# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_sg6
_database_code_depnum_ccdc_archive 'CCDC 2114030'
loop_
_audit_author_name
_audit_author_address
'Julian Jacob Holstein'
;TU Dortmund University
Germany
;
_audit_update_record             
;
2021-10-05 deposited with the CCDC.	2022-08-24 downloaded from the CCDC.
;
_audit_creation_method           
;
FinalCif by Daniel Kratzert, Freiburg 2019,
https://github.com/dkratzert/FinalCif
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C40 H35 N3 S'
_chemical_formula_moiety         ?
_chemical_formula_weight         589.77
_chemical_melting_point          ?
_chemical_absolute_configuration ?
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/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'
'-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                   30.2629(9)
_cell_length_b                   7.1123(2)
_cell_length_c                   28.0446(8)
_cell_angle_alpha                90
_cell_angle_beta                 92.7290(10)
_cell_angle_gamma                90
_cell_volume                     6029.4(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9932
_cell_measurement_theta_min      3.155
_cell_measurement_theta_max      68.3445
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Dimethylsulfoxide (DMSO)'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_F_000             2496
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    1.208
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6396
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction:
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48
(2015) 3-10
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.889
_shelx_estimated_absorpt_T_max   0.942
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  'mirror optics'
_olex2_diffrn_ambient_temperature_device ?
_diffrn_radiation_probe          ?
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms 3.0'
_diffrn_source_voltage           50.0
_diffrn_source_current           1.1
_diffrn_detector                 HPAD
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            24489
_diffrn_reflns_av_unetI/netI     0.0245
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_theta_min         3.155
_diffrn_reflns_theta_max         66.577
_diffrn_reflns_theta_full        66.577
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             5298
_reflns_number_gt                4809
_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       'Bruker BIS V6.2.12/2019-08-12'
_computing_cell_refinement       'SAINT V8.40A'
_computing_data_reduction        'SAINT V8.40A'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0455P)²+4.3356P] 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_number_reflns         5298
_refine_ls_number_parameters     398
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0313
_refine_ls_wR_factor_ref         0.0862
_refine_ls_wR_factor_gt          0.0837
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.241
_refine_diff_density_min         -0.278
_refine_diff_density_rms         0.037
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_diffrn_ambient_temperature_device 'Oxford Cryostream 800'

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
S1_1 S 0.55376(2) 0.48164(4) 0.29278(2) 0.01887(10) Uani 1 1 d . . . . .
C2_1 C 0.59535(4) 0.55499(18) 0.25508(4) 0.0183(3) Uani 1 1 d . . . . .
C3_1 C 0.60523(4) 0.44099(18) 0.21701(4) 0.0190(3) Uani 1 1 d . . . . .
H3_1 H 0.5927 0.3187 0.2149 0.023 Uiso 1 1 calc R U . . .
C4_1 C 0.63320(4) 0.50051(18) 0.18145(4) 0.0201(3) Uani 1 1 d . . . . .
C5_1 C 0.64959(4) 0.6837(2) 0.18611(5) 0.0223(3) Uani 1 1 d . . . . .
H5_1 H 0.6669 0.7330 0.1617 0.027 Uiso 1 1 calc R U . . .
C6_1 C 0.64146(4) 0.79593(19) 0.22520(5) 0.0216(3) Uani 1 1 d . . . . .
H6_1 H 0.6540 0.9183 0.2272 0.026 Uiso 1 1 calc R U . . .
C7_1 C 0.61515(4) 0.73317(18) 0.26188(4) 0.0189(3) Uani 1 1 d . . . . .
N8_1 N 0.60730(3) 0.84049(15) 0.30274(4) 0.0197(2) Uani 1 1 d . . . . .
C9_1 C 0.59776(4) 0.75252(18) 0.34641(4) 0.0187(3) Uani 1 1 d . . . . .
C10_1 C 0.60912(4) 0.83352(19) 0.39095(5) 0.0217(3) Uani 1 1 d . . . . .
H10_1 H 0.6241 0.9509 0.3922 0.026 Uiso 1 1 calc R U . . .
C11_1 C 0.59884(4) 0.74520(19) 0.43324(5) 0.0212(3) Uani 1 1 d . . . . .
H11_1 H 0.6064 0.8052 0.4628 0.025 Uiso 1 1 calc R U . . .
C12_1 C 0.57777(4) 0.57090(18) 0.43342(4) 0.0187(3) Uani 1 1 d . . . . .
C13_1 C 0.56637(4) 0.48975(18) 0.38901(4) 0.0180(3) Uani 1 1 d . . . . .
H13_1 H 0.5521 0.3707 0.3878 0.022 Uiso 1 1 calc R U . . .
C14_1 C 0.57546(4) 0.57989(18) 0.34684(4) 0.0179(3) Uani 1 1 d . . . . .
C15_1 C 0.64411(4) 0.37426(19) 0.14150(4) 0.0208(3) Uani 1 1 d . . . . .
C16_1 C 0.68117(4) 0.4067(2) 0.11434(5) 0.0232(3) Uani 1 1 d . . . . .
H16_1 H 0.6992 0.5135 0.1212 0.028 Uiso 1 1 calc R U . . .
C17_1 C 0.69204(4) 0.2871(2) 0.07775(5) 0.0235(3) Uani 1 1 d . . . . .
H17_1 H 0.7171 0.3145 0.0598 0.028 Uiso 1 1 calc R U . . .
C18_1 C 0.66689(4) 0.12722(19) 0.06674(4) 0.0215(3) Uani 1 1 d . . . . .
C19_1 C 0.62992(4) 0.0941(2) 0.09377(5) 0.0236(3) Uani 1 1 d . . . . .
H19_1 H 0.6121 -0.0136 0.0871 0.028 Uiso 1 1 calc R U . . .
C20_1 C 0.61880(4) 0.2146(2) 0.12993(5) 0.0240(3) Uani 1 1 d . . . . .
H20_1 H 0.5934 0.1885 0.1474 0.029 Uiso 1 1 calc R U . . .
C21_1 C 0.67892(4) -0.0073(2) 0.02905(5) 0.0224(3) Uani 1 1 d . . . . .
C22_1 C 0.69967(5) 0.0521(2) -0.01203(5) 0.0266(3) Uani 1 1 d . . . . .
H22_1 H 0.7059 0.1825 -0.0149 0.032 Uiso 1 1 calc R U . . .
N23_1 N 0.71138(4) -0.06089(19) -0.04741(4) 0.0317(3) Uani 1 1 d . . . . .
C24_1 C 0.70203(5) -0.2442(2) -0.04286(5) 0.0312(3) Uani 1 1 d . . . . .
H24_1 H 0.7102 -0.3275 -0.0674 0.037 Uiso 1 1 calc R U . . .
C25_1 C 0.68105(5) -0.3182(2) -0.00433(5) 0.0296(3) Uani 1 1 d . . . . .
H25_1 H 0.6746 -0.4487 -0.0028 0.036 Uiso 1 1 calc R U . . .
C26_1 C 0.66956(5) -0.1988(2) 0.03204(5) 0.0264(3) Uani 1 1 d . . . . .
H26_1 H 0.6553 -0.2472 0.0589 0.032 Uiso 1 1 calc R U . . .
C27_1 C 0.56651(4) 0.47187(18) 0.47777(4) 0.0182(3) Uani 1 1 d . . . . .
C28_1 C 0.56428(4) 0.27535(18) 0.47880(4) 0.0191(3) Uani 1 1 d . . . . .
H28_1 H 0.5716 0.2056 0.4514 0.023 Uiso 1 1 calc R U . . .
C29_1 C 0.55164(4) 0.18097(18) 0.51902(4) 0.0196(3) Uani 1 1 d . . . . .
H29_1 H 0.5501 0.0476 0.5185 0.024 Uiso 1 1 calc R U . . .
C30_1 C 0.54106(4) 0.27719(18) 0.56063(4) 0.0175(3) Uani 1 1 d . . . . .
C31_1 C 0.54438(4) 0.47355(18) 0.55999(5) 0.0196(3) Uani 1 1 d . . . . .
H31_1 H 0.5380 0.5431 0.5878 0.024 Uiso 1 1 calc R U . . .
C32_1 C 0.55681(4) 0.56819(19) 0.51954(5) 0.0209(3) Uani 1 1 d . . . . .
H32_1 H 0.5588 0.7015 0.5202 0.025 Uiso 1 1 calc R U . . .
C33_1 C 0.52767(4) 0.17348(18) 0.60342(4) 0.0170(3) Uani 1 1 d . . . . .
C34_1 C 0.50740(5) -0.00236(19) 0.59938(5) 0.0238(3) Uani 1 1 d . . . . .
H34_1 H 0.5017 -0.0511 0.5682 0.029 Uiso 1 1 calc R U . . .
N35_1 N 0.49539(4) -0.10734(17) 0.63608(4) 0.0288(3) Uani 1 1 d . . . . .
C36_1 C 0.50344(4) -0.0370(2) 0.67994(5) 0.0236(3) Uani 1 1 d . . . . .
H36_1 H 0.4953 -0.1096 0.7066 0.028 Uiso 1 1 calc R U . . .
C37_1 C 0.52299(4) 0.1355(2) 0.68823(5) 0.0224(3) Uani 1 1 d . . . . .
H37_1 H 0.5280 0.1807 0.7199 0.027 Uiso 1 1 calc R U . . .
C38_1 C 0.53517(4) 0.24224(19) 0.64963(5) 0.0212(3) Uani 1 1 d . . . . .
H38_1 H 0.5486 0.3618 0.6547 0.025 Uiso 1 1 calc R U . . .
C39_1 C 0.62283(4) 1.03611(18) 0.30468(5) 0.0209(3) Uani 1 1 d . . . . .
H39A_1 H 0.6055 1.1051 0.3281 0.025 Uiso 1 1 calc R U . . .
H39B_1 H 0.6164 1.0945 0.2731 0.025 Uiso 1 1 calc R U . . .
C40_1 C 0.67216(4) 1.06259(18) 0.31811(5) 0.0210(3) Uani 1 1 d . . . . .
H40A_1 H 0.6791 1.0055 0.3498 0.025 Uiso 1 1 calc R U . . .
H40B_1 H 0.6899 0.9970 0.2945 0.025 Uiso 1 1 calc R U . . .
C41_1 C 0.68468(4) 1.27061(18) 0.31955(5) 0.0224(3) Uani 1 1 d . . . . .
H41A_1 H 0.6668 1.3361 0.3431 0.027 Uiso 1 1 calc R U . . .
H41B_1 H 0.6778 1.3275 0.2878 0.027 Uiso 1 1 calc R U . . .
C42_1 C 0.73376(4) 1.29823(19) 0.33302(5) 0.0219(3) Uani 1 1 d . . . . .
H42A_1 H 0.7409 1.2297 0.3631 0.026 Uiso 1 1 calc R U . . .
H42B_1 H 0.7513 1.2411 0.3079 0.026 Uiso 1 1 calc R U . . .
C43_1 C 0.74795(5) 1.5031(2) 0.33949(5) 0.0274(3) Uani 1 1 d . . . . .
H43A_1 H 0.7290 1.5631 0.3630 0.033 Uiso 1 1 calc R U . . .
H43B_1 H 0.7788 1.5063 0.3528 0.033 Uiso 1 1 calc R U . . .
C44_1 C 0.74511(5) 1.6163(2) 0.29395(6) 0.0345(3) Uani 1 1 d . . . . .
H44A_1 H 0.7623 1.5539 0.2698 0.052 Uiso 1 1 calc R U . . .
H44B_1 H 0.7571 1.7425 0.3001 0.052 Uiso 1 1 calc R U . . .
H44C_1 H 0.7141 1.6260 0.2824 0.052 Uiso 1 1 calc R U . . .


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
S1_1 C2_1 1.7609(12) . ?
S1_1 C14_1 1.7672(13) . ?
C2_1 C3_1 1.3846(18) . ?
C2_1 C7_1 1.4109(18) . ?
C3_1 C4_1 1.4037(18) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.3979(19) . ?
C4_1 C15_1 1.4853(19) . ?
C5_1 C6_1 1.3874(19) . ?
C5_1 H5_1 0.9500 . ?
C6_1 C7_1 1.4036(18) . ?
C6_1 H6_1 0.9500 . ?
C7_1 N8_1 1.4064(17) . ?
N8_1 C9_1 1.4170(16) . ?
N8_1 C39_1 1.4688(16) . ?
C9_1 C14_1 1.4015(18) . ?
C9_1 C10_1 1.4036(18) . ?
C10_1 C11_1 1.3903(18) . ?
C10_1 H10_1 0.9500 . ?
C11_1 C12_1 1.3941(18) . ?
C11_1 H11_1 0.9500 . ?
C12_1 C13_1 1.4010(18) . ?
C12_1 C27_1 1.4829(17) . ?
C13_1 C14_1 1.3842(18) . ?
C13_1 H13_1 0.9500 . ?
C15_1 C20_1 1.3991(19) . ?
C15_1 C16_1 1.4045(18) . ?
C16_1 C17_1 1.3844(19) . ?
C16_1 H16_1 0.9500 . ?
C17_1 C18_1 1.395(2) . ?
C17_1 H17_1 0.9500 . ?
C18_1 C19_1 1.4010(18) . ?
C18_1 C21_1 1.4839(19) . ?
C19_1 C20_1 1.382(2) . ?
C19_1 H19_1 0.9500 . ?
C20_1 H20_1 0.9500 . ?
C21_1 C26_1 1.395(2) . ?
C21_1 C22_1 1.4033(19) . ?
C22_1 N23_1 1.3378(19) . ?
C22_1 H22_1 0.9500 . ?
N23_1 C24_1 1.341(2) . ?
C24_1 C25_1 1.383(2) . ?
C24_1 H24_1 0.9500 . ?
C25_1 C26_1 1.384(2) . ?
C25_1 H25_1 0.9500 . ?
C26_1 H26_1 0.9500 . ?
C27_1 C28_1 1.3998(18) . ?
C27_1 C32_1 1.4004(18) . ?
C28_1 C29_1 1.3820(18) . ?
C28_1 H28_1 0.9500 . ?
C29_1 C30_1 1.4030(18) . ?
C29_1 H29_1 0.9500 . ?
C30_1 C31_1 1.4004(18) . ?
C30_1 C33_1 1.4814(17) . ?
C31_1 C32_1 1.3863(18) . ?
C31_1 H31_1 0.9500 . ?
C32_1 H32_1 0.9500 . ?
C33_1 C38_1 1.3937(17) . ?
C33_1 C34_1 1.3952(18) . ?
C34_1 N35_1 1.3357(18) . ?
C34_1 H34_1 0.9500 . ?
N35_1 C36_1 1.3394(18) . ?
C36_1 C37_1 1.3774(19) . ?
C36_1 H36_1 0.9500 . ?
C37_1 C38_1 1.3862(19) . ?
C37_1 H37_1 0.9500 . ?
C38_1 H38_1 0.9500 . ?
C39_1 C40_1 1.5337(18) . ?
C39_1 H39A_1 0.9900 . ?
C39_1 H39B_1 0.9900 . ?
C40_1 C41_1 1.5273(18) . ?
C40_1 H40A_1 0.9900 . ?
C40_1 H40B_1 0.9900 . ?
C41_1 C42_1 1.5277(17) . ?
C41_1 H41A_1 0.9900 . ?
C41_1 H41B_1 0.9900 . ?
C42_1 C43_1 1.5275(19) . ?
C42_1 H42A_1 0.9900 . ?
C42_1 H42B_1 0.9900 . ?
C43_1 C44_1 1.509(2) . ?
C43_1 H43A_1 0.9900 . ?
C43_1 H43B_1 0.9900 . ?
C44_1 H44A_1 0.9800 . ?
C44_1 H44B_1 0.9800 . ?
C44_1 H44C_1 0.9800 . ?

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
C2_1 S1_1 C14_1 98.69(6) . . ?
C3_1 C2_1 C7_1 121.63(11) . . ?
C3_1 C2_1 S1_1 118.44(10) . . ?
C7_1 C2_1 S1_1 119.73(10) . . ?
C2_1 C3_1 C4_1 122.06(12) . . ?
C2_1 C3_1 H3_1 119.0 . . ?
C4_1 C3_1 H3_1 119.0 . . ?
C5_1 C4_1 C3_1 115.97(12) . . ?
C5_1 C4_1 C15_1 122.91(12) . . ?
C3_1 C4_1 C15_1 121.12(12) . . ?
C6_1 C5_1 C4_1 122.32(12) . . ?
C6_1 C5_1 H5_1 118.8 . . ?
C4_1 C5_1 H5_1 118.8 . . ?
C5_1 C6_1 C7_1 121.62(12) . . ?
C5_1 C6_1 H6_1 119.2 . . ?
C7_1 C6_1 H6_1 119.2 . . ?
C6_1 C7_1 N8_1 123.26(12) . . ?
C6_1 C7_1 C2_1 116.02(12) . . ?
N8_1 C7_1 C2_1 120.70(11) . . ?
C7_1 N8_1 C9_1 120.91(10) . . ?
C7_1 N8_1 C39_1 118.55(10) . . ?
C9_1 N8_1 C39_1 117.67(10) . . ?
C14_1 C9_1 C10_1 116.71(11) . . ?
C14_1 C9_1 N8_1 120.82(11) . . ?
C10_1 C9_1 N8_1 122.45(11) . . ?
C11_1 C10_1 C9_1 121.23(12) . . ?
C11_1 C10_1 H10_1 119.4 . . ?
C9_1 C10_1 H10_1 119.4 . . ?
C10_1 C11_1 C12_1 121.73(12) . . ?
C10_1 C11_1 H11_1 119.1 . . ?
C12_1 C11_1 H11_1 119.1 . . ?
C11_1 C12_1 C13_1 117.15(11) . . ?
C11_1 C12_1 C27_1 123.29(11) . . ?
C13_1 C12_1 C27_1 119.55(11) . . ?
C14_1 C13_1 C12_1 121.21(12) . . ?
C14_1 C13_1 H13_1 119.4 . . ?
C12_1 C13_1 H13_1 119.4 . . ?
C13_1 C14_1 C9_1 121.91(12) . . ?
C13_1 C14_1 S1_1 117.97(10) . . ?
C9_1 C14_1 S1_1 119.89(9) . . ?
C20_1 C15_1 C16_1 116.76(12) . . ?
C20_1 C15_1 C4_1 121.77(11) . . ?
C16_1 C15_1 C4_1 121.44(12) . . ?
C17_1 C16_1 C15_1 121.66(13) . . ?
C17_1 C16_1 H16_1 119.2 . . ?
C15_1 C16_1 H16_1 119.2 . . ?
C16_1 C17_1 C18_1 121.25(12) . . ?
C16_1 C17_1 H17_1 119.4 . . ?
C18_1 C17_1 H17_1 119.4 . . ?
C17_1 C18_1 C19_1 117.31(12) . . ?
C17_1 C18_1 C21_1 122.26(12) . . ?
C19_1 C18_1 C21_1 120.40(12) . . ?
C20_1 C19_1 C18_1 121.42(13) . . ?
C20_1 C19_1 H19_1 119.3 . . ?
C18_1 C19_1 H19_1 119.3 . . ?
C19_1 C20_1 C15_1 121.60(12) . . ?
C19_1 C20_1 H20_1 119.2 . . ?
C15_1 C20_1 H20_1 119.2 . . ?
C26_1 C21_1 C22_1 116.34(13) . . ?
C26_1 C21_1 C18_1 121.98(12) . . ?
C22_1 C21_1 C18_1 121.67(13) . . ?
N23_1 C22_1 C21_1 124.92(14) . . ?
N23_1 C22_1 H22_1 117.5 . . ?
C21_1 C22_1 H22_1 117.5 . . ?
C22_1 N23_1 C24_1 116.67(13) . . ?
N23_1 C24_1 C25_1 123.43(14) . . ?
N23_1 C24_1 H24_1 118.3 . . ?
C25_1 C24_1 H24_1 118.3 . . ?
C24_1 C25_1 C26_1 118.90(14) . . ?
C24_1 C25_1 H25_1 120.5 . . ?
C26_1 C25_1 H25_1 120.5 . . ?
C25_1 C26_1 C21_1 119.72(13) . . ?
C25_1 C26_1 H26_1 120.1 . . ?
C21_1 C26_1 H26_1 120.1 . . ?
C28_1 C27_1 C32_1 117.31(12) . . ?
C28_1 C27_1 C12_1 120.33(11) . . ?
C32_1 C27_1 C12_1 122.35(11) . . ?
C29_1 C28_1 C27_1 121.16(12) . . ?
C29_1 C28_1 H28_1 119.4 . . ?
C27_1 C28_1 H28_1 119.4 . . ?
C28_1 C29_1 C30_1 121.66(12) . . ?
C28_1 C29_1 H29_1 119.2 . . ?
C30_1 C29_1 H29_1 119.2 . . ?
C31_1 C30_1 C29_1 117.16(12) . . ?
C31_1 C30_1 C33_1 121.97(11) . . ?
C29_1 C30_1 C33_1 120.86(11) . . ?
C32_1 C31_1 C30_1 121.14(12) . . ?
C32_1 C31_1 H31_1 119.4 . . ?
C30_1 C31_1 H31_1 119.4 . . ?
C31_1 C32_1 C27_1 121.53(12) . . ?
C31_1 C32_1 H32_1 119.2 . . ?
C27_1 C32_1 H32_1 119.2 . . ?
C38_1 C33_1 C34_1 116.20(12) . . ?
C38_1 C33_1 C30_1 122.67(11) . . ?
C34_1 C33_1 C30_1 121.11(11) . . ?
N35_1 C34_1 C33_1 124.98(12) . . ?
N35_1 C34_1 H34_1 117.5 . . ?
C33_1 C34_1 H34_1 117.5 . . ?
C34_1 N35_1 C36_1 117.04(12) . . ?
N35_1 C36_1 C37_1 123.06(12) . . ?
N35_1 C36_1 H36_1 118.5 . . ?
C37_1 C36_1 H36_1 118.5 . . ?
C36_1 C37_1 C38_1 118.96(12) . . ?
C36_1 C37_1 H37_1 120.5 . . ?
C38_1 C37_1 H37_1 120.5 . . ?
C37_1 C38_1 C33_1 119.76(12) . . ?
C37_1 C38_1 H38_1 120.1 . . ?
C33_1 C38_1 H38_1 120.1 . . ?
N8_1 C39_1 C40_1 115.56(10) . . ?
N8_1 C39_1 H39A_1 108.4 . . ?
C40_1 C39_1 H39A_1 108.4 . . ?
N8_1 C39_1 H39B_1 108.4 . . ?
C40_1 C39_1 H39B_1 108.4 . . ?
H39A_1 C39_1 H39B_1 107.5 . . ?
C41_1 C40_1 C39_1 111.27(10) . . ?
C41_1 C40_1 H40A_1 109.4 . . ?
C39_1 C40_1 H40A_1 109.4 . . ?
C41_1 C40_1 H40B_1 109.4 . . ?
C39_1 C40_1 H40B_1 109.4 . . ?
H40A_1 C40_1 H40B_1 108.0 . . ?
C40_1 C41_1 C42_1 111.60(11) . . ?
C40_1 C41_1 H41A_1 109.3 . . ?
C42_1 C41_1 H41A_1 109.3 . . ?
C40_1 C41_1 H41B_1 109.3 . . ?
C42_1 C41_1 H41B_1 109.3 . . ?
H41A_1 C41_1 H41B_1 108.0 . . ?
C43_1 C42_1 C41_1 114.62(11) . . ?
C43_1 C42_1 H42A_1 108.6 . . ?
C41_1 C42_1 H42A_1 108.6 . . ?
C43_1 C42_1 H42B_1 108.6 . . ?
C41_1 C42_1 H42B_1 108.6 . . ?
H42A_1 C42_1 H42B_1 107.6 . . ?
C44_1 C43_1 C42_1 113.83(12) . . ?
C44_1 C43_1 H43A_1 108.8 . . ?
C42_1 C43_1 H43A_1 108.8 . . ?
C44_1 C43_1 H43B_1 108.8 . . ?
C42_1 C43_1 H43B_1 108.8 . . ?
H43A_1 C43_1 H43B_1 107.7 . . ?
C43_1 C44_1 H44A_1 109.5 . . ?
C43_1 C44_1 H44B_1 109.5 . . ?
H44A_1 C44_1 H44B_1 109.5 . . ?
C43_1 C44_1 H44C_1 109.5 . . ?
H44A_1 C44_1 H44C_1 109.5 . . ?
H44B_1 C44_1 H44C_1 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C14_1 S1_1 C2_1 C3_1 147.88(10) . . . . ?
C14_1 S1_1 C2_1 C7_1 -37.16(11) . . . . ?
C7_1 C2_1 C3_1 C4_1 -4.12(19) . . . . ?
S1_1 C2_1 C3_1 C4_1 170.74(10) . . . . ?
C2_1 C3_1 C4_1 C5_1 -1.60(18) . . . . ?
C2_1 C3_1 C4_1 C15_1 178.65(11) . . . . ?
C3_1 C4_1 C5_1 C6_1 4.50(18) . . . . ?
C15_1 C4_1 C5_1 C6_1 -175.76(12) . . . . ?
C4_1 C5_1 C6_1 C7_1 -1.8(2) . . . . ?
C5_1 C6_1 C7_1 N8_1 177.95(12) . . . . ?
C5_1 C6_1 C7_1 C2_1 -3.87(18) . . . . ?
C3_1 C2_1 C7_1 C6_1 6.73(17) . . . . ?
S1_1 C2_1 C7_1 C6_1 -168.07(9) . . . . ?
C3_1 C2_1 C7_1 N8_1 -175.04(11) . . . . ?
S1_1 C2_1 C7_1 N8_1 10.16(16) . . . . ?
C6_1 C7_1 N8_1 C9_1 -152.81(12) . . . . ?
C2_1 C7_1 N8_1 C9_1 29.09(17) . . . . ?
C6_1 C7_1 N8_1 C39_1 7.57(17) . . . . ?
C2_1 C7_1 N8_1 C39_1 -170.53(11) . . . . ?
C7_1 N8_1 C9_1 C14_1 -31.02(17) . . . . ?
C39_1 N8_1 C9_1 C14_1 168.43(11) . . . . ?
C7_1 N8_1 C9_1 C10_1 150.25(12) . . . . ?
C39_1 N8_1 C9_1 C10_1 -10.30(17) . . . . ?
C14_1 C9_1 C10_1 C11_1 0.37(18) . . . . ?
N8_1 C9_1 C10_1 C11_1 179.15(12) . . . . ?
C9_1 C10_1 C11_1 C12_1 1.5(2) . . . . ?
C10_1 C11_1 C12_1 C13_1 -1.46(18) . . . . ?
C10_1 C11_1 C12_1 C27_1 179.64(12) . . . . ?
C11_1 C12_1 C13_1 C14_1 -0.39(18) . . . . ?
C27_1 C12_1 C13_1 C14_1 178.56(11) . . . . ?
C12_1 C13_1 C14_1 C9_1 2.29(19) . . . . ?
C12_1 C13_1 C14_1 S1_1 -172.17(10) . . . . ?
C10_1 C9_1 C14_1 C13_1 -2.23(18) . . . . ?
N8_1 C9_1 C14_1 C13_1 178.98(11) . . . . ?
C10_1 C9_1 C14_1 S1_1 172.13(9) . . . . ?
N8_1 C9_1 C14_1 S1_1 -6.67(16) . . . . ?
C2_1 S1_1 C14_1 C13_1 -150.00(10) . . . . ?
C2_1 S1_1 C14_1 C9_1 35.43(11) . . . . ?
C5_1 C4_1 C15_1 C20_1 -162.25(12) . . . . ?
C3_1 C4_1 C15_1 C20_1 17.47(18) . . . . ?
C5_1 C4_1 C15_1 C16_1 19.58(19) . . . . ?
C3_1 C4_1 C15_1 C16_1 -160.70(12) . . . . ?
C20_1 C15_1 C16_1 C17_1 0.28(19) . . . . ?
C4_1 C15_1 C16_1 C17_1 178.54(12) . . . . ?
C15_1 C16_1 C17_1 C18_1 -0.9(2) . . . . ?
C16_1 C17_1 C18_1 C19_1 0.82(19) . . . . ?
C16_1 C17_1 C18_1 C21_1 -177.40(12) . . . . ?
C17_1 C18_1 C19_1 C20_1 -0.09(19) . . . . ?
C21_1 C18_1 C19_1 C20_1 178.18(12) . . . . ?
C18_1 C19_1 C20_1 C15_1 -0.6(2) . . . . ?
C16_1 C15_1 C20_1 C19_1 0.46(19) . . . . ?
C4_1 C15_1 C20_1 C19_1 -177.79(12) . . . . ?
C17_1 C18_1 C21_1 C26_1 148.36(13) . . . . ?
C19_1 C18_1 C21_1 C26_1 -29.81(19) . . . . ?
C17_1 C18_1 C21_1 C22_1 -32.82(19) . . . . ?
C19_1 C18_1 C21_1 C22_1 149.00(13) . . . . ?
C26_1 C21_1 C22_1 N23_1 -1.0(2) . . . . ?
C18_1 C21_1 C22_1 N23_1 -179.91(13) . . . . ?
C21_1 C22_1 N23_1 C24_1 0.6(2) . . . . ?
C22_1 N23_1 C24_1 C25_1 0.5(2) . . . . ?
N23_1 C24_1 C25_1 C26_1 -1.1(2) . . . . ?
C24_1 C25_1 C26_1 C21_1 0.5(2) . . . . ?
C22_1 C21_1 C26_1 C25_1 0.44(19) . . . . ?
C18_1 C21_1 C26_1 C25_1 179.32(12) . . . . ?
C11_1 C12_1 C27_1 C28_1 -151.39(13) . . . . ?
C13_1 C12_1 C27_1 C28_1 29.73(18) . . . . ?
C11_1 C12_1 C27_1 C32_1 30.04(19) . . . . ?
C13_1 C12_1 C27_1 C32_1 -148.84(13) . . . . ?
C32_1 C27_1 C28_1 C29_1 1.99(19) . . . . ?
C12_1 C27_1 C28_1 C29_1 -176.65(11) . . . . ?
C27_1 C28_1 C29_1 C30_1 -0.82(19) . . . . ?
C28_1 C29_1 C30_1 C31_1 -0.80(18) . . . . ?
C28_1 C29_1 C30_1 C33_1 -179.86(11) . . . . ?
C29_1 C30_1 C31_1 C32_1 1.19(19) . . . . ?
C33_1 C30_1 C31_1 C32_1 -179.76(11) . . . . ?
C30_1 C31_1 C32_1 C27_1 0.0(2) . . . . ?
C28_1 C27_1 C32_1 C31_1 -1.60(19) . . . . ?
C12_1 C27_1 C32_1 C31_1 177.01(12) . . . . ?
C31_1 C30_1 C33_1 C38_1 -27.65(18) . . . . ?
C29_1 C30_1 C33_1 C38_1 151.37(12) . . . . ?
C31_1 C30_1 C33_1 C34_1 153.66(13) . . . . ?
C29_1 C30_1 C33_1 C34_1 -27.32(17) . . . . ?
C38_1 C33_1 C34_1 N35_1 -0.7(2) . . . . ?
C30_1 C33_1 C34_1 N35_1 178.11(13) . . . . ?
C33_1 C34_1 N35_1 C36_1 0.2(2) . . . . ?
C34_1 N35_1 C36_1 C37_1 0.3(2) . . . . ?
N35_1 C36_1 C37_1 C38_1 -0.2(2) . . . . ?
C36_1 C37_1 C38_1 C33_1 -0.26(19) . . . . ?
C34_1 C33_1 C38_1 C37_1 0.66(18) . . . . ?
C30_1 C33_1 C38_1 C37_1 -178.09(11) . . . . ?
C7_1 N8_1 C39_1 C40_1 -79.84(14) . . . . ?
C9_1 N8_1 C39_1 C40_1 81.18(14) . . . . ?
N8_1 C39_1 C40_1 C41_1 -179.45(11) . . . . ?
C39_1 C40_1 C41_1 C42_1 179.86(11) . . . . ?
C40_1 C41_1 C42_1 C43_1 -174.87(11) . . . . ?
C41_1 C42_1 C43_1 C44_1 -67.02(16) . . . . ?

####################################################################### 
# 
# 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_sg88y_8_sq
_database_code_depnum_ccdc_archive 'CCDC 2114031'
loop_
_audit_author_name
_audit_author_address
'Julian Jacob Holstein'
;TU Dortmund University
Germany
;
_audit_update_record             
;
2021-10-05 deposited with the CCDC.	2022-08-24 downloaded from the CCDC.
;
_audit_creation_method           
;
FinalCif by Daniel Kratzert, Freiburg 2019,
https://github.com/dkratzert/FinalCif
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C401 H382 N24 O46 Pd4 S30'
_chemical_formula_moiety         ?
_chemical_formula_weight         7660.68
_chemical_melting_point          ?
_chemical_absolute_configuration ?
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_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'

_cell_length_a                   25.695(5)
_cell_length_b                   29.288(6)
_cell_length_c                   31.703(6)
_cell_angle_alpha                99.01(3)
_cell_angle_beta                 104.56(3)
_cell_angle_gamma                93.98(3)
_cell_volume                     22659(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    80(2)
_cell_measurement_reflns_used    112436
_cell_measurement_theta_min      0.654
_cell_measurement_theta_max      26.985
_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_recrystallization_method 
'Slow diffusion of 1,4 dioxane into DMSO solution of complex.'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.123
_exptl_crystal_F_000             7976
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.001
_exptl_absorpt_coefficient_mu    0.322
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.924
_shelx_estimated_absorpt_T_max   1.000
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      80(2)
_diffrn_ambient_environment      ?
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6888
_diffrn_radiation_monochromator  
'double crystal monochromator (Si-111 and Si-113 reflections)'
_olex2_diffrn_ambient_temperature_device ?
_diffrn_radiation_probe          ?
_diffrn_source                   'P11@PETRA III, DESY, Hamburg, Germany'
_diffrn_source_type              ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_detector                 ?
_diffrn_detector_type            ?
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device       ?
_diffrn_measurement_device_type  
;
Pilatus 6M fast, High Precision 1-Axis Goniostat with Staübli sample changing
robot
;
_diffrn_measurement_method       '360° π scan'
_diffrn_measurement_specimen_support ?
_diffrn_reflns_number            333794
_diffrn_reflns_av_unetI/netI     0.0525
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_theta_min         0.654
_diffrn_reflns_theta_max         26.985
_diffrn_reflns_theta_full        24.411
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       40
_diffrn_measured_fraction_theta_max 0.918
_diffrn_measured_fraction_theta_full 0.933
_diffrn_reflns_Laue_measured_fraction_max 0.918
_diffrn_reflns_Laue_measured_fraction_full 0.933
_diffrn_reflns_point_group_measured_fraction_max 0.918
_diffrn_reflns_point_group_measured_fraction_full 0.933
_reflns_number_total             99649
_reflns_number_gt                64869
_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.
 
 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.
;
_computing_data_collection       'costum designed P11 GUI'
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_structure_solution    'SHELXT (G. Sheldrick)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²-0.0400P] 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_number_reflns         99649
_refine_ls_number_parameters     4833
_refine_ls_number_restraints     12500
_refine_ls_R_factor_all          0.1275
_refine_ls_R_factor_gt           0.1010
_refine_ls_wR_factor_ref         0.3427
_refine_ls_wR_factor_gt          0.3164
_refine_ls_goodness_of_fit_ref   1.288
_refine_ls_restrained_S_all      1.332
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         3.292
_refine_diff_density_min         -1.619
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0032 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0032 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1202 0.1179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -1.0621 0.9682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_vrf_PLAT029_sg88y_8_sq          
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.933 Why?  
RESPONSE: To achieve the highest possible resolution, the measurement has been
performed at the macromolecular beamline P11@DESY, which is equipped single
axis goniometer. Based on the given orientation of the crystal in the loop it
was not possible to reach higher completeness in triclinic spacegroup P-1 in a
single 360\^A\% phi scan.  
;
_vrf_PLAT260_sg88y_8_sq          
;
PROBLEM: Large Average Ueq of Residue Including     S2_28      0.305 Check 
RESPONSE: Structural flexibility in this supramolecular assembly is quite
high, especially for highly volatile and co-crystallized Dimethsulfoxide 
solvent molecule (DMSO) in residue 28. 
Great care has therefore been taken during
structural modelling and the final model was verified using the experimentally
observed electron density, which supports the constructed model including
this highly flexible solvent residue. 
;
_vrf_PLAT993_sg88y_8_sq          
;
PROBLEM: No .bodd Include File with BEDE & LONE records .          ! Note  
RESPONSE: The low quality and diffraction power and of this supramolecular
crystal does not allow for the experimental observation of hydrogen atoms or
aspherical electron deformation. Therefore the IAM scattering factors are
considered to be sufficient in this structure refinement.
;

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
Pd1_1 Pd 1.27402(2) 1.24044(2) 0.94556(2) 0.04348(9) Uani 1 1 d . . . . .
Pd2_1 Pd 0.72468(2) 0.75900(2) 0.55265(2) 0.04416(9) Uani 1 1 d . . . . .
Pd3_2 Pd 0.27290(2) 0.54075(2) 0.03078(2) 0.04182(9) Uani 1 1 d . . . . .
Pd4_2 Pd -0.27681(2) 0.45942(2) -0.53834(2) 0.04084(9) Uani 1 1 d . . . . .
S1_3 S 1.18838(7) 0.92400(5) 0.65188(5) 0.0769(4) Uani 1 1 d D U . . .
N8_3 N 1.23073(18) 0.93751(18) 0.57450(16) 0.0871(16) Uani 1 1 d D U . . .
N23_3 N 1.31822(13) 1.23808(11) 0.90100(11) 0.0461(7) Uani 1 1 d D U . . .
N35_3 N 0.76857(14) 0.75928(12) 0.50821(11) 0.0486(8) Uani 1 1 d D U . . .
C2_3 C 1.2265(2) 0.97435(17) 0.64777(16) 0.0749(15) Uani 1 1 d D U . . .
C3_3 C 1.2382(2) 1.01288(17) 0.68202(16) 0.0710(14) Uani 1 1 d D U . . .
H3_3 H 1.2223 1.0128 0.7060 0.085 Uiso 1 1 calc R U . . .
C4_3 C 1.2730(2) 1.05145(17) 0.68161(16) 0.0743(15) Uani 1 1 d D U . . .
C5_3 C 1.2931(2) 1.0512(2) 0.64500(16) 0.0778(16) Uani 1 1 d D U . . .
H5_3 H 1.3171 1.0770 0.6440 0.093 Uiso 1 1 calc R U . . .
C6_3 C 1.2792(2) 1.01427(19) 0.60987(17) 0.0776(16) Uani 1 1 d D U . . .
H6_3 H 1.2927 1.0157 0.5848 0.093 Uiso 1 1 calc R U . . .
C7_3 C 1.2459(2) 0.97519(18) 0.61054(15) 0.0745(15) Uani 1 1 d D U . . .
C9_3 C 1.17716(18) 0.91585(18) 0.56288(15) 0.0721(14) Uani 1 1 d D U . . .
C10_3 C 1.14799(19) 0.9005(2) 0.51916(16) 0.0739(15) Uani 1 1 d D U . . .
H10_3 H 1.1644 0.9050 0.4962 0.089 Uiso 1 1 calc R U . . .
C11_3 C 1.0955(2) 0.87875(19) 0.50802(17) 0.0721(14) Uani 1 1 d D U . . .
H11_3 H 1.0769 0.8680 0.4777 0.086 Uiso 1 1 calc R U . . .
C12_3 C 1.06967(17) 0.87249(16) 0.54048(15) 0.0620(12) Uani 1 1 d D U . . .
C13_3 C 1.09780(17) 0.88854(17) 0.58487(15) 0.0628(12) Uani 1 1 d D U . . .
H13_3 H 1.0806 0.8855 0.6077 0.075 Uiso 1 1 calc R U . . .
C14_3 C 1.15129(18) 0.90899(17) 0.59556(14) 0.0669(13) Uani 1 1 d D U . . .
C15_3 C 1.2874(2) 1.09129(16) 0.71900(15) 0.0685(13) Uani 1 1 d D U . . .
C16_3 C 1.2507(2) 1.10498(18) 0.74202(16) 0.0691(14) Uani 1 1 d D U . . .
H16_3 H 1.2153 1.0888 0.7334 0.083 Uiso 1 1 calc R U . . .
C17_3 C 1.26423(19) 1.14200(17) 0.77786(16) 0.0652(13) Uani 1 1 d D U . . .
H17_3 H 1.2377 1.1512 0.7926 0.078 Uiso 1 1 calc R U . . .
C18_3 C 1.31637(17) 1.16558(15) 0.79214(13) 0.0557(10) Uani 1 1 d D U . . .
C19_3 C 1.3535(2) 1.15119(18) 0.76904(17) 0.0741(15) Uani 1 1 d D U . . .
H19_3 H 1.3896 1.1661 0.7783 0.089 Uiso 1 1 calc R U . . .
C20_3 C 1.3385(2) 1.1154(2) 0.73268(18) 0.0823(18) Uani 1 1 d D U . . .
H20_3 H 1.3642 1.1073 0.7167 0.099 Uiso 1 1 calc R U . . .
C21_3 C 1.33323(16) 1.20197(14) 0.83260(12) 0.0509(9) Uani 1 1 d D U . . .
C22_3 C 1.30294(16) 1.20681(14) 0.86287(13) 0.0492(9) Uani 1 1 d D U . . .
H22_3 H 1.2698 1.1873 0.8566 0.059 Uiso 1 1 calc R U . . .
C24_3 C 1.36494(16) 1.26549(14) 0.91060(14) 0.0496(9) Uani 1 1 d D U . . .
H24_3 H 1.3759 1.2872 0.9376 0.060 Uiso 1 1 calc R U . . .
C25_3 C 1.39748(17) 1.26283(15) 0.88196(14) 0.0534(10) Uani 1 1 d D U . . .
H25_3 H 1.4307 1.2825 0.8893 0.064 Uiso 1 1 calc R U . . .
C26_3 C 1.38170(17) 1.23150(15) 0.84257(14) 0.0543(10) Uani 1 1 d D U . . .
H26_3 H 1.4035 1.2299 0.8223 0.065 Uiso 1 1 calc R U . . .
C27_3 C 1.01380(17) 0.84848(16) 0.52862(15) 0.0617(12) Uani 1 1 d D U . . .
C28_3 C 0.97545(18) 0.86499(16) 0.54979(16) 0.0640(12) Uani 1 1 d D U . . .
H28_3 H 0.9857 0.8916 0.5727 0.077 Uiso 1 1 calc R U . . .
C29_3 C 0.92323(18) 0.84367(15) 0.53831(15) 0.0560(11) Uani 1 1 d D U . . .
H29_3 H 0.8980 0.8554 0.5534 0.067 Uiso 1 1 calc R U . . .
C30_3 C 0.90727(16) 0.80476(14) 0.50456(13) 0.0530(10) Uani 1 1 d D U . . .
C31_3 C 0.94529(17) 0.78789(16) 0.48412(16) 0.0600(11) Uani 1 1 d D U . . .
H31_3 H 0.9352 0.7609 0.4617 0.072 Uiso 1 1 calc R U . . .
C32_3 C 0.99742(18) 0.80921(16) 0.49547(15) 0.0601(11) Uani 1 1 d D U . . .
H32_3 H 1.0226 0.7970 0.4805 0.072 Uiso 1 1 calc R U . . .
C33_3 C 0.85061(15) 0.78172(13) 0.49025(13) 0.0502(9) Uani 1 1 d D U . . .
C34_3 C 0.81945(16) 0.78076(14) 0.52001(13) 0.0472(9) Uani 1 1 d D U . . .
H34_3 H 0.8346 0.7958 0.5499 0.057 Uiso 1 1 calc R U . . .
C36_3 C 0.74632(18) 0.73801(15) 0.46612(13) 0.0538(10) Uani 1 1 d D U . . .
H36_3 H 0.7102 0.7232 0.4578 0.065 Uiso 1 1 calc R U . . .
C37_3 C 0.77523(18) 0.73732(17) 0.43454(14) 0.0588(11) Uani 1 1 d D U . . .
H37_3 H 0.7592 0.7220 0.4049 0.071 Uiso 1 1 calc R U . . .
C38_3 C 0.82757(17) 0.75916(15) 0.44677(13) 0.0543(10) Uani 1 1 d D U . . .
H38_3 H 0.8479 0.7588 0.4255 0.065 Uiso 1 1 calc R U . . .
C39_3 C 1.2633(2) 0.9321(3) 0.5431(2) 0.110(2) Uani 1 1 d D U . . .
H39A_3 H 1.2620 0.9598 0.5287 0.132 Uiso 1 1 calc R U . . .
H39B_3 H 1.2466 0.9047 0.5198 0.132 Uiso 1 1 calc R U . . .
C40_3 C 1.3211(3) 0.9260(3) 0.5621(3) 0.124(3) Uani 1 1 d D U . . .
H40A_3l H 1.3229 0.8992 0.5778 0.149 Uiso 0.460(6) 1 calc R U P A 12
H40B_3l H 1.3388 0.9541 0.5842 0.149 Uiso 0.460(6) 1 calc R U P A 12
H40C_3m H 1.3365 0.9486 0.5900 0.149 Uiso 0.540(6) 1 calc R U P A 13
H40D_3m H 1.3425 0.9313 0.5410 0.149 Uiso 0.540(6) 1 calc R U P A 13
C41_3l C 1.3519(9) 0.9180(9) 0.5272(8) 0.170(6) Uani 0.460(6) 1 d D U P A 12
H41A_3l H 1.3706 0.9488 0.5271 0.203 Uiso 0.460(6) 1 calc R U P A 12
H41B_3l H 1.3243 0.9093 0.4984 0.203 Uiso 0.460(6) 1 calc R U P A 12
C42_3l C 1.3934(9) 0.8838(9) 0.5267(8) 0.179(6) Uani 0.460(6) 1 d D U P A 12
H42A_3l H 1.3753 0.8535 0.5285 0.215 Uiso 0.460(6) 1 calc R U P A 12
H42B_3l H 1.4220 0.8936 0.5548 0.215 Uiso 0.460(6) 1 calc R U P A 12
C43_3l C 1.4244(4) 0.8733(3) 0.4881(4) 0.070(3) Uani 0.460(6) 1 d D U P A 12
H43A_3l H 1.4330 0.9023 0.4776 0.084 Uiso 0.460(6) 1 calc R U P A 12
H43B_3l H 1.4585 0.8601 0.4994 0.084 Uiso 0.460(6) 1 calc R U P A 12
C44_3l C 1.3901(7) 0.8424(7) 0.4548(7) 0.151(7) Uani 0.460(6) 1 d D U P A 12
H44A_3l H 1.4070 0.8348 0.4305 0.226 Uiso 0.460(6) 1 calc R U P A 12
H44B_3l H 1.3819 0.8140 0.4658 0.226 Uiso 0.460(6) 1 calc R U P A 12
H44C_3l H 1.3565 0.8559 0.4441 0.226 Uiso 0.460(6) 1 calc R U P A 12
C41_3m C 1.3228(6) 0.8756(5) 0.5711(6) 0.131(4) Uani 0.540(6) 1 d D U P A 13
H41C_3m H 1.3055 0.8716 0.5951 0.157 Uiso 0.540(6) 1 calc R U P A 13
H41D_3m H 1.3032 0.8532 0.5441 0.157 Uiso 0.540(6) 1 calc R U P A 13
C42_3m C 1.3808(6) 0.8676(5) 0.5844(7) 0.148(5) Uani 0.540(6) 1 d D U P A 13
H42C_3m H 1.3992 0.8874 0.6134 0.177 Uiso 0.540(6) 1 calc R U P A 13
H42D_3m H 1.3991 0.8756 0.5622 0.177 Uiso 0.540(6) 1 calc R U P A 13
C43_3m C 1.3833(8) 0.8159(5) 0.5878(8) 0.170(6) Uani 0.540(6) 1 d D U P A 13
H43C_3m H 1.3617 0.8080 0.6080 0.204 Uiso 0.540(6) 1 calc R U P A 13
H43D_3m H 1.3660 0.7969 0.5581 0.204 Uiso 0.540(6) 1 calc R U P A 13
C44_3m C 1.4367(9) 0.8028(7) 0.6032(9) 0.199(9) Uani 0.540(6) 1 d D U P A 13
H44D_3m H 1.4342 0.7695 0.6042 0.298 Uiso 0.540(6) 1 calc R U P A 13
H44E_3m H 1.4582 0.8094 0.5829 0.298 Uiso 0.540(6) 1 calc R U P A 13
H44F_3m H 1.4539 0.8206 0.6329 0.298 Uiso 0.540(6) 1 calc R U P A 13
S1_4 S 1.06676(5) 0.85425(4) 0.87234(6) 0.0694(3) Uani 1 1 d D U . . .
N8_4 N 1.13792(16) 0.78304(13) 0.90312(13) 0.0606(9) Uani 1 1 d D U . . .
N23_4 N 1.31355(14) 1.19048(12) 0.97157(12) 0.0507(8) Uani 1 1 d D U . . .
N35_4 N 0.76404(14) 0.70808(12) 0.57721(11) 0.0473(7) Uani 1 1 d D U . . .
C2_4 C 1.13724(17) 0.86420(14) 0.89506(17) 0.0616(11) Uani 1 1 d D U . . .
C3_4 C 1.16371(18) 0.90848(15) 0.90032(18) 0.0670(12) Uani 1 1 d D U . . .
H3_4 H 1.1440 0.9321 0.8889 0.080 Uiso 1 1 calc R U . . .
C4_4 C 1.21846(18) 0.91902(14) 0.92191(18) 0.0673(12) Uani 1 1 d D U . . .
C5_4 C 1.2467(2) 0.88246(14) 0.93568(17) 0.0614(11) Uani 1 1 d D U . . .
H5_4 H 1.2844 0.8885 0.9497 0.074 Uiso 1 1 calc R U . . .
C6_4 C 1.22107(18) 0.83758(14) 0.92936(16) 0.0591(11) Uani 1 1 d D U . . .
H6_4 H 1.2414 0.8134 0.9387 0.071 Uiso 1 1 calc R U . . .
C7_4 C 1.16573(17) 0.82800(13) 0.90937(16) 0.0583(10) Uani 1 1 d D U . . .
C9_4 C 1.09876(17) 0.76673(14) 0.86352(15) 0.0572(10) Uani 1 1 d D U . . .
C10_4 C 1.09163(18) 0.72091(14) 0.84146(15) 0.0559(10) Uani 1 1 d D U . . .
H10_4 H 1.1153 0.6997 0.8531 0.067 Uiso 1 1 calc R U . . .
C11_4 C 1.05081(18) 0.70550(16) 0.80298(15) 0.0581(10) Uani 1 1 d D U . . .
H11_4 H 1.0464 0.6737 0.7892 0.070 Uiso 1 1 calc R U . . .
C12_4 C 1.01579(17) 0.73570(15) 0.78379(14) 0.0605(11) Uani 1 1 d D U . . .
C13_4 C 1.02449(17) 0.78239(15) 0.80482(15) 0.0586(10) Uani 1 1 d D U . . .
H13_4 H 1.0030 0.8042 0.7918 0.070 Uiso 1 1 calc R U . . .
C14_4 C 1.06418(17) 0.79726(14) 0.84459(15) 0.0609(11) Uani 1 1 d D U . . .
C15_4 C 1.24514(19) 0.96729(14) 0.93210(19) 0.0686(13) Uani 1 1 d D U . . .
C16_4 C 1.2989(2) 0.97881(18) 0.9561(3) 0.107(2) Uani 1 1 d D U . . .
H16_4 H 1.3201 0.9545 0.9637 0.128 Uiso 1 1 calc R U . . .
C17_4 C 1.3227(2) 1.02424(16) 0.9691(3) 0.103(2) Uani 1 1 d D U . . .
H17_4 H 1.3597 1.0304 0.9852 0.123 Uiso 1 1 calc R U . . .
C18_4 C 1.29383(19) 1.06090(14) 0.95936(18) 0.0692(13) Uani 1 1 d D U . . .
C19_4 C 1.2408(2) 1.04952(17) 0.9333(2) 0.096(2) Uani 1 1 d D U . . .
H19_4 H 1.2201 1.0737 0.9246 0.116 Uiso 1 1 calc R U . . .
C20_4 C 1.2175(3) 1.00398(16) 0.9199(2) 0.095(2) Uani 1 1 d D U . . .
H20_4 H 1.1814 0.9977 0.9017 0.114 Uiso 1 1 calc R U . . .
C21_4 C 1.31789(18) 1.11015(14) 0.97588(16) 0.0630(12) Uani 1 1 d D U . . .
C22_4 C 1.29463(17) 1.14582(13) 0.95717(15) 0.0520(9) Uani 1 1 d D U . . .
H22_4 H 1.2634 1.1381 0.9327 0.062 Uiso 1 1 calc R U . . .
C24_4 C 1.3573(2) 1.20198(17) 1.00622(17) 0.0687(13) Uani 1 1 d D U . . .
H24_4 H 1.3707 1.2339 1.0168 0.082 Uiso 1 1 calc R U . . .
C25_4 C 1.3833(2) 1.16881(18) 1.0269(2) 0.091(2) Uani 1 1 d D U . . .
H25_4 H 1.4141 1.1777 1.0516 0.109 Uiso 1 1 calc R U . . .
C26_4 C 1.3641(2) 1.12204(17) 1.0110(2) 0.090(2) Uani 1 1 d D U . . .
H26_4 H 1.3824 1.0985 1.0241 0.108 Uiso 1 1 calc R U . . .
C27_4 C 0.97023(17) 0.71999(16) 0.74381(15) 0.0606(11) Uani 1 1 d D U . . .
C28_4 C 0.95596(19) 0.74802(18) 0.71216(16) 0.0680(13) Uani 1 1 d D U . . .
H28_4 H 0.9776 0.7767 0.7157 0.082 Uiso 1 1 calc R U . . .
C29_4 C 0.91194(19) 0.73610(18) 0.67610(17) 0.0696(13) Uani 1 1 d D U . . .
H29_4 H 0.9030 0.7568 0.6558 0.084 Uiso 1 1 calc R U . . .
C30_4 C 0.88078(17) 0.69416(15) 0.66939(14) 0.0572(10) Uani 1 1 d D U . . .
C31_4 C 0.89324(19) 0.66454(17) 0.70010(16) 0.0640(12) Uani 1 1 d D U . . .
H31_4 H 0.8716 0.6357 0.6957 0.077 Uiso 1 1 calc R U . . .
C32_4 C 0.93718(19) 0.67724(17) 0.73694(17) 0.0674(12) Uani 1 1 d D U . . .
H32_4 H 0.9453 0.6571 0.7579 0.081 Uiso 1 1 calc R U . . .
C33_4 C 0.83370(16) 0.68207(14) 0.63063(13) 0.0515(9) Uani 1 1 d D U . . .
C34_4 C 0.80629(17) 0.71685(14) 0.61290(13) 0.0510(9) Uani 1 1 d D U . . .
H34_4 H 0.8182 0.7483 0.6268 0.061 Uiso 1 1 calc R U . . .
C36_4 C 0.74718(18) 0.66350(14) 0.55698(15) 0.0525(10) Uani 1 1 d D U . . .
H36_4 H 0.7176 0.6572 0.5312 0.063 Uiso 1 1 calc R U . . .
C37_4 C 0.77164(17) 0.62710(15) 0.57275(15) 0.0538(10) Uani 1 1 d D U . . .
H37_4 H 0.7590 0.5960 0.5582 0.065 Uiso 1 1 calc R U . . .
C38_4 C 0.81503(17) 0.63633(15) 0.61016(15) 0.0576(10) Uani 1 1 d D U . . .
H38_4 H 0.8320 0.6115 0.6218 0.069 Uiso 1 1 calc R U . . .
C39_4 C 1.1621(2) 0.75070(16) 0.93095(16) 0.0616(11) Uani 1 1 d D U . . .
H39A_4 H 1.1987 0.7466 0.9272 0.074 Uiso 1 1 calc R U . . .
H39B_4 H 1.1400 0.7200 0.9209 0.074 Uiso 1 1 calc R U . . .
C40_4 C 1.1667(3) 0.7671(2) 0.98025(19) 0.0852(16) Uani 1 1 d D U . . .
H40A_4 H 1.1853 0.7992 0.9898 0.102 Uiso 1 1 calc R U . . .
H40B_4 H 1.1300 0.7675 0.9848 0.102 Uiso 1 1 calc R U . . .
C41_4 C 1.1973(3) 0.7358(3) 1.0080(2) 0.0893(17) Uani 1 1 d D U . . .
H41A_4 H 1.1831 0.7033 0.9937 0.107 Uiso 1 1 calc R U . . .
H41B_4 H 1.2356 0.7403 1.0071 0.107 Uiso 1 1 calc R U . . .
C42_4 C 1.1967(6) 0.7411(4) 1.0549(3) 0.151(3) Uani 1 1 d D U . . .
H42A_4 H 1.1701 0.7157 1.0564 0.182 Uiso 1 1 calc R U . . .
H42B_4 H 1.2325 0.7340 1.0712 0.182 Uiso 1 1 calc R U . . .
C43_4 C 1.1859(7) 0.7816(4) 1.0807(4) 0.177(4) Uani 1 1 d D U . . .
H43A_4 H 1.2150 0.8066 1.0830 0.213 Uiso 1 1 calc R U . . .
H43B_4 H 1.1518 0.7911 1.0637 0.213 Uiso 1 1 calc R U . . .
C44_4 C 1.1814(7) 0.7807(5) 1.1220(4) 0.196(5) Uani 1 1 d D U . . .
H44A_4 H 1.1740 0.8113 1.1351 0.294 Uiso 1 1 calc R U . . .
H44B_4 H 1.1517 0.7572 1.1208 0.294 Uiso 1 1 calc R U . . .
H44C_4 H 1.2153 0.7728 1.1402 0.294 Uiso 1 1 calc R U . . .
S1_5 S 0.81379(9) 1.07532(6) 0.84664(6) 0.0982(6) Uani 1 1 d D U . . .
N23_5 N 1.23089(14) 1.24207(12) 0.99065(11) 0.0491(8) Uani 1 1 d D U . . .
N35_5 N 0.68071(14) 0.76128(11) 0.59687(11) 0.0479(8) Uani 1 1 d D U . . .
C2_5 C 0.8496(2) 1.09220(19) 0.90325(16) 0.0829(16) Uani 1 1 d D U . . .
C3_5 C 0.9024(2) 1.11334(19) 0.91483(17) 0.0800(16) Uani 1 1 d D U . . .
H3_5 H 0.9201 1.1162 0.8923 0.096 Uiso 1 1 calc R U . . .
C4_5 C 0.92984(19) 1.13046(18) 0.95879(16) 0.0758(15) Uani 1 1 d D U . . .
C5_5 C 0.9024(2) 1.1248(2) 0.99040(19) 0.0857(18) Uani 1 1 d D U . . .
H5_5 H 0.9199 1.1365 1.0207 0.103 Uiso 1 1 calc R U . . .
C6_5 C 0.8503(2) 1.1025(2) 0.97901(18) 0.092(2) Uani 1 1 d D U . . .
H6_5 H 0.8332 1.0987 1.0017 0.110 Uiso 1 1 calc R U . . .
C7_5 C 0.8227(2) 1.0857(2) 0.93540(17) 0.0859(17) Uani 1 1 d D U . . .
C9_5 C 0.7563(2) 1.0242(2) 0.88813(17) 0.0940(19) Uani 1 1 d D U . . .
C10_5 C 0.7235(3) 0.9854(2) 0.8889(2) 0.103(2) Uani 1 1 d D U . . .
H10_5 H 0.7104 0.9840 0.9142 0.123 Uiso 1 1 calc R U . . .
C11_5 C 0.7093(3) 0.9487(2) 0.85418(18) 0.100(2) Uani 1 1 d D U . . .
H11_5 H 0.6848 0.9233 0.8552 0.120 Uiso 1 1 calc R U . . .
C12_5 C 0.7300(2) 0.94776(18) 0.81738(16) 0.0802(17) Uani 1 1 d D U . . .
C13_5 C 0.7653(2) 0.98629(18) 0.81720(17) 0.0825(17) Uani 1 1 d D U . . .
H13_5 H 0.7816 0.9862 0.7934 0.099 Uiso 1 1 calc R U . . .
C14_5 C 0.7769(2) 1.02448(19) 0.85109(17) 0.0886(18) Uani 1 1 d D U . . .
C15_5 C 0.98527(19) 1.15447(17) 0.97097(17) 0.0716(14) Uani 1 1 d D U . . .
C16_5 C 1.0239(2) 1.13841(18) 0.95001(18) 0.0720(14) Uani 1 1 d D U . . .
H16_5 H 1.0136 1.1122 0.9267 0.086 Uiso 1 1 calc R U . . .
C17_5 C 1.0763(2) 1.15925(16) 0.96198(16) 0.0643(12) Uani 1 1 d D U . . .
H17_5 H 1.1016 1.1470 0.9473 0.077 Uiso 1 1 calc R U . . .
C18_5 C 1.09273(17) 1.19852(15) 0.99574(15) 0.0600(11) Uani 1 1 d D U . . .
C19_5 C 1.05452(19) 1.21515(18) 1.01656(18) 0.0698(13) Uani 1 1 d D U . . .
H19_5 H 1.0648 1.2417 1.0395 0.084 Uiso 1 1 calc R U . . .
C20_5 C 1.0020(2) 1.19391(18) 1.00467(18) 0.0724(14) Uani 1 1 d D U . . .
H20_5 H 0.9768 1.2061 1.0195 0.087 Uiso 1 1 calc R U . . .
C21_5 C 1.14906(16) 1.22159(14) 1.00955(13) 0.0539(10) Uani 1 1 d D U . . .
C22_5 C 1.17986(17) 1.22111(14) 0.97956(13) 0.0499(9) Uani 1 1 d D U . . .
H22_5 H 1.1644 1.2054 0.9500 0.060 Uiso 1 1 calc R U . . .
C24_5 C 1.25391(18) 1.26482(15) 1.03218(13) 0.0531(10) Uani 1 1 d D U . . .
H24_5 H 1.2900 1.2795 1.0397 0.064 Uiso 1 1 calc R U . . .
C25_5 C 1.22562(18) 1.26695(16) 1.06383(14) 0.0579(10) Uani 1 1 d D U . . .
H25_5 H 1.2420 1.2831 1.0932 0.069 Uiso 1 1 calc R U . . .
C26_5 C 1.17275(19) 1.24530(15) 1.05260(14) 0.0584(10) Uani 1 1 d D U . . .
H26_5 H 1.1529 1.2467 1.0742 0.070 Uiso 1 1 calc R U . . .
C27_5 C 0.7154(2) 0.90745(18) 0.78063(17) 0.0790(16) Uani 1 1 d D U . . .
C28_5 C 0.7491(2) 0.8962(2) 0.75351(18) 0.0801(16) Uani 1 1 d D U . . .
H28_5 H 0.7833 0.9140 0.7597 0.096 Uiso 1 1 calc R U . . .
C29_5 C 0.7344(2) 0.8601(2) 0.71800(19) 0.0816(17) Uani 1 1 d D U . . .
H29_5 H 0.7592 0.8531 0.7008 0.098 Uiso 1 1 calc R U . . .
C30_5 C 0.68449(18) 0.83375(16) 0.70648(14) 0.0623(12) Uani 1 1 d D U . . .
C31_5 C 0.6502(3) 0.8452(2) 0.7330(2) 0.101(2) Uani 1 1 d D U . . .
H31_5 H 0.6154 0.8282 0.7261 0.121 Uiso 1 1 calc R U . . .
C32_5 C 0.6656(3) 0.8809(2) 0.7696(2) 0.104(2) Uani 1 1 d D U . . .
H32_5 H 0.6414 0.8873 0.7874 0.125 Uiso 1 1 calc R U . . .
C33_5 C 0.66627(17) 0.79768(14) 0.66577(13) 0.0547(10) Uani 1 1 d D U . . .
C34_5 C 0.69738(17) 0.79146(14) 0.63549(13) 0.0502(9) Uani 1 1 d D U . . .
H34_5 H 0.7317 0.8093 0.6424 0.060 Uiso 1 1 calc R U . . .
C36_5 C 0.63180(18) 0.73618(15) 0.58656(16) 0.0593(11) Uani 1 1 d D U . . .
H36_5 H 0.6193 0.7159 0.5587 0.071 Uiso 1 1 calc R U . . .
C37_5 C 0.59946(19) 0.73919(16) 0.61533(16) 0.0633(12) Uani 1 1 d D U . . .
H37_5 H 0.5656 0.7205 0.6078 0.076 Uiso 1 1 calc R U . . .
C38_5 C 0.61691(19) 0.76985(16) 0.65527(16) 0.0654(12) Uani 1 1 d D U . . .
H38_5 H 0.5952 0.7720 0.6756 0.078 Uiso 1 1 calc R U . . .
N8_5j N 0.7699(5) 1.0622(5) 0.9233(5) 0.109(4) Uani 0.275(14) 1 d D U P B 10
C39_5j C 0.7359(10) 1.0751(15) 0.9524(11) 0.129(5) Uani 0.275(14) 1 d D U P B
10
H39A_5j H 0.7379 1.1095 0.9580 0.155 Uiso 0.275(14) 1 calc R U P B 10
H39B_5j H 0.7521 1.0657 0.9811 0.155 Uiso 0.275(14) 1 calc R U P B 10
C40_5j C 0.6774(10) 1.0563(17) 0.9381(12) 0.145(6) Uani 0.275(14) 1 d D U P B
10
H40A_5j H 0.6740 1.0221 0.9289 0.173 Uiso 0.275(14) 1 calc R U P B 10
H40B_5j H 0.6588 1.0696 0.9123 0.173 Uiso 0.275(14) 1 calc R U P B 10
C41_5j C 0.6502(13) 1.0681(16) 0.9756(12) 0.166(12) Uani 0.275(14) 1 d D U P B
10
H41A_5j H 0.6119 1.0553 0.9652 0.249 Uiso 0.275(14) 1 calc R U P B 10
H41B_5j H 0.6682 1.0545 1.0010 0.249 Uiso 0.275(14) 1 calc R U P B 10
H41C_5j H 0.6529 1.1020 0.9844 0.249 Uiso 0.275(14) 1 calc R U P B 10
N8_5k N 0.7700(3) 1.0622(3) 0.9232(3) 0.108(3) Uani 0.725(14) 1 d D U P B 11
C39_5k C 0.7369(4) 1.0673(6) 0.9546(4) 0.129(4) Uani 0.725(14) 1 d D U P B 11
H39C_5k H 0.7548 1.0924 0.9799 0.155 Uiso 0.725(14) 1 calc R U P B 11
H39D_5k H 0.7338 1.0380 0.9662 0.155 Uiso 0.725(14) 1 calc R U P B 11
C40_5k C 0.6803(5) 1.0787(6) 0.9327(6) 0.148(4) Uani 0.725(14) 1 d D U P B 11
H40C_5k H 0.6566 1.0755 0.9526 0.177 Uiso 0.725(14) 1 calc R U P B 11
H40D_5k H 0.6647 1.0565 0.9047 0.177 Uiso 0.725(14) 1 calc R U P B 11
C41_5k C 0.6829(8) 1.1285(6) 0.9233(7) 0.203(7) Uani 0.725(14) 1 d D U P B 11
H41D_5k H 0.6464 1.1353 0.9093 0.304 Uiso 0.725(14) 1 calc R U P B 11
H41E_5k H 0.6979 1.1505 0.9511 0.304 Uiso 0.725(14) 1 calc R U P B 11
H41F_5k H 0.7060 1.1315 0.9033 0.304 Uiso 0.725(14) 1 calc R U P B 11
S1_6 S 0.93028(5) 1.14413(4) 0.63053(4) 0.0563(3) Uani 1 1 d D U . . .
N8_6 N 0.86056(14) 1.21501(11) 0.59687(11) 0.0507(8) Uani 1 1 d D U . . .
N23_6 N 1.23501(13) 1.29205(11) 0.92195(10) 0.0434(7) Uani 1 1 d D U . . .
N35_6 N 0.68448(14) 0.80867(12) 0.52655(12) 0.0515(8) Uani 1 1 d D U . . .
C2_6 C 0.93353(15) 1.20193(13) 0.65690(13) 0.0484(9) Uani 1 1 d D U . . .
C3_6 C 0.97326(15) 1.21755(14) 0.69623(13) 0.0490(9) Uani 1 1 d D U . . .
H3_6 H 0.9947 1.1960 0.7099 0.059 Uiso 1 1 calc R U . . .
C4_6 C 0.98210(15) 1.26441(14) 0.71593(13) 0.0500(9) Uani 1 1 d D U . . .
C5_6 C 0.94851(16) 1.29482(15) 0.69576(14) 0.0517(9) Uani 1 1 d D U . . .
H5_6 H 0.9540 1.3269 0.7086 0.062 Uiso 1 1 calc R U . . .
C6_6 C 0.90739(16) 1.27904(13) 0.65740(13) 0.0484(9) Uani 1 1 d D U . . .
H6_6 H 0.8839 1.3000 0.6450 0.058 Uiso 1 1 calc R U . . .
C7_6 C 0.90022(15) 1.23217(13) 0.63677(12) 0.0465(9) Uani 1 1 d D U . . .
C9_6 C 0.83194(15) 1.17044(12) 0.59160(13) 0.0468(9) Uani 1 1 d D U . . .
C10_6 C 0.77685(16) 1.16087(13) 0.57121(14) 0.0511(10) Uani 1 1 d D U . . .
H10_6 H 0.7566 1.1850 0.5616 0.061 Uiso 1 1 calc R U . . .
C11_6 C 0.75128(17) 1.11604(13) 0.56493(14) 0.0531(10) Uani 1 1 d D U . . .
H11_6 H 0.7136 1.1102 0.5506 0.064 Uiso 1 1 calc R U . . .
C12_6 C 0.77838(16) 1.07975(13) 0.57868(15) 0.0556(10) Uani 1 1 d D U . . .
C13_6 C 0.83311(17) 1.09032(14) 0.60231(15) 0.0558(10) Uani 1 1 d D U . . .
H13_6 H 0.8521 1.0670 0.6152 0.067 Uiso 1 1 calc R U . . .
C14_6 C 0.85959(15) 1.13437(13) 0.60703(14) 0.0519(9) Uani 1 1 d D U . . .
C15_6 C 1.02711(15) 1.28052(14) 0.75630(12) 0.0497(9) Uani 1 1 d D U . . .
C16_6 C 1.04113(17) 1.25124(15) 0.78712(13) 0.0548(10) Uani 1 1 d D U . . .
H16_6 H 1.0202 1.2220 0.7825 0.066 Uiso 1 1 calc R U . . .
C17_6 C 1.08451(17) 1.26376(15) 0.82403(13) 0.0528(10) Uani 1 1 d D U . . .
H17_6 H 1.0930 1.2433 0.8447 0.063 Uiso 1 1 calc R U . . .
C18_6 C 1.11609(15) 1.30666(13) 0.83108(12) 0.0489(9) Uani 1 1 d D U . . .
C19_6 C 1.10217(17) 1.33601(15) 0.80090(14) 0.0537(10) Uani 1 1 d D U . . .
H19_6 H 1.1230 1.3653 0.8056 0.064 Uiso 1 1 calc R U . . .
C20_6 C 1.05820(17) 1.32346(14) 0.76375(14) 0.0533(10) Uani 1 1 d D U . . .
H20_6 H 1.0493 1.3442 0.7434 0.064 Uiso 1 1 calc R U . . .
C21_6 C 1.16362(15) 1.31858(13) 0.87000(12) 0.0452(8) Uani 1 1 d D U . . .
C22_6 C 1.19186(15) 1.28355(13) 0.88636(13) 0.0461(9) Uani 1 1 d D U . . .
H22_6 H 1.1802 1.2523 0.8718 0.055 Uiso 1 1 calc R U . . .
C24_6 C 1.25247(16) 1.33597(13) 0.94277(13) 0.0464(9) Uani 1 1 d D U . . .
H24_6 H 1.2830 1.3420 0.9678 0.056 Uiso 1 1 calc R U . . .
C25_6 C 1.22624(16) 1.37270(14) 0.92799(13) 0.0489(9) Uani 1 1 d D U . . .
H25_6 H 1.2387 1.4037 0.9431 0.059 Uiso 1 1 calc R U . . .
C26_6 C 1.18204(15) 1.36416(13) 0.89138(13) 0.0473(9) Uani 1 1 d D U . . .
H26_6 H 1.1644 1.3892 0.8809 0.057 Uiso 1 1 calc R U . . .
C27_6 C 0.75190(17) 1.03146(13) 0.56851(16) 0.0598(11) Uani 1 1 d D U . . .
C28_6 C 0.7824(2) 0.99418(15) 0.5746(2) 0.0825(18) Uani 1 1 d D U . . .
H28_6 H 0.8201 1.0003 0.5887 0.099 Uiso 1 1 calc R U . . .
C29_6 C 0.7590(2) 0.94845(16) 0.5604(2) 0.0806(17) Uani 1 1 d D U . . .
H29_6 H 0.7809 0.9239 0.5652 0.097 Uiso 1 1 calc R U . . .
C30_6 C 0.70436(18) 0.93800(14) 0.53942(17) 0.0628(12) Uani 1 1 d D U . . .
C31_6 C 0.6735(2) 0.97469(16) 0.5351(2) 0.091(2) Uani 1 1 d D U . . .
H31_6 H 0.6357 0.9684 0.5218 0.109 Uiso 1 1 calc R U . . .
C32_6 C 0.6966(2) 1.02073(16) 0.5498(2) 0.092(2) Uani 1 1 d D U . . .
H32_6 H 0.6742 1.0451 0.5469 0.110 Uiso 1 1 calc R U . . .
C33_6 C 0.67941(17) 0.88929(14) 0.52278(16) 0.0617(12) Uani 1 1 d D U . . .
C34_6 C 0.70360(16) 0.85352(13) 0.54153(14) 0.0510(9) Uani 1 1 d D U . . .
H34_6 H 0.7349 0.8612 0.5659 0.061 Uiso 1 1 calc R U . . .
C36_6 C 0.6409(2) 0.79740(16) 0.49199(18) 0.0704(14) Uani 1 1 d D U . . .
H36_6 H 0.6279 0.7655 0.4812 0.084 Uiso 1 1 calc R U . . .
C37_6 C 0.6140(2) 0.83040(17) 0.4714(2) 0.091(2) Uani 1 1 d D U . . .
H37_6 H 0.5829 0.8216 0.4470 0.109 Uiso 1 1 calc R U . . .
C38_6 C 0.6340(2) 0.87729(16) 0.4874(2) 0.0833(18) Uani 1 1 d D U . . .
H38_6 H 0.6163 0.9008 0.4739 0.100 Uiso 1 1 calc R U . . .
C39_6 C 0.83728(18) 1.24604(14) 0.56711(13) 0.0502(9) Uani 1 1 d D U . . .
H39A_6 H 0.8594 1.2768 0.5762 0.060 Uiso 1 1 calc R U . . .
H39B_6 H 0.8003 1.2506 0.5695 0.060 Uiso 1 1 calc R U . . .
C40_6 C 0.8350(2) 1.22655(19) 0.51950(15) 0.0619(12) Uani 1 1 d D U . . .
H40A_6 H 0.8185 1.1938 0.5121 0.074 Uiso 1 1 calc R U . . .
H40B_6 H 0.8723 1.2270 0.5161 0.074 Uiso 1 1 calc R U . . .
C41_6 C 0.8023(2) 1.2543(2) 0.48732(17) 0.0753(14) Uani 1 1 d D U . . .
H41A_6n H 0.8212 1.2861 0.4926 0.090 Uiso 0.612(10) 1 calc R U P C 14
H41B_6n H 0.7665 1.2569 0.4932 0.090 Uiso 0.612(10) 1 calc R U P C 14
H41C_6o H 0.7636 1.2419 0.4800 0.090 Uiso 0.388(10) 1 calc R U P C 15
H41D_6o H 0.8058 1.2870 0.5025 0.090 Uiso 0.388(10) 1 calc R U P C 15
C42_6n C 0.7939(5) 1.2312(5) 0.4373(3) 0.088(3) Uani 0.612(10) 1 d D U P C 14
H42A_6n H 0.7700 1.2016 0.4314 0.106 Uiso 0.612(10) 1 calc R U P C 14
H42B_6n H 0.7745 1.2519 0.4185 0.106 Uiso 0.612(10) 1 calc R U P C 14
C43_6n C 0.8439(5) 1.2212(4) 0.4233(3) 0.088(3) Uani 0.612(10) 1 d D U P C 14
H43A_6n H 0.8337 1.2103 0.3908 0.105 Uiso 0.612(10) 1 calc R U P C 14
H43B_6n H 0.8592 1.1954 0.4373 0.105 Uiso 0.612(10) 1 calc R U P C 14
C44_6n C 0.8873(6) 1.2618(5) 0.4346(5) 0.129(5) Uani 0.612(10) 1 d D U P C 14
H44A_6n H 0.9184 1.2521 0.4243 0.193 Uiso 0.612(10) 1 calc R U P C 14
H44B_6n H 0.8731 1.2872 0.4202 0.193 Uiso 0.612(10) 1 calc R U P C 14
H44C_6n H 0.8987 1.2723 0.4668 0.193 Uiso 0.612(10) 1 calc R U P C 14
C42_6o C 0.8179(9) 1.2537(7) 0.4457(5) 0.093(4) Uani 0.388(10) 1 d D U P C 15
H42A_6o H 0.8572 1.2638 0.4529 0.112 Uiso 0.388(10) 1 calc R U P C 15
H42B_6o H 0.7986 1.2765 0.4296 0.112 Uiso 0.388(10) 1 calc R U P C 15
C43_6o C 0.8062(11) 1.2073(7) 0.4157(6) 0.114(5) Uani 0.388(10) 1 d D U P C 15
H43A_6o H 0.7668 1.1973 0.4053 0.137 Uiso 0.388(10) 1 calc R U P C 15
H43B_6o H 0.8245 1.1833 0.4306 0.137 Uiso 0.388(10) 1 calc R U P C 15
C44_6o C 0.8297(14) 1.2169(11) 0.3766(8) 0.156(9) Uani 0.388(10) 1 d D U P C 15
H44A_6o H 0.8240 1.1883 0.3546 0.234 Uiso 0.388(10) 1 calc R U P C 15
H44B_6o H 0.8112 1.2412 0.3628 0.234 Uiso 0.388(10) 1 calc R U P C 15
H44C_6o H 0.8685 1.2273 0.3879 0.234 Uiso 0.388(10) 1 calc R U P C 15
S1_7 S 0.12642(7) 0.67891(6) -0.31047(5) 0.0923(6) Uani 1 1 d D U . . .
N8_7 N 0.12157(15) 0.78381(13) -0.29399(12) 0.0602(10) Uani 1 1 d D U . . .
N23_7 N 0.30266(13) 0.60224(11) 0.02031(11) 0.0454(7) Uani 1 1 d D U . . .
N35_7 N -0.25266(13) 0.52295(12) -0.54892(11) 0.0474(8) Uani 1 1 d D U . . .
C2_7 C 0.15421(17) 0.71780(14) -0.26072(13) 0.0573(10) Uani 1 1 d D U . . .
C3_7 C 0.18203(18) 0.69927(16) -0.22528(13) 0.0591(11) Uani 1 1 d D U . . .
H3_7 H 0.1816 0.6665 -0.2279 0.071 Uiso 1 1 calc R U . . .
C4_7 C 0.21054(17) 0.72789(14) -0.18602(13) 0.0538(10) Uani 1 1 d D U . . .
C5_7 C 0.20907(18) 0.77591(14) -0.18328(14) 0.0561(10) Uani 1 1 d D U . . .
H5_7 H 0.2285 0.7963 -0.1568 0.067 Uiso 1 1 calc R U . . .
C6_7 C 0.17985(19) 0.79432(16) -0.21839(13) 0.0598(11) Uani 1 1 d D U . . .
H6_7 H 0.1793 0.8271 -0.2155 0.072 Uiso 1 1 calc R U . . .
C7_7 C 0.15115(17) 0.76545(14) -0.25812(13) 0.0563(10) Uani 1 1 d D U . . .
C9_7 C 0.07790(17) 0.75763(14) -0.32635(13) 0.0550(10) Uani 1 1 d D U . . .
C10_7 C 0.03754(19) 0.77801(17) -0.35253(16) 0.0700(14) Uani 1 1 d D U . . .
H10_7 H 0.0390 0.8110 -0.3479 0.084 Uiso 1 1 calc R U . . .
C11_7 C -0.00462(19) 0.75159(15) -0.38511(16) 0.0639(12) Uani 1 1 d D U . . .
H11_7 H -0.0304 0.7669 -0.4033 0.077 Uiso 1 1 calc R U . . .
C12_7 C -0.01031(14) 0.70322(13) -0.39195(12) 0.0457(8) Uani 1 1 d D U . . .
C13_7 C 0.02962(16) 0.68254(14) -0.36577(13) 0.0510(9) Uani 1 1 d D U . . .
H13_7 H 0.0268 0.6496 -0.3692 0.061 Uiso 1 1 calc R U . . .
C14_7 C 0.07363(17) 0.70893(14) -0.33475(13) 0.0544(10) Uani 1 1 d D U . . .
C15_7 C 0.23759(16) 0.70886(14) -0.14659(13) 0.0540(10) Uani 1 1 d D U . . .
C16_7 C 0.21690(18) 0.66626(14) -0.13899(14) 0.0568(11) Uani 1 1 d D U . . .
H16_7 H 0.1876 0.6480 -0.1610 0.068 Uiso 1 1 calc R U . . .
C17_7 C 0.23798(18) 0.65033(15) -0.10046(14) 0.0590(11) Uani 1 1 d D U . . .
H17_7 H 0.2227 0.6214 -0.0963 0.071 Uiso 1 1 calc R U . . .
C18_7 C 0.28149(16) 0.67574(13) -0.06719(13) 0.0507(9) Uani 1 1 d D U . . .
C19_7 C 0.30381(17) 0.71726(14) -0.07559(13) 0.0534(10) Uani 1 1 d D U . . .
H19_7 H 0.3343 0.7347 -0.0542 0.064 Uiso 1 1 calc R U . . .
C20_7 C 0.28234(17) 0.73337(16) -0.11449(14) 0.0580(11) Uani 1 1 d D U . . .
H20_7 H 0.2984 0.7616 -0.1193 0.070 Uiso 1 1 calc R U . . .
C21_7 C 0.30214(15) 0.66066(13) -0.02457(12) 0.0490(9) Uani 1 1 d D U . . .
C22_7 C 0.28481(16) 0.61685(13) -0.01789(12) 0.0468(9) Uani 1 1 d D U . . .
H22_7 H 0.2593 0.5966 -0.0415 0.056 Uiso 1 1 calc R U . . .
C24_7 C 0.33947(17) 0.62896(14) 0.05385(14) 0.0557(11) Uani 1 1 d D U . . .
H24_7 H 0.3528 0.6176 0.0806 0.067 Uiso 1 1 calc R U . . .
C25_7 C 0.3584(2) 0.67281(17) 0.05014(16) 0.0791(17) Uani 1 1 d D U . . .
H25_7 H 0.3841 0.6921 0.0744 0.095 Uiso 1 1 calc R U . . .
C26_7 C 0.3398(2) 0.68864(16) 0.01070(15) 0.0741(15) Uani 1 1 d D U . . .
H26_7 H 0.3530 0.7188 0.0078 0.089 Uiso 1 1 calc R U . . .
C27_7 C -0.05626(14) 0.67416(13) -0.42602(12) 0.0452(8) Uani 1 1 d D U . . .
C28_7 C -0.06283(16) 0.62597(14) -0.43126(14) 0.0517(9) Uani 1 1 d D U . . .
H28_7 H -0.0377 0.6110 -0.4121 0.062 Uiso 1 1 calc R U . . .
C29_7 C -0.10511(15) 0.59905(14) -0.46369(14) 0.0493(9) Uani 1 1 d D U . . .
H29_7 H -0.1080 0.5661 -0.4668 0.059 Uiso 1 1 calc R U . . .
C30_7 C -0.14360(14) 0.61992(13) -0.49191(12) 0.0458(8) Uani 1 1 d D U . . .
C31_7 C -0.13781(16) 0.66854(13) -0.48563(13) 0.0478(9) Uani 1 1 d D U . . .
H31_7 H -0.1634 0.6838 -0.5040 0.057 Uiso 1 1 calc R U . . .
C32_7 C -0.09543(15) 0.69479(14) -0.45311(13) 0.0498(9) Uani 1 1 d D U . . .
H32_7 H -0.0930 0.7278 -0.4492 0.060 Uiso 1 1 calc R U . . .
C33_7 C -0.18983(15) 0.59192(13) -0.52566(12) 0.0470(9) Uani 1 1 d D U . . .
C34_7 C -0.20983(15) 0.54905(13) -0.51963(13) 0.0460(9) Uani 1 1 d D U . . .
H34_7 H -0.1926 0.5376 -0.4938 0.055 Uiso 1 1 calc R U . . .
C36_7 C -0.2785(2) 0.53845(17) -0.58485(14) 0.0622(12) Uani 1 1 d D U . . .
H36_7 H -0.3087 0.5197 -0.6054 0.075 Uiso 1 1 calc R U . . .
C37_7 C -0.2618(2) 0.58176(18) -0.59276(15) 0.0767(16) Uani 1 1 d D U . . .
H37_7 H -0.2810 0.5930 -0.6181 0.092 Uiso 1 1 calc R U . . .
C38_7 C -0.21665(19) 0.60831(16) -0.56323(13) 0.0618(12) Uani 1 1 d D U . . .
H38_7 H -0.2041 0.6376 -0.5686 0.074 Uiso 1 1 calc R U . . .
C39_7 C 0.1281(2) 0.83425(16) -0.29119(16) 0.0663(12) Uani 1 1 d D U . . .
H39A_7 H 0.1188 0.8413 -0.3216 0.080 Uiso 1 1 calc R U . . .
H39B_7 H 0.1666 0.8461 -0.2771 0.080 Uiso 1 1 calc R U . . .
C40_7 C 0.0935(2) 0.85982(18) -0.26514(19) 0.0733(14) Uani 1 1 d D U . . .
H40A_7 H 0.0549 0.8516 -0.2814 0.088 Uiso 1 1 calc R U . . .
H40B_7 H 0.0991 0.8498 -0.2361 0.088 Uiso 1 1 calc R U . . .
C41_7 C 0.1075(3) 0.9119(2) -0.2580(2) 0.0879(17) Uani 1 1 d D U . . .
H41A_7 H 0.0815 0.9268 -0.2435 0.105 Uiso 1 1 calc R U . . .
H41B_7 H 0.1016 0.9211 -0.2875 0.105 Uiso 1 1 calc R U . . .
C42_7 C 0.1641(3) 0.9321(2) -0.2310(2) 0.0831(16) Uani 1 1 d D U . . .
H42A_7 H 0.1902 0.9214 -0.2475 0.100 Uiso 1 1 calc R U . . .
H42B_7 H 0.1724 0.9199 -0.2029 0.100 Uiso 1 1 calc R U . . .
C43_7 C 0.1715(3) 0.9849(2) -0.2204(3) 0.0944(19) Uani 1 1 d D U . . .
H43A_7 H 0.1605 0.9967 -0.2485 0.113 Uiso 1 1 calc R U . . .
H43B_7 H 0.1466 0.9952 -0.2024 0.113 Uiso 1 1 calc R U . . .
C44_7 C 0.2264(3) 1.0065(3) -0.1966(3) 0.113(3) Uani 1 1 d D U . . .
H44A_7 H 0.2269 1.0404 -0.1914 0.170 Uiso 1 1 calc R U . . .
H44B_7 H 0.2375 0.9960 -0.1681 0.170 Uiso 1 1 calc R U . . .
H44C_7 H 0.2514 0.9975 -0.2143 0.170 Uiso 1 1 calc R U . . .
S1_8 S -0.19048(4) 0.65991(4) -0.15462(3) 0.0473(2) Uani 1 1 d D U . . .
N8_8 N -0.14596(16) 0.74877(12) -0.17348(12) 0.0608(10) Uani 1 1 d D U . . .
N23_8 N -0.33315(12) 0.48722(11) -0.51160(10) 0.0416(7) Uani 1 1 d D U . . .
N35_8 N 0.21503(13) 0.57351(12) 0.05165(11) 0.0482(8) Uani 1 1 d D U . . .
C2_8 C -0.20392(16) 0.67645(13) -0.20731(12) 0.0480(9) Uani 1 1 d D U . . .
C3_8 C -0.23655(16) 0.64630(13) -0.24412(12) 0.0465(9) Uani 1 1 d D U . . .
H3_8 H -0.2486 0.6157 -0.2415 0.056 Uiso 1 1 calc R U . . .
C4_8 C -0.25164(16) 0.66054(13) -0.28471(12) 0.0490(9) Uani 1 1 d D U . . .
C5_8 C -0.23359(17) 0.70580(14) -0.28760(13) 0.0523(10) Uani 1 1 d D U . . .
H5_8 H -0.2457 0.7167 -0.3147 0.063 Uiso 1 1 calc R U . . .
C6_8 C -0.19835(18) 0.73495(14) -0.25165(13) 0.0547(10) Uani 1 1 d D U . . .
H6_8 H -0.1845 0.7647 -0.2550 0.066 Uiso 1 1 calc R U . . .
C7_8 C -0.18302(17) 0.72096(13) -0.21061(13) 0.0522(10) Uani 1 1 d D U . . .
C9_8 C -0.10677(16) 0.72645(13) -0.14657(13) 0.0512(9) Uani 1 1 d D U . . .
C10_8 C -0.05230(17) 0.74465(15) -0.13069(13) 0.0550(10) Uani 1 1 d D U . . .
H10_8 H -0.0405 0.7729 -0.1384 0.066 Uiso 1 1 calc R U . . .
C11_8 C -0.01580(17) 0.72242(14) -0.10417(13) 0.0534(10) Uani 1 1 d D U . . .
H11_8 H 0.0211 0.7353 -0.0945 0.064 Uiso 1 1 calc R U . . .
C12_8 C -0.03099(15) 0.68117(14) -0.09079(13) 0.0492(9) Uani 1 1 d D U . . .
C13_8 C -0.08534(15) 0.66211(13) -0.10766(12) 0.0467(9) Uani 1 1 d D U . . .
H13_8 H -0.0969 0.6336 -0.1003 0.056 Uiso 1 1 calc R U . . .
C14_8 C -0.12247(15) 0.68429(13) -0.13501(12) 0.0470(9) Uani 1 1 d D U . . .
C15_8 C -0.28202(15) 0.62686(13) -0.32569(12) 0.0465(9) Uani 1 1 d D U . . .
C16_8 C -0.26715(16) 0.58258(13) -0.33344(12) 0.0478(9) Uani 1 1 d D U . . .
H16_8 H -0.2401 0.5729 -0.3113 0.057 Uiso 1 1 calc R U . . .
C17_8 C -0.29090(16) 0.55180(14) -0.37299(12) 0.0471(9) Uani 1 1 d D U . . .
H17_8 H -0.2803 0.5214 -0.3775 0.057 Uiso 1 1 calc R U . . .
C18_8 C -0.33039(15) 0.56597(13) -0.40591(11) 0.0450(8) Uani 1 1 d D U . . .
C19_8 C -0.34652(15) 0.61037(14) -0.39726(12) 0.0465(9) Uani 1 1 d D U . . .
H19_8 H -0.3744 0.6201 -0.4188 0.056 Uiso 1 1 calc R U . . .
C20_8 C -0.32237(16) 0.64027(15) -0.35774(12) 0.0491(9) Uani 1 1 d D U . . .
H20_8 H -0.3336 0.6704 -0.3525 0.059 Uiso 1 1 calc R U . . .
C21_8 C -0.35184(14) 0.53564(13) -0.44948(11) 0.0429(8) Uani 1 1 d D U . . .
C22_8 C -0.31730(14) 0.51256(13) -0.47008(11) 0.0409(8) Uani 1 1 d D U . . .
H22_8 H -0.2803 0.5146 -0.4542 0.049 Uiso 1 1 calc R U . . .
C24_8 C -0.38580(15) 0.48349(14) -0.53407(13) 0.0461(9) Uani 1 1 d D U . . .
H24_8 H -0.3974 0.4658 -0.5632 0.055 Uiso 1 1 calc R U . . .
C25_8 C -0.42272(16) 0.50467(14) -0.51577(13) 0.0505(9) Uani 1 1 d D U . . .
H25_8 H -0.4597 0.5012 -0.5320 0.061 Uiso 1 1 calc R U . . .
C26_8 C -0.40621(15) 0.53118(14) -0.47339(13) 0.0504(9) Uani 1 1 d D U . . .
H26_8 H -0.4317 0.5462 -0.4607 0.060 Uiso 1 1 calc R U . . .
C27_8 C 0.00891(15) 0.65931(14) -0.06017(12) 0.0485(9) Uani 1 1 d D U . . .
C28_8 C 0.05851(16) 0.65060(15) -0.06898(14) 0.0539(10) Uani 1 1 d D U . . .
H28_8 H 0.0652 0.6567 -0.0958 0.065 Uiso 1 1 calc R U . . .
C29_8 C 0.09768(16) 0.63333(15) -0.03932(13) 0.0518(9) Uani 1 1 d D U . . .
H29_8 H 0.1308 0.6276 -0.0462 0.062 Uiso 1 1 calc R U . . .
C30_8 C 0.08983(15) 0.62413(15) 0.00039(12) 0.0520(9) Uani 1 1 d D U . . .
C31_8 C 0.03915(16) 0.63047(17) 0.00834(14) 0.0572(11) Uani 1 1 d D U . . .
H31_8 H 0.0320 0.6233 0.0347 0.069 Uiso 1 1 calc R U . . .
C32_8 C -0.00004(17) 0.64698(17) -0.02179(13) 0.0560(10) Uani 1 1 d D U . . .
H32_8 H -0.0344 0.6501 -0.0162 0.067 Uiso 1 1 calc R U . . .
C33_8 C 0.13350(15) 0.61011(15) 0.03439(12) 0.0508(9) Uani 1 1 d D U . . .
C34_8 C 0.17374(15) 0.58577(14) 0.02219(13) 0.0474(9) Uani 1 1 d D U . . .
H34_8 H 0.1717 0.5775 -0.0084 0.057 Uiso 1 1 calc R U . . .
C36_8 C 0.21916(19) 0.58496(18) 0.09560(13) 0.0592(11) Uani 1 1 d D U . . .
H36_8 H 0.2491 0.5770 0.1166 0.071 Uiso 1 1 calc R U . . .
C37_8 C 0.1800(2) 0.6081(2) 0.10993(15) 0.0686(13) Uani 1 1 d D U . . .
H37_8 H 0.1824 0.6152 0.1407 0.082 Uiso 1 1 calc R U . . .
C38_8 C 0.13729(19) 0.62100(19) 0.07952(13) 0.0629(12) Uani 1 1 d D U . . .
H38_8 H 0.1106 0.6373 0.0894 0.075 Uiso 1 1 calc R U . . .
C39_8 C -0.1328(2) 0.79775(15) -0.17393(18) 0.0751(15) Uani 1 1 d D U . . .
H39A_8 H -0.1201 0.8005 -0.2005 0.090 Uiso 1 1 calc R U . . .
H39B_8 H -0.1027 0.8110 -0.1476 0.090 Uiso 1 1 calc R U . . .
C40_8 C -0.1793(3) 0.8255(2) -0.1740(2) 0.103(2) Uani 1 1 d D U . . .
H40A_8 H -0.1692 0.8572 -0.1788 0.123 Uiso 1 1 calc R U . . .
H40B_8 H -0.2104 0.8109 -0.1991 0.123 Uiso 1 1 calc R U . . .
C41_8 C -0.1955(5) 0.8291(3) -0.1330(3) 0.133(3) Uani 1 1 d D U . . .
H41A_8 H -0.2142 0.7983 -0.1332 0.159 Uiso 1 1 calc R U . . .
H41B_8 H -0.1619 0.8339 -0.1086 0.159 Uiso 1 1 calc R U . . .
C42_8 C -0.2281(7) 0.8621(4) -0.1218(4) 0.182(4) Uani 1 1 d D U . . .
H42A_8 H -0.2635 0.8558 -0.1443 0.218 Uiso 1 1 calc R U . . .
H42B_8 H -0.2114 0.8930 -0.1235 0.218 Uiso 1 1 calc R U . . .
C43_8 C -0.2380(7) 0.8643(5) -0.0756(5) 0.180(5) Uani 1 1 d D U . . .
H43A_8 H -0.2729 0.8771 -0.0766 0.216 Uiso 1 1 calc R U . . .
H43B_8 H -0.2428 0.8319 -0.0705 0.216 Uiso 1 1 calc R U . . .
C44_8 C -0.1964(8) 0.8918(6) -0.0353(5) 0.220(6) Uani 1 1 d D U . . .
H44A_8 H -0.2087 0.8898 -0.0087 0.330 Uiso 1 1 calc R U . . .
H44B_8 H -0.1617 0.8791 -0.0325 0.330 Uiso 1 1 calc R U . . .
H44C_8 H -0.1920 0.9245 -0.0386 0.330 Uiso 1 1 calc R U . . .
S1_9 S -0.12944(5) 0.32477(5) -0.19564(4) 0.0674(4) Uani 1 1 d D U . . .
N8_9 N -0.12916(15) 0.21818(12) -0.21088(11) 0.0552(9) Uani 1 1 d D U . . .
N23_9 N 0.24338(13) 0.48034(11) 0.04426(10) 0.0447(7) Uani 1 1 d D U . . .
N35_9 N -0.30075(12) 0.39480(11) -0.53021(10) 0.0439(7) Uani 1 1 d D U . . .
C2_9 C -0.07925(15) 0.29322(13) -0.16981(12) 0.0471(9) Uani 1 1 d D U . . .
C3_9 C -0.03567(15) 0.31879(14) -0.13827(12) 0.0484(9) Uani 1 1 d D U . . .
H3_9 H -0.0322 0.3518 -0.1347 0.058 Uiso 1 1 calc R U . . .
C4_9 C 0.00367(15) 0.29729(13) -0.11135(12) 0.0474(9) Uani 1 1 d D U . . .
C5_9 C -0.00312(19) 0.24902(14) -0.11769(14) 0.0589(11) Uani 1 1 d D U . . .
H5_9 H 0.0221 0.2333 -0.0995 0.071 Uiso 1 1 calc R U . . .
C6_9 C -0.04659(18) 0.22328(15) -0.15058(14) 0.0613(12) Uani 1 1 d D U . . .
H6_9 H -0.0498 0.1903 -0.1546 0.074 Uiso 1 1 calc R U . . .
C7_9 C -0.08532(16) 0.24437(13) -0.17764(12) 0.0502(9) Uani 1 1 d D U . . .
C9_9 C -0.15780(16) 0.23722(13) -0.24676(12) 0.0513(9) Uani 1 1 d D U . . .
C10_9 C -0.18811(17) 0.20835(15) -0.28592(12) 0.0530(10) Uani 1 1 d D U . . .
H10_9 H -0.1893 0.1755 -0.2883 0.064 Uiso 1 1 calc R U . . .
C11_9 C -0.21637(17) 0.22700(14) -0.32122(13) 0.0525(10) Uani 1 1 d D U . . .
H11_9 H -0.2372 0.2066 -0.3472 0.063 Uiso 1 1 calc R U . . .
C12_9 C -0.21519(16) 0.27479(14) -0.31966(12) 0.0504(9) Uani 1 1 d D U . . .
C13_9 C -0.18518(17) 0.30375(15) -0.28058(13) 0.0537(10) Uani 1 1 d D U . . .
H13_9 H -0.1831 0.3366 -0.2785 0.064 Uiso 1 1 calc R U . . .
C14_9 C -0.15831(16) 0.28479(13) -0.24469(12) 0.0524(10) Uani 1 1 d D U . . .
C15_9 C 0.04939(15) 0.32632(13) -0.07735(12) 0.0463(9) Uani 1 1 d D U . . .
C16_9 C 0.08941(15) 0.30626(14) -0.05029(12) 0.0463(9) Uani 1 1 d D U . . .
H16_9 H 0.0878 0.2733 -0.0542 0.056 Uiso 1 1 calc R U . . .
C17_9 C 0.13153(16) 0.33325(13) -0.01782(12) 0.0459(9) Uani 1 1 d D U . . .
H17_9 H 0.1579 0.3186 0.0005 0.055 Uiso 1 1 calc R U . . .
C18_9 C 0.13548(15) 0.38165(13) -0.01187(12) 0.0445(8) Uani 1 1 d D U . . .
C19_9 C 0.09634(15) 0.40224(14) -0.03969(13) 0.0482(9) Uani 1 1 d D U . . .
H19_9 H 0.0985 0.4352 -0.0366 0.058 Uiso 1 1 calc R U . . .
C20_9 C 0.05457(16) 0.37472(13) -0.07167(13) 0.0498(9) Uani 1 1 d D U . . .
H20_9 H 0.0285 0.3893 -0.0904 0.060 Uiso 1 1 calc R U . . .
C21_9 C 0.18080(15) 0.41088(13) 0.02218(12) 0.0459(8) Uani 1 1 d D U . . .
C22_9 C 0.20195(15) 0.45291(13) 0.01456(12) 0.0456(9) Uani 1 1 d D U . . .
H22_9 H 0.1865 0.4626 -0.0127 0.055 Uiso 1 1 calc R U . . .
C24_9 C 0.26515(16) 0.46729(15) 0.08310(12) 0.0503(10) Uani 1 1 d D U . . .
H24_9 H 0.2945 0.4866 0.1040 0.060 Uiso 1 1 calc R U . . .
C25_9 C 0.24584(17) 0.42651(15) 0.09326(13) 0.0524(10) Uani 1 1 d D U . . .
H25_9 H 0.2611 0.4183 0.1212 0.063 Uiso 1 1 calc R U . . .
C26_9 C 0.20405(16) 0.39757(14) 0.06236(12) 0.0493(9) Uani 1 1 d D U . . .
H26_9 H 0.1913 0.3688 0.0685 0.059 Uiso 1 1 calc R U . . .
C27_9 C -0.24098(16) 0.29365(14) -0.35998(12) 0.0515(9) Uani 1 1 d D U . . .
C28_9 C -0.21670(17) 0.33367(14) -0.36948(13) 0.0513(9) Uani 1 1 d D U . . .
H28_9 H -0.1859 0.3509 -0.3483 0.062 Uiso 1 1 calc R U . . .
C29_9 C -0.23653(16) 0.34857(14) -0.40896(13) 0.0498(9) Uani 1 1 d D U . . .
H29_9 H -0.2191 0.3756 -0.4149 0.060 Uiso 1 1 calc R U . . .
C30_9 C -0.28208(16) 0.32423(13) -0.44018(12) 0.0488(9) Uani 1 1 d D U . . .
C31_9 C -0.30863(17) 0.28581(15) -0.42963(13) 0.0531(10) Uani 1 1 d D U . . .
H31_9 H -0.3410 0.2700 -0.4498 0.064 Uiso 1 1 calc R U . . .
C32_9 C -0.28802(16) 0.27071(15) -0.39010(13) 0.0526(10) Uani 1 1 d D U . . .
H32_9 H -0.3062 0.2444 -0.3835 0.063 Uiso 1 1 calc R U . . .
C33_9 C -0.29979(15) 0.33734(13) -0.48465(12) 0.0467(9) Uani 1 1 d D U . . .
C34_9 C -0.28866(15) 0.38284(13) -0.49025(13) 0.0466(9) Uani 1 1 d D U . . .
H34_9 H -0.2720 0.4060 -0.4650 0.056 Uiso 1 1 calc R U . . .
C36_9 C -0.32451(16) 0.36307(14) -0.56638(13) 0.0510(10) Uani 1 1 d D U . . .
H36_9 H -0.3319 0.3719 -0.5947 0.061 Uiso 1 1 calc R U . . .
C37_9 C -0.33856(19) 0.31741(15) -0.56318(14) 0.0618(12) Uani 1 1 d D U . . .
H37_9 H -0.3567 0.2953 -0.5889 0.074 Uiso 1 1 calc R U . . .
C38_9 C -0.32577(18) 0.30478(15) -0.52212(13) 0.0585(11) Uani 1 1 d D U . . .
H38_9 H -0.3348 0.2736 -0.5194 0.070 Uiso 1 1 calc R U . . .
C39_9 C -0.13545(19) 0.16789(15) -0.21357(15) 0.0590(11) Uani 1 1 d D U . . .
H39A_9 H -0.1741 0.1560 -0.2269 0.071 Uiso 1 1 calc R U . . .
H39B_9 H -0.1252 0.1609 -0.1832 0.071 Uiso 1 1 calc R U . . .
C40_9 C -0.1018(2) 0.14246(16) -0.24060(17) 0.0644(12) Uani 1 1 d D U . . .
H40A_9 H -0.1090 0.1520 -0.2699 0.077 Uiso 1 1 calc R U . . .
H40B_9 H -0.0629 0.1516 -0.2254 0.077 Uiso 1 1 calc R U . . .
C41_9 C -0.1136(2) 0.09007(19) -0.2472(2) 0.0738(14) Uani 1 1 d D U . . .
H41A_9 H -0.0874 0.0758 -0.2618 0.089 Uiso 1 1 calc R U . . .
H41B_9 H -0.1071 0.0810 -0.2176 0.089 Uiso 1 1 calc R U . . .
C42_9 C -0.1701(2) 0.06952(18) -0.27397(19) 0.0698(13) Uani 1 1 d D U . . .
H42A_9 H -0.1795 0.0828 -0.3014 0.084 Uiso 1 1 calc R U . . .
H42B_9 H -0.1961 0.0785 -0.2567 0.084 Uiso 1 1 calc R U . . .
C43_9 C -0.1756(3) 0.0170(2) -0.2862(2) 0.0848(17) Uani 1 1 d D U . . .
H43A_9 H -0.1521 0.0082 -0.3059 0.102 Uiso 1 1 calc R U . . .
H43B_9 H -0.1624 0.0040 -0.2589 0.102 Uiso 1 1 calc R U . . .
C44_9 C -0.2320(3) -0.0046(3) -0.3087(3) 0.103(2) Uani 1 1 d D U . . .
H44A_9 H -0.2324 -0.0385 -0.3156 0.154 Uiso 1 1 calc R U . . .
H44B_9 H -0.2554 0.0031 -0.2892 0.154 Uiso 1 1 calc R U . . .
H44C_9 H -0.2451 0.0073 -0.3362 0.154 Uiso 1 1 calc R U . . .
S1_10 S 0.18136(4) 0.33742(4) -0.34994(3) 0.0510(2) Uani 1 1 d D U . . .
N8_10 N 0.13254(15) 0.24996(12) -0.33154(12) 0.0555(9) Uani 1 1 d D U . . .
N23_10 N -0.21660(13) 0.43189(13) -0.56048(11) 0.0486(8) Uani 1 1 d D U . . .
N35_10 N 0.32834(12) 0.50770(11) 0.00631(10) 0.0427(7) Uani 1 1 d D U . . .
C2_10 C 0.11257(15) 0.31410(13) -0.37096(12) 0.0469(9) Uani 1 1 d D U . . .
C3_10 C 0.07738(15) 0.33707(14) -0.39965(12) 0.0475(9) Uani 1 1 d D U . . .
H3_10 H 0.0903 0.3650 -0.4073 0.057 Uiso 1 1 calc R U . . .
C4_10 C 0.02304(15) 0.31872(14) -0.41702(12) 0.0482(9) Uani 1 1 d D U . . .
C5_10 C 0.00521(17) 0.27875(14) -0.40368(13) 0.0528(10) Uani 1 1 d D U . . .
H5_10 H -0.0320 0.2669 -0.4140 0.063 Uiso 1 1 calc R U . . .
C6_10 C 0.04054(16) 0.25566(15) -0.37554(13) 0.0538(10) Uani 1 1 d D U . . .
H6_10 H 0.0274 0.2282 -0.3673 0.065 Uiso 1 1 calc R U . . .
C7_10 C 0.09507(16) 0.27288(13) -0.35959(12) 0.0510(9) Uani 1 1 d D U . . .
C9_10 C 0.17033(17) 0.27719(13) -0.29438(12) 0.0509(9) Uani 1 1 d D U . . .
C10_10 C 0.18464(17) 0.26273(15) -0.25338(12) 0.0525(10) Uani 1 1 d D U . . .
H10_10 H 0.1701 0.2331 -0.2503 0.063 Uiso 1 1 calc R U . . .
C11_10 C 0.21991(17) 0.29156(14) -0.21741(13) 0.0530(10) Uani 1 1 d D U . . .
H11_10 H 0.2308 0.2806 -0.1902 0.064 Uiso 1 1 calc R U . . .
C12_10 C 0.23991(16) 0.33606(13) -0.21985(12) 0.0493(9) Uani 1 1 d D U . . .
C13_10 C 0.22643(17) 0.35047(14) -0.26072(12) 0.0498(9) Uani 1 1 d D U . . .
H13_10 H 0.2403 0.3805 -0.2634 0.060 Uiso 1 1 calc R U . . .
C14_10 C 0.19262(16) 0.32096(13) -0.29768(12) 0.0488(9) Uani 1 1 d D U . . .
C15_10 C -0.01584(15) 0.34136(14) -0.44828(12) 0.0495(9) Uani 1 1 d D U . . .
C16_10 C -0.06631(15) 0.34814(15) -0.44181(14) 0.0522(9) Uani 1 1 d D U . . .
H16_10 H -0.0749 0.3401 -0.4163 0.063 Uiso 1 1 calc R U . . .
C17_10 C -0.10464(16) 0.36654(15) -0.47193(13) 0.0505(9) Uani 1 1 d D U . . .
H17_10 H -0.1391 0.3707 -0.4669 0.061 Uiso 1 1 calc R U . . .
C18_10 C -0.09288(15) 0.37885(15) -0.50935(12) 0.0520(10) Uani 1 1 d D U . . .
C19_10 C -0.04156(16) 0.37328(18) -0.51523(13) 0.0576(11) Uani 1 1 d D U . . .
H19_10 H -0.0327 0.3817 -0.5405 0.069 Uiso 1 1 calc R U . . .
C20_10 C -0.00339(16) 0.35572(17) -0.48491(13) 0.0544(10) Uani 1 1 d D U . . .
H20_10 H 0.0318 0.3534 -0.4890 0.065 Uiso 1 1 calc R U . . .
C21_10 C -0.13525(15) 0.39510(16) -0.54318(12) 0.0521(10) Uani 1 1 d D U . . .
C22_10 C -0.17591(15) 0.41880(15) -0.53110(13) 0.0484(9) Uani 1 1 d D U . . .
H22_10 H -0.1747 0.4260 -0.5006 0.058 Uiso 1 1 calc R U . . .
C24_10 C -0.21876(17) 0.42272(18) -0.60367(13) 0.0572(11) Uani 1 1 d D U . . .
H24_10 H -0.2480 0.4318 -0.6244 0.069 Uiso 1 1 calc R U . . .
C25_10 C -0.17983(19) 0.4005(2) -0.61862(15) 0.0712(14) Uani 1 1 d D U . . .
H25_10 H -0.1817 0.3948 -0.6493 0.085 Uiso 1 1 calc R U . . .
C26_10 C -0.13773(18) 0.3865(2) -0.58839(14) 0.0670(13) Uani 1 1 d D U . . .
H26_10 H -0.1105 0.3711 -0.5983 0.080 Uiso 1 1 calc R U . . .
C27_10 C 0.27208(16) 0.36844(13) -0.17949(12) 0.0492(9) Uani 1 1 d D U . . .
C28_10 C 0.26198(17) 0.41469(14) -0.17135(13) 0.0494(9) Uani 1 1 d D U . . .
H28_10 H 0.2369 0.4264 -0.1934 0.059 Uiso 1 1 calc R U . . .
C29_10 C 0.28774(17) 0.44388(14) -0.13184(12) 0.0513(10) Uani 1 1 d D U . . .
H29_10 H 0.2800 0.4752 -0.1270 0.062 Uiso 1 1 calc R U . . .
C30_10 C 0.32509(15) 0.42766(13) -0.09891(12) 0.0462(8) Uani 1 1 d D U . . .
C31_10 C 0.33723(17) 0.38231(14) -0.10745(13) 0.0531(10) Uani 1 1 d D U . . .
H31_10 H 0.3642 0.3713 -0.0861 0.064 Uiso 1 1 calc R U . . .
C32_10 C 0.31026(17) 0.35264(15) -0.14707(13) 0.0534(10) Uani 1 1 d D U . . .
H32_10 H 0.3180 0.3213 -0.1520 0.064 Uiso 1 1 calc R U . . .
C33_10 C 0.34668(15) 0.45619(13) -0.05389(12) 0.0467(9) Uani 1 1 d D U . . .
C34_10 C 0.31286(16) 0.48333(13) -0.03558(12) 0.0450(8) Uani 1 1 d D U . . .
H34_10 H 0.2774 0.4848 -0.0532 0.054 Uiso 1 1 calc R U . . .
C36_10 C 0.37898(16) 0.50676(15) 0.03107(14) 0.0530(10) Uani 1 1 d D U . . .
H36_10 H 0.3902 0.5241 0.0604 0.064 Uiso 1 1 calc R U . . .
C37_10 C 0.41464(17) 0.48134(16) 0.01493(14) 0.0602(12) Uani 1 1 d D U . . .
H37_10 H 0.4504 0.4815 0.0329 0.072 Uiso 1 1 calc R U . . .
C38_10 C 0.39886(17) 0.45519(16) -0.02764(14) 0.0577(11) Uani 1 1 d D U . . .
H38_10 H 0.4233 0.4369 -0.0387 0.069 Uiso 1 1 calc R U . . .
C39_10 C 0.1177(2) 0.20092(15) -0.33120(16) 0.0673(13) Uani 1 1 d D U . . .
H39A_10 H 0.0888 0.1876 -0.3584 0.081 Uiso 1 1 calc R U . . .
H39B_10 H 0.1031 0.1985 -0.3054 0.081 Uiso 1 1 calc R U . . .
C40_10 C 0.1659(3) 0.1728(2) -0.3287(2) 0.0924(18) Uani 1 1 d D U . . .
H40A_10 H 0.1957 0.1873 -0.3025 0.111 Uiso 1 1 calc R U . . .
H40B_10 H 0.1552 0.1409 -0.3249 0.111 Uiso 1 1 calc R U . . .
C41_10 C 0.1855(4) 0.1705(3) -0.3693(3) 0.120(3) Uani 1 1 d D U . . .
H41A_10 H 0.1536 0.1625 -0.3953 0.144 Uiso 1 1 calc R U . . .
H41B_10 H 0.2019 0.2020 -0.3696 0.144 Uiso 1 1 calc R U . . .
C42_10 C 0.2251(5) 0.1375(4) -0.3754(4) 0.145(3) Uani 1 1 d D U . . .
H42A_10 H 0.2098 0.1058 -0.3745 0.174 Uiso 1 1 calc R U . . .
H42B_10 H 0.2583 0.1461 -0.3506 0.174 Uiso 1 1 calc R U . . .
C43_10 C 0.2401(6) 0.1370(4) -0.4192(4) 0.165(4) Uani 1 1 d D U . . .
H43A_10 H 0.2447 0.1696 -0.4237 0.198 Uiso 1 1 calc R U . . .
H43B_10 H 0.2756 0.1249 -0.4162 0.198 Uiso 1 1 calc R U . . .
C44_10 C 0.2017(7) 0.1097(5) -0.4592(5) 0.201(6) Uani 1 1 d D U . . .
H44A_10 H 0.2155 0.1120 -0.4850 0.301 Uiso 1 1 calc R U . . .
H44B_10 H 0.1975 0.0770 -0.4559 0.301 Uiso 1 1 calc R U . . .
H44C_10 H 0.1665 0.1218 -0.4634 0.301 Uiso 1 1 calc R U . . .
S1_11 S -0.17403(4) 0.48193(4) -0.39864(3) 0.0492(2) Uani 1 1 d D U . . .
O2_11 O -0.16025(13) 0.44358(12) -0.42593(10) 0.0640(9) Uani 1 1 d D U . . .
O3_11 O -0.18471(12) 0.52259(11) -0.41953(10) 0.0526(7) Uani 1 1 d D U . . .
O4_11 O -0.21649(12) 0.46698(11) -0.37956(11) 0.0581(8) Uani 1 1 d D U . . .
O23_11 O 0.04426(16) 0.58462(11) -0.23424(13) 0.0851(13) Uani 1 1 d D U . . .
O24_11 O -0.05961(15) 0.41223(11) -0.26500(11) 0.0653(9) Uani 1 1 d D U . . .
C5_11 C -0.11503(15) 0.50088(13) -0.35332(11) 0.0455(8) Uani 1 1 d D U . . .
C6_11 C -0.08535(17) 0.54372(14) -0.34790(14) 0.0538(10) Uani 1 1 d D U . . .
H6_11 H -0.0953 0.5634 -0.3691 0.065 Uiso 1 1 calc R U . . .
C7_11 C -0.04091(18) 0.55787(15) -0.31128(15) 0.0609(12) Uani 1 1 d D U . . .
H7_11 H -0.0211 0.5876 -0.3070 0.073 Uiso 1 1 calc R U . . .
C8_11 C -0.02556(16) 0.52870(13) -0.28124(13) 0.0525(10) Uani 1 1 d D U . . .
C9_11 C -0.05406(16) 0.48453(13) -0.28776(12) 0.0497(9) Uani 1 1 d D U . . .
C10_11 C -0.09883(16) 0.47103(13) -0.32387(12) 0.0467(9) Uani 1 1 d D U . . .
H10_11 H -0.1185 0.4412 -0.3284 0.056 Uiso 1 1 calc R U . . .
C11_11 C 0.02167(19) 0.54513(14) -0.24183(15) 0.0659(13) Uani 1 1 d D U . . .
C12_11 C 0.03861(18) 0.51202(13) -0.21151(13) 0.0603(12) Uani 1 1 d D U . . .
C13_11 C 0.01083(17) 0.46734(13) -0.21907(13) 0.0551(10) Uani 1 1 d D U . . .
C14_11 C -0.03658(17) 0.45185(14) -0.25738(13) 0.0523(10) Uani 1 1 d D U . . .
C15_11 C 0.0834(2) 0.52534(15) -0.17474(15) 0.0779(17) Uani 1 1 d D U . . .
H15_11 H 0.1019 0.5558 -0.1693 0.094 Uiso 1 1 calc R U . . .
C16_11 C 0.10134(18) 0.49530(14) -0.14637(13) 0.0728(14) Uani 1 1 d D U . . .
C17_11 C 0.0729(2) 0.45154(16) -0.15358(15) 0.0719(14) Uani 1 1 d D U . . .
H17_11 H 0.0844 0.4308 -0.1338 0.086 Uiso 1 1 calc R U . . .
C18_11 C 0.0279(2) 0.43777(16) -0.18931(14) 0.0622(12) Uani 1 1 d D U . . .
H18_11 H 0.0085 0.4079 -0.1935 0.075 Uiso 1 1 calc R U . . .
S19_11a S 0.14538(9) 0.50925(6) -0.09287(7) 0.0406(7) Uani 0.506(4) 1 d D U P D
1
O20_11a O 0.1827(7) 0.4734(5) -0.0922(6) 0.054(3) Uani 0.506(4) 1 d D U P D 1
O21_11a O 0.1711(4) 0.5547(3) -0.0940(3) 0.0471(19) Uani 0.506(4) 1 d D U P D 1
O22_11a O 0.1170(2) 0.50955(18) -0.05899(16) 0.0487(14) Uani 0.506(4) 1 d D U P
D 1
S19_11b S 0.17106(10) 0.51717(9) -0.10777(8) 0.0486(7) Uani 0.494(4) 1 d D U P
D 2
O20_11b O 0.2118(3) 0.5289(3) -0.1296(2) 0.0663(18) Uani 0.494(4) 1 d D U P D 2
O21_11b O 0.1799(8) 0.4776(6) -0.0851(6) 0.059(3) Uani 0.494(4) 1 d D U P D 2
O22_11b O 0.1605(5) 0.5576(3) -0.0814(3) 0.061(3) Uani 0.494(4) 1 d D U P D 2
S1_12 S 0.60362(6) 0.42064(6) 0.33954(4) 0.0764(4) Uani 1 1 d D U . . .
S19_12 S 0.49840(5) 0.62904(4) 0.08401(4) 0.0580(3) Uani 1 1 d D U . . .
O2_12 O 0.65380(14) 0.44489(14) 0.36492(11) 0.0734(10) Uani 1 1 d D U . . .
O3_12 O 0.6079(3) 0.37189(17) 0.32798(16) 0.151(3) Uani 1 1 d D U . . .
O4_12 O 0.56045(19) 0.4289(3) 0.35900(16) 0.146(2) Uani 1 1 d D U . . .
O20_12 O 0.48295(14) 0.67323(12) 0.10351(12) 0.0714(9) Uani 1 1 d D U . . .
O21_12 O 0.53768(13) 0.63650(11) 0.05998(10) 0.0605(8) Uani 1 1 d D U . . .
O22_12 O 0.45327(13) 0.59575(12) 0.05971(12) 0.0715(9) Uani 1 1 d D U . . .
O23_12 O 0.50098(19) 0.46327(13) 0.13373(12) 0.0913(14) Uani 1 1 d D U . . .
O24_12 O 0.64612(17) 0.57073(16) 0.27223(12) 0.0988(14) Uani 1 1 d D U . . .
C5_12 C 0.58667(19) 0.43913(16) 0.28763(13) 0.0702(13) Uani 1 1 d D U . . .
C6_12 C 0.5512(2) 0.41047(18) 0.25110(15) 0.0772(15) Uani 1 1 d D U . . .
H6_12 H 0.5387 0.3798 0.2532 0.093 Uiso 1 1 calc R U . . .
C7_12 C 0.5342(2) 0.42653(17) 0.21168(15) 0.0757(14) Uani 1 1 d D U . . .
H7_12 H 0.5095 0.4070 0.1870 0.091 Uiso 1 1 calc R U . . .
C8_12 C 0.55282(19) 0.47066(16) 0.20785(14) 0.0665(12) Uani 1 1 d D U . . .
C9_12 C 0.59004(19) 0.49948(17) 0.24455(14) 0.0698(13) Uani 1 1 d D U . . .
C10_12 C 0.60598(19) 0.48345(17) 0.28433(14) 0.0687(13) Uani 1 1 d D U . . .
H10_12 H 0.6302 0.5029 0.3093 0.082 Uiso 1 1 calc R U . . .
C11_12 C 0.5315(2) 0.48866(16) 0.16670(15) 0.0726(14) Uani 1 1 d D U . . .
C12_12 C 0.54645(18) 0.53855(15) 0.16570(14) 0.0628(11) Uani 1 1 d D U . . .
C13_12 C 0.58397(18) 0.56657(17) 0.20239(14) 0.0708(13) Uani 1 1 d D U . . .
C14_12 C 0.6090(2) 0.54758(19) 0.24215(15) 0.0753(14) Uani 1 1 d D U . . .
C15_12 C 0.52232(18) 0.55745(14) 0.12942(14) 0.0589(11) Uani 1 1 d D U . . .
H15_12 H 0.4985 0.5381 0.1041 0.071 Uiso 1 1 calc R U . . .
C16_12 C 0.53269(16) 0.60477(15) 0.12977(13) 0.0605(11) Uani 1 1 d D U . . .
C17_12 C 0.5685(2) 0.63254(18) 0.16604(15) 0.0775(15) Uani 1 1 d D U . . .
H17_12 H 0.5750 0.6650 0.1667 0.093 Uiso 1 1 calc R U . . .
C18_12 C 0.5950(2) 0.61322(18) 0.20142(16) 0.0835(16) Uani 1 1 d D U . . .
H18_12 H 0.6213 0.6323 0.2254 0.100 Uiso 1 1 calc R U . . .
S19_13 S 0.36624(6) 0.40795(6) 0.18696(4) 0.0750(4) Uani 1 1 d D U . . .
O20_13 O 0.31298(14) 0.38971(15) 0.18738(11) 0.0851(12) Uani 1 1 d D U . . .
O21_13 O 0.36534(18) 0.44213(16) 0.15856(11) 0.0997(14) Uani 1 1 d D U . . .
O22_13 O 0.40082(17) 0.37280(16) 0.18042(14) 0.1043(14) Uani 1 1 d D U . . .
O23_13 O 0.50090(15) 0.56052(14) 0.26063(10) 0.0751(10) Uani 1 1 d D U . . .
O24_13 O 0.46054(12) 0.50509(11) 0.40342(9) 0.0582(8) Uani 1 1 d D U . . .
C5_13 C 0.57485(19) 0.61972(17) 0.42243(13) 0.0775(15) Uani 1 1 d D U . . .
C6_13 C 0.5893(2) 0.6316(2) 0.38637(14) 0.0888(19) Uani 1 1 d D U . . .
H6_13 H 0.6164 0.6568 0.3902 0.107 Uiso 1 1 calc R U . . .
C7_13 C 0.5642(2) 0.60664(18) 0.34436(15) 0.0752(15) Uani 1 1 d D U . . .
H7_13 H 0.5738 0.6152 0.3194 0.090 Uiso 1 1 calc R U . . .
C8_13 C 0.52516(16) 0.56925(15) 0.33837(12) 0.0555(10) Uani 1 1 d D U . . .
C9_13 C 0.51184(15) 0.55638(14) 0.37540(12) 0.0497(9) Uani 1 1 d D U . . .
C10_13 C 0.53604(17) 0.58260(15) 0.41718(13) 0.0601(11) Uani 1 1 d D U . . .
H10_13 H 0.5259 0.5750 0.4423 0.072 Uiso 1 1 calc R U . . .
C11_13 C 0.49598(17) 0.54541(16) 0.29301(13) 0.0564(10) Uani 1 1 d D U . . .
C12_13 C 0.45888(15) 0.50277(14) 0.28862(12) 0.0494(9) Uani 1 1 d D U . . .
C13_13 C 0.44640(14) 0.48920(13) 0.32587(12) 0.0453(8) Uani 1 1 d D U . . .
C14_13 C 0.47140(15) 0.51586(14) 0.37079(12) 0.0480(9) Uani 1 1 d D U . . .
C15_13 C 0.43397(16) 0.47756(15) 0.24679(13) 0.0554(10) Uani 1 1 d D U . . .
H15_13 H 0.4424 0.4866 0.2215 0.066 Uiso 1 1 calc R U . . .
C16_13 C 0.39716(16) 0.43958(15) 0.24172(12) 0.0559(10) Uani 1 1 d D U . . .
C17_13 C 0.38375(17) 0.42635(17) 0.27782(13) 0.0600(11) Uani 1 1 d D U . . .
H17_13 H 0.3574 0.4006 0.2738 0.072 Uiso 1 1 calc R U . . .
C18_13 C 0.40872(16) 0.45061(15) 0.31972(13) 0.0544(10) Uani 1 1 d D U . . .
H18_13 H 0.4002 0.4409 0.3447 0.065 Uiso 1 1 calc R U . . .
S1_13c S 0.59076(9) 0.66301(7) 0.47297(6) 0.0558(7) Uani 0.552(4) 1 d D U P E 3
O2_13c O 0.5548(2) 0.6982(2) 0.4692(2) 0.0747(18) Uani 0.552(4) 1 d D U P E 3
O3_13c O 0.6467(5) 0.6812(5) 0.4760(7) 0.074(4) Uani 0.552(4) 1 d D U P E 3
O4_13c O 0.5867(7) 0.6358(7) 0.5066(5) 0.073(4) Uani 0.552(4) 1 d D U P E 3
S1_13d S 0.62121(11) 0.63623(9) 0.47739(8) 0.0555(8) Uani 0.448(4) 1 d D U P E
4
O2_13d O 0.6633(3) 0.6060(2) 0.4869(2) 0.070(2) Uani 0.448(4) 1 d D U P E 4
O3_13d O 0.6419(7) 0.6841(5) 0.4780(8) 0.064(4) Uani 0.448(4) 1 d D U P E 4
O4_13d O 0.5839(8) 0.6362(8) 0.5057(6) 0.067(5) Uani 0.448(4) 1 d D U P E 4
O23_14 O 0.9482(3) 1.02702(17) 0.67369(16) 0.124(2) Uani 1 1 d D U . . .
O24_14 O 1.0500(3) 0.97478(18) 0.82411(17) 0.129(2) Uani 1 1 d D U . . .
C5_14 C 1.09507(17) 1.10822(14) 0.80645(15) 0.0666(12) Uani 1 1 d D U . . .
C6_14 C 1.0717(3) 1.12054(19) 0.76593(18) 0.0887(19) Uani 1 1 d D U . . .
H6_14 H 1.0835 1.1497 0.7599 0.106 Uiso 1 1 calc R U . . .
C7_14 C 1.0312(3) 1.09058(19) 0.73406(19) 0.096(2) Uani 1 1 d D U . . .
H7_14 H 1.0142 1.1000 0.7070 0.115 Uiso 1 1 calc R U . . .
C8_14 C 1.0158(2) 1.04716(16) 0.74180(15) 0.0692(13) Uani 1 1 d D U . . .
C9_14 C 1.03885(18) 1.03423(15) 0.78149(15) 0.0658(12) Uani 1 1 d D U . . .
C10_14 C 1.0786(2) 1.06504(15) 0.81397(17) 0.0725(14) Uani 1 1 d D U . . .
H10_14 H 1.0944 1.0561 0.8415 0.087 Uiso 1 1 calc R U . . .
C11_14 C 0.9728(2) 1.01451(17) 0.70674(17) 0.0778(15) Uani 1 1 d D U . . .
C12_14 C 0.95799(17) 0.96869(15) 0.71628(14) 0.0615(11) Uani 1 1 d D U . . .
C13_14 C 0.9815(2) 0.95506(17) 0.75597(16) 0.0771(15) Uani 1 1 d D U . . .
C14_14 C 1.0243(2) 0.98730(19) 0.79090(18) 0.0876(18) Uani 1 1 d D U . . .
C15_14 C 0.9191(2) 0.93707(15) 0.68346(18) 0.0727(14) Uani 1 1 d D U . . .
H15_14 H 0.9037 0.9456 0.6557 0.087 Uiso 1 1 calc R U . . .
C16_14 C 0.90294(18) 0.89374(15) 0.69113(15) 0.0708(13) Uani 1 1 d D U . . .
C17_14 C 0.9272(2) 0.8807(2) 0.73117(18) 0.0899(18) Uani 1 1 d D U . . .
H17_14 H 0.9162 0.8511 0.7367 0.108 Uiso 1 1 calc R U . . .
C18_14 C 0.9671(3) 0.91028(19) 0.7630(2) 0.0908(19) Uani 1 1 d D U . . .
H18_14 H 0.9847 0.9004 0.7896 0.109 Uiso 1 1 calc R U . . .
S1_14e S 1.14919(18) 1.14787(15) 0.84334(13) 0.0522(9) Uani 0.607(13) 1 d D U P
F 5
O2_14e O 1.1236(4) 1.1696(4) 0.8759(3) 0.060(2) Uani 0.607(13) 1 d D U P F 5
O3_14e O 1.1660(3) 1.1807(2) 0.8187(2) 0.0513(16) Uani 0.607(13) 1 d D U P F 5
O4_14e O 1.1903(3) 1.1202(2) 0.8618(3) 0.068(2) Uani 0.607(13) 1 d D U P F 5
S1_14f S 1.1385(3) 1.1459(3) 0.8558(3) 0.069(2) Uani 0.393(13) 1 d D U P F 6
O2_14f O 1.1057(5) 1.1759(5) 0.8736(4) 0.051(3) Uani 0.393(13) 1 d D U P F 6
O3_14f O 1.1746(5) 1.1700(5) 0.8344(6) 0.082(4) Uani 0.393(13) 1 d D U P F 6
O4_14f O 1.1666(6) 1.1185(3) 0.8864(5) 0.095(4) Uani 0.393(13) 1 d D U P F 6
S19_14g S 0.8503(2) 0.85231(15) 0.65494(17) 0.0489(11) Uani 0.497(13) 1 d D U P
G 7
O20_14g O 0.8319(3) 0.8200(3) 0.6795(3) 0.0510(19) Uani 0.497(13) 1 d D U P G 7
O21_14g O 0.8094(3) 0.8791(2) 0.6354(3) 0.070(3) Uani 0.497(13) 1 d D U P G 7
O22_14g O 0.8775(5) 0.8292(4) 0.6237(3) 0.054(2) Uani 0.497(13) 1 d D U P G 7
S19_14h S 0.8612(2) 0.8560(2) 0.6417(2) 0.0670(15) Uani 0.503(13) 1 d D U P G 8
O20_14h O 0.8242(4) 0.8327(4) 0.6620(5) 0.089(3) Uani 0.503(13) 1 d D U P G 8
O21_14h O 0.8340(5) 0.8816(3) 0.6094(4) 0.095(4) Uani 0.503(13) 1 d D U P G 8
O22_14h O 0.8957(5) 0.8250(4) 0.6264(4) 0.059(3) Uani 0.503(13) 1 d D U P G 8
S2_15 S 0.39849(6) 0.35912(5) 0.03687(4) 0.0709(4) Uani 1 1 d D U . . .
O1_15 O 0.36496(14) 0.31504(12) 0.00934(11) 0.0645(9) Uani 1 1 d D U . . .
C3_15 C 0.4377(3) 0.3426(2) 0.08643(19) 0.095(2) Uani 1 1 d D U . . .
H3A_15 H 0.4604 0.3701 0.1057 0.143 Uiso 1 1 calc R U . . .
H3B_15 H 0.4133 0.3297 0.1020 0.143 Uiso 1 1 calc R U . . .
H3C_15 H 0.4607 0.3192 0.0786 0.143 Uiso 1 1 calc R U . . .
C4_15 C 0.3535(3) 0.3906(2) 0.0591(2) 0.100(2) Uani 1 1 d D U . . .
H4A_15 H 0.3727 0.4199 0.0775 0.150 Uiso 1 1 calc R U . . .
H4B_15 H 0.3244 0.3973 0.0350 0.150 Uiso 1 1 calc R U . . .
H4C_15 H 0.3380 0.3723 0.0773 0.150 Uiso 1 1 calc R U . . .
S2_16 S 0.48710(11) 0.28111(10) 0.27372(10) 0.1274(8) Uani 1 1 d D U . . .
O1_16 O 0.4448(3) 0.2419(2) 0.2655(3) 0.147(2) Uani 1 1 d D U . . .
C3_16 C 0.5320(5) 0.2791(4) 0.3254(4) 0.179(5) Uani 1 1 d D U . . .
H3A_16 H 0.5613 0.3047 0.3327 0.268 Uiso 1 1 calc R U . . .
H3B_16 H 0.5124 0.2822 0.3484 0.268 Uiso 1 1 calc R U . . .
H3C_16 H 0.5473 0.2493 0.3240 0.268 Uiso 1 1 calc R U . . .
C4_16 C 0.4577(4) 0.3299(3) 0.2953(4) 0.158(4) Uani 1 1 d D U . . .
H4A_16 H 0.4835 0.3580 0.3017 0.237 Uiso 1 1 calc R U . . .
H4B_16 H 0.4247 0.3340 0.2733 0.237 Uiso 1 1 calc R U . . .
H4C_16 H 0.4488 0.3246 0.3225 0.237 Uiso 1 1 calc R U . . .
S2_17 S 0.54948(8) 0.35981(8) 0.44188(11) 0.1363(10) Uani 1 1 d D U . . .
O1_17 O 0.5301(2) 0.30952(19) 0.4276(3) 0.150(3) Uani 1 1 d D U . . .
C3_17 C 0.5493(4) 0.3737(5) 0.4985(3) 0.187(5) Uani 1 1 d D U . . .
H3A_17 H 0.5619 0.4068 0.5097 0.281 Uiso 1 1 calc R U . . .
H3B_17 H 0.5125 0.3671 0.5012 0.281 Uiso 1 1 calc R U . . .
H3C_17 H 0.5735 0.3549 0.5158 0.281 Uiso 1 1 calc R U . . .
C4_17 C 0.4956(3) 0.3875(3) 0.4203(3) 0.143(3) Uani 1 1 d D U . . .
H4A_17 H 0.5056 0.4213 0.4285 0.214 Uiso 1 1 calc R U . . .
H4B_17 H 0.4849 0.3785 0.3879 0.214 Uiso 1 1 calc R U . . .
H4C_17 H 0.4652 0.3787 0.4320 0.214 Uiso 1 1 calc R U . . .
S2_18 S 0.39258(5) 0.56060(5) 0.16582(4) 0.0669(3) Uani 1 1 d D U . . .
O1_18 O 0.34807(15) 0.56118(13) 0.12424(11) 0.0737(10) Uani 1 1 d D U . . .
C3_18 C 0.3574(2) 0.5567(2) 0.20712(15) 0.0741(14) Uani 1 1 d D U . . .
H3A_18 H 0.3835 0.5561 0.2355 0.111 Uiso 1 1 calc R U . . .
H3B_18 H 0.3373 0.5837 0.2102 0.111 Uiso 1 1 calc R U . . .
H3C_18 H 0.3321 0.5281 0.1984 0.111 Uiso 1 1 calc R U . . .
C4_18 C 0.4229(2) 0.61800(19) 0.18465(18) 0.0779(15) Uani 1 1 d D U . . .
H4A_18 H 0.4521 0.6195 0.2117 0.117 Uiso 1 1 calc R U . . .
H4B_18 H 0.4377 0.6286 0.1618 0.117 Uiso 1 1 calc R U . . .
H4C_18 H 0.3958 0.6380 0.1911 0.117 Uiso 1 1 calc R U . . .
S2_19 S 0.34651(7) 0.56613(7) 0.33174(7) 0.1024(6) Uani 1 1 d D U . . .
O1_19 O 0.39662(17) 0.59168(17) 0.32903(17) 0.1004(13) Uani 1 1 d D U . . .
C3_19 C 0.3490(3) 0.5736(2) 0.3893(2) 0.0917(18) Uani 1 1 d D U . . .
H3A_19 H 0.3163 0.5571 0.3929 0.138 Uiso 1 1 calc R U . . .
H3B_19 H 0.3810 0.5609 0.4052 0.138 Uiso 1 1 calc R U . . .
H3C_19 H 0.3510 0.6068 0.4013 0.138 Uiso 1 1 calc R U . . .
C4_19 C 0.2957(3) 0.6030(3) 0.3177(3) 0.144(3) Uani 1 1 d D U . . .
H4A_19 H 0.2609 0.5880 0.3188 0.216 Uiso 1 1 calc R U . . .
H4B_19 H 0.3050 0.6325 0.3387 0.216 Uiso 1 1 calc R U . . .
H4C_19 H 0.2930 0.6090 0.2876 0.216 Uiso 1 1 calc R U . . .
S2_20 S 0.37459(10) 0.26185(10) 0.15842(9) 0.1288(8) Uani 1 1 d D U . . .
O1_20 O 0.3480(3) 0.2662(3) 0.1130(2) 0.174(3) Uani 1 1 d D U . . .
C3_20 C 0.3291(4) 0.2726(4) 0.1915(3) 0.152(4) Uani 1 1 d D U . . .
H3A_20 H 0.3467 0.2697 0.2221 0.228 Uiso 1 1 calc R U . . .
H3B_20 H 0.3187 0.3040 0.1909 0.228 Uiso 1 1 calc R U . . .
H3C_20 H 0.2968 0.2499 0.1799 0.228 Uiso 1 1 calc R U . . .
C4_20 C 0.3714(6) 0.2015(3) 0.1588(4) 0.181(4) Uani 1 1 d D U . . .
H4A_20 H 0.3888 0.1963 0.1887 0.272 Uiso 1 1 calc R U . . .
H4B_20 H 0.3335 0.1879 0.1500 0.272 Uiso 1 1 calc R U . . .
H4C_20 H 0.3902 0.1867 0.1379 0.272 Uiso 1 1 calc R U . . .
S2_21h S -0.02291(16) 0.48560(10) -0.06699(11) 0.0877(11) Uani 0.661(8) 1 d D U
P H 8
O1_21h O -0.0418(5) 0.4407(3) -0.0950(3) 0.085(2) Uani 0.661(8) 1 d D U P H 8
C3_21h C -0.0779(4) 0.5074(4) -0.0488(4) 0.096(3) Uani 0.661(8) 1 d D U P H 8
H3A_21h H -0.0657 0.5379 -0.0297 0.143 Uiso 0.661(8) 1 calc R U P H 8
H3B_21h H -0.1070 0.5104 -0.0746 0.143 Uiso 0.661(8) 1 calc R U P H 8
H3C_21h H -0.0912 0.4858 -0.0322 0.143 Uiso 0.661(8) 1 calc R U P H 8
C4_21h C -0.0135(8) 0.5271(5) -0.0996(5) 0.085(4) Uani 0.661(8) 1 d D U P H 8
H4A_21h H -0.0007 0.5575 -0.0805 0.128 Uiso 0.661(8) 1 calc R U P H 8
H4B_21h H 0.0133 0.5180 -0.1156 0.128 Uiso 0.661(8) 1 calc R U P H 8
H4C_21h H -0.0480 0.5289 -0.1209 0.128 Uiso 0.661(8) 1 calc R U P H 8
S2_22i S -0.0573(4) 0.4830(2) -0.0895(4) 0.128(3) Uani 0.339(8) 1 d D U P H 9
O1_22i O -0.0507(14) 0.4367(6) -0.1086(10) 0.152(10) Uani 0.339(8) 1 d D U P H
9
C3_22i C -0.0229(16) 0.4963(10) -0.0328(6) 0.188(11) Uani 0.339(8) 1 d D U P H
9
H3A_22i H -0.0280 0.5281 -0.0206 0.282 Uiso 0.339(8) 1 calc R U P H 9
H3B_22i H -0.0372 0.4744 -0.0170 0.282 Uiso 0.339(8) 1 calc R U P H 9
H3C_22i H 0.0158 0.4940 -0.0291 0.282 Uiso 0.339(8) 1 calc R U P H 9
C4_22i C -0.0212(16) 0.5251(9) -0.1072(13) 0.127(9) Uani 0.339(8) 1 d D U P H 9
H4A_22i H -0.0268 0.5561 -0.0935 0.190 Uiso 0.339(8) 1 calc R U P H 9
H4B_22i H 0.0174 0.5213 -0.0987 0.190 Uiso 0.339(8) 1 calc R U P H 9
H4C_22i H -0.0338 0.5217 -0.1395 0.190 Uiso 0.339(8) 1 calc R U P H 9
S2_23 S 0.51395(13) 0.24762(11) 0.11954(15) 0.1675(13) Uani 1 1 d D U . . .
O1_23 O 0.4959(5) 0.2048(3) 0.1269(4) 0.231(5) Uani 1 1 d D U . . .
C3_23 C 0.5841(3) 0.2483(3) 0.1210(4) 0.151(4) Uani 1 1 d D U . . .
H3A_23 H 0.5975 0.2785 0.1158 0.227 Uiso 1 1 calc R U . . .
H3B_23 H 0.6046 0.2432 0.1501 0.227 Uiso 1 1 calc R U . . .
H3C_23 H 0.5885 0.2236 0.0980 0.227 Uiso 1 1 calc R U . . .
C4_23 C 0.5237(4) 0.2931(3) 0.1637(3) 0.132(3) Uani 1 1 d D U . . .
H4A_23 H 0.5365 0.3219 0.1555 0.197 Uiso 1 1 calc R U . . .
H4B_23 H 0.4895 0.2967 0.1715 0.197 Uiso 1 1 calc R U . . .
H4C_23 H 0.5508 0.2864 0.1892 0.197 Uiso 1 1 calc R U . . .
S2_24 S 0.63730(14) 0.71966(17) 0.32205(11) 0.1940(18) Uani 1 1 d D U . . .
O1_24 O 0.6704(3) 0.7058(4) 0.3585(3) 0.239(4) Uani 1 1 d D U . . .
C3_24 C 0.6803(4) 0.7352(5) 0.2897(4) 0.172(4) Uani 1 1 d D U . . .
H3A_24 H 0.6589 0.7453 0.2633 0.258 Uiso 1 1 calc R U . . .
H3B_24 H 0.7078 0.7606 0.3072 0.258 Uiso 1 1 calc R U . . .
H3C_24 H 0.6981 0.7082 0.2807 0.258 Uiso 1 1 calc R U . . .
C4_24 C 0.6307(5) 0.7777(4) 0.3450(4) 0.230(5) Uani 1 1 d D U . . .
H4A_24 H 0.6078 0.7920 0.3222 0.346 Uiso 1 1 calc R U . . .
H4B_24 H 0.6142 0.7774 0.3697 0.346 Uiso 1 1 calc R U . . .
H4C_24 H 0.6666 0.7957 0.3558 0.346 Uiso 1 1 calc R U . . .
S2_25 S 0.52121(16) 1.21696(13) 0.99073(16) 0.2121(18) Uani 1 1 d D U . . .
O1_25 O 0.5785(3) 1.2215(3) 0.9998(3) 0.187(3) Uani 1 1 d D U . . .
C3_25 C 0.4959(7) 1.2056(6) 0.9337(4) 0.326(9) Uani 1 1 d D U . . .
H3A_25 H 0.4563 1.2022 0.9260 0.489 Uiso 1 1 calc R U . . .
H3B_25 H 0.5088 1.2314 0.9213 0.489 Uiso 1 1 calc R U . . .
H3C_25 H 0.5083 1.1768 0.9215 0.489 Uiso 1 1 calc R U . . .
C4_25 C 0.5029(5) 1.2729(3) 0.9932(4) 0.172(4) Uani 1 1 d D U . . .
H4A_25 H 0.4635 1.2717 0.9871 0.257 Uiso 1 1 calc R U . . .
H4B_25 H 0.5199 1.2911 1.0228 0.257 Uiso 1 1 calc R U . . .
H4C_25 H 0.5151 1.2875 0.9710 0.257 Uiso 1 1 calc R U . . .
S2_26 S 0.0178(3) 0.50847(16) -0.4295(2) 0.282(3) Uani 1 1 d D U . . .
O1_26 O 0.0295(3) 0.5548(2) -0.4043(4) 0.188(4) Uani 1 1 d D U . . .
C3_26 C 0.0028(6) 0.4674(3) -0.3992(5) 0.216(6) Uani 1 1 d D U . . .
H3A_26 H -0.0048 0.4365 -0.4180 0.323 Uiso 1 1 calc R U . . .
H3B_26 H 0.0338 0.4676 -0.3737 0.323 Uiso 1 1 calc R U . . .
H3C_26 H -0.0290 0.4747 -0.3888 0.323 Uiso 1 1 calc R U . . .
C4_26 C 0.0767(5) 0.4878(3) -0.4368(5) 0.198(6) Uani 1 1 d D U . . .
H4A_26 H 0.0684 0.4561 -0.4541 0.297 Uiso 1 1 calc R U . . .
H4B_26 H 0.0936 0.5080 -0.4528 0.297 Uiso 1 1 calc R U . . .
H4C_26 H 0.1017 0.4875 -0.4079 0.297 Uiso 1 1 calc R U . . .
S2_27 S 0.50225(19) 0.74041(19) 0.23048(17) 0.231(2) Uani 1 1 d D U . . .
O1_27 O 0.5581(3) 0.7514(4) 0.2321(3) 0.213(4) Uani 1 1 d D U . . .
C3_27 C 0.4818(6) 0.7918(5) 0.2606(5) 0.281(8) Uani 1 1 d D U . . .
H3A_27 H 0.4437 0.7859 0.2604 0.421 Uiso 1 1 calc R U . . .
H3B_27 H 0.5043 0.7985 0.2913 0.421 Uiso 1 1 calc R U . . .
H3C_27 H 0.4866 0.8186 0.2463 0.421 Uiso 1 1 calc R U . . .
C4_27 C 0.4653(7) 0.7491(7) 0.1789(4) 0.290(8) Uani 1 1 d D U . . .
H4A_27 H 0.4265 0.7420 0.1759 0.436 Uiso 1 1 calc R U . . .
H4B_27 H 0.4728 0.7815 0.1760 0.436 Uiso 1 1 calc R U . . .
H4C_27 H 0.4756 0.7285 0.1556 0.436 Uiso 1 1 calc R U . . .
S2_28 S 0.4860(3) 0.7259(3) 0.3681(2) 0.306(4) Uani 1 1 d D U . . .
O1_28 O 0.5013(5) 0.7770(4) 0.3739(4) 0.247(5) Uani 1 1 d D U . . .
C3_28 C 0.4397(8) 0.7074(7) 0.3948(6) 0.336(10) Uani 1 1 d D U . . .
H3A_28 H 0.4332 0.6733 0.3883 0.505 Uiso 1 1 calc R U . . .
H3B_28 H 0.4541 0.7179 0.4268 0.505 Uiso 1 1 calc R U . . .
H3C_28 H 0.4056 0.7204 0.3845 0.505 Uiso 1 1 calc R U . . .
C4_28 C 0.4621(10) 0.6934(6) 0.3160(4) 0.332(11) Uani 1 1 d D U . . .
H4A_28 H 0.4540 0.6607 0.3182 0.498 Uiso 1 1 calc R U . . .
H4B_28 H 0.4290 0.7049 0.3004 0.498 Uiso 1 1 calc R U . . .
H4C_28 H 0.4895 0.6958 0.2996 0.498 Uiso 1 1 calc R U . . .
S2_29 S 0.40250(10) 0.61976(11) -0.07178(11) 0.1443(9) Uani 1 1 d D U . . .
O1_29 O 0.4275(3) 0.6418(3) -0.1018(3) 0.214(4) Uani 1 1 d D U . . .
C3_29 C 0.4521(4) 0.5836(3) -0.0470(3) 0.146(3) Uani 1 1 d D U . . .
H3A_29 H 0.4382 0.5677 -0.0264 0.220 Uiso 1 1 calc R U . . .
H3B_29 H 0.4588 0.5605 -0.0704 0.220 Uiso 1 1 calc R U . . .
H3C_29 H 0.4859 0.6032 -0.0310 0.220 Uiso 1 1 calc R U . . .
C4_29 C 0.3585(4) 0.5733(4) -0.1048(4) 0.169(4) Uani 1 1 d D U . . .
H4A_29 H 0.3406 0.5572 -0.0865 0.253 Uiso 1 1 calc R U . . .
H4B_29 H 0.3313 0.5845 -0.1273 0.253 Uiso 1 1 calc R U . . .
H4C_29 H 0.3787 0.5517 -0.1195 0.253 Uiso 1 1 calc R U . . .


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
Pd1_1 N23_4 2.004(4) . ?
Pd1_1 N23_6 2.009(3) . ?
Pd1_1 N23_5 2.014(4) . ?
Pd1_1 N23_3 2.019(4) . ?
Pd2_1 N35_6 2.006(4) . ?
Pd2_1 N35_5 2.006(4) . ?
Pd2_1 N35_4 2.007(3) . ?
Pd2_1 N35_3 2.014(4) . ?
Pd3_2 N23_7 2.016(3) . ?
Pd3_2 N35_8 2.016(3) . ?
Pd3_2 N35_10 2.020(3) . ?
Pd3_2 N23_9 2.025(3) . ?
Pd4_2 N23_8 2.011(3) . ?
Pd4_2 N23_10 2.019(3) . ?
Pd4_2 N35_9 2.024(3) . ?
Pd4_2 N35_7 2.025(3) . ?
S1_3 C2_3 1.753(5) . ?
S1_3 C14_3 1.769(4) . ?
N8_3 C9_3 1.408(5) . ?
N8_3 C7_3 1.413(5) . ?
N8_3 C39_3 1.450(7) . ?
N23_3 C24_3 1.336(5) . ?
N23_3 C22_3 1.349(5) . ?
N35_3 C36_3 1.342(5) . ?
N35_3 C34_3 1.346(5) . ?
C2_3 C7_3 1.395(5) . ?
C2_3 C3_3 1.396(5) . ?
C3_3 C4_3 1.394(5) . ?
C4_3 C5_3 1.384(6) . ?
C4_3 C15_3 1.480(5) . ?
C5_3 C6_3 1.381(6) . ?
C6_3 C7_3 1.387(6) . ?
C9_3 C10_3 1.386(5) . ?
C9_3 C14_3 1.396(5) . ?
C10_3 C11_3 1.387(5) . ?
C11_3 C12_3 1.385(6) . ?
C12_3 C13_3 1.399(5) . ?
C12_3 C27_3 1.484(5) . ?
C13_3 C14_3 1.397(5) . ?
C15_3 C16_3 1.373(6) . ?
C15_3 C20_3 1.379(6) . ?
C16_3 C17_3 1.397(5) . ?
C17_3 C18_3 1.395(5) . ?
C18_3 C19_3 1.391(6) . ?
C18_3 C21_3 1.482(5) . ?
C19_3 C20_3 1.384(5) . ?
C21_3 C22_3 1.377(5) . ?
C21_3 C26_3 1.402(5) . ?
C24_3 C25_3 1.378(6) . ?
C25_3 C26_3 1.379(5) . ?
C27_3 C32_3 1.392(5) . ?
C27_3 C28_3 1.397(5) . ?
C28_3 C29_3 1.375(5) . ?
C29_3 C30_3 1.394(5) . ?
C30_3 C31_3 1.379(5) . ?
C30_3 C33_3 1.489(5) . ?
C31_3 C32_3 1.373(5) . ?
C33_3 C34_3 1.385(5) . ?
C33_3 C38_3 1.392(5) . ?
C36_3 C37_3 1.387(6) . ?
C37_3 C38_3 1.382(5) . ?
C39_3 C40_3 1.491(9) . ?
C40_3 C41_3l 1.514(17) . ?
C40_3 C41_3m 1.549(15) . ?
C41_3l C42_3l 1.51(2) . ?
C42_3l C43_3l 1.623(17) . ?
C43_3l C44_3l 1.354(17) . ?
C41_3m C42_3m 1.488(16) . ?
C42_3m C43_3m 1.539(15) . ?
C43_3m C44_3m 1.43(2) . ?
S1_4 C14_4 1.749(4) . ?
S1_4 C2_4 1.757(4) . ?
N8_4 C9_4 1.388(5) . ?
N8_4 C7_4 1.414(5) . ?
N8_4 C39_4 1.460(5) . ?
N23_4 C22_4 1.330(5) . ?
N23_4 C24_4 1.340(5) . ?
N35_4 C34_4 1.333(5) . ?
N35_4 C36_4 1.350(5) . ?
C2_4 C3_4 1.387(5) . ?
C2_4 C7_4 1.399(5) . ?
C3_4 C4_4 1.390(5) . ?
C4_4 C5_4 1.399(5) . ?
C4_4 C15_4 1.478(5) . ?
C5_4 C6_4 1.390(5) . ?
C6_4 C7_4 1.392(5) . ?
C9_4 C10_4 1.390(5) . ?
C9_4 C14_4 1.400(5) . ?
C10_4 C11_4 1.382(5) . ?
C11_4 C12_4 1.402(5) . ?
C12_4 C13_4 1.401(5) . ?
C12_4 C27_4 1.478(5) . ?
C13_4 C14_4 1.393(5) . ?
C15_4 C20_4 1.381(6) . ?
C15_4 C16_4 1.389(6) . ?
C16_4 C17_4 1.379(6) . ?
C17_4 C18_4 1.377(6) . ?
C18_4 C19_4 1.391(6) . ?
C18_4 C21_4 1.488(5) . ?
C19_4 C20_4 1.379(6) . ?
C21_4 C22_4 1.379(5) . ?
C21_4 C26_4 1.388(6) . ?
C24_4 C25_4 1.374(7) . ?
C25_4 C26_4 1.392(6) . ?
C27_4 C28_4 1.389(5) . ?
C27_4 C32_4 1.418(5) . ?
C28_4 C29_4 1.371(6) . ?
C29_4 C30_4 1.375(5) . ?
C30_4 C31_4 1.396(5) . ?
C30_4 C33_4 1.468(5) . ?
C31_4 C32_4 1.386(6) . ?
C33_4 C38_4 1.389(5) . ?
C33_4 C34_4 1.389(5) . ?
C36_4 C37_4 1.372(6) . ?
C37_4 C38_4 1.384(5) . ?
C39_4 C40_4 1.533(7) . ?
C40_4 C41_4 1.495(8) . ?
C41_4 C42_4 1.477(9) . ?
C42_4 C43_4 1.417(12) . ?
C43_4 C44_4 1.349(13) . ?
S1_5 C14_5 1.754(5) . ?
S1_5 C2_5 1.772(5) . ?
N23_5 C24_5 1.344(5) . ?
N23_5 C22_5 1.345(5) . ?
N35_5 C34_5 1.345(5) . ?
N35_5 C36_5 1.348(5) . ?
C2_5 C3_5 1.386(6) . ?
C2_5 C7_5 1.395(5) . ?
C3_5 C4_5 1.389(6) . ?
C4_5 C5_5 1.386(6) . ?
C4_5 C15_5 1.474(5) . ?
C5_5 C6_5 1.381(6) . ?
C6_5 C7_5 1.379(6) . ?
C7_5 N8_5k 1.409(7) . ?
C7_5 N8_5j 1.410(9) . ?
C9_5 C10_5 1.375(6) . ?
C9_5 N8_5k 1.399(7) . ?
C9_5 N8_5j 1.401(10) . ?
C9_5 C14_5 1.404(5) . ?
C10_5 C11_5 1.369(6) . ?
C11_5 C12_5 1.395(6) . ?
C12_5 C13_5 1.400(5) . ?
C12_5 C27_5 1.476(5) . ?
C13_5 C14_5 1.382(5) . ?
C15_5 C16_5 1.395(6) . ?
C15_5 C20_5 1.405(5) . ?
C16_5 C17_5 1.372(6) . ?
C17_5 C18_5 1.402(5) . ?
C18_5 C19_5 1.389(6) . ?
C18_5 C21_5 1.482(5) . ?
C19_5 C20_5 1.380(6) . ?
C21_5 C22_5 1.380(5) . ?
C21_5 C26_5 1.394(5) . ?
C24_5 C25_5 1.376(6) . ?
C25_5 C26_5 1.393(5) . ?
C27_5 C32_5 1.383(6) . ?
C27_5 C28_5 1.386(6) . ?
C28_5 C29_5 1.373(6) . ?
C29_5 C30_5 1.383(5) . ?
C30_5 C31_5 1.387(6) . ?
C30_5 C33_5 1.484(5) . ?
C31_5 C32_5 1.387(6) . ?
C33_5 C38_5 1.394(5) . ?
C33_5 C34_5 1.395(5) . ?
C36_5 C37_5 1.377(6) . ?
C37_5 C38_5 1.383(5) . ?
N8_5j C39_5j 1.448(11) . ?
C39_5j C40_5j 1.494(16) . ?
C40_5j C41_5j 1.53(2) . ?
N8_5k C39_5k 1.459(9) . ?
C39_5k C40_5k 1.529(14) . ?
C40_5k C41_5k 1.535(18) . ?
S1_6 C2_6 1.753(4) . ?
S1_6 C14_6 1.765(4) . ?
N8_6 C7_6 1.404(4) . ?
N8_6 C9_6 1.418(5) . ?
N8_6 C39_6 1.461(5) . ?
N23_6 C24_6 1.341(4) . ?
N23_6 C22_6 1.345(4) . ?
N35_6 C36_6 1.335(5) . ?
N35_6 C34_6 1.338(5) . ?
C2_6 C3_6 1.386(5) . ?
C2_6 C7_6 1.390(5) . ?
C3_6 C4_6 1.394(5) . ?
C4_6 C5_6 1.398(5) . ?
C4_6 C15_6 1.480(5) . ?
C5_6 C6_6 1.385(5) . ?
C6_6 C7_6 1.403(5) . ?
C9_6 C10_6 1.389(5) . ?
C9_6 C14_6 1.397(5) . ?
C10_6 C11_6 1.388(5) . ?
C11_6 C12_6 1.378(5) . ?
C12_6 C13_6 1.404(5) . ?
C12_6 C27_6 1.477(5) . ?
C13_6 C14_6 1.385(5) . ?
C15_6 C16_6 1.396(5) . ?
C15_6 C20_6 1.396(5) . ?
C16_6 C17_6 1.378(5) . ?
C17_6 C18_6 1.402(5) . ?
C18_6 C19_6 1.382(5) . ?
C18_6 C21_6 1.478(4) . ?
C19_6 C20_6 1.392(5) . ?
C21_6 C22_6 1.389(5) . ?
C21_6 C26_6 1.391(5) . ?
C24_6 C25_6 1.389(5) . ?
C25_6 C26_6 1.381(5) . ?
C27_6 C32_6 1.388(6) . ?
C27_6 C28_6 1.398(6) . ?
C28_6 C29_6 1.386(5) . ?
C29_6 C30_6 1.385(6) . ?
C30_6 C31_6 1.382(6) . ?
C30_6 C33_6 1.481(5) . ?
C31_6 C32_6 1.393(6) . ?
C33_6 C38_6 1.381(5) . ?
C33_6 C34_6 1.392(5) . ?
C36_6 C37_6 1.379(7) . ?
C37_6 C38_6 1.400(5) . ?
C39_6 C40_6 1.513(6) . ?
C40_6 C41_6 1.526(7) . ?
C41_6 C42_6o 1.471(15) . ?
C41_6 C42_6n 1.577(11) . ?
C42_6n C43_6n 1.496(14) . ?
C43_6n C44_6n 1.506(14) . ?
C42_6o C43_6o 1.494(18) . ?
C43_6o C44_6o 1.56(2) . ?
S1_7 C2_7 1.747(4) . ?
S1_7 C14_7 1.749(4) . ?
N8_7 C9_7 1.398(5) . ?
N8_7 C7_7 1.405(5) . ?
N8_7 C39_7 1.461(5) . ?
N23_7 C24_7 1.330(4) . ?
N23_7 C22_7 1.330(5) . ?
N35_7 C36_7 1.329(5) . ?
N35_7 C34_7 1.343(4) . ?
C2_7 C3_7 1.382(5) . ?
C2_7 C7_7 1.394(5) . ?
C3_7 C4_7 1.385(5) . ?
C4_7 C5_7 1.399(5) . ?
C4_7 C15_7 1.480(5) . ?
C5_7 C6_7 1.385(5) . ?
C6_7 C7_7 1.399(5) . ?
C9_7 C10_7 1.389(5) . ?
C9_7 C14_7 1.401(5) . ?
C10_7 C11_7 1.382(5) . ?
C11_7 C12_7 1.391(5) . ?
C12_7 C13_7 1.387(5) . ?
C12_7 C27_7 1.489(4) . ?
C13_7 C14_7 1.387(5) . ?
C15_7 C20_7 1.393(5) . ?
C15_7 C16_7 1.401(5) . ?
C16_7 C17_7 1.373(5) . ?
C17_7 C18_7 1.401(5) . ?
C18_7 C19_7 1.400(5) . ?
C18_7 C21_7 1.470(5) . ?
C19_7 C20_7 1.387(5) . ?
C21_7 C26_7 1.385(5) . ?
C21_7 C22_7 1.394(5) . ?
C24_7 C25_7 1.375(6) . ?
C25_7 C26_7 1.385(5) . ?
C27_7 C28_7 1.388(5) . ?
C27_7 C32_7 1.388(5) . ?
C28_7 C29_7 1.387(5) . ?
C29_7 C30_7 1.401(5) . ?
C30_7 C31_7 1.399(5) . ?
C30_7 C33_7 1.476(4) . ?
C31_7 C32_7 1.382(5) . ?
C33_7 C34_7 1.383(5) . ?
C33_7 C38_7 1.392(5) . ?
C36_7 C37_7 1.391(6) . ?
C37_7 C38_7 1.388(5) . ?
C39_7 C40_7 1.516(8) . ?
C40_7 C41_7 1.512(8) . ?
C41_7 C42_7 1.513(8) . ?
C42_7 C43_7 1.519(8) . ?
C43_7 C44_7 1.466(9) . ?
S1_8 C14_8 1.758(4) . ?
S1_8 C2_8 1.769(4) . ?
N8_8 C7_8 1.409(5) . ?
N8_8 C9_8 1.415(5) . ?
N8_8 C39_8 1.454(5) . ?
N23_8 C24_8 1.349(4) . ?
N23_8 C22_8 1.353(4) . ?
N35_8 C34_8 1.337(5) . ?
N35_8 C36_8 1.356(5) . ?
C2_8 C3_8 1.388(4) . ?
C2_8 C7_8 1.404(4) . ?
C3_8 C4_8 1.386(5) . ?
C4_8 C5_8 1.398(5) . ?
C4_8 C15_8 1.501(4) . ?
C5_8 C6_8 1.384(5) . ?
C6_8 C7_8 1.396(5) . ?
C9_8 C10_8 1.398(5) . ?
C9_8 C14_8 1.403(4) . ?
C10_8 C11_8 1.367(5) . ?
C11_8 C12_8 1.404(5) . ?
C12_8 C13_8 1.404(5) . ?
C12_8 C27_8 1.479(5) . ?
C13_8 C14_8 1.389(5) . ?
C15_8 C16_8 1.380(5) . ?
C15_8 C20_8 1.383(5) . ?
C16_8 C17_8 1.394(5) . ?
C17_8 C18_8 1.397(5) . ?
C18_8 C19_8 1.399(5) . ?
C18_8 C21_8 1.472(4) . ?
C19_8 C20_8 1.383(5) . ?
C21_8 C22_8 1.381(5) . ?
C21_8 C26_8 1.398(5) . ?
C24_8 C25_8 1.366(5) . ?
C25_8 C26_8 1.389(5) . ?
C27_8 C32_8 1.390(5) . ?
C27_8 C28_8 1.403(5) . ?
C28_8 C29_8 1.377(5) . ?
C29_8 C30_8 1.387(5) . ?
C30_8 C31_8 1.406(5) . ?
C30_8 C33_8 1.478(5) . ?
C31_8 C32_8 1.374(5) . ?
C33_8 C38_8 1.393(5) . ?
C33_8 C34_8 1.394(5) . ?
C36_8 C37_8 1.381(6) . ?
C37_8 C38_8 1.384(5) . ?
C39_8 C40_8 1.491(8) . ?
C40_8 C41_8 1.453(10) . ?
C41_8 C42_8 1.383(12) . ?
C42_8 C43_8 1.543(13) . ?
C43_8 C44_8 1.515(18) . ?
S1_9 C2_9 1.749(4) . ?
S1_9 C14_9 1.752(4) . ?
N8_9 C9_9 1.407(5) . ?
N8_9 C7_9 1.413(4) . ?
N8_9 C39_9 1.457(5) . ?
N23_9 C22_9 1.344(4) . ?
N23_9 C24_9 1.344(5) . ?
N35_9 C34_9 1.334(5) . ?
N35_9 C36_9 1.337(5) . ?
C2_9 C3_9 1.378(4) . ?
C2_9 C7_9 1.404(5) . ?
C3_9 C4_9 1.403(5) . ?
C4_9 C5_9 1.389(5) . ?
C4_9 C15_9 1.484(4) . ?
C5_9 C6_9 1.398(5) . ?
C6_9 C7_9 1.389(5) . ?
C9_9 C14_9 1.386(5) . ?
C9_9 C10_9 1.399(5) . ?
C10_9 C11_9 1.384(5) . ?
C11_9 C12_9 1.390(5) . ?
C12_9 C13_9 1.396(5) . ?
C12_9 C27_9 1.492(5) . ?
C13_9 C14_9 1.391(5) . ?
C15_9 C16_9 1.391(5) . ?
C15_9 C20_9 1.393(5) . ?
C16_9 C17_9 1.386(4) . ?
C17_9 C18_9 1.394(5) . ?
C18_9 C19_9 1.399(5) . ?
C18_9 C21_9 1.481(4) . ?
C19_9 C20_9 1.381(5) . ?
C21_9 C22_9 1.391(5) . ?
C21_9 C26_9 1.392(5) . ?
C24_9 C25_9 1.377(5) . ?
C25_9 C26_9 1.384(5) . ?
C27_9 C32_9 1.389(5) . ?
C27_9 C28_9 1.399(5) . ?
C28_9 C29_9 1.378(5) . ?
C29_9 C30_9 1.392(5) . ?
C30_9 C31_9 1.403(5) . ?
C30_9 C33_9 1.488(5) . ?
C31_9 C32_9 1.385(5) . ?
C33_9 C38_9 1.387(5) . ?
C33_9 C34_9 1.391(5) . ?
C36_9 C37_9 1.387(6) . ?
C37_9 C38_9 1.376(5) . ?
C39_9 C40_9 1.517(7) . ?
C40_9 C41_9 1.515(7) . ?
C41_9 C42_9 1.513(7) . ?
C42_9 C43_9 1.515(7) . ?
C43_9 C44_9 1.490(8) . ?
S1_10 C14_10 1.758(4) . ?
S1_10 C2_10 1.770(4) . ?
N8_10 C9_10 1.411(5) . ?
N8_10 C7_10 1.419(5) . ?
N8_10 C39_10 1.463(5) . ?
N23_10 C22_10 1.336(5) . ?
N23_10 C24_10 1.340(5) . ?
N35_10 C36_10 1.345(5) . ?
N35_10 C34_10 1.352(4) . ?
C2_10 C7_10 1.390(5) . ?
C2_10 C3_10 1.400(5) . ?
C3_10 C4_10 1.399(5) . ?
C4_10 C5_10 1.392(5) . ?
C4_10 C15_10 1.490(5) . ?
C5_10 C6_10 1.394(5) . ?
C6_10 C7_10 1.392(5) . ?
C9_10 C14_10 1.397(5) . ?
C9_10 C10_10 1.399(5) . ?
C10_10 C11_10 1.381(5) . ?
C11_10 C12_10 1.388(5) . ?
C12_10 C13_10 1.394(5) . ?
C12_10 C27_10 1.483(5) . ?
C13_10 C14_10 1.393(5) . ?
C15_10 C16_10 1.386(5) . ?
C15_10 C20_10 1.396(5) . ?
C16_10 C17_10 1.391(5) . ?
C17_10 C18_10 1.389(5) . ?
C18_10 C19_10 1.394(5) . ?
C18_10 C21_10 1.485(5) . ?
C19_10 C20_10 1.379(5) . ?
C21_10 C22_10 1.392(5) . ?
C21_10 C26_10 1.400(5) . ?
C24_10 C25_10 1.371(6) . ?
C25_10 C26_10 1.385(5) . ?
C27_10 C32_10 1.392(5) . ?
C27_10 C28_10 1.393(5) . ?
C28_10 C29_10 1.381(5) . ?
C29_10 C30_10 1.397(5) . ?
C30_10 C31_10 1.387(5) . ?
C30_10 C33_10 1.486(4) . ?
C31_10 C32_10 1.396(5) . ?
C33_10 C34_10 1.389(5) . ?
C33_10 C38_10 1.394(5) . ?
C36_10 C37_10 1.366(6) . ?
C37_10 C38_10 1.389(5) . ?
C39_10 C40_10 1.527(8) . ?
C40_10 C41_10 1.489(9) . ?
C41_10 C42_10 1.477(11) . ?
C42_10 C43_10 1.529(12) . ?
C43_10 C44_10 1.472(16) . ?
S1_11 O2_11 1.428(3) . ?
S1_11 O4_11 1.448(3) . ?
S1_11 O3_11 1.460(3) . ?
S1_11 C5_11 1.791(3) . ?
O23_11 C11_11 1.217(5) . ?
O24_11 C14_11 1.225(5) . ?
C5_11 C6_11 1.385(5) . ?
C5_11 C10_11 1.385(4) . ?
C6_11 C7_11 1.393(5) . ?
C7_11 C8_11 1.380(5) . ?
C8_11 C9_11 1.400(5) . ?
C8_11 C11_11 1.495(5) . ?
C9_11 C10_11 1.387(5) . ?
C9_11 C14_11 1.475(5) . ?
C11_11 C12_11 1.481(5) . ?
C12_11 C15_11 1.399(5) . ?
C12_11 C13_11 1.402(5) . ?
C13_11 C18_11 1.390(5) . ?
C13_11 C14_11 1.474(5) . ?
C15_11 C16_11 1.375(5) . ?
C16_11 C17_11 1.387(6) . ?
C16_11 S19_11a 1.754(4) . ?
C16_11 S19_11b 1.900(4) . ?
C17_11 C18_11 1.384(5) . ?
S19_11a O22_11a 1.442(6) . ?
S19_11a O21_11a 1.453(8) . ?
S19_11a O20_11a 1.471(11) . ?
S19_11b O22_11b 1.423(8) . ?
S19_11b O20_11b 1.442(7) . ?
S19_11b O21_11b 1.457(12) . ?
S1_12 O2_12 1.409(4) . ?
S1_12 O4_12 1.416(5) . ?
S1_12 O3_12 1.436(5) . ?
S1_12 C5_12 1.773(4) . ?
S19_12 O22_12 1.431(3) . ?
S19_12 O21_12 1.433(3) . ?
S19_12 O20_12 1.469(4) . ?
S19_12 C16_12 1.776(4) . ?
O23_12 C11_12 1.234(5) . ?
O24_12 C14_12 1.237(5) . ?
C5_12 C10_12 1.386(5) . ?
C5_12 C6_12 1.391(5) . ?
C6_12 C7_12 1.383(6) . ?
C7_12 C8_12 1.381(6) . ?
C8_12 C9_12 1.415(5) . ?
C8_12 C11_12 1.475(6) . ?
C9_12 C10_12 1.390(6) . ?
C9_12 C14_12 1.478(6) . ?
C11_12 C12_12 1.492(6) . ?
C12_12 C15_12 1.379(6) . ?
C12_12 C13_12 1.408(5) . ?
C13_12 C18_12 1.383(6) . ?
C13_12 C14_12 1.474(6) . ?
C15_12 C16_12 1.391(5) . ?
C16_12 C17_12 1.379(5) . ?
C17_12 C18_12 1.382(6) . ?
S19_13 O22_13 1.430(5) . ?
S19_13 O20_13 1.438(4) . ?
S19_13 O21_13 1.445(4) . ?
S19_13 C16_13 1.790(4) . ?
O23_13 C11_13 1.210(5) . ?
O24_13 C14_13 1.218(4) . ?
C5_13 C6_13 1.374(5) . ?
C5_13 C10_13 1.383(5) . ?
C5_13 S1_13d 1.817(4) . ?
C5_13 S1_13c 1.818(4) . ?
C6_13 C7_13 1.387(5) . ?
C7_13 C8_13 1.388(5) . ?
C8_13 C9_13 1.400(5) . ?
C8_13 C11_13 1.479(5) . ?
C9_13 C10_13 1.390(5) . ?
C9_13 C14_13 1.486(5) . ?
C11_13 C12_13 1.484(5) . ?
C12_13 C15_13 1.384(5) . ?
C12_13 C13_13 1.405(5) . ?
C13_13 C18_13 1.392(5) . ?
C13_13 C14_13 1.474(5) . ?
C15_13 C16_13 1.371(5) . ?
C16_13 C17_13 1.378(5) . ?
C17_13 C18_13 1.376(5) . ?
S1_13c O2_13c 1.430(6) . ?
S1_13c O4_13c 1.445(10) . ?
S1_13c O3_13c 1.471(11) . ?
S1_13d O2_13d 1.449(7) . ?
S1_13d O3_13d 1.461(12) . ?
S1_13d O4_13d 1.467(11) . ?
O23_14 C11_14 1.204(6) . ?
O24_14 C14_14 1.218(6) . ?
C5_14 C10_14 1.381(5) . ?
C5_14 C6_14 1.388(6) . ?
C5_14 S1_14e 1.784(5) . ?
C5_14 S1_14f 1.821(7) . ?
C6_14 C7_14 1.393(6) . ?
C7_14 C8_14 1.383(6) . ?
C8_14 C9_14 1.372(6) . ?
C8_14 C11_14 1.508(6) . ?
C9_14 C10_14 1.404(5) . ?
C9_14 C14_14 1.494(6) . ?
C11_14 C12_14 1.467(6) . ?
C12_14 C13_14 1.384(6) . ?
C12_14 C15_14 1.410(5) . ?
C13_14 C18_14 1.404(6) . ?
C13_14 C14_14 1.498(6) . ?
C15_14 C16_14 1.384(5) . ?
C16_14 C17_14 1.390(6) . ?
C16_14 S19_14g 1.781(5) . ?
C16_14 S19_14h 1.810(6) . ?
C17_14 C18_14 1.378(6) . ?
S1_14e O4_14e 1.439(6) . ?
S1_14e O3_14e 1.439(6) . ?
S1_14e O2_14e 1.448(8) . ?
S1_14f O2_14f 1.409(10) . ?
S1_14f O4_14f 1.441(9) . ?
S1_14f O3_14f 1.484(11) . ?
S19_14g O21_14g 1.430(7) . ?
S19_14g O20_14g 1.442(7) . ?
S19_14g O22_14g 1.460(8) . ?
S19_14h O22_14h 1.427(8) . ?
S19_14h O21_14h 1.435(9) . ?
S19_14h O20_14h 1.462(10) . ?
S2_15 O1_15 1.512(3) . ?
S2_15 C4_15 1.743(6) . ?
S2_15 C3_15 1.796(5) . ?
S2_16 O1_16 1.470(6) . ?
S2_16 C3_16 1.764(9) . ?
S2_16 C4_16 1.784(8) . ?
S2_17 O1_17 1.482(5) . ?
S2_17 C4_17 1.703(7) . ?
S2_17 C3_17 1.779(9) . ?
S2_18 O1_18 1.516(3) . ?
S2_18 C4_18 1.749(5) . ?
S2_18 C3_18 1.781(5) . ?
S2_19 O1_19 1.472(5) . ?
S2_19 C4_19 1.768(7) . ?
S2_19 C3_19 1.787(7) . ?
S2_20 O1_20 1.459(7) . ?
S2_20 C4_20 1.767(9) . ?
S2_20 C3_20 1.768(8) . ?
S2_21h O1_21h 1.442(8) . ?
S2_21h C4_21h 1.756(9) . ?
S2_21h C3_21h 1.775(8) . ?
S2_22i O1_22i 1.434(12) . ?
S2_22i C4_22i 1.738(13) . ?
S2_22i C3_22i 1.762(12) . ?
S2_23 O1_23 1.381(8) . ?
S2_23 C4_23 1.730(8) . ?
S2_23 C3_23 1.789(7) . ?
S2_24 O1_24 1.388(7) . ?
S2_24 C3_24 1.768(9) . ?
S2_24 C4_24 1.778(10) . ?
S2_25 O1_25 1.419(7) . ?
S2_25 C4_25 1.730(8) . ?
S2_25 C3_25 1.731(10) . ?
S2_26 O1_26 1.432(7) . ?
S2_26 C4_26 1.725(9) . ?
S2_26 C3_26 1.732(9) . ?
S2_27 O1_27 1.436(8) . ?
S2_27 C4_27 1.739(11) . ?
S2_27 C3_27 1.836(10) . ?
S2_28 O1_28 1.489(9) . ?
S2_28 C4_28 1.710(11) . ?
S2_28 C3_28 1.729(10) . ?
S2_29 O1_29 1.475(7) . ?
S2_29 C4_29 1.725(9) . ?
S2_29 C3_29 1.817(8) . ?

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
N23_4 Pd1_1 N23_6 177.69(13) . . ?
N23_4 Pd1_1 N23_5 89.23(15) . . ?
N23_6 Pd1_1 N23_5 89.27(14) . . ?
N23_4 Pd1_1 N23_3 89.72(15) . . ?
N23_6 Pd1_1 N23_3 91.78(14) . . ?
N23_5 Pd1_1 N23_3 178.92(14) . . ?
N35_6 Pd2_1 N35_5 89.41(15) . . ?
N35_6 Pd2_1 N35_4 178.44(14) . . ?
N35_5 Pd2_1 N35_4 91.26(14) . . ?
N35_6 Pd2_1 N35_3 88.73(15) . . ?
N35_5 Pd2_1 N35_3 177.83(14) . . ?
N35_4 Pd2_1 N35_3 90.64(14) . . ?
N23_7 Pd3_2 N35_8 88.34(14) . . ?
N23_7 Pd3_2 N35_10 91.22(13) . . ?
N35_8 Pd3_2 N35_10 176.75(12) . . ?
N23_7 Pd3_2 N23_9 177.35(13) . . ?
N35_8 Pd3_2 N23_9 90.19(14) . . ?
N35_10 Pd3_2 N23_9 90.38(13) . . ?
N23_8 Pd4_2 N23_10 175.65(12) . . ?
N23_8 Pd4_2 N35_9 92.03(13) . . ?
N23_10 Pd4_2 N35_9 87.50(14) . . ?
N23_8 Pd4_2 N35_7 89.64(14) . . ?
N23_10 Pd4_2 N35_7 90.95(15) . . ?
N35_9 Pd4_2 N35_7 177.70(13) . . ?
C2_3 S1_3 C14_3 97.6(2) . . ?
C9_3 N8_3 C7_3 117.7(4) . . ?
C9_3 N8_3 C39_3 120.5(4) . . ?
C7_3 N8_3 C39_3 118.9(4) . . ?
C24_3 N23_3 C22_3 119.5(4) . . ?
C24_3 N23_3 Pd1_1 119.8(3) . . ?
C22_3 N23_3 Pd1_1 120.6(3) . . ?
C36_3 N35_3 C34_3 119.8(4) . . ?
C36_3 N35_3 Pd2_1 119.2(3) . . ?
C34_3 N35_3 Pd2_1 121.0(3) . . ?
C7_3 C2_3 C3_3 120.4(4) . . ?
C7_3 C2_3 S1_3 119.5(3) . . ?
C3_3 C2_3 S1_3 120.1(4) . . ?
C4_3 C3_3 C2_3 121.1(4) . . ?
C5_3 C4_3 C3_3 117.7(4) . . ?
C5_3 C4_3 C15_3 121.4(4) . . ?
C3_3 C4_3 C15_3 120.9(4) . . ?
C6_3 C5_3 C4_3 121.4(5) . . ?
C5_3 C6_3 C7_3 121.3(5) . . ?
C6_3 C7_3 C2_3 118.0(4) . . ?
C6_3 C7_3 N8_3 121.7(4) . . ?
C2_3 C7_3 N8_3 120.3(4) . . ?
C10_3 C9_3 C14_3 117.3(4) . . ?
C10_3 C9_3 N8_3 122.2(4) . . ?
C14_3 C9_3 N8_3 120.6(4) . . ?
C9_3 C10_3 C11_3 121.8(4) . . ?
C12_3 C11_3 C10_3 120.9(4) . . ?
C11_3 C12_3 C13_3 118.5(4) . . ?
C11_3 C12_3 C27_3 120.9(4) . . ?
C13_3 C12_3 C27_3 120.6(4) . . ?
C14_3 C13_3 C12_3 119.8(4) . . ?
C9_3 C14_3 C13_3 121.7(4) . . ?
C9_3 C14_3 S1_3 119.0(3) . . ?
C13_3 C14_3 S1_3 119.3(3) . . ?
C16_3 C15_3 C20_3 117.4(4) . . ?
C16_3 C15_3 C4_3 121.3(4) . . ?
C20_3 C15_3 C4_3 121.2(4) . . ?
C15_3 C16_3 C17_3 121.8(4) . . ?
C18_3 C17_3 C16_3 120.5(4) . . ?
C19_3 C18_3 C17_3 117.5(4) . . ?
C19_3 C18_3 C21_3 120.7(4) . . ?
C17_3 C18_3 C21_3 121.5(4) . . ?
C20_3 C19_3 C18_3 120.7(4) . . ?
C15_3 C20_3 C19_3 122.0(5) . . ?
C22_3 C21_3 C26_3 117.3(3) . . ?
C22_3 C21_3 C18_3 121.2(3) . . ?
C26_3 C21_3 C18_3 121.5(4) . . ?
N23_3 C22_3 C21_3 122.9(3) . . ?
N23_3 C24_3 C25_3 121.2(4) . . ?
C24_3 C25_3 C26_3 119.7(4) . . ?
C25_3 C26_3 C21_3 119.5(4) . . ?
C32_3 C27_3 C28_3 117.6(4) . . ?
C32_3 C27_3 C12_3 121.2(4) . . ?
C28_3 C27_3 C12_3 121.2(4) . . ?
C29_3 C28_3 C27_3 121.6(4) . . ?
C28_3 C29_3 C30_3 120.0(4) . . ?
C31_3 C30_3 C29_3 118.5(4) . . ?
C31_3 C30_3 C33_3 120.1(3) . . ?
C29_3 C30_3 C33_3 121.5(4) . . ?
C32_3 C31_3 C30_3 121.6(4) . . ?
C31_3 C32_3 C27_3 120.7(4) . . ?
C34_3 C33_3 C38_3 117.5(3) . . ?
C34_3 C33_3 C30_3 121.2(3) . . ?
C38_3 C33_3 C30_3 121.2(4) . . ?
N35_3 C34_3 C33_3 122.5(3) . . ?
N35_3 C36_3 C37_3 121.0(4) . . ?
C38_3 C37_3 C36_3 119.2(4) . . ?
C37_3 C38_3 C33_3 120.1(4) . . ?
N8_3 C39_3 C40_3 115.5(7) . . ?
C39_3 C40_3 C41_3l 112.6(12) . . ?
C39_3 C40_3 C41_3m 107.3(8) . . ?
C40_3 C41_3l C42_3l 124(2) . . ?
C41_3l C42_3l C43_3l 124.6(18) . . ?
C44_3l C43_3l C42_3l 106.2(14) . . ?
C42_3m C41_3m C40_3 107.2(11) . . ?
C41_3m C42_3m C43_3m 108.2(12) . . ?
C44_3m C43_3m C42_3m 115.3(15) . . ?
C14_4 S1_4 C2_4 97.3(2) . . ?
C9_4 N8_4 C7_4 118.3(4) . . ?
C9_4 N8_4 C39_4 120.5(4) . . ?
C7_4 N8_4 C39_4 118.4(4) . . ?
C22_4 N23_4 C24_4 119.0(4) . . ?
C22_4 N23_4 Pd1_1 120.9(3) . . ?
C24_4 N23_4 Pd1_1 119.9(3) . . ?
C34_4 N35_4 C36_4 118.9(4) . . ?
C34_4 N35_4 Pd2_1 122.1(3) . . ?
C36_4 N35_4 Pd2_1 119.0(3) . . ?
C3_4 C2_4 C7_4 120.7(4) . . ?
C3_4 C2_4 S1_4 119.5(3) . . ?
C7_4 C2_4 S1_4 119.8(3) . . ?
C2_4 C3_4 C4_4 121.5(4) . . ?
C3_4 C4_4 C5_4 117.3(4) . . ?
C3_4 C4_4 C15_4 121.4(4) . . ?
C5_4 C4_4 C15_4 121.2(4) . . ?
C6_4 C5_4 C4_4 121.8(4) . . ?
C5_4 C6_4 C7_4 120.2(4) . . ?
C6_4 C7_4 C2_4 118.4(4) . . ?
C6_4 C7_4 N8_4 122.0(4) . . ?
C2_4 C7_4 N8_4 119.6(4) . . ?
N8_4 C9_4 C10_4 123.1(4) . . ?
N8_4 C9_4 C14_4 119.3(4) . . ?
C10_4 C9_4 C14_4 117.6(4) . . ?
C11_4 C10_4 C9_4 121.4(4) . . ?
C10_4 C11_4 C12_4 121.5(4) . . ?
C13_4 C12_4 C11_4 117.2(4) . . ?
C13_4 C12_4 C27_4 119.9(4) . . ?
C11_4 C12_4 C27_4 122.9(4) . . ?
C14_4 C13_4 C12_4 121.0(4) . . ?
C13_4 C14_4 C9_4 121.2(4) . . ?
C13_4 C14_4 S1_4 118.1(3) . . ?
C9_4 C14_4 S1_4 120.5(3) . . ?
C20_4 C15_4 C16_4 115.9(4) . . ?
C20_4 C15_4 C4_4 122.0(4) . . ?
C16_4 C15_4 C4_4 122.1(4) . . ?
C17_4 C16_4 C15_4 122.3(5) . . ?
C18_4 C17_4 C16_4 121.5(5) . . ?
C17_4 C18_4 C19_4 116.5(4) . . ?
C17_4 C18_4 C21_4 122.0(4) . . ?
C19_4 C18_4 C21_4 121.6(4) . . ?
C20_4 C19_4 C18_4 121.7(5) . . ?
C19_4 C20_4 C15_4 122.0(5) . . ?
C22_4 C21_4 C26_4 117.5(4) . . ?
C22_4 C21_4 C18_4 121.1(4) . . ?
C26_4 C21_4 C18_4 121.4(4) . . ?
N23_4 C22_4 C21_4 123.5(4) . . ?
N23_4 C24_4 C25_4 121.7(4) . . ?
C24_4 C25_4 C26_4 119.1(5) . . ?
C21_4 C26_4 C25_4 119.2(5) . . ?
C28_4 C27_4 C32_4 116.7(4) . . ?
C28_4 C27_4 C12_4 121.0(4) . . ?
C32_4 C27_4 C12_4 122.3(4) . . ?
C29_4 C28_4 C27_4 122.8(4) . . ?
C28_4 C29_4 C30_4 119.9(4) . . ?
C29_4 C30_4 C31_4 119.8(4) . . ?
C29_4 C30_4 C33_4 119.1(4) . . ?
C31_4 C30_4 C33_4 121.1(4) . . ?
C32_4 C31_4 C30_4 120.0(4) . . ?
C31_4 C32_4 C27_4 120.8(4) . . ?
C38_4 C33_4 C34_4 117.5(4) . . ?
C38_4 C33_4 C30_4 122.3(4) . . ?
C34_4 C33_4 C30_4 120.2(4) . . ?
N35_4 C34_4 C33_4 122.9(4) . . ?
N35_4 C36_4 C37_4 121.7(4) . . ?
C36_4 C37_4 C38_4 119.1(4) . . ?
C37_4 C38_4 C33_4 119.7(4) . . ?
N8_4 C39_4 C40_4 113.2(4) . . ?
C41_4 C40_4 C39_4 111.3(5) . . ?
C42_4 C41_4 C40_4 118.2(7) . . ?
C43_4 C42_4 C41_4 125.6(9) . . ?
C44_4 C43_4 C42_4 119.9(11) . . ?
C14_5 S1_5 C2_5 97.9(3) . . ?
C24_5 N23_5 C22_5 120.3(4) . . ?
C24_5 N23_5 Pd1_1 118.8(3) . . ?
C22_5 N23_5 Pd1_1 120.9(3) . . ?
C34_5 N35_5 C36_5 119.1(4) . . ?
C34_5 N35_5 Pd2_1 120.0(3) . . ?
C36_5 N35_5 Pd2_1 120.6(3) . . ?
C3_5 C2_5 C7_5 121.3(4) . . ?
C3_5 C2_5 S1_5 120.0(4) . . ?
C7_5 C2_5 S1_5 118.7(4) . . ?
C2_5 C3_5 C4_5 121.2(4) . . ?
C5_5 C4_5 C3_5 117.1(4) . . ?
C5_5 C4_5 C15_5 121.7(4) . . ?
C3_5 C4_5 C15_5 121.2(4) . . ?
C6_5 C5_5 C4_5 121.8(5) . . ?
C7_5 C6_5 C5_5 121.4(5) . . ?
C6_5 C7_5 C2_5 117.2(4) . . ?
C6_5 C7_5 N8_5k 122.2(5) . . ?
C2_5 C7_5 N8_5k 120.6(5) . . ?
C6_5 C7_5 N8_5j 122.1(7) . . ?
C2_5 C7_5 N8_5j 120.7(7) . . ?
C10_5 C9_5 N8_5k 121.8(5) . . ?
C10_5 C9_5 N8_5j 121.6(7) . . ?
C10_5 C9_5 C14_5 117.8(4) . . ?
N8_5k C9_5 C14_5 120.4(5) . . ?
N8_5j C9_5 C14_5 120.6(7) . . ?
C11_5 C10_5 C9_5 121.7(5) . . ?
C10_5 C11_5 C12_5 121.5(5) . . ?
C11_5 C12_5 C13_5 117.1(4) . . ?
C11_5 C12_5 C27_5 121.0(4) . . ?
C13_5 C12_5 C27_5 121.9(4) . . ?
C14_5 C13_5 C12_5 121.1(4) . . ?
C13_5 C14_5 C9_5 120.6(4) . . ?
C13_5 C14_5 S1_5 120.2(4) . . ?
C9_5 C14_5 S1_5 119.0(4) . . ?
C16_5 C15_5 C20_5 116.9(4) . . ?
C16_5 C15_5 C4_5 121.3(4) . . ?
C20_5 C15_5 C4_5 121.7(4) . . ?
C17_5 C16_5 C15_5 122.2(4) . . ?
C16_5 C17_5 C18_5 120.6(4) . . ?
C19_5 C18_5 C17_5 117.8(4) . . ?
C19_5 C18_5 C21_5 120.4(4) . . ?
C17_5 C18_5 C21_5 121.8(4) . . ?
C20_5 C19_5 C18_5 121.5(4) . . ?
C19_5 C20_5 C15_5 121.0(4) . . ?
C22_5 C21_5 C26_5 117.3(4) . . ?
C22_5 C21_5 C18_5 120.7(4) . . ?
C26_5 C21_5 C18_5 122.0(4) . . ?
N23_5 C22_5 C21_5 122.5(4) . . ?
N23_5 C24_5 C25_5 120.5(4) . . ?
C24_5 C25_5 C26_5 119.5(4) . . ?
C25_5 C26_5 C21_5 119.8(4) . . ?
C32_5 C27_5 C28_5 116.5(4) . . ?
C32_5 C27_5 C12_5 121.5(4) . . ?
C28_5 C27_5 C12_5 121.9(4) . . ?
C29_5 C28_5 C27_5 121.9(5) . . ?
C28_5 C29_5 C30_5 121.9(5) . . ?
C29_5 C30_5 C31_5 116.5(4) . . ?
C29_5 C30_5 C33_5 122.2(4) . . ?
C31_5 C30_5 C33_5 121.1(4) . . ?
C30_5 C31_5 C32_5 121.5(5) . . ?
C27_5 C32_5 C31_5 121.7(5) . . ?
C38_5 C33_5 C34_5 117.2(3) . . ?
C38_5 C33_5 C30_5 121.9(4) . . ?
C34_5 C33_5 C30_5 120.8(4) . . ?
N35_5 C34_5 C33_5 122.7(4) . . ?
N35_5 C36_5 C37_5 121.7(4) . . ?
C36_5 C37_5 C38_5 119.1(4) . . ?
C37_5 C38_5 C33_5 120.1(4) . . ?
C9_5 N8_5j C7_5 118.5(8) . . ?
C9_5 N8_5j C39_5j 124.2(11) . . ?
C7_5 N8_5j C39_5j 116.7(11) . . ?
N8_5j C39_5j C40_5j 119.0(16) . . ?
C39_5j C40_5j C41_5j 111(2) . . ?
C9_5 N8_5k C7_5 118.8(6) . . ?
C9_5 N8_5k C39_5k 118.9(7) . . ?
C7_5 N8_5k C39_5k 119.4(6) . . ?
N8_5k C39_5k C40_5k 111.3(10) . . ?
C39_5k C40_5k C41_5k 110.5(13) . . ?
C2_6 S1_6 C14_6 97.63(19) . . ?
C7_6 N8_6 C9_6 118.5(3) . . ?
C7_6 N8_6 C39_6 121.2(3) . . ?
C9_6 N8_6 C39_6 117.8(3) . . ?
C24_6 N23_6 C22_6 119.6(3) . . ?
C24_6 N23_6 Pd1_1 118.6(3) . . ?
C22_6 N23_6 Pd1_1 121.8(3) . . ?
C36_6 N35_6 C34_6 119.2(4) . . ?
C36_6 N35_6 Pd2_1 120.6(3) . . ?
C34_6 N35_6 Pd2_1 120.0(3) . . ?
C3_6 C2_6 C7_6 121.1(3) . . ?
C3_6 C2_6 S1_6 118.2(3) . . ?
C7_6 C2_6 S1_6 120.5(3) . . ?
C2_6 C3_6 C4_6 120.8(4) . . ?
C3_6 C4_6 C5_6 118.1(3) . . ?
C3_6 C4_6 C15_6 119.5(3) . . ?
C5_6 C4_6 C15_6 122.4(3) . . ?
C6_6 C5_6 C4_6 121.3(4) . . ?
C5_6 C6_6 C7_6 120.2(4) . . ?
C2_6 C7_6 C6_6 118.4(3) . . ?
C2_6 C7_6 N8_6 119.3(3) . . ?
C6_6 C7_6 N8_6 122.3(3) . . ?
C10_6 C9_6 C14_6 118.0(3) . . ?
C10_6 C9_6 N8_6 122.4(3) . . ?
C14_6 C9_6 N8_6 119.6(3) . . ?
C11_6 C10_6 C9_6 120.1(4) . . ?
C12_6 C11_6 C10_6 122.5(4) . . ?
C11_6 C12_6 C13_6 117.2(3) . . ?
C11_6 C12_6 C27_6 122.1(4) . . ?
C13_6 C12_6 C27_6 120.7(4) . . ?
C14_6 C13_6 C12_6 120.5(4) . . ?
C13_6 C14_6 C9_6 121.3(4) . . ?
C13_6 C14_6 S1_6 119.1(3) . . ?
C9_6 C14_6 S1_6 119.6(3) . . ?
C16_6 C15_6 C20_6 118.3(3) . . ?
C16_6 C15_6 C4_6 119.6(3) . . ?
C20_6 C15_6 C4_6 122.1(4) . . ?
C17_6 C16_6 C15_6 121.6(4) . . ?
C16_6 C17_6 C18_6 119.9(4) . . ?
C19_6 C18_6 C17_6 118.8(3) . . ?
C19_6 C18_6 C21_6 122.3(3) . . ?
C17_6 C18_6 C21_6 119.0(3) . . ?
C18_6 C19_6 C20_6 121.3(4) . . ?
C19_6 C20_6 C15_6 120.1(4) . . ?
C22_6 C21_6 C26_6 117.6(3) . . ?
C22_6 C21_6 C18_6 119.9(3) . . ?
C26_6 C21_6 C18_6 122.6(3) . . ?
N23_6 C22_6 C21_6 122.8(3) . . ?
N23_6 C24_6 C25_6 120.6(3) . . ?
C26_6 C25_6 C24_6 120.0(4) . . ?
C25_6 C26_6 C21_6 119.4(4) . . ?
C32_6 C27_6 C28_6 117.1(4) . . ?
C32_6 C27_6 C12_6 121.9(4) . . ?
C28_6 C27_6 C12_6 120.8(4) . . ?
C29_6 C28_6 C27_6 121.6(4) . . ?
C30_6 C29_6 C28_6 121.0(4) . . ?
C31_6 C30_6 C29_6 117.6(4) . . ?
C31_6 C30_6 C33_6 121.0(4) . . ?
C29_6 C30_6 C33_6 121.4(4) . . ?
C30_6 C31_6 C32_6 121.6(4) . . ?
C27_6 C32_6 C31_6 120.9(4) . . ?
C38_6 C33_6 C34_6 117.8(4) . . ?
C38_6 C33_6 C30_6 122.4(4) . . ?
C34_6 C33_6 C30_6 119.7(4) . . ?
N35_6 C34_6 C33_6 122.5(4) . . ?
N35_6 C36_6 C37_6 122.4(4) . . ?
C36_6 C37_6 C38_6 118.1(4) . . ?
C33_6 C38_6 C37_6 119.9(4) . . ?
N8_6 C39_6 C40_6 111.5(4) . . ?
C39_6 C40_6 C41_6 111.9(4) . . ?
C42_6o C41_6 C40_6 115.3(10) . . ?
C40_6 C41_6 C42_6n 112.6(6) . . ?
C43_6n C42_6n C41_6 116.4(9) . . ?
C42_6n C43_6n C44_6n 115.0(10) . . ?
C41_6 C42_6o C43_6o 114.4(15) . . ?
C42_6o C43_6o C44_6o 102.5(17) . . ?
C2_7 S1_7 C14_7 99.8(2) . . ?
C9_7 N8_7 C7_7 122.0(3) . . ?
C9_7 N8_7 C39_7 118.4(4) . . ?
C7_7 N8_7 C39_7 117.8(3) . . ?
C24_7 N23_7 C22_7 120.7(3) . . ?
C24_7 N23_7 Pd3_2 117.4(3) . . ?
C22_7 N23_7 Pd3_2 121.9(3) . . ?
C36_7 N35_7 C34_7 120.2(4) . . ?
C36_7 N35_7 Pd4_2 120.3(3) . . ?
C34_7 N35_7 Pd4_2 119.4(3) . . ?
C3_7 C2_7 C7_7 122.1(4) . . ?
C3_7 C2_7 S1_7 116.7(3) . . ?
C7_7 C2_7 S1_7 121.1(3) . . ?
C2_7 C3_7 C4_7 120.9(4) . . ?
C3_7 C4_7 C5_7 117.7(4) . . ?
C3_7 C4_7 C15_7 121.9(4) . . ?
C5_7 C4_7 C15_7 120.2(4) . . ?
C6_7 C5_7 C4_7 121.4(4) . . ?
C5_7 C6_7 C7_7 121.0(4) . . ?
C2_7 C7_7 C6_7 116.9(4) . . ?
C2_7 C7_7 N8_7 121.7(4) . . ?
C6_7 C7_7 N8_7 121.4(4) . . ?
C10_7 C9_7 N8_7 122.5(4) . . ?
C10_7 C9_7 C14_7 116.5(4) . . ?
N8_7 C9_7 C14_7 121.0(4) . . ?
C11_7 C10_7 C9_7 121.7(4) . . ?
C10_7 C11_7 C12_7 121.8(4) . . ?
C13_7 C12_7 C11_7 116.9(3) . . ?
C13_7 C12_7 C27_7 120.5(3) . . ?
C11_7 C12_7 C27_7 122.6(3) . . ?
C12_7 C13_7 C14_7 121.4(4) . . ?
C13_7 C14_7 C9_7 121.5(4) . . ?
C13_7 C14_7 S1_7 116.8(3) . . ?
C9_7 C14_7 S1_7 121.4(3) . . ?
C20_7 C15_7 C16_7 117.4(4) . . ?
C20_7 C15_7 C4_7 121.9(4) . . ?
C16_7 C15_7 C4_7 120.6(3) . . ?
C17_7 C16_7 C15_7 121.5(4) . . ?
C16_7 C17_7 C18_7 121.4(4) . . ?
C19_7 C18_7 C17_7 117.1(3) . . ?
C19_7 C18_7 C21_7 120.8(3) . . ?
C17_7 C18_7 C21_7 122.0(4) . . ?
C20_7 C19_7 C18_7 121.3(4) . . ?
C19_7 C20_7 C15_7 121.1(4) . . ?
C26_7 C21_7 C22_7 116.5(3) . . ?
C26_7 C21_7 C18_7 122.3(4) . . ?
C22_7 C21_7 C18_7 121.1(3) . . ?
N23_7 C22_7 C21_7 122.6(3) . . ?
N23_7 C24_7 C25_7 120.5(4) . . ?
C24_7 C25_7 C26_7 119.4(4) . . ?
C21_7 C26_7 C25_7 120.3(4) . . ?
C28_7 C27_7 C32_7 117.3(3) . . ?
C28_7 C27_7 C12_7 122.1(3) . . ?
C32_7 C27_7 C12_7 120.6(3) . . ?
C29_7 C28_7 C27_7 121.8(4) . . ?
C28_7 C29_7 C30_7 120.7(4) . . ?
C31_7 C30_7 C29_7 117.3(3) . . ?
C31_7 C30_7 C33_7 121.2(3) . . ?
C29_7 C30_7 C33_7 121.4(3) . . ?
C32_7 C31_7 C30_7 121.1(4) . . ?
C31_7 C32_7 C27_7 121.6(4) . . ?
C34_7 C33_7 C38_7 117.5(3) . . ?
C34_7 C33_7 C30_7 120.5(3) . . ?
C38_7 C33_7 C30_7 121.9(3) . . ?
N35_7 C34_7 C33_7 122.5(4) . . ?
N35_7 C36_7 C37_7 120.8(4) . . ?
C38_7 C37_7 C36_7 119.1(4) . . ?
C37_7 C38_7 C33_7 119.7(4) . . ?
N8_7 C39_7 C40_7 113.9(4) . . ?
C41_7 C40_7 C39_7 111.4(5) . . ?
C40_7 C41_7 C42_7 117.6(6) . . ?
C41_7 C42_7 C43_7 113.4(6) . . ?
C44_7 C43_7 C42_7 115.9(7) . . ?
C14_8 S1_8 C2_8 97.58(18) . . ?
C7_8 N8_8 C9_8 117.7(3) . . ?
C7_8 N8_8 C39_8 119.3(4) . . ?
C9_8 N8_8 C39_8 117.7(4) . . ?
C24_8 N23_8 C22_8 118.5(3) . . ?
C24_8 N23_8 Pd4_2 122.7(3) . . ?
C22_8 N23_8 Pd4_2 118.7(2) . . ?
C34_8 N35_8 C36_8 119.9(4) . . ?
C34_8 N35_8 Pd3_2 119.9(3) . . ?
C36_8 N35_8 Pd3_2 120.1(3) . . ?
C3_8 C2_8 C7_8 121.3(3) . . ?
C3_8 C2_8 S1_8 119.8(3) . . ?
C7_8 C2_8 S1_8 118.9(3) . . ?
C4_8 C3_8 C2_8 120.4(3) . . ?
C3_8 C4_8 C5_8 118.6(3) . . ?
C3_8 C4_8 C15_8 120.8(3) . . ?
C5_8 C4_8 C15_8 120.3(3) . . ?
C6_8 C5_8 C4_8 121.1(4) . . ?
C5_8 C6_8 C7_8 120.5(4) . . ?
C6_8 C7_8 C2_8 117.9(3) . . ?
C6_8 C7_8 N8_8 122.6(3) . . ?
C2_8 C7_8 N8_8 119.5(3) . . ?
C10_8 C9_8 C14_8 117.8(4) . . ?
C10_8 C9_8 N8_8 122.7(3) . . ?
C14_8 C9_8 N8_8 119.5(3) . . ?
C11_8 C10_8 C9_8 121.0(4) . . ?
C10_8 C11_8 C12_8 122.2(4) . . ?
C11_8 C12_8 C13_8 116.9(3) . . ?
C11_8 C12_8 C27_8 120.9(3) . . ?
C13_8 C12_8 C27_8 122.2(3) . . ?
C14_8 C13_8 C12_8 121.0(3) . . ?
C13_8 C14_8 C9_8 121.0(3) . . ?
C13_8 C14_8 S1_8 119.7(3) . . ?
C9_8 C14_8 S1_8 119.3(3) . . ?
C16_8 C15_8 C20_8 118.7(3) . . ?
C16_8 C15_8 C4_8 119.9(3) . . ?
C20_8 C15_8 C4_8 121.3(3) . . ?
C15_8 C16_8 C17_8 121.6(3) . . ?
C16_8 C17_8 C18_8 119.6(4) . . ?
C17_8 C18_8 C19_8 118.5(3) . . ?
C17_8 C18_8 C21_8 120.2(3) . . ?
C19_8 C18_8 C21_8 121.2(3) . . ?
C20_8 C19_8 C18_8 120.7(3) . . ?
C19_8 C20_8 C15_8 120.8(4) . . ?
C22_8 C21_8 C26_8 116.7(3) . . ?
C22_8 C21_8 C18_8 120.2(3) . . ?
C26_8 C21_8 C18_8 122.9(3) . . ?
N23_8 C22_8 C21_8 123.7(3) . . ?
N23_8 C24_8 C25_8 121.4(3) . . ?
C24_8 C25_8 C26_8 120.0(3) . . ?
C25_8 C26_8 C21_8 119.7(4) . . ?
C32_8 C27_8 C28_8 117.0(4) . . ?
C32_8 C27_8 C12_8 122.7(4) . . ?
C28_8 C27_8 C12_8 120.2(3) . . ?
C29_8 C28_8 C27_8 121.1(4) . . ?
C28_8 C29_8 C30_8 121.5(4) . . ?
C29_8 C30_8 C31_8 117.7(4) . . ?
C29_8 C30_8 C33_8 121.9(4) . . ?
C31_8 C30_8 C33_8 120.4(4) . . ?
C32_8 C31_8 C30_8 120.4(4) . . ?
C31_8 C32_8 C27_8 122.1(4) . . ?
C38_8 C33_8 C34_8 117.0(4) . . ?
C38_8 C33_8 C30_8 122.5(4) . . ?
C34_8 C33_8 C30_8 120.5(3) . . ?
N35_8 C34_8 C33_8 122.9(4) . . ?
N35_8 C36_8 C37_8 120.1(4) . . ?
C36_8 C37_8 C38_8 120.1(4) . . ?
C37_8 C38_8 C33_8 119.9(4) . . ?
N8_8 C39_8 C40_8 113.4(5) . . ?
C41_8 C40_8 C39_8 112.7(7) . . ?
C42_8 C41_8 C40_8 121.6(9) . . ?
C41_8 C42_8 C43_8 115.7(11) . . ?
C44_8 C43_8 C42_8 119.5(14) . . ?
C2_9 S1_9 C14_9 99.56(19) . . ?
C9_9 N8_9 C7_9 121.6(3) . . ?
C9_9 N8_9 C39_9 118.9(3) . . ?
C7_9 N8_9 C39_9 117.7(3) . . ?
C22_9 N23_9 C24_9 119.3(3) . . ?
C22_9 N23_9 Pd3_2 120.5(3) . . ?
C24_9 N23_9 Pd3_2 120.2(3) . . ?
C34_9 N35_9 C36_9 120.5(3) . . ?
C34_9 N35_9 Pd4_2 121.0(3) . . ?
C36_9 N35_9 Pd4_2 118.2(3) . . ?
C3_9 C2_9 C7_9 121.5(3) . . ?
C3_9 C2_9 S1_9 116.3(3) . . ?
C7_9 C2_9 S1_9 121.8(3) . . ?
C2_9 C3_9 C4_9 121.6(4) . . ?
C5_9 C4_9 C3_9 117.2(3) . . ?
C5_9 C4_9 C15_9 123.1(3) . . ?
C3_9 C4_9 C15_9 119.7(3) . . ?
C4_9 C5_9 C6_9 120.8(4) . . ?
C7_9 C6_9 C5_9 122.2(4) . . ?
C6_9 C7_9 C2_9 116.5(3) . . ?
C6_9 C7_9 N8_9 121.9(3) . . ?
C2_9 C7_9 N8_9 121.5(3) . . ?
C14_9 C9_9 C10_9 117.2(3) . . ?
C14_9 C9_9 N8_9 122.0(3) . . ?
C10_9 C9_9 N8_9 120.7(4) . . ?
C11_9 C10_9 C9_9 120.8(4) . . ?
C10_9 C11_9 C12_9 121.8(4) . . ?
C11_9 C12_9 C13_9 117.6(3) . . ?
C11_9 C12_9 C27_9 120.3(3) . . ?
C13_9 C12_9 C27_9 121.9(4) . . ?
C14_9 C13_9 C12_9 120.3(4) . . ?
C9_9 C14_9 C13_9 122.1(3) . . ?
C9_9 C14_9 S1_9 122.2(3) . . ?
C13_9 C14_9 S1_9 115.5(3) . . ?
C16_9 C15_9 C20_9 117.2(3) . . ?
C16_9 C15_9 C4_9 121.3(3) . . ?
C20_9 C15_9 C4_9 121.5(3) . . ?
C17_9 C16_9 C15_9 121.5(4) . . ?
C16_9 C17_9 C18_9 120.6(4) . . ?
C17_9 C18_9 C19_9 118.5(3) . . ?
C17_9 C18_9 C21_9 121.1(3) . . ?
C19_9 C18_9 C21_9 120.4(3) . . ?
C20_9 C19_9 C18_9 120.0(4) . . ?
C19_9 C20_9 C15_9 122.2(4) . . ?
C22_9 C21_9 C26_9 117.6(3) . . ?
C22_9 C21_9 C18_9 120.4(3) . . ?
C26_9 C21_9 C18_9 122.0(3) . . ?
N23_9 C22_9 C21_9 122.5(3) . . ?
N23_9 C24_9 C25_9 121.5(3) . . ?
C24_9 C25_9 C26_9 119.4(4) . . ?
C25_9 C26_9 C21_9 119.6(4) . . ?
C32_9 C27_9 C28_9 118.4(4) . . ?
C32_9 C27_9 C12_9 121.0(4) . . ?
C28_9 C27_9 C12_9 120.5(3) . . ?
C29_9 C28_9 C27_9 121.3(4) . . ?
C28_9 C29_9 C30_9 120.3(4) . . ?
C29_9 C30_9 C31_9 118.6(3) . . ?
C29_9 C30_9 C33_9 120.1(3) . . ?
C31_9 C30_9 C33_9 121.2(3) . . ?
C32_9 C31_9 C30_9 120.6(3) . . ?
C31_9 C32_9 C27_9 120.5(4) . . ?
C38_9 C33_9 C34_9 117.6(3) . . ?
C38_9 C33_9 C30_9 121.8(3) . . ?
C34_9 C33_9 C30_9 120.6(3) . . ?
N35_9 C34_9 C33_9 121.7(3) . . ?
N35_9 C36_9 C37_9 120.9(4) . . ?
C38_9 C37_9 C36_9 118.8(4) . . ?
C37_9 C38_9 C33_9 120.4(4) . . ?
N8_9 C39_9 C40_9 113.6(4) . . ?
C41_9 C40_9 C39_9 112.6(4) . . ?
C42_9 C41_9 C40_9 116.1(5) . . ?
C41_9 C42_9 C43_9 112.8(5) . . ?
C44_9 C43_9 C42_9 114.0(6) . . ?
C14_10 S1_10 C2_10 97.75(18) . . ?
C9_10 N8_10 C7_10 118.3(3) . . ?
C9_10 N8_10 C39_10 119.4(3) . . ?
C7_10 N8_10 C39_10 117.8(3) . . ?
C22_10 N23_10 C24_10 119.5(4) . . ?
C22_10 N23_10 Pd4_2 118.1(3) . . ?
C24_10 N23_10 Pd4_2 122.1(3) . . ?
C36_10 N35_10 C34_10 119.0(3) . . ?
C36_10 N35_10 Pd3_2 122.3(3) . . ?
C34_10 N35_10 Pd3_2 118.6(3) . . ?
C7_10 C2_10 C3_10 121.6(3) . . ?
C7_10 C2_10 S1_10 119.4(3) . . ?
C3_10 C2_10 S1_10 119.0(3) . . ?
C4_10 C3_10 C2_10 119.7(4) . . ?
C5_10 C4_10 C3_10 118.4(3) . . ?
C5_10 C4_10 C15_10 119.8(3) . . ?
C3_10 C4_10 C15_10 121.8(3) . . ?
C4_10 C5_10 C6_10 121.7(4) . . ?
C7_10 C6_10 C5_10 120.0(4) . . ?
C2_10 C7_10 C6_10 118.6(4) . . ?
C2_10 C7_10 N8_10 119.7(3) . . ?
C6_10 C7_10 N8_10 121.7(4) . . ?
C14_10 C9_10 C10_10 118.4(3) . . ?
C14_10 C9_10 N8_10 119.5(3) . . ?
C10_10 C9_10 N8_10 122.1(3) . . ?
C11_10 C10_10 C9_10 120.0(4) . . ?
C10_10 C11_10 C12_10 121.9(4) . . ?
C11_10 C12_10 C13_10 118.4(3) . . ?
C11_10 C12_10 C27_10 120.8(3) . . ?
C13_10 C12_10 C27_10 120.7(3) . . ?
C14_10 C13_10 C12_10 120.2(4) . . ?
C13_10 C14_10 C9_10 121.0(3) . . ?
C13_10 C14_10 S1_10 119.5(3) . . ?
C9_10 C14_10 S1_10 119.3(3) . . ?
C16_10 C15_10 C20_10 118.0(4) . . ?
C16_10 C15_10 C4_10 120.1(4) . . ?
C20_10 C15_10 C4_10 121.9(3) . . ?
C15_10 C16_10 C17_10 121.3(4) . . ?
C18_10 C17_10 C16_10 120.3(4) . . ?
C17_10 C18_10 C19_10 118.3(4) . . ?
C17_10 C18_10 C21_10 120.2(3) . . ?
C19_10 C18_10 C21_10 121.4(4) . . ?
C20_10 C19_10 C18_10 121.1(4) . . ?
C19_10 C20_10 C15_10 120.7(4) . . ?
C22_10 C21_10 C26_10 116.5(3) . . ?
C22_10 C21_10 C18_10 120.7(3) . . ?
C26_10 C21_10 C18_10 122.8(4) . . ?
N23_10 C22_10 C21_10 123.0(4) . . ?
N23_10 C24_10 C25_10 121.6(4) . . ?
C24_10 C25_10 C26_10 119.2(4) . . ?
C25_10 C26_10 C21_10 120.1(4) . . ?
C32_10 C27_10 C28_10 118.1(3) . . ?
C32_10 C27_10 C12_10 120.9(4) . . ?
C28_10 C27_10 C12_10 120.9(3) . . ?
C29_10 C28_10 C27_10 121.3(4) . . ?
C28_10 C29_10 C30_10 120.5(4) . . ?
C31_10 C30_10 C29_10 118.6(3) . . ?
C31_10 C30_10 C33_10 120.1(3) . . ?
C29_10 C30_10 C33_10 121.0(3) . . ?
C30_10 C31_10 C32_10 120.6(4) . . ?
C27_10 C32_10 C31_10 120.8(4) . . ?
C34_10 C33_10 C38_10 117.6(3) . . ?
C34_10 C33_10 C30_10 119.2(3) . . ?
C38_10 C33_10 C30_10 123.1(4) . . ?
N35_10 C34_10 C33_10 122.7(3) . . ?
N35_10 C36_10 C37_10 121.3(4) . . ?
C36_10 C37_10 C38_10 120.3(4) . . ?
C37_10 C38_10 C33_10 119.1(4) . . ?
N8_10 C39_10 C40_10 112.0(5) . . ?
C41_10 C40_10 C39_10 111.7(6) . . ?
C42_10 C41_10 C40_10 117.7(8) . . ?
C41_10 C42_10 C43_10 112.5(8) . . ?
C44_10 C43_10 C42_10 116.9(13) . . ?
O2_11 S1_11 O4_11 110.8(2) . . ?
O2_11 S1_11 O3_11 114.6(2) . . ?
O4_11 S1_11 O3_11 113.4(2) . . ?
O2_11 S1_11 C5_11 105.77(19) . . ?
O4_11 S1_11 C5_11 106.35(19) . . ?
O3_11 S1_11 C5_11 105.07(17) . . ?
C6_11 C5_11 C10_11 120.2(3) . . ?
C6_11 C5_11 S1_11 121.6(3) . . ?
C10_11 C5_11 S1_11 118.2(3) . . ?
C5_11 C6_11 C7_11 119.7(4) . . ?
C8_11 C7_11 C6_11 120.1(4) . . ?
C7_11 C8_11 C9_11 120.2(3) . . ?
C7_11 C8_11 C11_11 118.9(3) . . ?
C9_11 C8_11 C11_11 120.9(3) . . ?
C10_11 C9_11 C8_11 119.4(3) . . ?
C10_11 C9_11 C14_11 119.5(3) . . ?
C8_11 C9_11 C14_11 121.1(3) . . ?
C5_11 C10_11 C9_11 120.3(3) . . ?
O23_11 C11_11 C12_11 121.3(4) . . ?
O23_11 C11_11 C8_11 121.3(4) . . ?
C12_11 C11_11 C8_11 117.3(3) . . ?
C15_11 C12_11 C13_11 119.2(4) . . ?
C15_11 C12_11 C11_11 119.5(4) . . ?
C13_11 C12_11 C11_11 121.3(3) . . ?
C18_11 C13_11 C12_11 119.1(4) . . ?
C18_11 C13_11 C14_11 119.9(4) . . ?
C12_11 C13_11 C14_11 121.0(3) . . ?
O24_11 C14_11 C13_11 121.1(4) . . ?
O24_11 C14_11 C9_11 120.5(3) . . ?
C13_11 C14_11 C9_11 118.3(3) . . ?
C16_11 C15_11 C12_11 121.4(4) . . ?
C15_11 C16_11 C17_11 118.9(4) . . ?
C15_11 C16_11 S19_11a 127.4(3) . . ?
C17_11 C16_11 S19_11a 111.4(3) . . ?
C15_11 C16_11 S19_11b 112.1(3) . . ?
C17_11 C16_11 S19_11b 128.0(3) . . ?
C18_11 C17_11 C16_11 120.7(4) . . ?
C17_11 C18_11 C13_11 120.5(4) . . ?
O22_11a S19_11a O21_11a 113.9(4) . . ?
O22_11a S19_11a O20_11a 112.7(7) . . ?
O21_11a S19_11a O20_11a 112.3(8) . . ?
O22_11a S19_11a C16_11 112.2(3) . . ?
O21_11a S19_11a C16_11 101.0(4) . . ?
O20_11a S19_11a C16_11 103.7(8) . . ?
O22_11b S19_11b O20_11b 110.6(6) . . ?
O22_11b S19_11b O21_11b 114.3(9) . . ?
O20_11b S19_11b O21_11b 115.1(8) . . ?
O22_11b S19_11b C16_11 101.8(5) . . ?
O20_11b S19_11b C16_11 114.9(3) . . ?
O21_11b S19_11b C16_11 99.0(8) . . ?
O2_12 S1_12 O4_12 113.8(3) . . ?
O2_12 S1_12 O3_12 111.1(3) . . ?
O4_12 S1_12 O3_12 112.3(5) . . ?
O2_12 S1_12 C5_12 108.5(2) . . ?
O4_12 S1_12 C5_12 107.0(3) . . ?
O3_12 S1_12 C5_12 103.6(3) . . ?
O22_12 S19_12 O21_12 113.8(2) . . ?
O22_12 S19_12 O20_12 113.8(2) . . ?
O21_12 S19_12 O20_12 111.5(2) . . ?
O22_12 S19_12 C16_12 106.3(2) . . ?
O21_12 S19_12 C16_12 105.2(2) . . ?
O20_12 S19_12 C16_12 105.3(2) . . ?
C10_12 C5_12 C6_12 120.1(4) . . ?
C10_12 C5_12 S1_12 119.7(3) . . ?
C6_12 C5_12 S1_12 120.1(4) . . ?
C7_12 C6_12 C5_12 120.0(5) . . ?
C8_12 C7_12 C6_12 120.6(4) . . ?
C7_12 C8_12 C9_12 119.6(4) . . ?
C7_12 C8_12 C11_12 120.1(4) . . ?
C9_12 C8_12 C11_12 120.2(4) . . ?
C10_12 C9_12 C8_12 119.4(4) . . ?
C10_12 C9_12 C14_12 119.5(4) . . ?
C8_12 C9_12 C14_12 120.9(4) . . ?
C5_12 C10_12 C9_12 120.2(4) . . ?
O23_12 C11_12 C8_12 120.9(4) . . ?
O23_12 C11_12 C12_12 120.2(4) . . ?
C8_12 C11_12 C12_12 118.9(4) . . ?
C15_12 C12_12 C13_12 120.2(4) . . ?
C15_12 C12_12 C11_12 119.9(4) . . ?
C13_12 C12_12 C11_12 119.9(4) . . ?
C18_12 C13_12 C12_12 118.6(4) . . ?
C18_12 C13_12 C14_12 120.1(4) . . ?
C12_12 C13_12 C14_12 121.2(4) . . ?
O24_12 C14_12 C13_12 121.0(5) . . ?
O24_12 C14_12 C9_12 120.6(5) . . ?
C13_12 C14_12 C9_12 118.4(4) . . ?
C12_12 C15_12 C16_12 120.2(4) . . ?
C17_12 C16_12 C15_12 119.7(4) . . ?
C17_12 C16_12 S19_12 120.7(3) . . ?
C15_12 C16_12 S19_12 119.6(3) . . ?
C16_12 C17_12 C18_12 120.1(4) . . ?
C17_12 C18_12 C13_12 121.0(4) . . ?
O22_13 S19_13 O20_13 113.6(3) . . ?
O22_13 S19_13 O21_13 114.0(3) . . ?
O20_13 S19_13 O21_13 112.9(3) . . ?
O22_13 S19_13 C16_13 104.6(2) . . ?
O20_13 S19_13 C16_13 105.9(2) . . ?
O21_13 S19_13 C16_13 104.8(2) . . ?
C6_13 C5_13 C10_13 120.5(4) . . ?
C6_13 C5_13 S1_13d 120.1(3) . . ?
C10_13 C5_13 S1_13d 115.6(3) . . ?
C6_13 C5_13 S1_13c 118.0(3) . . ?
C10_13 C5_13 S1_13c 118.8(3) . . ?
C5_13 C6_13 C7_13 119.7(4) . . ?
C6_13 C7_13 C8_13 120.7(4) . . ?
C7_13 C8_13 C9_13 119.3(4) . . ?
C7_13 C8_13 C11_13 119.7(4) . . ?
C9_13 C8_13 C11_13 120.9(3) . . ?
C10_13 C9_13 C8_13 119.4(3) . . ?
C10_13 C9_13 C14_13 119.3(3) . . ?
C8_13 C9_13 C14_13 121.3(3) . . ?
C5_13 C10_13 C9_13 120.4(4) . . ?
O23_13 C11_13 C8_13 121.7(4) . . ?
O23_13 C11_13 C12_13 120.9(4) . . ?
C8_13 C11_13 C12_13 117.3(3) . . ?
C15_13 C12_13 C13_13 119.7(3) . . ?
C15_13 C12_13 C11_13 119.0(3) . . ?
C13_13 C12_13 C11_13 121.1(3) . . ?
C18_13 C13_13 C12_13 118.9(3) . . ?
C18_13 C13_13 C14_13 120.0(3) . . ?
C12_13 C13_13 C14_13 121.1(3) . . ?
O24_13 C14_13 C13_13 122.1(3) . . ?
O24_13 C14_13 C9_13 120.3(3) . . ?
C13_13 C14_13 C9_13 117.6(3) . . ?
C16_13 C15_13 C12_13 120.1(4) . . ?
C15_13 C16_13 C17_13 120.9(3) . . ?
C15_13 C16_13 S19_13 118.4(3) . . ?
C17_13 C16_13 S19_13 120.7(3) . . ?
C18_13 C17_13 C16_13 119.8(4) . . ?
C17_13 C18_13 C13_13 120.6(4) . . ?
O2_13c S1_13c O4_13c 113.9(7) . . ?
O2_13c S1_13c O3_13c 112.3(7) . . ?
O4_13c S1_13c O3_13c 113.4(10) . . ?
O2_13c S1_13c C5_13 111.2(3) . . ?
O4_13c S1_13c C5_13 103.4(8) . . ?
O3_13c S1_13c C5_13 101.5(7) . . ?
O2_13d S1_13d O3_13d 113.5(8) . . ?
O2_13d S1_13d O4_13d 114.2(8) . . ?
O3_13d S1_13d O4_13d 109.4(11) . . ?
O2_13d S1_13d C5_13 114.1(4) . . ?
O3_13d S1_13d C5_13 102.8(9) . . ?
O4_13d S1_13d C5_13 101.6(9) . . ?
C10_14 C5_14 C6_14 118.7(4) . . ?
C10_14 C5_14 S1_14e 124.4(4) . . ?
C6_14 C5_14 S1_14e 116.7(4) . . ?
C10_14 C5_14 S1_14f 113.3(5) . . ?
C6_14 C5_14 S1_14f 127.3(5) . . ?
C5_14 C6_14 C7_14 120.7(5) . . ?
C8_14 C7_14 C6_14 119.9(5) . . ?
C9_14 C8_14 C7_14 120.1(4) . . ?
C9_14 C8_14 C11_14 120.3(4) . . ?
C7_14 C8_14 C11_14 119.6(4) . . ?
C8_14 C9_14 C10_14 119.7(4) . . ?
C8_14 C9_14 C14_14 121.9(4) . . ?
C10_14 C9_14 C14_14 118.3(4) . . ?
C5_14 C10_14 C9_14 120.8(4) . . ?
O23_14 C11_14 C12_14 120.9(4) . . ?
O23_14 C11_14 C8_14 121.1(5) . . ?
C12_14 C11_14 C8_14 117.7(4) . . ?
C13_14 C12_14 C15_14 118.8(4) . . ?
C13_14 C12_14 C11_14 122.5(4) . . ?
C15_14 C12_14 C11_14 118.7(4) . . ?
C12_14 C13_14 C18_14 120.3(4) . . ?
C12_14 C13_14 C14_14 120.1(4) . . ?
C18_14 C13_14 C14_14 119.6(5) . . ?
O24_14 C14_14 C9_14 120.3(5) . . ?
O24_14 C14_14 C13_14 121.9(5) . . ?
C9_14 C14_14 C13_14 117.5(4) . . ?
C16_14 C15_14 C12_14 120.9(4) . . ?
C15_14 C16_14 C17_14 119.2(4) . . ?
C15_14 C16_14 S19_14g 126.0(4) . . ?
C17_14 C16_14 S19_14g 114.8(4) . . ?
C15_14 C16_14 S19_14h 112.9(4) . . ?
C17_14 C16_14 S19_14h 126.7(4) . . ?
C18_14 C17_14 C16_14 120.9(5) . . ?
C17_14 C18_14 C13_14 119.8(5) . . ?
O4_14e S1_14e O3_14e 114.8(5) . . ?
O4_14e S1_14e O2_14e 112.4(5) . . ?
O3_14e S1_14e O2_14e 111.8(6) . . ?
O4_14e S1_14e C5_14 106.6(4) . . ?
O3_14e S1_14e C5_14 107.9(4) . . ?
O2_14e S1_14e C5_14 102.3(5) . . ?
O2_14f S1_14f O4_14f 113.7(9) . . ?
O2_14f S1_14f O3_14f 112.6(9) . . ?
O4_14f S1_14f O3_14f 112.9(9) . . ?
O2_14f S1_14f C5_14 107.5(6) . . ?
O4_14f S1_14f C5_14 110.5(6) . . ?
O3_14f S1_14f C5_14 98.5(7) . . ?
O21_14g S19_14g O20_14g 113.6(6) . . ?
O21_14g S19_14g O22_14g 113.7(7) . . ?
O20_14g S19_14g O22_14g 111.0(7) . . ?
O21_14g S19_14g C16_14 105.4(4) . . ?
O20_14g S19_14g C16_14 109.9(4) . . ?
O22_14g S19_14g C16_14 102.5(5) . . ?
O22_14h S19_14h O21_14h 114.2(8) . . ?
O22_14h S19_14h O20_14h 111.8(8) . . ?
O21_14h S19_14h O20_14h 112.7(8) . . ?
O22_14h S19_14h C16_14 106.3(6) . . ?
O21_14h S19_14h C16_14 112.2(5) . . ?
O20_14h S19_14h C16_14 98.4(5) . . ?
O1_15 S2_15 C4_15 105.2(3) . . ?
O1_15 S2_15 C3_15 105.8(3) . . ?
C4_15 S2_15 C3_15 99.2(3) . . ?
O1_16 S2_16 C3_16 105.9(5) . . ?
O1_16 S2_16 C4_16 104.0(4) . . ?
C3_16 S2_16 C4_16 93.7(6) . . ?
O1_17 S2_17 C4_17 105.0(4) . . ?
O1_17 S2_17 C3_17 106.1(5) . . ?
C4_17 S2_17 C3_17 97.8(5) . . ?
O1_18 S2_18 C4_18 106.2(3) . . ?
O1_18 S2_18 C3_18 104.0(2) . . ?
C4_18 S2_18 C3_18 98.5(3) . . ?
O1_19 S2_19 C4_19 105.1(4) . . ?
O1_19 S2_19 C3_19 106.2(3) . . ?
C4_19 S2_19 C3_19 96.1(4) . . ?
O1_20 S2_20 C4_20 105.6(6) . . ?
O1_20 S2_20 C3_20 109.0(5) . . ?
C4_20 S2_20 C3_20 95.0(6) . . ?
O1_21h S2_21h C4_21h 109.6(6) . . ?
O1_21h S2_21h C3_21h 108.4(6) . . ?
C4_21h S2_21h C3_21h 98.5(7) . . ?
O1_22i S2_22i C4_22i 112.2(15) . . ?
O1_22i S2_22i C3_22i 111.1(14) . . ?
C4_22i S2_22i C3_22i 97.8(13) . . ?
O1_23 S2_23 C4_23 115.2(7) . . ?
O1_23 S2_23 C3_23 108.5(6) . . ?
C4_23 S2_23 C3_23 95.1(5) . . ?
O1_24 S2_24 C3_24 106.0(6) . . ?
O1_24 S2_24 C4_24 100.9(6) . . ?
C3_24 S2_24 C4_24 95.7(7) . . ?
O1_25 S2_25 C4_25 106.1(6) . . ?
O1_25 S2_25 C3_25 106.9(8) . . ?
C4_25 S2_25 C3_25 91.0(6) . . ?
O1_26 S2_26 C4_26 110.0(6) . . ?
O1_26 S2_26 C3_26 113.1(6) . . ?
C4_26 S2_26 C3_26 95.9(6) . . ?
O1_27 S2_27 C4_27 106.0(8) . . ?
O1_27 S2_27 C3_27 106.7(7) . . ?
C4_27 S2_27 C3_27 93.9(8) . . ?
O1_28 S2_28 C4_28 120.2(9) . . ?
O1_28 S2_28 C3_28 117.7(10) . . ?
C4_28 S2_28 C3_28 102.2(8) . . ?
O1_29 S2_29 C4_29 105.8(6) . . ?
O1_29 S2_29 C3_29 104.7(4) . . ?
C4_29 S2_29 C3_29 94.2(5) . . ?

_chemical_properties_physical    Air-sensitive,Moisture-sensitive
