 . . ?
K3 C44S H44A 69.9 . . ?
O40S C44S H44B 110.4 . . ?
C43S C44S H44B 110.4 . . ?
K4 C44S H44B 60.4 . . ?
K3 C44S H44B 103.7 . . ?
H44A C44S H44B 108.6 . . ?
C46 C45 C44 120.1(6) . . ?
C46 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C45 C46 C47 120.6(6) . . ?
C45 C46 H46 119.7 . . ?
C47 C46 H46 119.7 . . ?
C48 C47 C46 119.3(6) . . ?
C48 C47 H47 120.4 . . ?
C46 C47 H47 120.4 . . ?
C47 C48 C43 120.6(6) . . ?
C47 C48 H48 119.7 . . ?
C43 C48 H48 119.7 . . ?
C54 C49 C50 117.5(5) . . ?
C54 C49 P4 120.9(4) . . ?
C50 C49 P4 121.3(4) . . ?
C51S O50S C54S 107.6(17) . . ?
C51S O50S K6 140.8(15) . . ?
C54S O50S K6 111.4(14) . . ?
O50S C51S C52S 103.4(12) . . ?
O50S C51S H51C 111.1 . . ?
C52S C51S H51C 111.1 . . ?
O50S C51S H51D 111.1 . . ?
C52S C51S H51D 111.1 . . ?
H51C C51S H51D 109.1 . . ?
C51S C52S C53S 106.1(13) . . ?
C51S C52S H52A 110.5 . . ?
C53S C52S H52A 110.5 . . ?
C51S C52S H52B 110.5 . . ?
C53S C52S H52B 110.5 . . ?
H52A C52S H52B 108.7 . . ?
C52S C53S C54S 104.9(15) . . ?
C52S C53S H53A 110.8 . . ?
C54S C53S H53A 110.8 . . ?
C52S C53S H53B 110.8 . . ?
C54S C53S H53B 110.8 . . ?
H53A C53S H53B 108.8 . . ?
O50S C54S C53S 102.2(17) . . ?
O50S C54S K6 45.2(11) . . ?
C53S C54S K6 134.7(19) . . ?
O50S C54S H54A 111.3 . . ?
C53S C54S H54A 111.3 . . ?
K6 C54S H54A 110.3 . . ?
O50S C54S H54B 111.3 . . ?
C53S C54S H54B 111.3 . . ?
K6 C54S H54B 69.8 . . ?
H54A C54S H54B 109.2 . . ?
C54T O50T C51T 104(3) . . ?
C54T O50T K6 96(3) . . ?
C51T O50T K6 142(4) . . ?
C52T C51T O50T 113(3) . . ?
C52T C51T H51A 109.1 . . ?
O50T C51T H51A 109.1 . . ?
C52T C51T H51B 109.1 . . ?
O50T C51T H51B 109.1 . . ?
H51A C51T H51B 107.8 . . ?
C51T C52T C53T 98(3) . . ?
C51T C52T H52C 112.2 . . ?
C53T C52T H52C 112.2 . . ?
C51T C52T H52D 112.2 . . ?
C53T C52T H52D 112.2 . . ?
H52C C52T H52D 109.8 . . ?
C52T C53T C54T 96(3) . . ?
C52T C53T H53C 112.5 . . ?
C54T C53T H53C 112.5 . . ?
C52T C53T H53D 112.5 . . ?
C54T C53T H53D 112.5 . . ?
H53C C53T H53D 110.0 . . ?
O50T C54T C53T 96(4) . . ?
O50T C54T K6 59(2) . . ?
C53T C54T K6 153(3) . . ?
O50T C54T H54C 112.5 . . ?
C53T C54T H54C 112.5 . . ?
K6 C54T H54C 72.1 . . ?
O50T C54T H54D 112.5 . . ?
C53T C54T H54D 112.5 . . ?
K6 C54T H54D 89.0 . . ?
H54C C54T H54D 110.1 . . ?
C49 C50 C51 120.8(5) . . ?
C49 C50 H50 119.6 . . ?
C51 C50 H50 119.6 . . ?
C52 C51 C50 119.8(6) . . ?
C52 C51 H51 120.1 . . ?
C50 C51 H51 120.1 . . ?
C51 C52 C53 120.1(5) . . ?
C51 C52 H52 120.0 . . ?
C53 C52 H52 120.0 . . ?
C52 C53 C54 119.8(6) . . ?
C52 C53 H53 120.1 . . ?
C54 C53 H53 120.1 . . ?
C53 C54 C49 121.9(6) . . ?
C53 C54 H54 119.1 . . ?
C49 C54 H54 119.1 . . ?
C60 C55 C56 119.3(6) . . ?
C60 C55 P4 120.2(5) . . ?
C56 C55 P4 120.5(4) . . ?
C57 C56 C55 120.7(6) . . ?
C57 C56 H56 119.7 . . ?
C55 C56 H56 119.7 . . ?
C56 C57 C58 120.0(7) . . ?
C56 C57 H57 120.0 . . ?
C58 C57 H57 120.0 . . ?
C59 C58 C57 119.7(6) . . ?
C59 C58 H58 120.2 . . ?
C57 C58 H58 120.2 . . ?
C58 C59 C60 120.5(7) . . ?
C58 C59 H59 119.7 . . ?
C60 C59 H59 119.7 . . ?
C64S O60S C61S 111(4) . . ?
C64S O60S K3 110(2) . . ?
C61S O60S K3 139(3) . . ?
O60S C61S C62S 105(4) . . ?
O60S C61S H61C 110.7 . . ?
C62S C61S H61C 110.7 . . ?
O60S C61S H61D 110.7 . . ?
C62S C61S H61D 110.7 . . ?
H61C C61S H61D 108.8 . . ?
C61S C62S C63S 104(3) . . ?
C61S C62S H62C 111.0 . . ?
C63S C62S H62C 111.0 . . ?
C61S C62S H62D 111.0 . . ?
C63S C62S H62D 111.0 . . ?
H62C C62S H62D 109.0 . . ?
C62S C63S C64S 100(2) . . ?
C62S C63S H63A 111.8 . . ?
C64S C63S H63A 111.8 . . ?
C62S C63S H63B 111.8 . . ?
C64S C63S H63B 111.8 . . ?
H63A C63S H63B 109.6 . . ?
O60S C64S C63S 113(3) . . ?
O60S C64S K3 49(2) . . ?
C63S C64S K3 161.4(19) . . ?
O60S C64S H64C 109.0 . . ?
C63S C64S H64C 109.0 . . ?
K3 C64S H64C 78.7 . . ?
O60S C64S H64D 109.0 . . ?
C63S C64S H64D 109.0 . . ?
K3 C64S H64D 83.7 . . ?
H64C C64S H64D 107.8 . . ?
C64T O60T C61T 111.4(19) . . ?
C64T O60T K3 113.3(12) . . ?
C61T O60T K3 128.9(17) . . ?
O60T C61T C62T 106(2) . . ?
O60T C61T H61A 110.6 . . ?
C62T C61T H61A 110.6 . . ?
O60T C61T H61B 110.6 . . ?
C62T C61T H61B 110.6 . . ?
H61A C61T H61B 108.7 . . ?
C63T C62T C61T 104.5(19) . . ?
C63T C62T H62A 110.9 . . ?
C61T C62T H62A 110.9 . . ?
C63T C62T H62B 110.9 . . ?
C61T C62T H62B 110.9 . . ?
H62A C62T H62B 108.9 . . ?
C64T C63T C62T 104.4(15) . . ?
C64T C63T H63C 110.9 . . ?
C62T C63T H63C 110.9 . . ?
C64T C63T H63D 110.9 . . ?
C62T C63T H63D 110.9 . . ?
H63C C63T H63D 108.9 . . ?
O60T C64T C63T 107.4(15) . . ?
O60T C64T K3 45.4(9) . . ?
C63T C64T K3 134.7(14) . . ?
O60T C64T H64A 110.2 . . ?
C63T C64T H64A 110.2 . . ?
K3 C64T H64A 66.6 . . ?
O60T C64T H64B 110.2 . . ?
C63T C64T H64B 110.2 . . ?
K3 C64T H64B 113.4 . . ?
H64A C64T H64B 108.5 . . ?
C55 C60 C59 119.8(7) . . ?
C55 C60 H60 120.1 . . ?
C59 C60 H60 120.1 . . ?
C66 C61 C62 119.8(6) . . ?
C66 C61 P6 120.2(5) . . ?
C62 C61 P6 120.0(5) . . ?
C63 C62 C61 119.7(7) . . ?
C63 C62 H62 120.2 . . ?
C61 C62 H62 120.2 . . ?
C64 C63 C62 120.5(8) . . ?
C64 C63 H63 119.7 . . ?
C62 C63 H63 119.7 . . ?
C63 C64 C65 119.8(7) . . ?
C63 C64 H64 120.1 . . ?
C65 C64 H64 120.1 . . ?
C64 C65 C66 120.2(9) . . ?
C64 C65 H65 119.9 . . ?
C66 C65 H65 119.9 . . ?
C61 C66 C65 119.9(8) . . ?
C61 C66 H66 120.0 . . ?
C65 C66 H66 120.0 . . ?
C72 C67 C68 120.3(5) . . ?
C72 C67 P6 120.2(4) . . ?
C68 C67 P6 119.5(4) . . ?
C67 C68 C69 119.4(5) . . ?
C67 C68 H68 120.3 . . ?
C69 C68 H68 120.3 . . ?
C70 C69 C68 119.4(6) . . ?
C70 C69 H69 120.3 . . ?
C68 C69 H69 120.3 . . ?
C69 C70 C71 121.1(5) . . ?
C69 C70 H70 119.4 . . ?
C71 C70 H70 119.4 . . ?
C70 C71 C72 119.7(6) . . ?
C70 C71 H71 120.1 . . ?
C72 C71 H71 120.1 . . ?
C67 C72 C71 120.0(6) . . ?
C67 C72 H72 120.0 . . ?
C71 C72 H72 120.0 . . ?
C78 C73 C74 119.4(4) . . ?
C78 C73 P5 120.0(4) . . ?
C74 C73 P5 120.5(4) . . ?
C75 C74 C73 120.0(5) . . ?
C75 C74 H74 120.0 . . ?
C73 C74 H74 120.0 . . ?
C76 C75 C74 119.9(5) . . ?
C76 C75 H75 120.1 . . ?
C74 C75 H75 120.1 . . ?
C75 C76 C77 121.4(5) . . ?
C75 C76 H76 119.3 . . ?
C77 C76 H76 119.3 . . ?
C76 C77 C78 118.8(5) . . ?
C76 C77 H77 120.6 . . ?
C78 C77 H77 120.6 . . ?
C73 C78 C77 120.4(5) . . ?
C73 C78 H78 119.8 . . ?
C77 C78 H78 119.8 . . ?
C80 C79 C84 119.6(5) . . ?
C80 C79 P5 121.2(4) . . ?
C84 C79 P5 119.2(4) . . ?
C79 C80 C81 119.9(5) . . ?
C79 C80 H80 120.0 . . ?
C81 C80 H80 120.0 . . ?
C82 C81 C80 120.5(5) . . ?
C82 C81 H81 119.8 . . ?
C80 C81 H81 119.8 . . ?
C81 C82 C83 120.1(5) . . ?
C81 C82 H82 120.0 . . ?
C83 C82 H82 120.0 . . ?
C82 C83 C84 119.3(5) . . ?
C82 C83 H83 120.4 . . ?
C84 C83 H83 120.4 . . ?
C79 C84 C83 120.6(5) . . ?
C79 C84 H84 119.7 . . ?
C83 C84 H84 119.7 . . ?

#

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C13 P1 C1 C2 178.7(4) . . . . ?
C19 P1 C1 C2 68.9(4) . . . . ?
S1 P1 C1 C2 -57.8(4) . . . . ?
C13 P1 C1 K4 -126.87(18) . . . . ?
C19 P1 C1 K4 123.26(17) . . . . ?
S1 P1 C1 K4 -3.41(18) . . . . ?
K6 O1 C2 C1 36.0(8) . . . . ?
K5 O1 C2 C1 -171.7(3) . . . . ?
K4 O1 C2 C1 90.8(4) . . . . ?
K6 O1 C2 N1 -142.9(4) . . . . ?
K5 O1 C2 N1 9.5(5) . . . . ?
K4 O1 C2 N1 -88.1(3) . . . . ?
K6 O1 C2 K4 -54.8(5) . . . . ?
K5 O1 C2 K4 97.52(19) . . . . ?
P1 C1 C2 O1 -4.1(6) . . . . ?
K4 C1 C2 O1 -77.8(4) . . . . ?
P1 C1 C2 N1 174.8(3) . . . . ?
K4 C1 C2 N1 101.1(4) . . . . ?
P1 C1 C2 K4 73.7(3) . . . . ?
C4 N1 C2 O1 -57.3(5) . . . . ?
C6 N1 C2 O1 138.5(4) . . . . ?
K5 N1 C2 O1 -6.9(3) . . . . ?
K2 N1 C2 O1 57.6(5) . . . . ?
K4 N1 C2 O1 75.2(3) . . . . ?
C4 N1 C2 C1 123.7(4) . . . . ?
C6 N1 C2 C1 -40.5(5) . . . . ?
K5 N1 C2 C1 174.1(4) . . . . ?
K2 N1 C2 C1 -121.4(4) . . . . ?
K4 N1 C2 C1 -103.8(4) . . . . ?
C4 N1 C2 K4 -132.5(3) . . . . ?
C6 N1 C2 K4 63.3(4) . . . . ?
K5 N1 C2 K4 -82.07(11) . . . . ?
K2 N1 C2 K4 -17.6(4) . . . . ?
C31 P2 C3 C4 69.3(4) . . . . ?
C25 P2 C3 C4 179.9(4) . . . . ?
S2 P2 C3 C4 -56.0(4) . . . . ?
C31 P2 C3 K5 129.13(17) . . . . ?
C25 P2 C3 K5 -120.3(2) . . . . ?
S2 P2 C3 K5 3.8(2) . . . . ?
K1 O2 C4 C3 41.1(8) . . . . ?
K2 O2 C4 C3 176.9(3) . . . . ?
K5 O2 C4 C3 86.7(4) . . . . ?
K1 O2 C4 N1 -136.3(4) . . . . ?
K2 O2 C4 N1 -0.4(5) . . . . ?
K5 O2 C4 N1 -90.7(3) . . . . ?
K1 O2 C4 K5 -45.6(5) . . . . ?
K2 O2 C4 K5 90.23(19) . . . . ?
P2 C3 C4 O2 -2.6(7) . . . . ?
K5 C3 C4 O2 -79.5(4) . . . . ?
P2 C3 C4 N1 174.8(3) . . . . ?
K5 C3 C4 N1 97.9(3) . . . . ?
P2 C3 C4 K5 76.9(4) . . . . ?
C6 N1 C4 O2 -52.6(5) . . . . ?
C2 N1 C4 O2 143.1(4) . . . . ?
K5 N1 C4 O2 80.8(3) . . . . ?
K2 N1 C4 O2 0.3(3) . . . . ?
K4 N1 C4 O2 66.0(5) . . . . ?
C6 N1 C4 C3 129.8(4) . . . . ?
C2 N1 C4 C3 -34.5(5) . . . . ?
K5 N1 C4 C3 -96.8(4) . . . . ?
K2 N1 C4 C3 -177.3(4) . . . . ?
K4 N1 C4 C3 -111.6(4) . . . . ?
C6 N1 C4 K5 -133.4(3) . . . . ?
C2 N1 C4 K5 62.3(4) . . . . ?
K2 N1 C4 K5 -80.51(11) . . . . ?
K4 N1 C4 K5 -14.8(4) . . . . ?
C43 P3 C5 C6 71.8(4) . . . . ?
C37 P3 C5 C6 -176.8(4) . . . . ?
S3 P3 C5 C6 -54.5(5) . . . . ?
C43 P3 C5 K2 126.31(18) . . . . ?
C37 P3 C5 K2 -122.34(18) . . . . ?
S3 P3 C5 K2 0.03(18) . . . . ?
K3 O3 C6 C5 47.3(8) . . . . ?
K4 O3 C6 C5 -179.2(4) . . . . ?
K2 O3 C6 C5 90.2(5) . . . . ?
K3 O3 C6 N1 -130.4(4) . . . . ?
K4 O3 C6 N1 3.2(5) . . . . ?
K2 O3 C6 N1 -87.5(3) . . . . ?
K3 O3 C6 K2 -42.9(5) . . . . ?
K4 O3 C6 K2 90.64(18) . . . . ?
P3 C5 C6 O3 -11.5(7) . . . . ?
K2 C5 C6 O3 -81.1(4) . . . . ?
P3 C5 C6 N1 166.1(3) . . . . ?
K2 C5 C6 N1 96.5(4) . . . . ?
P3 C5 C6 K2 69.6(4) . . . . ?
C4 N1 C6 O3 142.2(4) . . . . ?
C2 N1 C6 O3 -53.6(5) . . . . ?
K5 N1 C6 O3 65.2(6) . . . . ?
K2 N1 C6 O3 79.0(3) . . . . ?
K4 N1 C6 O3 -2.4(3) . . . . ?
C4 N1 C6 C5 -35.6(6) . . . . ?
C2 N1 C6 C5 128.6(4) . . . . ?
K5 N1 C6 C5 -112.6(4) . . . . ?
K2 N1 C6 C5 -98.9(4) . . . . ?
K4 N1 C6 C5 179.8(4) . . . . ?
C4 N1 C6 K2 63.2(4) . . . . ?
C2 N1 C6 K2 -132.6(3) . . . . ?
K5 N1 C6 K2 -13.8(4) . . . . ?
K4 N1 C6 K2 -81.36(11) . . . . ?
C55 P4 C7 C8 -62.1(4) . . . . ?
C49 P4 C7 C8 -173.5(4) . . . . ?
S4 P4 C7 C8 63.2(4) . . . . ?
C55 P4 C7 K4 -120.38(19) . . . . ?
C49 P4 C7 K4 128.13(18) . . . . ?
S4 P4 C7 K4 4.9(2) . . . . ?
K6 O4 C8 C7 -49.5(7) . . . . ?
K5 O4 C8 C7 178.4(4) . . . . ?
K4 O4 C8 C7 -91.1(5) . . . . ?
K6 O4 C8 N2 129.8(4) . . . . ?
K5 O4 C8 N2 -2.3(5) . . . . ?
K4 O4 C8 N2 88.1(3) . . . . ?
K6 O4 C8 K4 41.7(4) . . . . ?
K5 O4 C8 K4 -90.45(19) . . . . ?
K6 O4 C8 K5 132.1(5) . . . . ?
K4 O4 C8 K5 90.45(19) . . . . ?
P4 C7 C8 O4 7.5(7) . . . . ?
K4 C7 C8 O4 83.6(4) . . . . ?
P4 C7 C8 N2 -171.7(3) . . . . ?
K4 C7 C8 N2 -95.7(4) . . . . ?
P4 C7 C8 K4 -76.1(4) . . . . ?
C10 N2 C8 O4 57.6(5) . . . . ?
C12 N2 C8 O4 -141.9(4) . . . . ?
K5 N2 C8 O4 1.8(4) . . . . ?
K2 N2 C8 O4 -65.3(6) . . . . ?
K4 N2 C8 O4 -81.4(4) . . . . ?
C10 N2 C8 C7 -123.1(4) . . . . ?
C12 N2 C8 C7 37.4(6) . . . . ?
K5 N2 C8 C7 -178.9(4) . . . . ?
K2 N2 C8 C7 114.1(4) . . . . ?
K4 N2 C8 C7 98.0(4) . . . . ?
C10 N2 C8 K4 138.9(3) . . . . ?
C12 N2 C8 K4 -60.5(3) . . . . ?
K5 N2 C8 K4 83.12(11) . . . . ?
K2 N2 C8 K4 16.1(4) . . . . ?
C10 N2 C8 K5 55.8(3) . . . . ?
C12 N2 C8 K5 -143.6(4) . . . . ?
K2 N2 C8 K5 -67.0(4) . . . . ?
K4 N2 C8 K5 -83.12(11) . . . . ?
C61 P6 C9 C10 -171.9(4) . . . . ?
C67 P6 C9 C10 -61.9(4) . . . . ?
S6 P6 C9 C10 63.9(4) . . . . ?
C61 P6 C9 K5 124.2(2) . . . . ?
C67 P6 C9 K5 -125.89(18) . . . . ?
S6 P6 C9 K5 0.0(2) . . . . ?
K1 O6 C10 C9 -53.0(7) . . . . ?
K2 O6 C10 C9 -176.0(3) . . . . ?
K5 O6 C10 C9 -90.1(4) . . . . ?
K1 O6 C10 N2 124.3(4) . . . . ?
K2 O6 C10 N2 1.4(5) . . . . ?
K5 O6 C10 N2 87.2(3) . . . . ?
K1 O6 C10 K5 37.1(4) . . . . ?
K2 O6 C10 K5 -85.87(19) . . . . ?
K1 O6 C10 K2 123.0(5) . . . . ?
K5 O6 C10 K2 85.87(19) . . . . ?
P6 C9 C10 O6 -1.8(6) . . . . ?
K5 C9 C10 O6 85.3(4) . . . . ?
P6 C9 C10 N2 -179.1(3) . . . . ?
K5 C9 C10 N2 -91.9(4) . . . . ?
P6 C9 C10 K5 -87.1(3) . . . . ?
P6 C9 C10 K2 -15.0(17) . . . . ?
K5 C9 C10 K2 72.1(14) . . . . ?
C12 N2 C10 O6 50.0(5) . . . . ?
C8 N2 C10 O6 -149.7(4) . . . . ?
K5 N2 C10 O6 -83.7(3) . . . . ?
K2 N2 C10 O6 -1.0(3) . . . . ?
K4 N2 C10 O6 -64.6(6) . . . . ?
C12 N2 C10 C9 -132.6(4) . . . . ?
C8 N2 C10 C9 27.7(6) . . . . ?
K5 N2 C10 C9 93.8(4) . . . . ?
K2 N2 C10 C9 176.5(4) . . . . ?
K4 N2 C10 C9 112.9(5) . . . . ?
C12 N2 C10 K5 133.6(3) . . . . ?
C8 N2 C10 K5 -66.1(4) . . . . ?
K2 N2 C10 K5 82.66(10) . . . . ?
K4 N2 C10 K5 19.1(4) . . . . ?
C12 N2 C10 K2 51.0(3) . . . . ?
C8 N2 C10 K2 -148.8(4) . . . . ?
K5 N2 C10 K2 -82.66(9) . . . . ?
K4 N2 C10 K2 -63.6(4) . . . . ?
C73 P5 C11 C12 -170.9(4) . . . . ?
C79 P5 C11 C12 -59.4(4) . . . . ?
S5 P5 C11 C12 66.6(4) . . . . ?
C73 P5 C11 K2 127.62(18) . . . . ?
C79 P5 C11 K2 -120.86(18) . . . . ?
S5 P5 C11 K2 5.1(2) . . . . ?
C14S O10S C11S C12S -34.8(7) . . . . ?
K2 O10S C11S C12S 92.5(5) . . . . ?
K1 O10S C11S C12S -177.1(4) . . . . ?
C14S O10S C11S K1 142.3(5) . . . . ?
K2 O10S C11S K1 -90.4(2) . . . . ?
K4 O5 C12 C11 177.2(3) . . . . ?
K3 O5 C12 C11 -42.4(7) . . . . ?
K2 O5 C12 C11 -88.5(4) . . . . ?
K4 O5 C12 N2 -4.1(5) . . . . ?
K3 O5 C12 N2 136.3(4) . . . . ?
K2 O5 C12 N2 90.2(3) . . . . ?
K4 O5 C12 K2 -94.3(2) . . . . ?
K3 O5 C12 K2 46.1(4) . . . . ?
K3 O5 C12 K4 140.4(6) . . . . ?
K2 O5 C12 K4 94.3(2) . . . . ?
P5 C11 C12 O5 -1.1(6) . . . . ?
K2 C11 C12 O5 81.4(4) . . . . ?
P5 C11 C12 N2 -179.8(3) . . . . ?
K2 C11 C12 N2 -97.2(4) . . . . ?
P5 C11 C12 K2 -82.5(3) . . . . ?
P5 C11 C12 K4 6.0(14) . . . . ?
K2 C11 C12 K4 88.6(12) . . . . ?
C10 N2 C12 O5 -144.2(4) . . . . ?
C8 N2 C12 O5 55.0(5) . . . . ?
K5 N2 C12 O5 -61.0(6) . . . . ?
K2 N2 C12 O5 -81.7(3) . . . . ?
K4 N2 C12 O5 2.8(3) . . . . ?
C10 N2 C12 C11 34.5(6) . . . . ?
C8 N2 C12 C11 -126.3(4) . . . . ?
K5 N2 C12 C11 117.8(4) . . . . ?
K2 N2 C12 C11 97.0(4) . . . . ?
K4 N2 C12 C11 -178.5(4) . . . . ?
C10 N2 C12 K2 -62.5(4) . . . . ?
C8 N2 C12 K2 136.7(3) . . . . ?
K5 N2 C12 K2 20.7(4) . . . . ?
K4 N2 C12 K2 84.49(11) . . . . ?
C10 N2 C12 K4 -147.0(3) . . . . ?
C8 N2 C12 K4 52.2(3) . . . . ?
K5 N2 C12 K4 -63.8(3) . . . . ?
K2 N2 C12 K4 -84.49(11) . . . . ?
O10S C11S C12S C13S 15.4(7) . . . . ?
K1 C11S C12S C13S 10.4(14) . . . . ?
C1 P1 C13 C14 95.8(6) . . . . ?
C19 P1 C13 C14 -149.8(6) . . . . ?
S1 P1 C13 C14 -31.1(6) . . . . ?
C1 P1 C13 C18 -84.3(5) . . . . ?
C19 P1 C13 C18 30.1(6) . . . . ?
S1 P1 C13 C18 148.8(5) . . . . ?
C11S C12S C13S C14S 7.9(7) . . . . ?
C18 C13 C14 C15 3.2(12) . . . . ?
P1 C13 C14 C15 -176.9(7) . . . . ?
C11S O10S C14S C13S 40.7(7) . . . . ?
K2 O10S C14S C13S -86.4(5) . . . . ?
K1 O10S C14S C13S 170.4(4) . . . . ?
C12S C13S C14S O10S -29.3(7) . . . . ?
C13 C14 C15 C16 -3.1(15) . . . . ?
C14 C15 C16 C17 1.6(16) . . . . ?
C15 C16 C17 C18 -0.3(15) . . . . ?
C16 C17 C18 C13 0.4(13) . . . . ?
C14 C13 C18 C17 -1.9(11) . . . . ?
P1 C13 C18 C17 178.2(6) . . . . ?
C1 P1 C19 C24 -7.4(5) . . . . ?
C13 P1 C19 C24 -117.3(4) . . . . ?
S1 P1 C19 C24 123.0(4) . . . . ?
C1 P1 C19 C20 171.0(4) . . . . ?
C13 P1 C19 C20 61.1(4) . . . . ?
S1 P1 C19 C20 -58.6(4) . . . . ?
C24S O20S C21S C22S 35.3(9) . . . . ?
K1 O20S C21S C22S -86.5(6) . . . . ?
C24S O20S C21S K1 121.9(6) . . . . ?
O20S C21S C22S C23S -33.1(10) . . . . ?
K1 C21S C22S C23S -83.2(7) . . . . ?
C21S C22S C23S C24S 18.1(11) . . . . ?
C21S O20S C24S C23S -23.2(11) . . . . ?
K1 O20S C24S C23S 93.8(9) . . . . ?
C21S O20S C24S K1 -117.0(6) . . . . ?
C22S C23S C24S O20S 2.3(12) . . . . ?
C22S C23S C24S K1 48.9(9) . . . . ?
C24 C19 C20 C21 0.8(8) . . . . ?
P1 C19 C20 C21 -177.7(4) . . . . ?
C19 C20 C21 C22 -1.7(9) . . . . ?
C20 C21 C22 C23 1.7(9) . . . . ?
C21 C22 C23 C24 -0.8(9) . . . . ?
C20 C19 C24 C23 0.1(8) . . . . ?
P1 C19 C24 C23 178.5(4) . . . . ?
C22 C23 C24 C19 -0.2(9) . . . . ?
C3 P2 C25 C26 127.9(4) . . . . ?
C31 P2 C25 C26 -117.7(4) . . . . ?
S2 P2 C25 C26 0.0(5) . . . . ?
C3 P2 C25 C30 -49.7(5) . . . . ?
C31 P2 C25 C30 64.7(5) . . . . ?
S2 P2 C25 C30 -177.6(4) . . . . ?
C30 C25 C26 C27 0.4(8) . . . . ?
P2 C25 C26 C27 -177.1(4) . . . . ?
C25 C26 C27 C28 -0.4(9) . . . . ?
C26 C27 C28 C29 0.5(10) . . . . ?
C27 C28 C29 C30 -0.7(10) . . . . ?
C34S O30S C31S C32S 38.7(6) . . . . ?
K5 O30S C31S C32S -79.2(5) . . . . ?
K6 O30S C31S C32S 173.1(3) . . . . ?
C34S O30S C31S K5 117.9(5) . . . . ?
K6 O30S C31S K5 -107.8(5) . . . . ?
O30S C31S C32S C33S -23.2(7) . . . . ?
K5 C31S C32S C33S -71.8(5) . . . . ?
C31S C32S C33S C34S -0.3(7) . . . . ?
C31S O30S C34S C33S -40.3(7) . . . . ?
K5 O30S C34S C33S 74.8(5) . . . . ?
K6 O30S C34S C33S 168.7(4) . . . . ?
C31S O30S C34S K6 150.9(5) . . . . ?
K5 O30S C34S K6 -94.0(2) . . . . ?
C31S O30S C34S K5 -115.1(5) . . . . ?
K6 O30S C34S K5 94.0(2) . . . . ?
C32S C33S C34S O30S 23.9(7) . . . . ?
C32S C33S C34S K6 46.1(14) . . . . ?
C32S C33S C34S K5 68.4(5) . . . . ?
C28 C29 C30 C25 0.7(10) . . . . ?
C26 C25 C30 C29 -0.6(9) . . . . ?
P2 C25 C30 C29 177.0(5) . . . . ?
C3 P2 C31 C32 174.9(4) . . . . ?
C25 P2 C31 C32 65.7(5) . . . . ?
S2 P2 C31 C32 -54.5(4) . . . . ?
C3 P2 C31 C36 -8.8(5) . . . . ?
C25 P2 C31 C36 -118.0(5) . . . . ?
S2 P2 C31 C36 121.9(4) . . . . ?
C36 C31 C32 C33 2.9(9) . . . . ?
P2 C31 C32 C33 179.2(5) . . . . ?
C31 C32 C33 C34 -4.5(10) . . . . ?
C32 C33 C34 C35 3.6(10) . . . . ?
C33 C34 C35 C36 -1.2(10) . . . . ?
C32 C31 C36 C35 -0.4(9) . . . . ?
P2 C31 C36 C35 -176.7(5) . . . . ?
C34 C35 C36 C31 -0.4(10) . . . . ?
C5 P3 C37 C42 106.1(4) . . . . ?
C43 P3 C37 C42 -137.7(4) . . . . ?
S3 P3 C37 C42 -20.1(5) . . . . ?
C5 P3 C37 C38 -72.9(5) . . . . ?
C43 P3 C37 C38 43.3(5) . . . . ?
S3 P3 C37 C38 160.9(4) . . . . ?
C42 C37 C38 C39 -2.6(9) . . . . ?
P3 C37 C38 C39 176.5(5) . . . . ?
C37 C38 C39 C40 0.0(10) . . . . ?
C38 C39 C40 C41 2.0(10) . . . . ?
C39 C40 C41 C42 -1.5(9) . . . . ?
C44S O40S C41S C42S -22.4(7) . . . . ?
K3 O40S C41S C42S -166.2(4) . . . . ?
K4 O40S C41S C42S 92.4(5) . . . . ?
C44S O40S C41S K4 -114.8(5) . . . . ?
K3 O40S C41S K4 101.4(4) . . . . ?
C38 C37 C42 C41 3.1(8) . . . . ?
P3 C37 C42 C41 -176.0(4) . . . . ?
C40 C41 C42 C37 -1.1(9) . . . . ?
O40S C41S C42S C43S 36.7(7) . . . . ?
K4 C41S C42S C43S 87.0(5) . . . . ?
C5 P3 C43 C44 -5.9(5) . . . . ?
C37 P3 C43 C44 -116.4(4) . . . . ?
S3 P3 C43 C44 124.6(4) . . . . ?
C5 P3 C43 C48 175.8(4) . . . . ?
C37 P3 C43 C48 65.3(4) . . . . ?
S3 P3 C43 C48 -53.7(4) . . . . ?
C41S C42S C43S C44S -36.7(7) . . . . ?
C48 C43 C44 C45 0.8(7) . . . . ?
P3 C43 C44 C45 -177.4(4) . . . . ?
C41S O40S C44S C43S -1.7(7) . . . . ?
K3 O40S C44S C43S 150.4(5) . . . . ?
K4 O40S C44S C43S -117.6(5) . . . . ?
C41S O40S C44S K4 115.9(5) . . . . ?
K3 O40S C44S K4 -92.0(2) . . . . ?
C41S O40S C44S K3 -152.0(5) . . . . ?
K4 O40S C44S K3 92.0(2) . . . . ?
C42S C43S C44S O40S 24.1(8) . . . . ?
C42S C43S C44S K4 -28.8(7) . . . . ?
C42S C43S C44S K3 60.7(10) . . . . ?
C43 C44 C45 C46 -1.5(8) . . . . ?
C44 C45 C46 C47 0.9(9) . . . . ?
C45 C46 C47 C48 0.3(9) . . . . ?
C46 C47 C48 C43 -1.0(9) . . . . ?
C44 C43 C48 C47 0.4(8) . . . . ?
P3 C43 C48 C47 178.7(4) . . . . ?
C7 P4 C49 C54 -103.8(5) . . . . ?
C55 P4 C49 C54 142.8(5) . . . . ?
S4 P4 C49 C54 23.1(6) . . . . ?
C7 P4 C49 C50 70.1(6) . . . . ?
C55 P4 C49 C50 -43.3(6) . . . . ?
S4 P4 C49 C50 -163.0(5) . . . . ?
C54S O50S C51S C52S -41(3) . . . . ?
K6 O50S C51S C52S 131.8(17) . . . . ?
O50S C51S C52S C53S 33.5(19) . . . . ?
C51S C52S C53S C54S -13(2) . . . . ?
C51S O50S C54S C53S 32(3) . . . . ?
K6 O50S C54S C53S -143.2(17) . . . . ?
C51S O50S C54S K6 175(2) . . . . ?
C52S C53S C54S O50S -10(3) . . . . ?
C52S C53S C54S K6 -47(3) . . . . ?
C54T O50T C51T C52T 19(7) . . . . ?
K6 O50T C51T C52T 139(5) . . . . ?
O50T C51T C52T C53T 20(6) . . . . ?
C51T C52T C53T C54T -43(4) . . . . ?
C51T O50T C54T C53T -44(6) . . . . ?
K6 O50T C54T C53T 168(4) . . . . ?
C51T O50T C54T K6 148(5) . . . . ?
C52T C53T C54T O50T 57(5) . . . . ?
C52T C53T C54T K6 80(9) . . . . ?
C54 C49 C50 C51 -0.9(11) . . . . ?
P4 C49 C50 C51 -175.0(6) . . . . ?
C49 C50 C51 C52 -1.7(12) . . . . ?
C50 C51 C52 C53 2.7(11) . . . . ?
C51 C52 C53 C54 -1.1(11) . . . . ?
C52 C53 C54 C49 -1.5(11) . . . . ?
C50 C49 C54 C53 2.4(10) . . . . ?
P4 C49 C54 C53 176.5(6) . . . . ?
C7 P4 C55 C60 155.8(5) . . . . ?
C49 P4 C55 C60 -94.4(5) . . . . ?
S4 P4 C55 C60 26.4(6) . . . . ?
C7 P4 C55 C56 -25.0(5) . . . . ?
C49 P4 C55 C56 84.8(5) . . . . ?
S4 P4 C55 C56 -154.4(4) . . . . ?
C60 C55 C56 C57 -1.5(8) . . . . ?
P4 C55 C56 C57 179.3(4) . . . . ?
C55 C56 C57 C58 0.1(9) . . . . ?
C56 C57 C58 C59 0.9(10) . . . . ?
C57 C58 C59 C60 -0.5(12) . . . . ?
C64S O60S C61S C62S 15(5) . . . . ?
K3 O60S C61S C62S -155(3) . . . . ?
O60S C61S C62S C63S -26(4) . . . . ?
C61S C62S C63S C64S 26(3) . . . . ?
C61S O60S C64S C63S 3(5) . . . . ?
K3 O60S C64S C63S 176(2) . . . . ?
C61S O60S C64S K3 -173(5) . . . . ?
C62S C63S C64S O60S -19(4) . . . . ?
C62S C63S C64S K3 -9(8) . . . . ?
C64T O60T C61T C62T 3(3) . . . . ?
K3 O60T C61T C62T -146.9(16) . . . . ?
O60T C61T C62T C63T 13(3) . . . . ?
C61T C62T C63T C64T -23(3) . . . . ?
C61T O60T C64T C63T -18(2) . . . . ?
K3 O60T C64T C63T 136.6(16) . . . . ?
C61T O60T C64T K3 -155(2) . . . . ?
C62T C63T C64T O60T 26(3) . . . . ?
C62T C63T C64T K3 69(3) . . . . ?
C56 C55 C60 C59 1.9(10) . . . . ?
P4 C55 C60 C59 -178.9(6) . . . . ?
C58 C59 C60 C55 -0.9(12) . . . . ?
C9 P6 C61 C66 -144.8(5) . . . . ?
C67 P6 C61 C66 101.2(5) . . . . ?
S6 P6 C61 C66 -16.3(5) . . . . ?
C9 P6 C61 C62 38.7(5) . . . . ?
C67 P6 C61 C62 -75.2(5) . . . . ?
S6 P6 C61 C62 167.3(4) . . . . ?
C66 C61 C62 C63 -0.2(10) . . . . ?
P6 C61 C62 C63 176.2(5) . . . . ?
C61 C62 C63 C64 -2.2(11) . . . . ?
C62 C63 C64 C65 2.9(12) . . . . ?
C63 C64 C65 C66 -1.1(13) . . . . ?
C62 C61 C66 C65 1.9(10) . . . . ?
P6 C61 C66 C65 -174.5(6) . . . . ?
C64 C65 C66 C61 -1.3(12) . . . . ?
C9 P6 C67 C72 161.5(4) . . . . ?
C61 P6 C67 C72 -87.4(5) . . . . ?
S6 P6 C67 C72 30.9(4) . . . . ?
C9 P6 C67 C68 -19.2(4) . . . . ?
C61 P6 C67 C68 91.9(4) . . . . ?
S6 P6 C67 C68 -149.8(3) . . . . ?
C72 C67 C68 C69 -0.5(7) . . . . ?
P6 C67 C68 C69 -179.7(4) . . . . ?
C67 C68 C69 C70 -0.4(8) . . . . ?
C68 C69 C70 C71 1.0(9) . . . . ?
C69 C70 C71 C72 -0.8(9) . . . . ?
C68 C67 C72 C71 0.7(8) . . . . ?
P6 C67 C72 C71 180.0(4) . . . . ?
C70 C71 C72 C67 -0.1(9) . . . . ?
C11 P5 C73 C78 -133.3(4) . . . . ?
C79 P5 C73 C78 114.5(4) . . . . ?
S5 P5 C73 C78 -5.5(4) . . . . ?
C11 P5 C73 C74 44.3(5) . . . . ?
C79 P5 C73 C74 -67.9(5) . . . . ?
S5 P5 C73 C74 172.1(4) . . . . ?
C78 C73 C74 C75 -0.4(8) . . . . ?
P5 C73 C74 C75 -178.0(4) . . . . ?
C73 C74 C75 C76 0.7(9) . . . . ?
C74 C75 C76 C77 -1.4(9) . . . . ?
C75 C76 C77 C78 1.7(9) . . . . ?
C74 C73 C78 C77 0.8(8) . . . . ?
P5 C73 C78 C77 178.4(4) . . . . ?
C76 C77 C78 C73 -1.4(8) . . . . ?
C11 P5 C79 C80 142.3(4) . . . . ?
C73 P5 C79 C80 -108.1(4) . . . . ?
S5 P5 C79 C80 11.7(4) . . . . ?
C11 P5 C79 C84 -36.2(4) . . . . ?
C73 P5 C79 C84 73.4(4) . . . . ?
S5 P5 C79 C84 -166.7(3) . . . . ?
C84 C79 C80 C81 0.7(7) . . . . ?
P5 C79 C80 C81 -177.8(4) . . . . ?
C79 C80 C81 C82 -1.2(9) . . . . ?
C80 C81 C82 C83 1.2(9) . . . . ?
C81 C82 C83 C84 -0.9(9) . . . . ?
C80 C79 C84 C83 -0.3(8) . . . . ?
P5 C79 C84 C83 178.2(4) . . . . ?
C82 C83 C84 C79 0.4(8) . . . . ?

#

_refine_diff_density_max         0.304
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.052
######### additional information out of the cif_od #######  
_audit_creation_date             2025-11-21
_cell_oxdiff_length_a            24.33403(14)
_cell_oxdiff_length_b            22.84715(10)
_cell_oxdiff_length_c            23.04829(10)
_cell_oxdiff_angle_alpha         90.0657(4)
_cell_oxdiff_angle_beta          98.1017(4)
_cell_oxdiff_angle_gamma         90.0296(4)
_cell_oxdiff_volume              12686.10(11)
_cell_oxdiff_measurement_reflns_used 133956
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-11 -5 11 0.0858
14 1 5 0.0725
6 -13 -6 0.0484
-14 -7 1 0.0819
-12 -6 -6 0.0646
-13 -2 -7 0.0725
-11 2 12 0.0596
-10 4 -10 0.0808
9 -10 -9 0.0593
-9 9 9 0.0287
2 -9 -12 0.0682
-6 -13 4 0.0780
-5 14 -2 0.0577
-15 5 3 0.0637
5 3 13 0.0769
15 -4 1 0.0711
16 -2 -3 0.0736
8 7 -12 0.0774
-1 -14 -3 0.0536
10 11 -5 0.0773

#

loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-10.7655 -5.4710 10.8011 -0.1591 -0.6672 -0.7277
13.9789 1.1142 4.9378 -0.4960 -0.2708 0.8250
6.3863 -12.7117 -5.5720 0.7497 -0.4581 0.4775
-13.7413 -7.2163 0.6984 0.4728 -0.2905 -0.8319
-11.9652 -5.9124 -6.0482 0.7340 0.0575 -0.6767
-12.7436 -1.5345 -6.9123 0.5974 0.3258 -0.7327
-11.3326 2.4402 11.5368 -0.5346 -0.2896 -0.7940
-9.6337 4.2783 -9.6538 0.4391 0.7188 -0.5391
9.0659 -9.5081 -8.7497 0.7337 -0.1763 0.6562
-9.1796 9.4432 8.7253 -0.7280 0.1750 -0.6629
2.1886 -8.5790 -12.1886 0.9644 0.0768 0.2529
-6.0850 -13.2323 4.3062 0.4450 -0.8177 -0.3651
-4.8835 13.9010 -1.7591 -0.4500 0.8280 -0.3345
-14.9891 4.6334 2.6898 -0.1292 0.2393 -0.9623
4.9263 2.8416 13.1222 -0.8608 -0.4684 0.1991
14.7447 -4.1571 1.3599 -0.0942 -0.3902 0.9159
15.6030 -1.8823 -3.4254 0.0377 -0.0710 0.9968
7.6508 6.9738 -11.9545 0.1957 0.8195 0.5386
-0.9708 -14.4881 -2.8803 0.7937 -0.6082 0.0082
10.4872 10.5487 -4.8149 -0.3635 0.6674 0.6500

#

_oxdiff_exptl_absorpt_empirical_full_min 0.776
_oxdiff_exptl_absorpt_empirical_full_max 1.499
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_environment      N~2~
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_reflns_av_sigmaI/netI    0.0341
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0140269000
_diffrn_orient_matrix_UB_12      -0.0437325000
_diffrn_orient_matrix_UB_13      -0.0508633000
_diffrn_orient_matrix_UB_21      -0.0079865000
_diffrn_orient_matrix_UB_22      0.0512208000
_diffrn_orient_matrix_UB_23      -0.0437851000
_diffrn_orient_matrix_UB_31      0.0618765000
_diffrn_orient_matrix_UB_32      -0.0032545000
_diffrn_orient_matrix_UB_33      -0.0073494000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -22.00   3.00   0.50    1.50    --  -47.03  19.00 114.00   50
  2  ω     37.00  71.00   0.50    1.50    --   47.03  19.00 114.00   68
  3  ω     78.00 103.00   0.50    1.50    --   47.03  19.00 114.00   50
  4  ω    -25.00  29.00   0.50    1.50    --   47.03 -19.00 -53.00  108
  5  ω   -135.00 -91.00   0.50    6.00    --  -91.75 -19.00 -53.00   88
  6  ω     93.00 153.00   0.50    6.00    --  105.91  19.00 114.00  120
  7  ω    -43.00 -17.00   0.50    1.50    --    6.00 127.00-148.52   52
  8  ω    -60.00 -35.00   0.50    1.50    --   14.00 166.00 -80.39   50
  9  ω    -12.00  14.00   0.50    1.50    --   18.00  98.00 109.09   52
 10  ω     -7.00  18.00   0.50    1.50    --   26.00  99.00 -22.80   50
 11  ω      1.00  26.00   0.50    1.50    --   34.00  98.00 122.78   50
 12  ω      7.00  32.00   0.50    1.50    --   38.00  94.00 -70.63   50
 13  ω     13.00  38.00   0.50    1.50    --   42.00  91.00  63.68   50
 14  ω     17.00  42.00   0.50    1.50    --   46.00  90.00 -16.33   50
 15  ω     17.00  42.00   0.50    1.50    --   46.00  90.00-122.27   50
 16  ω     17.00  42.00   0.50    1.50    --   46.00  90.00-145.06   50
 17  ω   -104.00 -57.00   0.50    1.50    --  -47.03 -19.00 -53.00   94
 18  ω    -69.00 -39.00   0.50    1.50    --  -47.03 -19.00  60.00   60
 19  ω    -85.00 -22.00   0.50    1.50    --  -47.03 125.00 150.00  126
 20  ω   -102.00 -74.00   0.50    1.50    --  -47.03 -19.00  60.00   56
 21  ω    -98.00 -36.00   0.50    1.50    --  -47.03 -19.00-150.00  124
 22  ω     36.00  93.00   0.50    1.50    --   47.03-125.00 150.00  114
 23  ω     53.00  84.00   0.50    1.50    --   47.03-125.00-150.00   62
 24  ω     90.00 116.00   0.50    1.50    --   50.00  77.00 168.59   52
 25  ω     27.00  59.00   0.50    1.50    --   50.00  77.00 168.59   64
 26  ω     29.00  75.00   0.50    1.50    --   50.00  75.00-167.33   92
 27  ω     32.00  64.00   0.50    1.50    --   54.00  75.00 123.07   64
 28  ω     37.00  63.00   0.50    1.50    --   58.00  76.00-140.43   52
 29  ω     75.00 108.00   0.50    1.50    --   58.00  75.00  82.50   66
 30  ω     35.00  81.00   0.50    1.50    --   58.00  77.00 -75.71   92
 31  ω     38.00  70.00   0.50    1.50    --   58.00  73.00 -12.49   64
 32  ω     35.00  60.00   0.50    1.50    --   58.00  77.00  57.36   50
 33  ω     35.00  61.00   0.50    1.50    --   58.00  77.00-178.74   52
 34  ω     36.00  66.00   0.50    1.50    --   58.00  75.00  82.50   60
 35  ω     37.00  63.00   0.50    1.50    --   58.00  74.00-101.42   52
 36  ω     93.00 120.00   0.50    1.50    --   62.00  75.00 -46.11   54
 37  ω     41.00  86.00   0.50    1.50    --   62.00  75.00 -46.11   90
 38  ω     40.00  65.00   0.50    1.50    --   62.00  76.00 156.28   50
 39  ω     39.00  64.00   0.50    1.50    --   62.00  77.00  27.29   50
 40  ω    -81.00 -47.00   0.50    1.50    --  -66.00 -69.00 -47.47   68
 41  ω    -80.00 -48.00   0.50    1.50    --  -66.00 -70.00 -20.56   64
 42  ω     47.00  73.00   0.50    1.50    --   70.00  77.00-157.80   52
 43  ω     48.00  79.00   0.50    1.50    --   70.00  77.00  95.90   62
 44  ω    119.00 144.00   0.50    1.50    --   74.00  77.00  69.30   50
 45  ω     52.00  78.00   0.50    1.50    --   74.00  77.00  69.30   52
 46  ω    -81.00 -52.00   0.50    6.00    --  -74.00 -75.00 159.89   58
 47  ω    -81.00 -53.00   0.50    6.00    --  -74.00 -72.00  27.81   56
 48  ω    -87.00 -57.00   0.50    6.00    --  -74.00 -65.00-134.73   60
 49  ω    -83.00 -57.00   0.50    6.00    --  -78.00 -74.00-141.08   52
 50  ω    -90.00 -59.00   0.50    6.00    --  -78.00 -73.00 172.37   62
 51  ω    -83.00 -57.00   0.50    6.00    --  -78.00 -72.00 -94.15   52
 52  ω    -82.00 -56.00   0.50    6.00    --  -78.00 -75.00 129.93   52
 53  ω    -82.00 -56.00   0.50    6.00    --  -78.00 -74.00  20.11   52
 54  ω    -90.00 -56.00   0.50    6.00    --  -78.00 -74.00 145.38   68
 55  ω    -96.00 -55.00   0.50    6.00    --  -78.00 -77.00 116.60   82
 56  ω    -84.00 -58.00   0.50    6.00    --  -78.00 -71.00 -17.14   52
 57  ω    -81.00 -56.00   0.50    6.00    --  -78.00 -75.00-123.61   50
 58  ω    -89.00 -61.00   0.50    6.00    --  -82.00 -72.00 -30.23   56
 59  ω    -87.00 -61.00   0.50    6.00    --  -82.00 -73.00-155.09   52
 60  ω   -145.00-119.00   0.50    6.00    --  -86.00 -74.00  89.13   52
 61  ω    -89.00 -63.00   0.50    6.00    --  -86.00 -76.00  64.94   52
 62  ω    -96.00 -64.00   0.50    6.00    --  -86.00 -75.00 -53.56   64
 63  ω    -91.00 -65.00   0.50    6.00    --  -86.00 -74.00  89.13   52
 64  ω   -160.00 -67.00   0.50    6.00    --  -90.00 -76.00 129.99  186
 65  ω   -161.00 -68.00   0.50    6.00    --  -90.00 -75.00-106.11  186
 66  ω   -162.00-131.00   0.50    6.00    --  -91.75 -77.00 -90.00   62
 67  ω   -144.00 -72.00   0.50    6.00    --  -91.75 -75.00 160.93  144
 68  ω   -135.00 -72.00   0.50    6.00    --  -91.75 -75.00 -26.18  126
 69  ω   -134.00 -70.00   0.50    6.00    --  -91.75 -77.00 120.00  128
 70  ω   -158.00 -74.00   0.50    6.00    --  -91.75 -74.00  67.21  168
 71  ω    -47.00 -20.00   0.50    6.00    --  -91.75  45.00-180.00   54
 72  ω   -150.00 -71.00   0.50    6.00    --  -91.75 -71.00 -44.41  158
 73  ω    -55.00 -28.00   0.50    6.00    --  -91.75  77.00-120.00   54
 74  ω   -142.00 -69.00   0.50    6.00    --  -91.75 -77.00  60.00  146
 75  ω    -98.00 -72.00   0.50    6.00    --  -91.75 -71.00  25.98   52
 76  ω    -96.00 -69.00   0.50    6.00    --  -91.75 -77.00-180.00   54
 77  ω   -155.00-110.00   0.50    6.00    --  -91.75 -77.00-180.00   90
 78  ω   -156.00 -72.00   0.50    6.00    --  -91.75 -75.00 -75.98  168
 79  ω    -99.00 -74.00   0.50    6.00    --  -91.75 -74.00  44.28   50
 80  ω    -94.00 -69.00   0.50    6.00    --  -91.75 -77.00  91.65   50
 81  ω    -68.00 -19.00   0.50    6.00    --  -91.75  61.00 -30.00   98
 82  ω   -106.00 -69.00   0.50    6.00    --  -91.75 -77.00-120.00   74
 83  ω   -143.00 -70.00   0.50    6.00    --  -91.75 -77.00 -60.00  146
 84  ω   -116.00 -72.00   0.50    6.00    --  -91.75 -71.00-141.97   88
 85  ω   -158.00-121.00   0.50    6.00    --  -91.75 -74.00  44.28   74
 86  ω    -47.00 -20.00   0.50    6.00    --  -91.75  45.00  30.00   54
 87  ω    -47.00 -21.00   0.50    6.00    --  -91.75  45.00 -90.00   52
 88  ω   -146.00-120.00   0.50    6.00    --  -91.75 -71.00-141.97   52
 89  ω   -163.00 -71.00   0.50    6.00    --  -91.75 -77.00-150.00  184
 90  ω    -84.00 -30.00   0.50    6.00    --  -91.75 125.00  60.00  108
 91  ω   -155.00 -71.00   0.50    6.00    --  -91.75 -71.00  14.85  168
 92  ω    -99.00 -70.00   0.50    6.00    --  -91.75  77.00-120.00   58
 93  ω    -97.00 -72.00   0.50    6.00    --  -91.75 -69.00 -19.32   50
 94  ω   -141.00 -71.00   0.50    6.00    --  -91.75 -72.00-170.94  140
 95  ω   -141.00-116.00   0.50    6.00    --  -91.75 -71.00   4.69   50
 96  ω   -101.00 -71.00   0.50    6.00    --  -91.75 -71.00   4.69   60
 97  ω   -159.00-133.00   0.50    6.00    --  -91.75 -69.00 -19.32   52
 98  ω    -94.00 -69.00   0.50    6.00    --  -91.75 -77.00 -90.00   50
 99  ω     36.00  73.00   0.50    6.00    --  105.91 -61.00-180.00   74
100  ω     38.00 111.00   0.50    6.00    --  105.91-125.00-180.00  146
101  ω     37.00 110.00   0.50    6.00    --  105.91-125.00 -60.00  146
102  ω     72.00 124.00   0.50    6.00    --  105.91-141.00  49.51  104
103  ω     82.00 112.00   0.50    6.00    --  105.91-125.00 -90.00   60
104  ω     36.00  74.00   0.50    6.00    --  105.91-125.00 -90.00   76
105  ω     81.00 111.00   0.50    6.00    --  105.91-125.00  90.00   60
106  ω     42.00  69.00   0.50    6.00    --  105.91 -61.00 150.00   54
107  ω     41.00  66.00   0.50    6.00    --  105.91-125.00  90.00   50
108  ω     34.00 106.00   0.50    6.00    --  105.91 -77.00   0.00  144
109  ω     42.00 103.00   0.50    6.00    --  105.91 -94.00 -30.00  122
110  ω     80.00 111.00   0.50    6.00    --  105.91-125.00 150.00   62
111  ω     46.00  72.00   0.50    6.00    --  105.91-125.00 150.00   52
112  ω     48.00  73.00   0.50    6.00    --  105.91 -61.00  30.00   50
113  ω     82.00 107.00   0.50    6.00    --  105.91-131.00 -18.55   50
114  ω     38.00  70.00   0.50    6.00    --  105.91-131.00 -18.55   64
;
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_theta     66.97
_reflns_odcompleteness_iscentric 1
_chemical_oxdiff_formula         'C121 H127 N2 O14 P6 S6 K6'
_chemical_oxdiff_usercomment     'vapor diffusion thf-hex'








