# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# 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_ga_200429aa_a
_database_code_depnum_ccdc_archive 'CCDC 2080792'
loop_
_audit_author_name
_audit_author_address
Lin
;Fudan University
China
;
_audit_update_record             
;
2021-04-28 deposited with the CCDC.	2021-08-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H20 B10 Cl N2 Pd S2'
_chemical_formula_weight         554.41

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0070 0.0029 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.0375 3.1039 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.9592(4)
_cell_length_b                   14.7475(6)
_cell_length_c                   15.8848(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2333.05(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9769
_cell_measurement_theta_min      4.66
_cell_measurement_theta_max      56.95

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_F_000             1100
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.210
_exptl_absorpt_coefficient_mu    6.193
_shelx_estimated_absorpt_T_min   0.330
_shelx_estimated_absorpt_T_max   0.356
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.518
_exptl_absorpt_correction_T_max  0.751
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.34138
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18940
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         4.661
_diffrn_reflns_theta_max         56.494
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.978
_reflns_number_total             4611
_reflns_number_gt                4571
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.763
_reflns_Friedel_fraction_max     0.979
_reflns_Friedel_fraction_full    0.979

_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0186P)²+0.5517P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 1950 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.016(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4611
_refine_ls_number_parameters     296
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0193
_refine_ls_R_factor_gt           0.0190
_refine_ls_wR_factor_ref         0.0492
_refine_ls_wR_factor_gt          0.0491
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.30821(2) 0.25188(2) 0.14755(2) 0.01871(7) Uani 1 1 d . . . . .
Cl1 Cl 0.23239(7) 0.40610(4) 0.18372(4) 0.02098(14) Uani 1 1 d . . . . .
S1 S 0.32811(8) 0.27440(4) 0.00297(4) 0.02427(16) Uani 1 1 d . . . . .
S2 S 0.36187(8) 0.20500(5) 0.28366(4) 0.02656(16) Uani 1 1 d . . . . .
N1 N 0.4649(3) 0.17853(16) -0.10966(14) 0.0201(5) Uani 1 1 d D . . . .
H1 H 0.523(3) 0.133(2) -0.124(2) 0.024 Uiso 1 1 d D U . . .
N2 N 0.5248(3) 0.06910(17) 0.33216(15) 0.0220(5) Uani 1 1 d D . . . .
H2 H 0.564(3) 0.020(2) 0.321(2) 0.019(8) Uiso 1 1 d D . . . .
C1 C 0.4431(3) 0.10739(18) 0.02654(17) 0.0172(5) Uani 1 1 d . . . . .
B2 B 0.3635(3) 0.1282(2) 0.11902(19) 0.0182(6) Uani 1 1 d . . . . .
B3 B 0.2991(4) 0.0473(2) 0.0467(2) 0.0233(7) Uani 1 1 d . . . . .
H3 H 0.200353 0.057766 0.014382 0.028 Uiso 1 1 calc R U . . .
B4 B 0.4390(3) -0.0043(2) -0.0059(2) 0.0216(7) Uani 1 1 d . . . . .
H4 H 0.431511 -0.027646 -0.072877 0.026 Uiso 1 1 calc R U . . .
B5 B 0.5894(3) 0.0455(2) 0.03313(19) 0.0181(6) Uani 1 1 d . . . . .
H5 H 0.679594 0.054946 -0.008061 0.022 Uiso 1 1 calc R U . . .
B6 B 0.5439(3) 0.1263(2) 0.11089(18) 0.0173(6) Uani 1 1 d . . . . .
H6 H 0.605575 0.188646 0.121988 0.021 Uiso 1 1 calc R U . . .
C7 C 0.4613(3) 0.06732(17) 0.18618(17) 0.0182(5) Uani 1 1 d . . . . .
B8 B 0.3114(3) 0.0196(2) 0.1547(2) 0.0228(6) Uani 1 1 d . . . . .
H8 H 0.220722 0.010962 0.195591 0.027 Uiso 1 1 calc R U . . .
B9 B 0.3575(4) -0.0619(2) 0.0774(2) 0.0260(7) Uani 1 1 d . . . . .
H9 H 0.295992 -0.124303 0.066214 0.031 Uiso 1 1 calc R U . . .
B10 B 0.5364(4) -0.0634(2) 0.0694(2) 0.0231(7) Uani 1 1 d . . . . .
H10 H 0.592814 -0.126716 0.053183 0.028 Uiso 1 1 calc R U . . .
B11 B 0.6016(3) 0.0181(2) 0.14174(19) 0.0201(6) Uani 1 1 d . . . . .
H11 H 0.700445 0.008780 0.174206 0.024 Uiso 1 1 calc R U . . .
B12 B 0.4587(4) -0.0485(2) 0.1693(2) 0.0245(7) Uani 1 1 d . . . . .
H12 H 0.464278 -0.101141 0.219979 0.029 Uiso 1 1 calc R U . . .
C2 C 0.4190(3) 0.18532(18) -0.03235(16) 0.0185(5) Uani 1 1 d . . . . .
C3 C 0.4306(3) 0.2402(2) -0.17666(15) 0.0204(5) Uani 1 1 d . . . . .
C4 C 0.4897(3) 0.3246(2) -0.1826(2) 0.0309(7) Uani 1 1 d . . . . .
H4A H 0.553424 0.343604 -0.141823 0.037 Uiso 1 1 calc R U . . .
C5 C 0.4553(4) 0.3811(2) -0.2485(2) 0.0340(7) Uani 1 1 d . . . . .
H5A H 0.495304 0.439380 -0.252820 0.041 Uiso 1 1 calc R U . . .
C6 C 0.3632(4) 0.3534(2) -0.30806(19) 0.0334(8) Uani 1 1 d . . . . .
H6A H 0.340372 0.392148 -0.353649 0.040 Uiso 1 1 calc R U . . .
C8 C 0.3052(5) 0.2702(2) -0.3010(2) 0.0525(11) Uani 1 1 d . . . . .
H8A H 0.241540 0.251173 -0.341905 0.063 Uiso 1 1 calc R U . . .
C9 C 0.3378(4) 0.2124(2) -0.2348(2) 0.0434(9) Uani 1 1 d . . . . .
H9A H 0.296327 0.154666 -0.229958 0.052 Uiso 1 1 calc R U . . .
C10 C 0.4567(3) 0.11059(19) 0.27206(17) 0.0214(6) Uani 1 1 d . . . . .
C11 C 0.5365(3) 0.0916(2) 0.41947(18) 0.0237(6) Uani 1 1 d . . . . .
C12 C 0.5569(3) 0.0194(2) 0.4737(2) 0.0271(7) Uani 1 1 d . . . . .
H12A H 0.558442 -0.041046 0.452960 0.033 Uiso 1 1 calc R U . . .
C13 C 0.5750(3) 0.0366(3) 0.5589(2) 0.0344(8) Uani 1 1 d . . . . .
H13 H 0.588457 -0.012578 0.596560 0.041 Uiso 1 1 calc R U . . .
C14 C 0.5737(4) 0.1240(3) 0.5897(2) 0.0398(9) Uani 1 1 d . . . . .
H14 H 0.586274 0.134860 0.648148 0.048 Uiso 1 1 calc R U . . .
C15 C 0.5540(4) 0.1955(3) 0.5353(2) 0.0429(9) Uani 1 1 d . . . . .
H15 H 0.553254 0.255767 0.556345 0.051 Uiso 1 1 calc R U . . .
C16 C 0.5351(4) 0.1801(2) 0.4494(2) 0.0360(8) Uani 1 1 d . . . . .
H16 H 0.521554 0.229491 0.411958 0.043 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 B2 1.959(3) . ?
Pd1 S1 2.3290(7) . ?
Pd1 S2 2.3320(7) . ?
Pd1 Cl1 2.4643(7) . ?
S1 C2 1.691(3) . ?
S2 C10 1.693(3) . ?
N1 C2 1.314(4) . ?
N1 C3 1.441(3) . ?
N1 H1 0.92(3) . ?
N2 C10 1.321(4) . ?
N2 C11 1.431(4) . ?
N2 H2 0.84(3) . ?
C1 C2 1.501(4) . ?
C1 B2 1.697(4) . ?
C1 B6 1.697(4) . ?
C1 B3 1.716(4) . ?
C1 B5 1.723(4) . ?
C1 B4 1.727(4) . ?
B2 C7 1.700(4) . ?
B2 B3 1.776(4) . ?
B2 B8 1.776(4) . ?
B2 B6 1.802(5) . ?
B3 B8 1.767(5) . ?
B3 B9 1.780(5) . ?
B3 B4 1.795(5) . ?
B3 H3 1.1200 . ?
B4 B9 1.769(5) . ?
B4 B10 1.770(5) . ?
B4 B5 1.780(5) . ?
B4 H4 1.1200 . ?
B5 B6 1.775(4) . ?
B5 B11 1.776(4) . ?
B5 B10 1.785(4) . ?
B5 H5 1.1200 . ?
B6 C7 1.692(4) . ?
B6 B11 1.765(4) . ?
B6 H6 1.1200 . ?
C7 C10 1.507(4) . ?
C7 B8 1.725(4) . ?
C7 B11 1.726(4) . ?
C7 B12 1.729(4) . ?
B8 B9 1.778(5) . ?
B8 B12 1.792(5) . ?
B8 H8 1.1200 . ?
B9 B12 1.785(5) . ?
B9 B10 1.787(5) . ?
B9 H9 1.1200 . ?
B10 B12 1.780(5) . ?
B10 B11 1.784(5) . ?
B10 H10 1.1200 . ?
B11 B12 1.783(5) . ?
B11 H11 1.1200 . ?
B12 H12 1.1200 . ?
C3 C9 1.368(4) . ?
C3 C4 1.380(4) . ?
C4 C5 1.381(4) . ?
C4 H4A 0.9500 . ?
C5 C6 1.380(5) . ?
C5 H5A 0.9500 . ?
C6 C8 1.361(5) . ?
C6 H6A 0.9500 . ?
C8 C9 1.392(5) . ?
C8 H8A 0.9500 . ?
C9 H9A 0.9500 . ?
C11 C12 1.384(4) . ?
C11 C16 1.390(5) . ?
C12 C13 1.389(5) . ?
C12 H12A 0.9500 . ?
C13 C14 1.378(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.378(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.395(5) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
B2 Pd1 S1 83.15(9) . . ?
B2 Pd1 S2 82.76(9) . . ?
S1 Pd1 S2 159.56(3) . . ?
B2 Pd1 Cl1 178.46(10) . . ?
S1 Pd1 Cl1 97.14(2) . . ?
S2 Pd1 Cl1 97.34(2) . . ?
C2 S1 Pd1 105.19(9) . . ?
C10 S2 Pd1 105.72(10) . . ?
C2 N1 C3 124.0(2) . . ?
C2 N1 H1 120(2) . . ?
C3 N1 H1 116(2) . . ?
C10 N2 C11 129.4(3) . . ?
C10 N2 H2 119(2) . . ?
C11 N2 H2 111(2) . . ?
C2 C1 B2 109.1(2) . . ?
C2 C1 B6 117.4(2) . . ?
B2 C1 B6 64.11(18) . . ?
C2 C1 B3 112.2(2) . . ?
B2 C1 B3 62.70(18) . . ?
B6 C1 B3 115.6(2) . . ?
C2 C1 B5 125.4(2) . . ?
B2 C1 B5 116.0(2) . . ?
B6 C1 B5 62.52(18) . . ?
B3 C1 B5 114.9(2) . . ?
C2 C1 B4 122.7(2) . . ?
B2 C1 B4 114.8(2) . . ?
B6 C1 B4 114.0(2) . . ?
B3 C1 B4 62.84(18) . . ?
B5 C1 B4 62.11(17) . . ?
C1 B2 C7 100.4(2) . . ?
C1 B2 B3 59.17(17) . . ?
C7 B2 B3 105.0(2) . . ?
C1 B2 B8 104.5(2) . . ?
C7 B2 B8 59.44(17) . . ?
B3 B2 B8 59.67(18) . . ?
C1 B2 B6 57.96(17) . . ?
C7 B2 B6 57.70(17) . . ?
B3 B2 B6 107.7(2) . . ?
B8 B2 B6 107.5(2) . . ?
C1 B2 Pd1 119.98(19) . . ?
C7 B2 Pd1 120.48(19) . . ?
B3 B2 Pd1 132.4(2) . . ?
B8 B2 Pd1 133.1(2) . . ?
B6 B2 Pd1 108.13(19) . . ?
C1 B3 B8 104.0(2) . . ?
C1 B3 B2 58.13(17) . . ?
B8 B3 B2 60.17(18) . . ?
C1 B3 B9 104.2(2) . . ?
B8 B3 B9 60.17(19) . . ?
B2 B3 B9 108.2(2) . . ?
C1 B3 B4 58.89(18) . . ?
B8 B3 B4 107.5(2) . . ?
B2 B3 B4 107.8(2) . . ?
B9 B3 B4 59.33(19) . . ?
C1 B3 H3 125.2 . . ?
B8 B3 H3 122.5 . . ?
B2 B3 H3 121.4 . . ?
B9 B3 H3 122.5 . . ?
B4 B3 H3 121.8 . . ?
C1 B4 B9 104.2(2) . . ?
C1 B4 B10 104.7(2) . . ?
B9 B4 B10 60.7(2) . . ?
C1 B4 B5 58.83(17) . . ?
B9 B4 B5 108.9(2) . . ?
B10 B4 B5 60.38(18) . . ?
C1 B4 B3 58.27(17) . . ?
B9 B4 B3 59.91(19) . . ?
B10 B4 B3 108.6(2) . . ?
B5 B4 B3 108.4(2) . . ?
C1 B4 H4 125.3 . . ?
B9 B4 H4 122.2 . . ?
B10 B4 H4 121.9 . . ?
B5 B4 H4 120.9 . . ?
B3 B4 H4 121.4 . . ?
C1 B5 B6 58.03(17) . . ?
C1 B5 B11 103.7(2) . . ?
B6 B5 B11 59.62(16) . . ?
C1 B5 B4 59.05(18) . . ?
B6 B5 B4 107.7(2) . . ?
B11 B5 B4 107.6(2) . . ?
C1 B5 B10 104.3(2) . . ?
B6 B5 B10 107.7(2) . . ?
B11 B5 B10 60.13(18) . . ?
B4 B5 B10 59.53(19) . . ?
C1 B5 H5 125.2 . . ?
B6 B5 H5 121.8 . . ?
B11 B5 H5 122.8 . . ?
B4 B5 H5 121.5 . . ?
B10 B5 H5 122.5 . . ?
C7 B6 C1 100.7(2) . . ?
C7 B6 B11 59.84(17) . . ?
C1 B6 B11 105.3(2) . . ?
C7 B6 B5 105.7(2) . . ?
C1 B6 B5 59.45(17) . . ?
B11 B6 B5 60.21(17) . . ?
C7 B6 B2 58.15(17) . . ?
C1 B6 B2 57.93(17) . . ?
B11 B6 B2 108.6(2) . . ?
B5 B6 B2 108.4(2) . . ?
C7 B6 H6 125.3 . . ?
C1 B6 H6 125.7 . . ?
B11 B6 H6 121.3 . . ?
B5 B6 H6 121.4 . . ?
B2 B6 H6 121.5 . . ?
C10 C7 B6 115.9(2) . . ?
C10 C7 B2 109.1(2) . . ?
B6 C7 B2 64.15(18) . . ?
C10 C7 B8 114.2(2) . . ?
B6 C7 B8 115.2(2) . . ?
B2 C7 B8 62.45(18) . . ?
C10 C7 B11 124.9(2) . . ?
B6 C7 B11 62.19(17) . . ?
B2 C7 B11 115.4(2) . . ?
B8 C7 B11 114.2(2) . . ?
C10 C7 B12 123.9(2) . . ?
B6 C7 B12 113.9(2) . . ?
B2 C7 B12 114.5(2) . . ?
B8 C7 B12 62.54(19) . . ?
B11 C7 B12 62.16(19) . . ?
C7 B8 B3 104.3(2) . . ?
C7 B8 B2 58.11(17) . . ?
B3 B8 B2 60.16(17) . . ?
C7 B8 B9 104.6(2) . . ?
B3 B8 B9 60.28(18) . . ?
B2 B8 B9 108.3(2) . . ?
C7 B8 B12 58.84(18) . . ?
B3 B8 B12 108.2(2) . . ?
B2 B8 B12 107.9(2) . . ?
B9 B8 B12 60.0(2) . . ?
C7 B8 H8 125.1 . . ?
B3 B8 H8 122.3 . . ?
B2 B8 H8 121.5 . . ?
B9 B8 H8 122.2 . . ?
B12 B8 H8 121.4 . . ?
B4 B9 B8 108.1(2) . . ?
B4 B9 B3 60.76(19) . . ?
B8 B9 B3 59.55(18) . . ?
B4 B9 B12 107.4(2) . . ?
B8 B9 B12 60.41(19) . . ?
B3 B9 B12 107.9(2) . . ?
B4 B9 B10 59.69(19) . . ?
B8 B9 B10 108.4(2) . . ?
B3 B9 B10 108.5(2) . . ?
B12 B9 B10 59.8(2) . . ?
B4 B9 H9 121.8 . . ?
B8 B9 H9 121.6 . . ?
B3 B9 H9 121.4 . . ?
B12 B9 H9 122.0 . . ?
B10 B9 H9 121.6 . . ?
B4 B10 B12 107.7(2) . . ?
B4 B10 B11 107.7(2) . . ?
B12 B10 B11 60.05(19) . . ?
B4 B10 B5 60.09(18) . . ?
B12 B10 B5 107.8(2) . . ?
B11 B10 B5 59.69(18) . . ?
B4 B10 B9 59.66(19) . . ?
B12 B10 B9 60.1(2) . . ?
B11 B10 B9 108.0(2) . . ?
B5 B10 B9 107.8(2) . . ?
B4 B10 H10 122.0 . . ?
B12 B10 H10 121.8 . . ?
B11 B10 H10 121.8 . . ?
B5 B10 H10 121.8 . . ?
B9 B10 H10 121.8 . . ?
C7 B11 B6 57.97(16) . . ?
C7 B11 B5 104.3(2) . . ?
B6 B11 B5 60.17(17) . . ?
C7 B11 B12 59.00(18) . . ?
B6 B11 B12 107.8(2) . . ?
B5 B11 B12 108.0(2) . . ?
C7 B11 B10 104.6(2) . . ?
B6 B11 B10 108.1(2) . . ?
B5 B11 B10 60.18(18) . . ?
B12 B11 B10 59.85(19) . . ?
C7 B11 H11 125.1 . . ?
B6 B11 H11 121.6 . . ?
B5 B11 H11 122.3 . . ?
B12 B11 H11 121.4 . . ?
B10 B11 H11 122.3 . . ?
C7 B12 B10 104.7(2) . . ?
C7 B12 B11 58.84(17) . . ?
B10 B12 B11 60.10(19) . . ?
C7 B12 B9 104.2(2) . . ?
B10 B12 B9 60.2(2) . . ?
B11 B12 B9 108.1(2) . . ?
C7 B12 B8 58.62(18) . . ?
B10 B12 B8 108.0(2) . . ?
B11 B12 B8 108.2(2) . . ?
B9 B12 B8 59.6(2) . . ?
C7 B12 H12 125.0 . . ?
B10 B12 H12 122.2 . . ?
B11 B12 H12 121.2 . . ?
B9 B12 H12 122.6 . . ?
B8 B12 H12 121.5 . . ?
N1 C2 C1 117.9(2) . . ?
N1 C2 S1 123.7(2) . . ?
C1 C2 S1 118.3(2) . . ?
C9 C3 C4 120.7(3) . . ?
C9 C3 N1 118.0(3) . . ?
C4 C3 N1 121.3(3) . . ?
C3 C4 C5 119.4(3) . . ?
C3 C4 H4A 120.3 . . ?
C5 C4 H4A 120.3 . . ?
C6 C5 C4 120.4(3) . . ?
C6 C5 H5A 119.8 . . ?
C4 C5 H5A 119.8 . . ?
C8 C6 C5 119.5(3) . . ?
C8 C6 H6A 120.2 . . ?
C5 C6 H6A 120.2 . . ?
C6 C8 C9 121.0(3) . . ?
C6 C8 H8A 119.5 . . ?
C9 C8 H8A 119.5 . . ?
C3 C9 C8 119.0(3) . . ?
C3 C9 H9A 120.5 . . ?
C8 C9 H9A 120.5 . . ?
N2 C10 C7 116.3(2) . . ?
N2 C10 S2 126.1(2) . . ?
C7 C10 S2 117.6(2) . . ?
C12 C11 C16 120.7(3) . . ?
C12 C11 N2 115.9(3) . . ?
C16 C11 N2 123.3(3) . . ?
C11 C12 C13 119.0(3) . . ?
C11 C12 H12A 120.5 . . ?
C13 C12 H12A 120.5 . . ?
C14 C13 C12 121.1(3) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C15 C14 C13 119.6(3) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C14 C15 C16 120.6(3) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C11 C16 C15 119.1(3) . . ?
C11 C16 H16 120.5 . . ?
C15 C16 H16 120.5 . . ?

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
C2 C1 B2 C7 -152.9(2) . . . . ?
B6 C1 B2 C7 -40.92(19) . . . . ?
B3 C1 B2 C7 101.3(2) . . . . ?
B5 C1 B2 C7 -4.7(3) . . . . ?
B4 C1 B2 C7 64.9(3) . . . . ?
C2 C1 B2 B3 105.8(2) . . . . ?
B6 C1 B2 B3 -142.2(2) . . . . ?
B5 C1 B2 B3 -106.1(2) . . . . ?
B4 C1 B2 B3 -36.4(2) . . . . ?
C2 C1 B2 B8 146.2(2) . . . . ?
B6 C1 B2 B8 -101.8(2) . . . . ?
B3 C1 B2 B8 40.4(2) . . . . ?
B5 C1 B2 B8 -65.6(3) . . . . ?
B4 C1 B2 B8 4.0(3) . . . . ?
C2 C1 B2 B6 -112.0(2) . . . . ?
B3 C1 B2 B6 142.2(2) . . . . ?
B5 C1 B2 B6 36.2(2) . . . . ?
B4 C1 B2 B6 105.8(2) . . . . ?
C2 C1 B2 Pd1 -18.4(3) . . . . ?
B6 C1 B2 Pd1 93.6(2) . . . . ?
B3 C1 B2 Pd1 -124.2(3) . . . . ?
B5 C1 B2 Pd1 129.8(2) . . . . ?
B4 C1 B2 Pd1 -160.6(2) . . . . ?
C2 C1 B3 B8 -141.3(2) . . . . ?
B2 C1 B3 B8 -40.6(2) . . . . ?
B6 C1 B3 B8 -3.0(3) . . . . ?
B5 C1 B3 B8 67.1(3) . . . . ?
B4 C1 B3 B8 102.1(2) . . . . ?
C2 C1 B3 B2 -100.7(2) . . . . ?
B6 C1 B3 B2 37.6(2) . . . . ?
B5 C1 B3 B2 107.7(2) . . . . ?
B4 C1 B3 B2 142.7(2) . . . . ?
C2 C1 B3 B9 156.4(2) . . . . ?
B2 C1 B3 B9 -102.8(2) . . . . ?
B6 C1 B3 B9 -65.2(3) . . . . ?
B5 C1 B3 B9 4.8(3) . . . . ?
B4 C1 B3 B9 39.9(2) . . . . ?
C2 C1 B3 B4 116.5(3) . . . . ?
B2 C1 B3 B4 -142.7(2) . . . . ?
B6 C1 B3 B4 -105.1(2) . . . . ?
B5 C1 B3 B4 -35.1(2) . . . . ?
C7 B2 B3 C1 -93.3(2) . . . . ?
B8 B2 B3 C1 -133.3(2) . . . . ?
B6 B2 B3 C1 -33.01(19) . . . . ?
Pd1 B2 B3 C1 104.1(3) . . . . ?
C1 B2 B3 B8 133.3(2) . . . . ?
C7 B2 B3 B8 40.0(2) . . . . ?
B6 B2 B3 B8 100.3(2) . . . . ?
Pd1 B2 B3 B8 -122.6(3) . . . . ?
C1 B2 B3 B9 95.7(2) . . . . ?
C7 B2 B3 B9 2.4(3) . . . . ?
B8 B2 B3 B9 -37.6(2) . . . . ?
B6 B2 B3 B9 62.7(3) . . . . ?
Pd1 B2 B3 B9 -160.2(2) . . . . ?
C1 B2 B3 B4 33.0(2) . . . . ?
C7 B2 B3 B4 -60.3(3) . . . . ?
B8 B2 B3 B4 -100.3(3) . . . . ?
B6 B2 B3 B4 0.0(3) . . . . ?
Pd1 B2 B3 B4 137.1(2) . . . . ?
C2 C1 B4 B9 -140.3(3) . . . . ?
B2 C1 B4 B9 -3.8(3) . . . . ?
B6 C1 B4 B9 67.5(3) . . . . ?
B3 C1 B4 B9 -40.2(2) . . . . ?
B5 C1 B4 B9 103.7(2) . . . . ?
C2 C1 B4 B10 156.8(3) . . . . ?
B2 C1 B4 B10 -66.7(3) . . . . ?
B6 C1 B4 B10 4.6(3) . . . . ?
B3 C1 B4 B10 -103.0(2) . . . . ?
B5 C1 B4 B10 40.9(2) . . . . ?
C2 C1 B4 B5 116.0(3) . . . . ?
B2 C1 B4 B5 -107.5(2) . . . . ?
B6 C1 B4 B5 -36.2(2) . . . . ?
B3 C1 B4 B5 -143.9(2) . . . . ?
C2 C1 B4 B3 -100.1(3) . . . . ?
B2 C1 B4 B3 36.4(2) . . . . ?
B6 C1 B4 B3 107.6(2) . . . . ?
B5 C1 B4 B3 143.9(2) . . . . ?
B8 B3 B4 C1 -96.2(2) . . . . ?
B2 B3 B4 C1 -32.7(2) . . . . ?
B9 B3 B4 C1 -133.7(2) . . . . ?
C1 B3 B4 B9 133.7(2) . . . . ?
B8 B3 B4 B9 37.5(2) . . . . ?
B2 B3 B4 B9 101.0(3) . . . . ?
C1 B3 B4 B10 96.2(2) . . . . ?
B8 B3 B4 B10 0.0(3) . . . . ?
B2 B3 B4 B10 63.5(3) . . . . ?
B9 B3 B4 B10 -37.5(2) . . . . ?
C1 B3 B4 B5 32.1(2) . . . . ?
B8 B3 B4 B5 -64.1(3) . . . . ?
B2 B3 B4 B5 -0.6(3) . . . . ?
B9 B3 B4 B5 -101.6(3) . . . . ?
C2 C1 B5 B6 105.5(3) . . . . ?
B2 C1 B5 B6 -36.8(2) . . . . ?
B3 C1 B5 B6 -107.1(2) . . . . ?
B4 C1 B5 B6 -142.5(2) . . . . ?
C2 C1 B5 B11 145.5(2) . . . . ?
B2 C1 B5 B11 3.2(3) . . . . ?
B6 C1 B5 B11 40.0(2) . . . . ?
B3 C1 B5 B11 -67.2(3) . . . . ?
B4 C1 B5 B11 -102.5(2) . . . . ?
C2 C1 B5 B4 -112.0(3) . . . . ?
B2 C1 B5 B4 105.7(3) . . . . ?
B6 C1 B5 B4 142.5(2) . . . . ?
B3 C1 B5 B4 35.3(2) . . . . ?
C2 C1 B5 B10 -152.3(2) . . . . ?
B2 C1 B5 B10 65.4(3) . . . . ?
B6 C1 B5 B10 102.2(2) . . . . ?
B3 C1 B5 B10 -5.0(3) . . . . ?
B4 C1 B5 B10 -40.3(2) . . . . ?
B9 B4 B5 C1 -95.5(2) . . . . ?
B10 B4 B5 C1 -133.3(2) . . . . ?
B3 B4 B5 C1 -31.9(2) . . . . ?
C1 B4 B5 B6 32.9(2) . . . . ?
B9 B4 B5 B6 -62.6(3) . . . . ?
B10 B4 B5 B6 -100.5(2) . . . . ?
B3 B4 B5 B6 1.0(3) . . . . ?
C1 B4 B5 B11 95.7(2) . . . . ?
B9 B4 B5 B11 0.3(3) . . . . ?
B10 B4 B5 B11 -37.6(2) . . . . ?
B3 B4 B5 B11 63.9(3) . . . . ?
C1 B4 B5 B10 133.3(2) . . . . ?
B9 B4 B5 B10 37.8(2) . . . . ?
B3 B4 B5 B10 101.4(2) . . . . ?
C2 C1 B6 C7 140.2(2) . . . . ?
B2 C1 B6 C7 41.21(19) . . . . ?
B3 C1 B6 C7 4.1(3) . . . . ?
B5 C1 B6 C7 -102.0(2) . . . . ?
B4 C1 B6 C7 -65.9(3) . . . . ?
C2 C1 B6 B11 -158.3(2) . . . . ?
B2 C1 B6 B11 102.6(2) . . . . ?
B3 C1 B6 B11 65.5(3) . . . . ?
B5 C1 B6 B11 -40.6(2) . . . . ?
B4 C1 B6 B11 -4.5(3) . . . . ?
C2 C1 B6 B5 -117.7(3) . . . . ?
B2 C1 B6 B5 143.3(2) . . . . ?
B3 C1 B6 B5 106.2(2) . . . . ?
B4 C1 B6 B5 36.1(2) . . . . ?
C2 C1 B6 B2 99.0(3) . . . . ?
B3 C1 B6 B2 -37.1(2) . . . . ?
B5 C1 B6 B2 -143.3(2) . . . . ?
B4 C1 B6 B2 -107.2(2) . . . . ?
C1 B5 B6 C7 93.3(2) . . . . ?
B11 B5 B6 C7 -40.3(2) . . . . ?
B4 B5 B6 C7 60.1(3) . . . . ?
B10 B5 B6 C7 -2.7(3) . . . . ?
B11 B5 B6 C1 -133.6(2) . . . . ?
B4 B5 B6 C1 -33.3(2) . . . . ?
B10 B5 B6 C1 -96.1(2) . . . . ?
C1 B5 B6 B11 133.6(2) . . . . ?
B4 B5 B6 B11 100.4(2) . . . . ?
B10 B5 B6 B11 37.6(2) . . . . ?
C1 B5 B6 B2 32.29(19) . . . . ?
B11 B5 B6 B2 -101.3(2) . . . . ?
B4 B5 B6 B2 -1.0(3) . . . . ?
B10 B5 B6 B2 -63.8(3) . . . . ?
C1 B2 B6 C7 -130.3(2) . . . . ?
B3 B2 B6 C7 -96.9(2) . . . . ?
B8 B2 B6 C7 -33.9(2) . . . . ?
Pd1 B2 B6 C7 115.1(2) . . . . ?
C7 B2 B6 C1 130.3(2) . . . . ?
B3 B2 B6 C1 33.5(2) . . . . ?
B8 B2 B6 C1 96.4(2) . . . . ?
Pd1 B2 B6 C1 -114.5(2) . . . . ?
C1 B2 B6 B11 -96.7(2) . . . . ?
C7 B2 B6 B11 33.6(2) . . . . ?
B3 B2 B6 B11 -63.2(3) . . . . ?
B8 B2 B6 B11 -0.3(3) . . . . ?
Pd1 B2 B6 B11 148.73(18) . . . . ?
C1 B2 B6 B5 -32.88(19) . . . . ?
C7 B2 B6 B5 97.5(2) . . . . ?
B3 B2 B6 B5 0.6(3) . . . . ?
B8 B2 B6 B5 63.5(3) . . . . ?
Pd1 B2 B6 B5 -147.42(18) . . . . ?
C1 B6 C7 C10 -140.8(2) . . . . ?
B11 B6 C7 C10 117.6(3) . . . . ?
B5 B6 C7 C10 158.1(2) . . . . ?
B2 B6 C7 C10 -99.7(3) . . . . ?
C1 B6 C7 B2 -41.09(19) . . . . ?
B11 B6 C7 B2 -142.6(2) . . . . ?
B5 B6 C7 B2 -102.1(2) . . . . ?
C1 B6 C7 B8 -3.8(3) . . . . ?
B11 B6 C7 B8 -105.3(2) . . . . ?
B5 B6 C7 B8 -64.8(3) . . . . ?
B2 B6 C7 B8 37.3(2) . . . . ?
C1 B6 C7 B11 101.5(2) . . . . ?
B5 B6 C7 B11 40.5(2) . . . . ?
B2 B6 C7 B11 142.6(2) . . . . ?
C1 B6 C7 B12 65.8(3) . . . . ?
B11 B6 C7 B12 -35.8(2) . . . . ?
B5 B6 C7 B12 4.7(3) . . . . ?
B2 B6 C7 B12 106.9(3) . . . . ?
C1 B2 C7 C10 151.3(2) . . . . ?
B3 B2 C7 C10 -148.1(2) . . . . ?
B8 B2 C7 C10 -108.0(3) . . . . ?
B6 B2 C7 C10 110.2(2) . . . . ?
Pd1 B2 C7 C10 17.1(3) . . . . ?
C1 B2 C7 B6 41.06(19) . . . . ?
B3 B2 C7 B6 101.7(2) . . . . ?
B8 B2 C7 B6 141.8(2) . . . . ?
Pd1 B2 C7 B6 -93.2(2) . . . . ?
C1 B2 C7 B8 -100.7(2) . . . . ?
B3 B2 C7 B8 -40.1(2) . . . . ?
B6 B2 C7 B8 -141.8(2) . . . . ?
Pd1 B2 C7 B8 125.0(2) . . . . ?
C1 B2 C7 B11 4.6(3) . . . . ?
B3 B2 C7 B11 65.2(3) . . . . ?
B8 B2 C7 B11 105.3(2) . . . . ?
B6 B2 C7 B11 -36.5(2) . . . . ?
Pd1 B2 C7 B11 -129.6(2) . . . . ?
C1 B2 C7 B12 -64.8(3) . . . . ?
B3 B2 C7 B12 -4.2(3) . . . . ?
B8 B2 C7 B12 35.9(2) . . . . ?
B6 B2 C7 B12 -105.9(3) . . . . ?
Pd1 B2 C7 B12 160.9(2) . . . . ?
C10 C7 B8 B3 140.0(2) . . . . ?
B6 C7 B8 B3 2.3(3) . . . . ?
B2 C7 B8 B3 40.2(2) . . . . ?
B11 C7 B8 B3 -67.0(3) . . . . ?
B12 C7 B8 B3 -102.8(2) . . . . ?
C10 C7 B8 B2 99.8(2) . . . . ?
B6 C7 B8 B2 -37.9(2) . . . . ?
B11 C7 B8 B2 -107.2(2) . . . . ?
B12 C7 B8 B2 -143.0(2) . . . . ?
C10 C7 B8 B9 -157.5(2) . . . . ?
B6 C7 B8 B9 64.7(3) . . . . ?
B2 C7 B8 B9 102.7(2) . . . . ?
B11 C7 B8 B9 -4.6(3) . . . . ?
B12 C7 B8 B9 -40.4(2) . . . . ?
C10 C7 B8 B12 -117.1(3) . . . . ?
B6 C7 B8 B12 105.1(3) . . . . ?
B2 C7 B8 B12 143.0(2) . . . . ?
B11 C7 B8 B12 35.8(2) . . . . ?
C1 B3 B8 C7 0.4(3) . . . . ?
B2 B3 B8 C7 -39.2(2) . . . . ?
B9 B3 B8 C7 98.9(2) . . . . ?
B4 B3 B8 C7 61.7(3) . . . . ?
C1 B3 B8 B2 39.57(19) . . . . ?
B9 B3 B8 B2 138.1(3) . . . . ?
B4 B3 B8 B2 100.9(2) . . . . ?
C1 B3 B8 B9 -98.5(2) . . . . ?
B2 B3 B8 B9 -138.1(3) . . . . ?
B4 B3 B8 B9 -37.2(2) . . . . ?
C1 B3 B8 B12 -61.0(3) . . . . ?
B2 B3 B8 B12 -100.6(2) . . . . ?
B9 B3 B8 B12 37.5(2) . . . . ?
B4 B3 B8 B12 0.3(3) . . . . ?
C1 B2 B8 C7 93.7(2) . . . . ?
B3 B2 B8 C7 133.9(2) . . . . ?
B6 B2 B8 C7 33.23(19) . . . . ?
Pd1 B2 B8 C7 -104.7(3) . . . . ?
C1 B2 B8 B3 -40.2(2) . . . . ?
C7 B2 B8 B3 -133.9(2) . . . . ?
B6 B2 B8 B3 -100.6(2) . . . . ?
Pd1 B2 B8 B3 121.4(3) . . . . ?
C1 B2 B8 B9 -2.5(3) . . . . ?
C7 B2 B8 B9 -96.2(2) . . . . ?
B3 B2 B8 B9 37.7(2) . . . . ?
B6 B2 B8 B9 -63.0(3) . . . . ?
Pd1 B2 B8 B9 159.1(2) . . . . ?
C1 B2 B8 B12 61.0(3) . . . . ?
C7 B2 B8 B12 -32.7(2) . . . . ?
B3 B2 B8 B12 101.1(2) . . . . ?
B6 B2 B8 B12 0.5(3) . . . . ?
Pd1 B2 B8 B12 -137.4(3) . . . . ?
C1 B4 B9 B8 1.9(3) . . . . ?
B10 B4 B9 B8 101.1(3) . . . . ?
B5 B4 B9 B8 63.4(3) . . . . ?
B3 B4 B9 B8 -37.4(2) . . . . ?
C1 B4 B9 B3 39.4(2) . . . . ?
B10 B4 B9 B3 138.5(2) . . . . ?
B5 B4 B9 B3 100.8(2) . . . . ?
C1 B4 B9 B12 -61.8(3) . . . . ?
B10 B4 B9 B12 37.3(2) . . . . ?
B5 B4 B9 B12 -0.4(3) . . . . ?
B3 B4 B9 B12 -101.2(2) . . . . ?
C1 B4 B9 B10 -99.2(2) . . . . ?
B5 B4 B9 B10 -37.7(2) . . . . ?
B3 B4 B9 B10 -138.5(2) . . . . ?
C7 B8 B9 B4 -60.4(3) . . . . ?
B3 B8 B9 B4 38.0(2) . . . . ?
B2 B8 B9 B4 0.3(3) . . . . ?
B12 B8 B9 B4 -100.2(3) . . . . ?
C7 B8 B9 B3 -98.4(2) . . . . ?
B2 B8 B9 B3 -37.6(2) . . . . ?
B12 B8 B9 B3 -138.2(2) . . . . ?
C7 B8 B9 B12 39.8(2) . . . . ?
B3 B8 B9 B12 138.2(2) . . . . ?
B2 B8 B9 B12 100.5(3) . . . . ?
C7 B8 B9 B10 2.8(3) . . . . ?
B3 B8 B9 B10 101.2(3) . . . . ?
B2 B8 B9 B10 63.5(3) . . . . ?
B12 B8 B9 B10 -37.0(2) . . . . ?
C1 B3 B9 B4 -39.7(2) . . . . ?
B8 B3 B9 B4 -137.9(2) . . . . ?
B2 B3 B9 B4 -100.3(2) . . . . ?
C1 B3 B9 B8 98.3(2) . . . . ?
B2 B3 B9 B8 37.6(2) . . . . ?
B4 B3 B9 B8 137.9(2) . . . . ?
C1 B3 B9 B12 60.7(3) . . . . ?
B8 B3 B9 B12 -37.6(2) . . . . ?
B2 B3 B9 B12 0.0(3) . . . . ?
B4 B3 B9 B12 100.4(3) . . . . ?
C1 B3 B9 B10 -2.6(3) . . . . ?
B8 B3 B9 B10 -100.8(3) . . . . ?
B2 B3 B9 B10 -63.2(3) . . . . ?
B4 B3 B9 B10 37.1(2) . . . . ?
C1 B4 B10 B12 60.7(3) . . . . ?
B9 B4 B10 B12 -37.5(2) . . . . ?
B5 B4 B10 B12 100.8(2) . . . . ?
B3 B4 B10 B12 -0.3(3) . . . . ?
C1 B4 B10 B11 -2.7(3) . . . . ?
B9 B4 B10 B11 -100.9(3) . . . . ?
B5 B4 B10 B11 37.4(2) . . . . ?
B3 B4 B10 B11 -63.7(3) . . . . ?
C1 B4 B10 B5 -40.1(2) . . . . ?
B9 B4 B10 B5 -138.3(2) . . . . ?
B3 B4 B10 B5 -101.1(2) . . . . ?
C1 B4 B10 B9 98.2(2) . . . . ?
B5 B4 B10 B9 138.3(2) . . . . ?
B3 B4 B10 B9 37.2(2) . . . . ?
C1 B5 B10 B4 40.1(2) . . . . ?
B6 B5 B10 B4 100.6(2) . . . . ?
B11 B5 B10 B4 137.9(2) . . . . ?
C1 B5 B10 B12 -60.5(3) . . . . ?
B6 B5 B10 B12 0.0(3) . . . . ?
B11 B5 B10 B12 37.4(2) . . . . ?
B4 B5 B10 B12 -100.6(3) . . . . ?
C1 B5 B10 B11 -97.8(2) . . . . ?
B6 B5 B10 B11 -37.3(2) . . . . ?
B4 B5 B10 B11 -137.9(2) . . . . ?
C1 B5 B10 B9 3.0(3) . . . . ?
B6 B5 B10 B9 63.5(3) . . . . ?
B11 B5 B10 B9 100.8(3) . . . . ?
B4 B5 B10 B9 -37.1(2) . . . . ?
B8 B9 B10 B4 -100.7(2) . . . . ?
B3 B9 B10 B4 -37.6(2) . . . . ?
B12 B9 B10 B4 -138.0(2) . . . . ?
B4 B9 B10 B12 138.0(2) . . . . ?
B8 B9 B10 B12 37.3(2) . . . . ?
B3 B9 B10 B12 100.4(2) . . . . ?
B4 B9 B10 B11 100.4(2) . . . . ?
B8 B9 B10 B11 -0.3(3) . . . . ?
B3 B9 B10 B11 62.8(3) . . . . ?
B12 B9 B10 B11 -37.6(2) . . . . ?
B4 B9 B10 B5 37.3(2) . . . . ?
B8 B9 B10 B5 -63.4(3) . . . . ?
B3 B9 B10 B5 -0.2(3) . . . . ?
B12 B9 B10 B5 -100.7(2) . . . . ?
C10 C7 B11 B6 -103.5(3) . . . . ?
B2 C7 B11 B6 37.2(2) . . . . ?
B8 C7 B11 B6 106.9(2) . . . . ?
B12 C7 B11 B6 142.8(2) . . . . ?
C10 C7 B11 B5 -143.7(2) . . . . ?
B6 C7 B11 B5 -40.1(2) . . . . ?
B2 C7 B11 B5 -2.9(3) . . . . ?
B8 C7 B11 B5 66.7(3) . . . . ?
B12 C7 B11 B5 102.7(2) . . . . ?
C10 C7 B11 B12 113.6(3) . . . . ?
B6 C7 B11 B12 -142.8(2) . . . . ?
B2 C7 B11 B12 -105.6(3) . . . . ?
B8 C7 B11 B12 -36.0(2) . . . . ?
C10 C7 B11 B10 154.0(2) . . . . ?
B6 C7 B11 B10 -102.5(2) . . . . ?
B2 C7 B11 B10 -65.3(3) . . . . ?
B8 C7 B11 B10 4.4(3) . . . . ?
B12 C7 B11 B10 40.3(2) . . . . ?
C1 B6 B11 C7 -93.7(2) . . . . ?
B5 B6 B11 C7 -133.9(2) . . . . ?
B2 B6 B11 C7 -33.0(2) . . . . ?
C7 B6 B11 B5 133.9(2) . . . . ?
C1 B6 B11 B5 40.2(2) . . . . ?
B2 B6 B11 B5 101.0(2) . . . . ?
C7 B6 B11 B12 33.0(2) . . . . ?
C1 B6 B11 B12 -60.7(3) . . . . ?
B5 B6 B11 B12 -101.0(2) . . . . ?
B2 B6 B11 B12 0.0(3) . . . . ?
C7 B6 B11 B10 96.2(2) . . . . ?
C1 B6 B11 B10 2.5(3) . . . . ?
B5 B6 B11 B10 -37.7(2) . . . . ?
B2 B6 B11 B10 63.3(3) . . . . ?
C1 B5 B11 C7 -0.1(3) . . . . ?
B6 B5 B11 C7 39.1(2) . . . . ?
B4 B5 B11 C7 -61.6(3) . . . . ?
B10 B5 B11 C7 -98.9(2) . . . . ?
C1 B5 B11 B6 -39.2(2) . . . . ?
B4 B5 B11 B6 -100.6(2) . . . . ?
B10 B5 B11 B6 -137.9(2) . . . . ?
C1 B5 B11 B12 61.4(3) . . . . ?
B6 B5 B11 B12 100.6(2) . . . . ?
B4 B5 B11 B12 0.0(3) . . . . ?
B10 B5 B11 B12 -37.3(2) . . . . ?
C1 B5 B11 B10 98.7(2) . . . . ?
B6 B5 B11 B10 137.9(2) . . . . ?
B4 B5 B11 B10 37.3(2) . . . . ?
B4 B10 B11 C7 60.7(3) . . . . ?
B12 B10 B11 C7 -39.9(2) . . . . ?
B5 B10 B11 C7 98.3(2) . . . . ?
B9 B10 B11 C7 -2.3(3) . . . . ?
B4 B10 B11 B6 0.1(3) . . . . ?
B12 B10 B11 B6 -100.5(2) . . . . ?
B5 B10 B11 B6 37.7(2) . . . . ?
B9 B10 B11 B6 -62.9(3) . . . . ?
B4 B10 B11 B5 -37.6(2) . . . . ?
B12 B10 B11 B5 -138.2(2) . . . . ?
B9 B10 B11 B5 -100.6(2) . . . . ?
B4 B10 B11 B12 100.6(3) . . . . ?
B5 B10 B11 B12 138.2(2) . . . . ?
B9 B10 B11 B12 37.6(2) . . . . ?
C10 C7 B12 B10 -155.6(3) . . . . ?
B6 C7 B12 B10 -4.7(3) . . . . ?
B2 C7 B12 B10 66.5(3) . . . . ?
B8 C7 B12 B10 102.4(3) . . . . ?
B11 C7 B12 B10 -40.5(2) . . . . ?
C10 C7 B12 B11 -115.2(3) . . . . ?
B6 C7 B12 B11 35.8(2) . . . . ?
B2 C7 B12 B11 107.0(2) . . . . ?
B8 C7 B12 B11 142.9(2) . . . . ?
C10 C7 B12 B9 142.0(3) . . . . ?
B6 C7 B12 B9 -67.0(3) . . . . ?
B2 C7 B12 B9 4.2(3) . . . . ?
B8 C7 B12 B9 40.1(2) . . . . ?
B11 C7 B12 B9 -102.8(2) . . . . ?
C10 C7 B12 B8 101.9(3) . . . . ?
B6 C7 B12 B8 -107.1(3) . . . . ?
B2 C7 B12 B8 -35.9(2) . . . . ?
B11 C7 B12 B8 -142.9(2) . . . . ?
B4 B10 B12 C7 -60.8(3) . . . . ?
B11 B10 B12 C7 39.8(2) . . . . ?
B5 B10 B12 C7 2.6(3) . . . . ?
B9 B10 B12 C7 -98.1(2) . . . . ?
B4 B10 B12 B11 -100.6(2) . . . . ?
B5 B10 B12 B11 -37.2(2) . . . . ?
B9 B10 B12 B11 -138.0(2) . . . . ?
B4 B10 B12 B9 37.3(2) . . . . ?
B11 B10 B12 B9 138.0(2) . . . . ?
B5 B10 B12 B9 100.8(3) . . . . ?
B4 B10 B12 B8 0.5(3) . . . . ?
B11 B10 B12 B8 101.1(2) . . . . ?
B5 B10 B12 B8 63.9(3) . . . . ?
B9 B10 B12 B8 -36.8(2) . . . . ?
B6 B11 B12 C7 -32.6(2) . . . . ?
B5 B11 B12 C7 -96.1(2) . . . . ?
B10 B11 B12 C7 -133.6(2) . . . . ?
C7 B11 B12 B10 133.6(2) . . . . ?
B6 B11 B12 B10 101.1(2) . . . . ?
B5 B11 B12 B10 37.5(2) . . . . ?
C7 B11 B12 B9 95.9(2) . . . . ?
B6 B11 B12 B9 63.4(3) . . . . ?
B5 B11 B12 B9 -0.2(3) . . . . ?
B10 B11 B12 B9 -37.7(2) . . . . ?
C7 B11 B12 B8 32.9(2) . . . . ?
B6 B11 B12 B8 0.3(3) . . . . ?
B5 B11 B12 B8 -63.3(3) . . . . ?
B10 B11 B12 B8 -100.7(3) . . . . ?
B4 B9 B12 C7 61.7(3) . . . . ?
B8 B9 B12 C7 -39.6(2) . . . . ?
B3 B9 B12 C7 -2.4(3) . . . . ?
B10 B9 B12 C7 99.0(2) . . . . ?
B4 B9 B12 B10 -37.3(2) . . . . ?
B8 B9 B12 B10 -138.6(2) . . . . ?
B3 B9 B12 B10 -101.4(3) . . . . ?
B4 B9 B12 B11 0.4(3) . . . . ?
B8 B9 B12 B11 -101.0(2) . . . . ?
B3 B9 B12 B11 -63.8(3) . . . . ?
B10 B9 B12 B11 37.6(2) . . . . ?
B4 B9 B12 B8 101.3(2) . . . . ?
B3 B9 B12 B8 37.2(2) . . . . ?
B10 B9 B12 B8 138.6(2) . . . . ?
B3 B8 B12 C7 96.1(2) . . . . ?
B2 B8 B12 C7 32.4(2) . . . . ?
B9 B8 B12 C7 133.6(2) . . . . ?
C7 B8 B12 B10 -96.5(2) . . . . ?
B3 B8 B12 B10 -0.5(3) . . . . ?
B2 B8 B12 B10 -64.1(3) . . . . ?
B9 B8 B12 B10 37.1(2) . . . . ?
C7 B8 B12 B11 -32.9(2) . . . . ?
B3 B8 B12 B11 63.1(3) . . . . ?
B2 B8 B12 B11 -0.5(3) . . . . ?
B9 B8 B12 B11 100.7(2) . . . . ?
C7 B8 B12 B9 -133.6(2) . . . . ?
B3 B8 B12 B9 -37.6(2) . . . . ?
B2 B8 B12 B9 -101.2(2) . . . . ?
C3 N1 C2 C1 169.2(2) . . . . ?
C3 N1 C2 S1 -7.7(4) . . . . ?
B2 C1 C2 N1 -175.2(3) . . . . ?
B6 C1 C2 N1 114.8(3) . . . . ?
B3 C1 C2 N1 -107.7(3) . . . . ?
B5 C1 C2 N1 40.4(4) . . . . ?
B4 C1 C2 N1 -36.6(4) . . . . ?
B2 C1 C2 S1 1.9(3) . . . . ?
B6 C1 C2 S1 -68.1(3) . . . . ?
B3 C1 C2 S1 69.4(3) . . . . ?
B5 C1 C2 S1 -142.5(2) . . . . ?
B4 C1 C2 S1 140.5(2) . . . . ?
Pd1 S1 C2 N1 -172.0(2) . . . . ?
Pd1 S1 C2 C1 11.1(2) . . . . ?
C2 N1 C3 C9 -102.3(4) . . . . ?
C2 N1 C3 C4 78.1(4) . . . . ?
C9 C3 C4 C5 -0.5(5) . . . . ?
N1 C3 C4 C5 179.1(3) . . . . ?
C3 C4 C5 C6 -0.3(5) . . . . ?
C4 C5 C6 C8 0.7(5) . . . . ?
C5 C6 C8 C9 -0.2(6) . . . . ?
C4 C3 C9 C8 1.0(6) . . . . ?
N1 C3 C9 C8 -178.7(4) . . . . ?
C6 C8 C9 C3 -0.6(7) . . . . ?
C11 N2 C10 C7 -177.9(3) . . . . ?
C11 N2 C10 S2 0.0(5) . . . . ?
B6 C7 C10 N2 -112.3(3) . . . . ?
B2 C7 C10 N2 177.9(2) . . . . ?
B8 C7 C10 N2 110.3(3) . . . . ?
B11 C7 C10 N2 -39.3(4) . . . . ?
B12 C7 C10 N2 38.2(4) . . . . ?
B6 C7 C10 S2 69.7(3) . . . . ?
B2 C7 C10 S2 -0.2(3) . . . . ?
B8 C7 C10 S2 -67.8(3) . . . . ?
B11 C7 C10 S2 142.6(2) . . . . ?
B12 C7 C10 S2 -139.9(2) . . . . ?
Pd1 S2 C10 N2 169.6(2) . . . . ?
Pd1 S2 C10 C7 -12.5(2) . . . . ?
C10 N2 C11 C12 150.3(3) . . . . ?
C10 N2 C11 C16 -33.1(5) . . . . ?
C16 C11 C12 C13 0.5(5) . . . . ?
N2 C11 C12 C13 177.2(3) . . . . ?
C11 C12 C13 C14 -0.4(5) . . . . ?
C12 C13 C14 C15 0.1(6) . . . . ?
C13 C14 C15 C16 0.1(6) . . . . ?
C12 C11 C16 C15 -0.3(6) . . . . ?
N2 C11 C16 C15 -176.8(4) . . . . ?
C14 C15 C16 C11 0.0(6) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2 Cl1 0.84(3) 2.63(3) 3.419(3) 156(3) 3_645
N1 H1 Cl1 0.92(3) 2.37(3) 3.169(3) 146(3) 4

_refine_diff_density_max         0.338
_refine_diff_density_min         -0.372
_refine_diff_density_rms         0.052

####################################################################### 
# 
# 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_210321b_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2080794'
loop_
_audit_author_name
_audit_author_address
Lin
;Fudan University
China
;
_audit_update_record             
;
2021-04-28 deposited with the CCDC.	2021-08-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H38 B10 Cl4 N6 Pd2 S2'
_chemical_formula_weight         1105.56

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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'
B B 0.0070 0.0029 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.0375 3.1039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   18.177(3)
_cell_length_b                   16.674(2)
_cell_length_c                   15.236(5)
_cell_angle_alpha                90
_cell_angle_beta                 104.882(17)
_cell_angle_gamma                90
_cell_volume                     4463.1(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    3026
_cell_measurement_theta_min      3.74
_cell_measurement_theta_max      52.64

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_F_000             2200
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    6.657
_shelx_estimated_absorpt_T_min   0.502
_shelx_estimated_absorpt_T_max   0.556
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.621
_exptl_absorpt_correction_T_max  0.751
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.34138
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18704
_diffrn_reflns_av_unetI/netI     0.1002
_diffrn_reflns_av_R_equivalents  0.1012
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.741
_diffrn_reflns_theta_max         56.500
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4483
_reflns_number_gt                2781
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.1447P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.00073(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4483
_refine_ls_number_parameters     285
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.1216
_refine_ls_R_factor_gt           0.0728
_refine_ls_wR_factor_ref         0.2277
_refine_ls_wR_factor_gt          0.1997
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.49847(3) 0.41001(4) 0.35192(4) 0.0369(3) Uani 1 1 d . . . . .
S1 S 0.37302(12) 0.39989(14) 0.27854(16) 0.0452(6) Uani 1 1 d . . . . .
N1 N 0.2908(4) 0.2757(5) 0.1886(5) 0.0470(18) Uani 1 1 d . . . . .
N2 N 0.6035(4) 0.4289(4) 0.4486(5) 0.0364(15) Uani 1 1 d . . . . .
N3 N 0.4965(3) 0.5375(4) 0.3763(5) 0.0384(16) Uani 1 1 d . . . . .
B1 B 0.5047(5) 0.2943(6) 0.3100(7) 0.039(2) Uani 1 1 d . . . . .
B2 B 0.4592(6) 0.2062(6) 0.3379(7) 0.043(2) Uani 1 1 d . . . . .
H2 H 0.431493 0.206518 0.395570 0.051 Uiso 1 1 calc R U . . .
B3 B 0.4192(6) 0.1534(6) 0.2341(7) 0.046(2) Uani 1 1 d . . . . .
H3 H 0.364487 0.119406 0.223402 0.055 Uiso 1 1 calc R U . . .
B4 B 0.4417(5) 0.2061(6) 0.1445(7) 0.039(2) Uani 1 1 d D . . . .
H4 H 0.400(3) 0.203(4) 0.077(3) 0.021(17) Uiso 1 1 d D . . . .
B5 B 0.4950(6) 0.1193(7) 0.1899(8) 0.048(2) Uani 1 1 d . . . . .
H5 H 0.491996 0.062102 0.150535 0.057 Uiso 1 1 calc R U . . .
C1 C 0.4261(4) 0.2551(5) 0.2350(5) 0.0391(19) Uani 1 1 d . . . . .
C2 C 0.3552(4) 0.3058(5) 0.2281(5) 0.0378(19) Uani 1 1 d . . . . .
C3 C 0.2234(4) 0.3190(6) 0.1885(6) 0.045(2) Uani 1 1 d . . . . .
C4 C 0.1755(5) 0.3403(6) 0.1074(7) 0.050(2) Uani 1 1 d . . . . .
H4A H 0.189737 0.329805 0.052681 0.060 Uiso 1 1 calc R U . . .
C5 C 0.1046(5) 0.3778(7) 0.1034(8) 0.059(3) Uani 1 1 d . . . . .
H5A H 0.072231 0.393491 0.046619 0.071 Uiso 1 1 calc R U . . .
C6 C 0.0830(6) 0.3916(6) 0.1831(8) 0.060(3) Uani 1 1 d . . . . .
H6 H 0.035439 0.416133 0.181296 0.072 Uiso 1 1 calc R U . . .
C7 C 0.1324(6) 0.3686(7) 0.2667(8) 0.063(3) Uani 1 1 d . . . . .
H7 H 0.118792 0.377905 0.321937 0.076 Uiso 1 1 calc R U . . .
C8 C 0.2004(5) 0.3326(6) 0.2673(7) 0.052(2) Uani 1 1 d . . . . .
H8 H 0.232949 0.316431 0.323819 0.063 Uiso 1 1 calc R U . . .
C9 C 0.6524(5) 0.3721(6) 0.4899(6) 0.042(2) Uani 1 1 d . . . . .
H9 H 0.643338 0.318209 0.469907 0.051 Uiso 1 1 calc R U . . .
C10 C 0.7161(5) 0.3888(6) 0.5610(6) 0.045(2) Uani 1 1 d . . . . .
H10 H 0.748030 0.346867 0.591533 0.054 Uiso 1 1 calc R U . . .
C11 C 0.7310(5) 0.4655(6) 0.5849(6) 0.047(2) Uani 1 1 d . . . . .
H11 H 0.775781 0.478861 0.630384 0.057 Uiso 1 1 calc R U . . .
C12 C 0.6826(5) 0.5239(6) 0.5444(6) 0.047(2) Uani 1 1 d . . . . .
H12 H 0.692749 0.578140 0.562680 0.057 Uiso 1 1 calc R U . . .
C13 C 0.6183(4) 0.5050(5) 0.4762(6) 0.0393(19) Uani 1 1 d . . . . .
C14 C 0.5611(5) 0.5675(5) 0.4329(6) 0.0381(19) Uani 1 1 d . . . . .
C15 C 0.5707(5) 0.6482(6) 0.4471(7) 0.053(2) Uani 1 1 d . . . . .
H15 H 0.616375 0.667694 0.486822 0.064 Uiso 1 1 calc R U . . .
C16 C 0.5153(5) 0.7016(6) 0.4045(8) 0.060(3) Uani 1 1 d . . . . .
H16 H 0.521483 0.757642 0.415189 0.072 Uiso 1 1 calc R U . . .
C17 C 0.4501(5) 0.6709(6) 0.3455(7) 0.049(2) Uani 1 1 d . . . . .
H17 H 0.411081 0.705893 0.313590 0.059 Uiso 1 1 calc R U . . .
C18 C 0.4428(5) 0.5894(6) 0.3340(7) 0.046(2) Uani 1 1 d . . . . .
H18 H 0.397659 0.568813 0.294188 0.055 Uiso 1 1 calc R U . . .
C19 C 0.7998(11) 0.5536(12) 0.3884(12) 0.127(6) Uani 1 1 d . U . . .
H19A H 0.824877 0.541797 0.339321 0.153 Uiso 1 1 calc R U . . .
H19B H 0.768262 0.506743 0.394878 0.153 Uiso 1 1 calc R U . . .
Cl1 Cl 0.8724(3) 0.5694(4) 0.4945(3) 0.1379(18) Uani 1 1 d . . . . .
Cl2 Cl 0.7440(4) 0.6341(4) 0.3599(5) 0.179(3) Uani 1 1 d . . . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 B1 2.044(10) . ?
Pd1 N2 2.114(7) . ?
Pd1 N3 2.160(7) . ?
Pd1 S1 2.273(2) . ?
Pd1 Pd1 3.1206(15) 2_655 ?
S1 C2 1.741(9) . ?
N1 C2 1.274(10) . ?
N1 C3 1.421(11) . ?
N2 C9 1.339(11) . ?
N2 C13 1.343(11) . ?
N3 C18 1.339(11) . ?
N3 C14 1.361(10) . ?
B1 C1 1.709(12) 2_655 ?
B1 C1 1.714(12) . ?
B1 B2 1.791(14) . ?
B1 B1 1.793(19) 2_655 ?
B1 B4 1.802(14) 2_655 ?
B2 C1 1.732(13) . ?
B2 B4 1.752(14) 2_655 ?
B2 B5 1.775(15) 2_655 ?
B2 B3 1.792(14) . ?
B2 H2 1.1200 . ?
B3 C1 1.701(14) . ?
B3 B4 1.757(15) . ?
B3 B5 1.775(16) . ?
B3 B5 1.781(15) 2_655 ?
B3 H3 1.1200 . ?
B4 C1 1.688(13) . ?
B4 B5 1.779(14) . ?
B4 H4 1.11(4) . ?
B5 B5 1.79(2) 2_655 ?
B5 H5 1.1200 . ?
C1 C2 1.522(11) . ?
C3 C4 1.363(13) . ?
C3 C8 1.389(13) . ?
C4 C5 1.420(13) . ?
C4 H4A 0.9500 . ?
C5 C6 1.387(15) . ?
C5 H5A 0.9500 . ?
C6 C7 1.411(16) . ?
C6 H6 0.9500 . ?
C7 C8 1.371(14) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.396(12) . ?
C9 H9 0.9500 . ?
C10 C11 1.338(13) . ?
C10 H10 0.9500 . ?
C11 C12 1.351(13) . ?
C11 H11 0.9500 . ?
C12 C13 1.387(11) . ?
C12 H12 0.9500 . ?
C13 C14 1.499(12) . ?
C14 C15 1.367(13) . ?
C15 C16 1.376(14) . ?
C15 H15 0.9500 . ?
C16 C17 1.388(13) . ?
C16 H16 0.9500 . ?
C17 C18 1.374(13) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 Cl2 1.670(16) . ?
C19 Cl1 1.82(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
B1 Pd1 N2 104.2(3) . . ?
B1 Pd1 N3 170.8(3) . . ?
N2 Pd1 N3 77.6(3) . . ?
B1 Pd1 S1 84.6(3) . . ?
N2 Pd1 S1 165.02(19) . . ?
N3 Pd1 S1 95.68(17) . . ?
B1 Pd1 Pd1 70.9(3) . 2_655 ?
N2 Pd1 Pd1 116.72(18) . 2_655 ?
N3 Pd1 Pd1 100.15(18) . 2_655 ?
S1 Pd1 Pd1 77.44(7) . 2_655 ?
C2 S1 Pd1 109.5(3) . . ?
C2 N1 C3 119.2(8) . . ?
C9 N2 C13 117.7(7) . . ?
C9 N2 Pd1 126.5(6) . . ?
C13 N2 Pd1 115.5(5) . . ?
C18 N3 C14 118.2(8) . . ?
C18 N3 Pd1 126.5(6) . . ?
C14 N3 Pd1 114.9(5) . . ?
C1 B1 C1 99.2(7) 2_655 . ?
C1 B1 B2 102.3(7) 2_655 . ?
C1 B1 B2 59.2(5) . . ?
C1 B1 B1 58.5(5) 2_655 2_655 ?
C1 B1 B1 58.3(5) . 2_655 ?
B2 B1 B1 108.2(6) . 2_655 ?
C1 B1 B4 57.4(5) 2_655 2_655 ?
C1 B1 B4 102.7(7) . 2_655 ?
B2 B1 B4 58.4(6) . 2_655 ?
B1 B1 B4 107.0(6) 2_655 2_655 ?
C1 B1 Pd1 126.3(6) 2_655 . ?
C1 B1 Pd1 117.7(6) . . ?
B2 B1 Pd1 129.4(6) . . ?
B1 B1 Pd1 108.7(3) 2_655 . ?
B4 B1 Pd1 135.9(6) 2_655 . ?
C1 B2 B4 104.1(7) . 2_655 ?
C1 B2 B5 104.2(7) . 2_655 ?
B4 B2 B5 60.6(6) 2_655 2_655 ?
C1 B2 B1 58.2(5) . . ?
B4 B2 B1 61.1(6) 2_655 . ?
B5 B2 B1 109.9(7) 2_655 . ?
C1 B2 B3 57.7(5) . . ?
B4 B2 B3 107.6(7) 2_655 . ?
B5 B2 B3 59.9(6) 2_655 . ?
B1 B2 B3 107.5(7) . . ?
C1 B2 H2 125.9 . . ?
B4 B2 H2 122.1 2_655 . ?
B5 B2 H2 121.6 2_655 . ?
B1 B2 H2 120.6 . . ?
B3 B2 H2 122.2 . . ?
C1 B3 B4 58.4(5) . . ?
C1 B3 B5 105.1(7) . . ?
B4 B3 B5 60.5(6) . . ?
C1 B3 B5 105.2(7) . 2_655 ?
B4 B3 B5 109.0(7) . 2_655 ?
B5 B3 B5 60.6(7) . 2_655 ?
C1 B3 B2 59.4(5) . . ?
B4 B3 B2 108.5(7) . . ?
B5 B3 B2 108.3(7) . . ?
B5 B3 B2 59.6(6) 2_655 . ?
C1 B3 H3 124.5 . . ?
B4 B3 H3 121.1 . . ?
B5 B3 H3 122.0 . . ?
B5 B3 H3 122.0 2_655 . ?
B2 B3 H3 121.3 . . ?
C1 B4 B2 104.9(7) . 2_655 ?
C1 B4 B3 59.1(5) . . ?
B2 B4 B3 108.5(7) 2_655 . ?
C1 B4 B5 105.4(7) . . ?
B2 B4 B5 60.4(6) 2_655 . ?
B3 B4 B5 60.3(6) . . ?
C1 B4 B1 58.6(5) . 2_655 ?
B2 B4 B1 60.5(5) 2_655 2_655 ?
B3 B4 B1 108.7(7) . 2_655 ?
B5 B4 B1 109.2(7) . 2_655 ?
C1 B4 H4 124(3) . . ?
B2 B4 H4 125(3) 2_655 . ?
B3 B4 H4 117(3) . . ?
B5 B4 H4 120(4) . . ?
B1 B4 H4 124(4) 2_655 . ?
B3 B5 B2 106.6(8) . 2_655 ?
B3 B5 B4 59.2(6) . . ?
B2 B5 B4 59.1(6) 2_655 . ?
B3 B5 B3 106.6(8) . 2_655 ?
B2 B5 B3 60.5(6) 2_655 2_655 ?
B4 B5 B3 106.9(8) . 2_655 ?
B3 B5 B5 59.9(7) . 2_655 ?
B2 B5 B5 108.2(6) 2_655 2_655 ?
B4 B5 B5 107.4(6) . 2_655 ?
B3 B5 B5 59.5(7) 2_655 2_655 ?
B3 B5 H5 122.7 . . ?
B2 B5 H5 121.9 2_655 . ?
B4 B5 H5 122.6 . . ?
B3 B5 H5 122.3 2_655 . ?
B5 B5 H5 121.6 2_655 . ?
C2 C1 B4 121.9(7) . . ?
C2 C1 B3 119.6(7) . . ?
B4 C1 B3 62.4(6) . . ?
C2 C1 B1 117.2(7) . 2_655 ?
B4 C1 B1 64.0(6) . 2_655 ?
B3 C1 B1 116.0(7) . 2_655 ?
C2 C1 B1 112.4(7) . . ?
B4 C1 B1 116.3(6) . . ?
B3 C1 B1 115.7(7) . . ?
B1 C1 B1 63.2(6) 2_655 . ?
C2 C1 B2 114.6(7) . . ?
B4 C1 B2 114.7(7) . . ?
B3 C1 B2 62.9(6) . . ?
B1 C1 B2 115.0(7) 2_655 . ?
B1 C1 B2 62.6(5) . . ?
N1 C2 C1 118.3(8) . . ?
N1 C2 S1 127.4(7) . . ?
C1 C2 S1 114.3(5) . . ?
C4 C3 C8 118.5(8) . . ?
C4 C3 N1 118.9(8) . . ?
C8 C3 N1 122.2(8) . . ?
C3 C4 C5 121.0(9) . . ?
C3 C4 H4A 119.5 . . ?
C5 C4 H4A 119.5 . . ?
C6 C5 C4 119.6(10) . . ?
C6 C5 H5A 120.2 . . ?
C4 C5 H5A 120.2 . . ?
C5 C6 C7 119.1(9) . . ?
C5 C6 H6 120.5 . . ?
C7 C6 H6 120.5 . . ?
C8 C7 C6 119.3(10) . . ?
C8 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
C7 C8 C3 122.4(10) . . ?
C7 C8 H8 118.8 . . ?
C3 C8 H8 118.8 . . ?
N2 C9 C10 122.9(9) . . ?
N2 C9 H9 118.6 . . ?
C10 C9 H9 118.6 . . ?
C11 C10 C9 118.1(9) . . ?
C11 C10 H10 121.0 . . ?
C9 C10 H10 121.0 . . ?
C10 C11 C12 120.2(9) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C11 C12 C13 120.2(9) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
N2 C13 C12 120.8(8) . . ?
N2 C13 C14 117.3(7) . . ?
C12 C13 C14 121.8(8) . . ?
N3 C14 C15 121.0(8) . . ?
N3 C14 C13 114.3(8) . . ?
C15 C14 C13 124.7(8) . . ?
C14 C15 C16 121.0(8) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C15 C16 C17 117.8(10) . . ?
C15 C16 H16 121.1 . . ?
C17 C16 H16 121.1 . . ?
C18 C17 C16 119.1(9) . . ?
C18 C17 H17 120.5 . . ?
C16 C17 H17 120.5 . . ?
N3 C18 C17 122.9(9) . . ?
N3 C18 H18 118.6 . . ?
C17 C18 H18 118.6 . . ?
Cl2 C19 Cl1 111.6(12) . . ?
Cl2 C19 H19A 109.3 . . ?
Cl1 C19 H19A 109.3 . . ?
Cl2 C19 H19B 109.3 . . ?
Cl1 C19 H19B 109.3 . . ?
H19A C19 H19B 108.0 . . ?

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
C1 B1 B2 C1 -93.5(6) 2_655 . . . ?
B1 B1 B2 C1 -32.8(7) 2_655 . . . ?
B4 B1 B2 C1 -132.0(7) 2_655 . . . ?
Pd1 B1 B2 C1 102.1(8) . . . . ?
C1 B1 B2 B4 38.5(6) 2_655 . . 2_655 ?
C1 B1 B2 B4 132.0(7) . . . 2_655 ?
B1 B1 B2 B4 99.2(8) 2_655 . . 2_655 ?
Pd1 B1 B2 B4 -125.9(8) . . . 2_655 ?
C1 B1 B2 B5 1.3(9) 2_655 . . 2_655 ?
C1 B1 B2 B5 94.7(7) . . . 2_655 ?
B1 B1 B2 B5 61.9(9) 2_655 . . 2_655 ?
B4 B1 B2 B5 -37.3(7) 2_655 . . 2_655 ?
Pd1 B1 B2 B5 -163.2(7) . . . 2_655 ?
C1 B1 B2 B3 -62.3(8) 2_655 . . . ?
C1 B1 B2 B3 31.1(6) . . . . ?
B1 B1 B2 B3 -1.7(10) 2_655 . . . ?
B4 B1 B2 B3 -100.9(8) 2_655 . . . ?
Pd1 B1 B2 B3 133.2(7) . . . . ?
B4 B2 B3 C1 -95.8(7) 2_655 . . . ?
B5 B2 B3 C1 -134.6(8) 2_655 . . . ?
B1 B2 B3 C1 -31.3(6) . . . . ?
C1 B2 B3 B4 32.9(6) . . . . ?
B4 B2 B3 B4 -62.9(8) 2_655 . . . ?
B5 B2 B3 B4 -101.6(8) 2_655 . . . ?
B1 B2 B3 B4 1.6(10) . . . . ?
C1 B2 B3 B5 97.1(8) . . . . ?
B4 B2 B3 B5 1.3(10) 2_655 . . . ?
B5 B2 B3 B5 -37.5(7) 2_655 . . . ?
B1 B2 B3 B5 65.7(9) . . . . ?
C1 B2 B3 B5 134.6(8) . . . 2_655 ?
B4 B2 B3 B5 38.8(7) 2_655 . . 2_655 ?
B1 B2 B3 B5 103.2(8) . . . 2_655 ?
B5 B3 B4 C1 -134.3(7) . . . . ?
B5 B3 B4 C1 -96.6(7) 2_655 . . . ?
B2 B3 B4 C1 -33.3(6) . . . . ?
C1 B3 B4 B2 96.6(7) . . . 2_655 ?
B5 B3 B4 B2 -37.7(7) . . . 2_655 ?
B5 B3 B4 B2 0.0(10) 2_655 . . 2_655 ?
B2 B3 B4 B2 63.3(8) . . . 2_655 ?
C1 B3 B4 B5 134.3(7) . . . . ?
B5 B3 B4 B5 37.7(7) 2_655 . . . ?
B2 B3 B4 B5 101.0(8) . . . . ?
C1 B3 B4 B1 32.4(6) . . . 2_655 ?
B5 B3 B4 B1 -101.9(7) . . . 2_655 ?
B5 B3 B4 B1 -64.2(9) 2_655 . . 2_655 ?
B2 B3 B4 B1 -0.9(9) . . . 2_655 ?
C1 B3 B5 B2 -2.5(9) . . . 2_655 ?
B4 B3 B5 B2 36.7(7) . . . 2_655 ?
B5 B3 B5 B2 -101.7(7) 2_655 . . 2_655 ?
B2 B3 B5 B2 -64.7(10) . . . 2_655 ?
C1 B3 B5 B4 -39.1(6) . . . . ?
B5 B3 B5 B4 -138.4(6) 2_655 . . . ?
B2 B3 B5 B4 -101.4(8) . . . . ?
C1 B3 B5 B3 61.0(8) . . . 2_655 ?
B4 B3 B5 B3 100.1(7) . . . 2_655 ?
B5 B3 B5 B3 -38.3(9) 2_655 . . 2_655 ?
B2 B3 B5 B3 -1.2(11) . . . 2_655 ?
C1 B3 B5 B5 99.2(6) . . . 2_655 ?
B4 B3 B5 B5 138.4(6) . . . 2_655 ?
B2 B3 B5 B5 37.0(5) . . . 2_655 ?
C1 B4 B5 B3 39.6(6) . . . . ?
B2 B4 B5 B3 138.1(7) 2_655 . . . ?
B1 B4 B5 B3 101.1(7) 2_655 . . . ?
C1 B4 B5 B2 -98.6(7) . . . 2_655 ?
B3 B4 B5 B2 -138.1(7) . . . 2_655 ?
B1 B4 B5 B2 -37.1(7) 2_655 . . 2_655 ?
C1 B4 B5 B3 -60.0(9) . . . 2_655 ?
B2 B4 B5 B3 38.6(7) 2_655 . . 2_655 ?
B3 B4 B5 B3 -99.6(8) . . . 2_655 ?
B1 B4 B5 B3 1.5(10) 2_655 . . 2_655 ?
C1 B4 B5 B5 2.5(10) . . . 2_655 ?
B2 B4 B5 B5 101.1(8) 2_655 . . 2_655 ?
B3 B4 B5 B5 -37.0(8) . . . 2_655 ?
B1 B4 B5 B5 64.1(10) 2_655 . . 2_655 ?
B2 B4 C1 C2 147.8(7) 2_655 . . . ?
B3 B4 C1 C2 -109.3(8) . . . . ?
B5 B4 C1 C2 -149.5(7) . . . . ?
B1 B4 C1 C2 107.2(8) 2_655 . . . ?
B2 B4 C1 B3 -102.9(7) 2_655 . . . ?
B5 B4 C1 B3 -40.1(7) . . . . ?
B1 B4 C1 B3 -143.5(7) 2_655 . . . ?
B2 B4 C1 B1 40.6(6) 2_655 . . 2_655 ?
B3 B4 C1 B1 143.5(7) . . . 2_655 ?
B5 B4 C1 B1 103.4(7) . . . 2_655 ?
B2 B4 C1 B1 3.8(9) 2_655 . . . ?
B3 B4 C1 B1 106.7(8) . . . . ?
B5 B4 C1 B1 66.6(9) . . . . ?
B1 B4 C1 B1 -36.8(7) 2_655 . . . ?
B2 B4 C1 B2 -66.5(8) 2_655 . . . ?
B3 B4 C1 B2 36.4(7) . . . . ?
B5 B4 C1 B2 -3.7(10) . . . . ?
B1 B4 C1 B2 -107.1(8) 2_655 . . . ?
B4 B3 C1 C2 112.9(8) . . . . ?
B5 B3 C1 C2 153.1(7) . . . . ?
B5 B3 C1 C2 -143.9(8) 2_655 . . . ?
B2 B3 C1 C2 -104.3(8) . . . . ?
B5 B3 C1 B4 40.2(6) . . . . ?
B5 B3 C1 B4 103.2(8) 2_655 . . . ?
B2 B3 C1 B4 142.8(7) . . . . ?
B4 B3 C1 B1 -36.5(7) . . . 2_655 ?
B5 B3 C1 B1 3.6(9) . . . 2_655 ?
B5 B3 C1 B1 66.7(9) 2_655 . . 2_655 ?
B2 B3 C1 B1 106.2(8) . . . 2_655 ?
B4 B3 C1 B1 -107.7(7) . . . . ?
B5 B3 C1 B1 -67.5(9) . . . . ?
B5 B3 C1 B1 -4.5(10) 2_655 . . . ?
B2 B3 C1 B1 35.1(7) . . . . ?
B4 B3 C1 B2 -142.8(7) . . . . ?
B5 B3 C1 B2 -102.6(8) . . . . ?
B5 B3 C1 B2 -39.6(7) 2_655 . . . ?
C1 B1 C1 C2 -154.0(7) 2_655 . . . ?
B2 B1 C1 C2 107.1(7) . . . . ?
B1 B1 C1 C2 -110.2(7) 2_655 . . . ?
B4 B1 C1 C2 147.5(7) 2_655 . . . ?
Pd1 B1 C1 C2 -14.4(9) . . . . ?
C1 B1 C1 B4 -6.7(10) 2_655 . . . ?
B2 B1 C1 B4 -105.6(8) . . . . ?
B1 B1 C1 B4 37.1(6) 2_655 . . . ?
B4 B1 C1 B4 -65.2(9) 2_655 . . . ?
Pd1 B1 C1 B4 132.9(7) . . . . ?
C1 B1 C1 B3 63.7(8) 2_655 . . . ?
B2 B1 C1 B3 -35.2(7) . . . . ?
B1 B1 C1 B3 107.6(7) 2_655 . . . ?
B4 B1 C1 B3 5.2(9) 2_655 . . . ?
Pd1 B1 C1 B3 -156.6(6) . . . . ?
C1 B1 C1 B1 -43.8(7) 2_655 . . 2_655 ?
B2 B1 C1 B1 -142.8(6) . . . 2_655 ?
B4 B1 C1 B1 -102.3(7) 2_655 . . 2_655 ?
Pd1 B1 C1 B1 95.8(5) . . . 2_655 ?
C1 B1 C1 B2 98.9(6) 2_655 . . . ?
B1 B1 C1 B2 142.8(6) 2_655 . . . ?
B4 B1 C1 B2 40.4(6) 2_655 . . . ?
Pd1 B1 C1 B2 -121.4(7) . . . . ?
B4 B2 C1 C2 -145.7(7) 2_655 . . . ?
B5 B2 C1 C2 151.6(7) 2_655 . . . ?
B1 B2 C1 C2 -103.6(8) . . . . ?
B3 B2 C1 C2 112.1(8) . . . . ?
B4 B2 C1 B4 66.0(8) 2_655 . . . ?
B5 B2 C1 B4 3.3(10) 2_655 . . . ?
B1 B2 C1 B4 108.1(7) . . . . ?
B3 B2 C1 B4 -36.2(7) . . . . ?
B4 B2 C1 B3 102.2(7) 2_655 . . . ?
B5 B2 C1 B3 39.5(7) 2_655 . . . ?
B1 B2 C1 B3 144.3(7) . . . . ?
B4 B2 C1 B1 -5.6(9) 2_655 . . 2_655 ?
B5 B2 C1 B1 -68.2(9) 2_655 . . 2_655 ?
B1 B2 C1 B1 36.6(6) . . . 2_655 ?
B3 B2 C1 B1 -107.7(8) . . . 2_655 ?
B4 B2 C1 B1 -42.1(6) 2_655 . . . ?
B5 B2 C1 B1 -104.8(8) 2_655 . . . ?
B3 B2 C1 B1 -144.3(7) . . . . ?
C3 N1 C2 C1 174.4(7) . . . . ?
C3 N1 C2 S1 -4.3(12) . . . . ?
B4 C1 C2 N1 48.0(11) . . . . ?
B3 C1 C2 N1 -26.1(11) . . . . ?
B1 C1 C2 N1 123.0(9) 2_655 . . . ?
B1 C1 C2 N1 -166.7(7) . . . . ?
B2 C1 C2 N1 -97.7(9) . . . . ?
B4 C1 C2 S1 -133.1(7) . . . . ?
B3 C1 C2 S1 152.7(6) . . . . ?
B1 C1 C2 S1 -58.2(8) 2_655 . . . ?
B1 C1 C2 S1 12.1(9) . . . . ?
B2 C1 C2 S1 81.1(8) . . . . ?
Pd1 S1 C2 N1 172.9(7) . . . . ?
Pd1 S1 C2 C1 -5.8(6) . . . . ?
C2 N1 C3 C4 120.3(10) . . . . ?
C2 N1 C3 C8 -67.1(12) . . . . ?
C8 C3 C4 C5 2.0(14) . . . . ?
N1 C3 C4 C5 174.9(9) . . . . ?
C3 C4 C5 C6 -1.4(15) . . . . ?
C4 C5 C6 C7 0.7(16) . . . . ?
C5 C6 C7 C8 -0.5(16) . . . . ?
C6 C7 C8 C3 1.2(16) . . . . ?
C4 C3 C8 C7 -1.9(15) . . . . ?
N1 C3 C8 C7 -174.5(9) . . . . ?
C13 N2 C9 C10 1.6(12) . . . . ?
Pd1 N2 C9 C10 -172.0(6) . . . . ?
N2 C9 C10 C11 -4.1(13) . . . . ?
C9 C10 C11 C12 4.0(13) . . . . ?
C10 C11 C12 C13 -1.7(14) . . . . ?
C9 N2 C13 C12 0.9(12) . . . . ?
Pd1 N2 C13 C12 175.1(6) . . . . ?
C9 N2 C13 C14 -176.9(7) . . . . ?
Pd1 N2 C13 C14 -2.7(9) . . . . ?
C11 C12 C13 N2 -0.9(13) . . . . ?
C11 C12 C13 C14 176.8(8) . . . . ?
C18 N3 C14 C15 0.6(12) . . . . ?
Pd1 N3 C14 C15 173.3(7) . . . . ?
C18 N3 C14 C13 -179.3(7) . . . . ?
Pd1 N3 C14 C13 -6.5(8) . . . . ?
N2 C13 C14 N3 6.2(10) . . . . ?
C12 C13 C14 N3 -171.6(8) . . . . ?
N2 C13 C14 C15 -173.7(8) . . . . ?
C12 C13 C14 C15 8.6(13) . . . . ?
N3 C14 C15 C16 0.1(14) . . . . ?
C13 C14 C15 C16 180.0(9) . . . . ?
C14 C15 C16 C17 -1.3(15) . . . . ?
C15 C16 C17 C18 1.7(15) . . . . ?
C14 N3 C18 C17 -0.2(13) . . . . ?
Pd1 N3 C18 C17 -172.0(7) . . . . ?
C16 C17 C18 N3 -1.0(14) . . . . ?

_refine_diff_density_max         2.386
_refine_diff_density_min         -1.466
_refine_diff_density_rms         0.171

####################################################################### 
# 
# 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_platon_sq
_database_code_depnum_ccdc_archive 'CCDC 2080793'
loop_
_audit_author_name
_audit_author_address
Lin
;Fudan University
China
;
_audit_update_record             
;
2021-04-28 deposited with the CCDC.	2021-08-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C64 H104 B30 N6 O6 Pd3 S6'
_chemical_formula_weight         1889.39

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.0375 3.1039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0070 0.0029 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   12.2041(10)
_cell_length_b                   18.8426(15)
_cell_length_c                   21.936(2)
_cell_angle_alpha                67.421(7)
_cell_angle_beta                 78.754(6)
_cell_angle_gamma                82.420(6)
_cell_volume                     4559.2(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9938
_cell_measurement_theta_min      3.22
_cell_measurement_theta_max      54.87

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_F_000             1924
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.048
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    4.298
_shelx_estimated_absorpt_T_min   0.820
_shelx_estimated_absorpt_T_max   0.958
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5635
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_process_details   
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.34138
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            63300
_diffrn_reflns_av_unetI/netI     0.0705
_diffrn_reflns_av_R_equivalents  0.0751
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.426
_diffrn_reflns_theta_max         54.972
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             17256
_reflns_number_gt                13344
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 One phenyl group in ligand was disordered and it was 
 divided into two parts (62:38). 14 ISOR, 2 SIMU and 13 DFIX 
 instructions were used to restrain anions and Cp* fragments 
 so that there were 109 restraints in the data. Hydrogen of 
 water molecule could not be found and others were put in 
 calculated positions. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0727P)²+10.3635P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17256
_refine_ls_number_parameters     1008
_refine_ls_number_restraints     109
_refine_ls_R_factor_all          0.0699
_refine_ls_R_factor_gt           0.0542
_refine_ls_wR_factor_ref         0.1587
_refine_ls_wR_factor_gt          0.1500
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.36310(3) 0.18714(2) 0.28031(2) 0.03395(11) Uani 1 1 d . . . . .
Pd2 Pd 0.54096(3) 0.35040(2) 0.22475(2) 0.03697(11) Uani 1 1 d . . . . .
Pd3 Pd 0.32089(3) 0.31535(2) 0.37329(2) 0.03558(11) Uani 1 1 d . . . . .
S1 S 0.22973(10) 0.13487(8) 0.25048(7) 0.0411(3) Uani 1 1 d . . . . .
S2 S 0.53125(10) 0.21230(7) 0.30105(6) 0.0359(3) Uani 1 1 d . . . . .
S3 S 0.73398(11) 0.35980(8) 0.19837(8) 0.0486(4) Uani 1 1 d . . . . .
S4 S 0.35195(10) 0.38303(7) 0.25071(7) 0.0387(3) Uani 1 1 d . . . . .
S5 S 0.43498(13) 0.38957(8) 0.39385(8) 0.0505(4) Uani 1 1 d . . . . .
S6 S 0.23793(10) 0.20887(7) 0.37720(6) 0.0351(3) Uani 1 1 d . . . . .
N1 N 0.2638(4) 0.0350(3) 0.1873(3) 0.0451(11) Uani 1 1 d D . . . .
H1 H 0.317(6) 0.009(4) 0.168(4) 0.09(3) Uiso 1 1 d D . . . .
N2 N 0.7390(3) 0.1445(3) 0.2699(2) 0.0410(10) Uani 1 1 d . . . . .
N3 N 0.8541(4) 0.4846(3) 0.1412(3) 0.0517(12) Uani 1 1 d D . . . .
H3 H 0.860(6) 0.534(3) 0.114(3) 0.08(2) Uiso 1 1 d D . . . .
N4 N 0.2782(4) 0.5230(3) 0.2634(3) 0.0507(12) Uani 1 1 d . . . . .
N5 N 0.5581(5) 0.3505(3) 0.4897(3) 0.0614(14) Uani 1 1 d D . . . .
H5 H 0.561(6) 0.326(4) 0.532(2) 0.06(2) Uiso 1 1 d D . . . .
N6 N 0.2667(4) 0.0604(3) 0.4685(2) 0.0451(11) Uani 1 1 d . . . . .
C36 C 0.6381(13) 0.4082(8) 0.4412(8) 0.051(3) Uani 0.619(16) 1 d D U P A 1
C37 C 0.6990(13) 0.4032(9) 0.3818(8) 0.066(4) Uani 0.619(16) 1 d . U P A 1
H37 H 0.689543 0.361008 0.370103 0.079 Uiso 0.619(16) 1 calc R U P A 1
C38 C 0.7709(13) 0.4566(10) 0.3406(9) 0.093(5) Uani 0.619(16) 1 d . U P A 1
H38 H 0.811651 0.450879 0.300982 0.111 Uiso 0.619(16) 1 calc R U P A 1
C39 C 0.7854(14) 0.5170(10) 0.3544(10) 0.093(5) Uani 0.619(16) 1 d . U P A 1
H39 H 0.832058 0.555576 0.322747 0.112 Uiso 0.619(16) 1 calc R U P A 1
C40 C 0.734(2) 0.5260(19) 0.4149(13) 0.088(7) Uani 0.619(16) 1 d D U P A 1
H40 H 0.747782 0.568235 0.425156 0.105 Uiso 0.619(16) 1 calc R U P A 1
C41 C 0.6606(13) 0.4701(8) 0.4592(10) 0.081(5) Uani 0.619(16) 1 d D U P A 1
H41 H 0.626127 0.473156 0.500982 0.097 Uiso 0.619(16) 1 calc R U P A 1
C36' C 0.6216(19) 0.4121(11) 0.4678(11) 0.047(5) Uani 0.381(16) 1 d D U P A 2
C37' C 0.6769(17) 0.4212(13) 0.4049(13) 0.051(6) Uani 0.381(16) 1 d D U P A 2
H37' H 0.666049 0.390095 0.381565 0.061 Uiso 0.381(16) 1 calc R U P A 2
C38' C 0.7503(17) 0.4798(12) 0.3782(13) 0.069(6) Uani 0.381(16) 1 d D U P A 2
H38' H 0.791332 0.489271 0.334656 0.083 Uiso 0.381(16) 1 calc R U P A 2
C39' C 0.765(3) 0.523(3) 0.4107(16) 0.069(7) Uani 0.381(16) 1 d D U P A 2
H39' H 0.819179 0.560829 0.391562 0.083 Uiso 0.381(16) 1 calc R U P A 2
C40' C 0.7017(14) 0.5125(11) 0.4739(11) 0.061(6) Uani 0.381(16) 1 d D U P A 2
H40' H 0.707844 0.546532 0.495542 0.074 Uiso 0.381(16) 1 calc R U P A 2
C41' C 0.6295(15) 0.4529(10) 0.5052(11) 0.050(5) Uani 0.381(16) 1 d . U P A 2
H41' H 0.589338 0.442072 0.549112 0.060 Uiso 0.381(16) 1 calc R U P A 2
C1 C 0.4252(4) 0.1004(3) 0.1789(3) 0.0403(12) Uani 1 1 d . . . . .
B2 B 0.5108(5) 0.0699(3) 0.2372(3) 0.0368(13) Uani 1 1 d . . . . .
H2A H 0.485478 0.034134 0.291286 0.044 Uiso 1 1 calc R U . . .
B3 B 0.5286(5) 0.0298(4) 0.1742(4) 0.0471(16) Uani 1 1 d . . . . .
H3A H 0.514207 -0.031824 0.185679 0.057 Uiso 1 1 calc R U . . .
B4 B 0.4905(5) 0.1054(4) 0.1012(4) 0.0493(16) Uani 1 1 d . . . . .
H4B H 0.450585 0.092924 0.064806 0.059 Uiso 1 1 calc R U . . .
B5 B 0.4508(5) 0.1909(4) 0.1192(3) 0.0437(14) Uani 1 1 d . . . . .
H5A H 0.385168 0.234495 0.094965 0.052 Uiso 1 1 calc R U . . .
B6 B 0.4620(5) 0.1688(3) 0.2036(3) 0.0364(13) Uani 1 1 d . . . . .
C7 C 0.6005(4) 0.1421(3) 0.2078(3) 0.0363(11) Uani 1 1 d . . . . .
B8 B 0.6460(5) 0.0580(4) 0.1940(4) 0.0440(15) Uani 1 1 d . . . . .
H8 H 0.710801 0.014702 0.219410 0.053 Uiso 1 1 calc R U . . .
B9 B 0.6350(6) 0.0798(4) 0.1103(4) 0.0531(17) Uani 1 1 d . . . . .
H9 H 0.692956 0.050560 0.079607 0.064 Uiso 1 1 calc R U . . .
B10 B 0.5854(6) 0.1788(4) 0.0746(4) 0.0522(17) Uani 1 1 d . . . . .
H10 H 0.609597 0.214282 0.020381 0.063 Uiso 1 1 calc R U . . .
B11 B 0.5682(5) 0.2183(4) 0.1377(3) 0.0371(13) Uani 1 1 d . . . . .
H11 H 0.582541 0.280041 0.125866 0.045 Uiso 1 1 calc R U . . .
B12 B 0.6823(5) 0.1499(4) 0.1326(3) 0.0454(15) Uani 1 1 d . . . . .
H12 H 0.770893 0.166983 0.117520 0.054 Uiso 1 1 calc R U . . .
B13 B 0.5608(6) 0.5190(4) 0.2086(4) 0.0457(15) Uani 1 1 d . . . . .
H13 H 0.572970 0.493473 0.262260 0.055 Uiso 1 1 calc R U . . .
B14 B 0.6337(7) 0.5993(4) 0.1521(4) 0.0572(18) Uani 1 1 d . . . . .
H14 H 0.694473 0.625963 0.167906 0.069 Uiso 1 1 calc R U . . .
B15 B 0.6563(6) 0.5917(4) 0.0711(4) 0.0514(17) Uani 1 1 d . . . . .
H15 H 0.732631 0.614040 0.033905 0.062 Uiso 1 1 calc R U . . .
B16 B 0.5979(6) 0.5054(4) 0.0796(3) 0.0479(16) Uani 1 1 d . . . . .
H16 H 0.636064 0.471281 0.047807 0.058 Uiso 1 1 calc R U . . .
B17 B 0.5383(5) 0.4598(3) 0.1655(3) 0.0401(14) Uani 1 1 d . . . . .
B18 B 0.4876(7) 0.6087(4) 0.1754(4) 0.0551(18) Uani 1 1 d . . . . .
H18 H 0.449278 0.642816 0.207169 0.066 Uiso 1 1 calc R U . . .
B19 B 0.5463(7) 0.6530(4) 0.0912(4) 0.064(2) Uani 1 1 d . . . . .
H19 H 0.548800 0.717141 0.066400 0.077 Uiso 1 1 calc R U . . .
B20 B 0.5246(6) 0.5964(4) 0.0470(4) 0.0545(18) Uani 1 1 d . . . . .
H20 H 0.512762 0.622605 -0.006705 0.065 Uiso 1 1 calc R U . . .
B21 B 0.4513(6) 0.5152(4) 0.1044(3) 0.0489(16) Uani 1 1 d . . . . .
H21 H 0.390391 0.487807 0.089341 0.059 Uiso 1 1 calc R U . . .
B22 B 0.4198(7) 0.6073(4) 0.1121(4) 0.0573(19) Uani 1 1 d . . . . .
H22 H 0.337406 0.640067 0.102495 0.069 Uiso 1 1 calc R U . . .
B23 B 0.4352(6) 0.1911(4) 0.4844(4) 0.0460(15) Uani 1 1 d . . . . .
H23 H 0.501386 0.188001 0.442063 0.055 Uiso 1 1 calc R U . . .
B24 B 0.4701(7) 0.1809(4) 0.5620(4) 0.0574(18) Uani 1 1 d . . . . .
H24 H 0.559255 0.172271 0.570606 0.069 Uiso 1 1 calc R U . . .
B25 B 0.3688(8) 0.2377(5) 0.5968(4) 0.064(2) Uani 1 1 d . . . . .
H25 H 0.392316 0.265754 0.628754 0.077 Uiso 1 1 calc R U . . .
B26 B 0.2699(7) 0.2833(4) 0.5401(4) 0.0557(18) Uani 1 1 d . . . . .
H26 H 0.227560 0.341419 0.534514 0.067 Uiso 1 1 calc R U . . .
B27 B 0.3119(5) 0.2550(3) 0.4712(3) 0.0411(14) Uani 1 1 d . . . . .
B28 B 0.3991(7) 0.1083(4) 0.5559(4) 0.0556(18) Uani 1 1 d . . . . .
H28 H 0.440094 0.050044 0.560716 0.067 Uiso 1 1 calc R U . . .
B29 B 0.3587(9) 0.1365(5) 0.6250(4) 0.069(2) Uani 1 1 d . . . . .
H29 H 0.373527 0.096893 0.676268 0.083 Uiso 1 1 calc R U . . .
B30 B 0.2374(8) 0.2012(5) 0.6113(4) 0.065(2) Uani 1 1 d . . . . .
H30 H 0.172360 0.204676 0.654014 0.078 Uiso 1 1 calc R U . . .
B31 B 0.2017(6) 0.2110(4) 0.5343(4) 0.0504(16) Uani 1 1 d . . . . .
H31 H 0.112789 0.219710 0.525250 0.060 Uiso 1 1 calc R U . . .
B32 B 0.2546(7) 0.1201(4) 0.5860(4) 0.0588(19) Uani 1 1 d . . . . .
H32 H 0.200909 0.069787 0.610490 0.071 Uiso 1 1 calc R U . . .
C2 C 0.3042(4) 0.0864(3) 0.2039(3) 0.0399(12) Uani 1 1 d . . . . .
C3 C 0.1539(5) 0.0078(3) 0.2056(3) 0.0460(13) Uani 1 1 d . . . . .
C4 C 0.0591(5) 0.0543(3) 0.2117(3) 0.0463(13) Uani 1 1 d . . . . .
H4A H 0.064562 0.106941 0.204054 0.056 Uiso 1 1 calc R U . . .
C5 C -0.0445(5) 0.0234(4) 0.2292(3) 0.0529(15) Uani 1 1 d . . . . .
H5B H -0.110537 0.055413 0.232831 0.063 Uiso 1 1 calc R U . . .
C6 C -0.0529(5) -0.0527(4) 0.2412(4) 0.0636(18) Uani 1 1 d . . . . .
H6A H -0.124349 -0.073461 0.253644 0.076 Uiso 1 1 calc R U . . .
C8 C 0.0422(6) -0.0991(4) 0.2353(4) 0.070(2) Uani 1 1 d . . . . .
H8A H 0.036396 -0.151914 0.243492 0.084 Uiso 1 1 calc R U . . .
C9 C 0.1454(6) -0.0695(4) 0.2176(4) 0.0614(18) Uani 1 1 d . . . . .
H9A H 0.211012 -0.101717 0.213570 0.074 Uiso 1 1 calc R U . . .
C10 C 0.6384(4) 0.1624(3) 0.2597(3) 0.0363(11) Uani 1 1 d . . . . .
C11 C 0.7834(5) 0.1590(3) 0.3185(3) 0.0440(13) Uani 1 1 d . . . . .
C12 C 0.7335(5) 0.1355(4) 0.3856(3) 0.0566(16) Uani 1 1 d . . . . .
H12A H 0.665779 0.109947 0.399792 0.068 Uiso 1 1 calc R U . . .
C13 C 0.7822(6) 0.1493(4) 0.4308(4) 0.0656(18) Uani 1 1 d . . . . .
H13A H 0.747644 0.133343 0.476288 0.079 Uiso 1 1 calc R U . . .
C14 C 0.8815(6) 0.1864(4) 0.4110(4) 0.0664(19) Uani 1 1 d . . . . .
H14A H 0.914202 0.196709 0.442364 0.080 Uiso 1 1 calc R U . . .
C15 C 0.9316(5) 0.2078(4) 0.3457(3) 0.0594(17) Uani 1 1 d . . . . .
H15A H 0.999629 0.232965 0.331621 0.071 Uiso 1 1 calc R U . . .
C16 C 0.8839(5) 0.1930(4) 0.3001(3) 0.0507(14) Uani 1 1 d . . . . .
H16A H 0.921040 0.206485 0.255240 0.061 Uiso 1 1 calc R U . . .
C17 C 0.6546(5) 0.5099(3) 0.1438(3) 0.0443(13) Uani 1 1 d . . . . .
C18 C 0.4382(5) 0.5253(3) 0.1805(3) 0.0433(13) Uani 1 1 d . . . . .
C19 C 0.7556(5) 0.4547(3) 0.1604(3) 0.0444(13) Uani 1 1 d . . . . .
C20 C 0.9619(5) 0.4450(4) 0.1432(3) 0.0543(15) Uani 1 1 d . . . . .
C21 C 1.0432(5) 0.4762(4) 0.0876(3) 0.0619(18) Uani 1 1 d . . . . .
H21A H 1.024798 0.520276 0.050601 0.074 Uiso 1 1 calc R U . . .
C22 C 1.1511(6) 0.4420(5) 0.0869(4) 0.075(2) Uani 1 1 d . . . . .
H22A H 1.207572 0.464320 0.050116 0.090 Uiso 1 1 calc R U . . .
C23 C 1.1769(6) 0.3769(5) 0.1383(4) 0.070(2) Uani 1 1 d . . . . .
H23A H 1.250031 0.352472 0.136236 0.084 Uiso 1 1 calc R U . . .
C24 C 1.0970(5) 0.3463(4) 0.1934(4) 0.0605(17) Uani 1 1 d . . . . .
H24A H 1.115834 0.301352 0.229581 0.073 Uiso 1 1 calc R U . . .
C25 C 0.9899(5) 0.3803(4) 0.1966(3) 0.0563(16) Uani 1 1 d . . . . .
H25A H 0.935569 0.359457 0.235064 0.068 Uiso 1 1 calc R U . . .
C26 C 0.3454(5) 0.4841(3) 0.2346(3) 0.0430(13) Uani 1 1 d . . . . .
C27 C 0.1928(5) 0.4904(3) 0.3172(3) 0.0537(15) Uani 1 1 d . . . . .
C28 C 0.1827(6) 0.5112(5) 0.3722(4) 0.073(2) Uani 1 1 d . . . . .
H28A H 0.230405 0.547595 0.371489 0.087 Uiso 1 1 calc R U . . .
C29 C 0.1046(7) 0.4800(6) 0.4277(4) 0.085(2) Uani 1 1 d . . . . .
H29A H 0.099302 0.494003 0.465448 0.102 Uiso 1 1 calc R U . . .
C30 C 0.0347(8) 0.4289(5) 0.4284(6) 0.099(3) Uani 1 1 d . . . . .
H30A H -0.018714 0.406988 0.467097 0.119 Uiso 1 1 calc R U . . .
C31 C 0.0401(7) 0.4087(5) 0.3744(5) 0.092(3) Uani 1 1 d . . . . .
H31A H -0.009943 0.373741 0.375234 0.110 Uiso 1 1 calc R U . . .
C32 C 0.1212(6) 0.4405(4) 0.3171(4) 0.071(2) Uani 1 1 d . . . . .
H32A H 0.125661 0.427133 0.279075 0.085 Uiso 1 1 calc R U . . .
C33 C 0.4071(5) 0.2665(3) 0.5122(3) 0.0460(13) Uani 1 1 d . . . . .
C34 C 0.3052(5) 0.1587(3) 0.5023(3) 0.0431(12) Uani 1 1 d . . . . .
C35 C 0.4745(5) 0.3352(3) 0.4684(3) 0.0497(14) Uani 1 1 d . . . . .
C42 C 0.2727(4) 0.1317(3) 0.4520(3) 0.0405(12) Uani 1 1 d . . . . .
C43 C 0.2215(5) 0.0289(3) 0.4298(3) 0.0440(13) Uani 1 1 d . . . . .
C44 C 0.2887(6) -0.0192(3) 0.4007(3) 0.0534(15) Uani 1 1 d . . . . .
H44 H 0.367267 -0.025228 0.400619 0.064 Uiso 1 1 calc R U . . .
C45 C 0.2399(7) -0.0574(4) 0.3722(3) 0.0610(17) Uani 1 1 d . . . . .
H45 H 0.285312 -0.089491 0.351511 0.073 Uiso 1 1 calc R U . . .
C46 C 0.1257(7) -0.0502(4) 0.3730(3) 0.0635(19) Uani 1 1 d . . . . .
H46 H 0.092661 -0.078456 0.354339 0.076 Uiso 1 1 calc R U . . .
C47 C 0.0605(6) -0.0025(4) 0.4008(3) 0.0599(17) Uani 1 1 d . . . . .
H47 H -0.017791 0.003559 0.400107 0.072 Uiso 1 1 calc R U . . .
C48 C 0.1067(5) 0.0368(4) 0.4295(3) 0.0513(14) Uani 1 1 d . . . . .
H48 H 0.060381 0.069313 0.449361 0.062 Uiso 1 1 calc R U . . .
C49 C 0.2018(10) 0.6582(6) 1.0036(7) 0.118(4) Uani 1 1 d D . . . .
H49A H 0.212531 0.705103 1.010412 0.177 Uiso 1 1 calc R U . . .
H49B H 0.274411 0.636799 0.987784 0.177 Uiso 1 1 calc R U . . .
H49C H 0.168123 0.620313 1.045889 0.177 Uiso 1 1 calc R U . . .
C50 C 0.1282(12) 0.6766(6) 0.9540(5) 0.113(4) Uani 1 1 d D . . . .
H50A H 0.111686 0.628775 0.949811 0.136 Uiso 1 1 calc R U . . .
H50B H 0.165469 0.710449 0.909867 0.136 Uiso 1 1 calc R U . . .
C51 C -0.0494(16) 0.7445(10) 0.9288(8) 0.178(7) Uani 1 1 d D U . . .
H51A H -0.071886 0.701822 0.919089 0.213 Uiso 1 1 calc R U . . .
H51B H -0.011221 0.781323 0.886542 0.213 Uiso 1 1 calc R U . . .
C52 C -0.1496(12) 0.7836(9) 0.9542(8) 0.187(8) Uani 1 1 d D U . . .
H52A H -0.180097 0.750268 0.999537 0.281 Uiso 1 1 calc R U . . .
H52B H -0.206043 0.794803 0.924917 0.281 Uiso 1 1 calc R U . . .
H52C H -0.129610 0.831898 0.955013 0.281 Uiso 1 1 calc R U . . .
O1 O 0.0232(7) 0.7159(4) 0.9745(3) 0.105(2) Uani 1 1 d . . . . .
C53 C 0.8157(8) 0.2642(6) 0.5542(5) 0.104(3) Uani 1 1 d D . . . .
H53A H 0.772644 0.237011 0.537553 0.156 Uiso 1 1 calc R U . . .
H53B H 0.889294 0.237005 0.560548 0.156 Uiso 1 1 calc R U . . .
H53C H 0.825335 0.316791 0.521731 0.156 Uiso 1 1 calc R U . . .
C54 C 0.7541(8) 0.2667(5) 0.6199(5) 0.094(3) Uani 1 1 d D . . . .
H54A H 0.744669 0.213531 0.652740 0.112 Uiso 1 1 calc R U . . .
H54B H 0.798499 0.292937 0.637265 0.112 Uiso 1 1 calc R U . . .
C55 C 0.5847(9) 0.3096(7) 0.6723(6) 0.110(4) Uani 1 1 d D . . . .
H55A H 0.634305 0.312440 0.701902 0.132 Uiso 1 1 calc R U . . .
H55B H 0.541686 0.263087 0.696195 0.132 Uiso 1 1 calc R U . . .
C56 C 0.5027(12) 0.3836(9) 0.6533(9) 0.168(6) Uani 1 1 d D . . . .
H56A H 0.546072 0.429447 0.631189 0.252 Uiso 1 1 calc R U . . .
H56B H 0.455272 0.386583 0.693902 0.252 Uiso 1 1 calc R U . . .
H56C H 0.455505 0.380970 0.622908 0.252 Uiso 1 1 calc R U . . .
O2 O 0.6493(5) 0.3057(5) 0.6123(3) 0.110(2) Uani 1 1 d . . . . .
O3 O 0.9138(4) 0.6353(3) 0.1021(3) 0.0802(15) Uani 1 1 d . . . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 B6 1.987(6) . ?
Pd1 S1 2.3197(14) . ?
Pd1 S2 2.3301(13) . ?
Pd1 S6 2.5012(13) . ?
Pd2 B17 1.970(6) . ?
Pd2 S4 2.3249(13) . ?
Pd2 S3 2.3270(14) . ?
Pd2 S2 2.4993(13) . ?
Pd3 B27 1.997(7) . ?
Pd3 S5 2.3110(15) . ?
Pd3 S6 2.3297(13) . ?
Pd3 S4 2.4694(14) . ?
S1 C2 1.684(6) . ?
S2 C10 1.811(5) . ?
S3 C19 1.691(6) . ?
S4 C26 1.793(6) . ?
S5 C35 1.688(6) . ?
S6 C42 1.807(6) . ?
N1 C2 1.336(7) . ?
N1 C3 1.426(7) . ?
N1 H1 0.90(4) . ?
N2 C10 1.269(7) . ?
N2 C11 1.413(7) . ?
N3 C19 1.318(7) . ?
N3 C20 1.423(8) . ?
N3 H3 0.90(4) . ?
N4 C26 1.266(7) . ?
N4 C27 1.411(8) . ?
N5 C35 1.307(8) . ?
N5 C36' 1.357(16) . ?
N5 C36 1.502(14) . ?
N5 H5 0.88(4) . ?
N6 C42 1.258(7) . ?
N6 C43 1.425(7) . ?
C36 C37 1.40(2) . ?
C36 C41 1.441(18) . ?
C37 C38 1.35(2) . ?
C37 H37 0.9500 . ?
C38 C39 1.33(2) . ?
C38 H38 0.9500 . ?
C39 C40 1.42(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.404(18) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C36' C41' 1.35(3) . ?
C36' C37' 1.368(17) . ?
C37' C38' 1.386(17) . ?
C37' H37' 0.9500 . ?
C38' C39' 1.32(6) . ?
C38' H38' 0.9500 . ?
C39' C40' 1.41(2) . ?
C39' H39' 0.9500 . ?
C40' C41' 1.39(2) . ?
C40' H40' 0.9500 . ?
C41' H41' 0.9500 . ?
C1 C2 1.493(7) . ?
C1 B2 1.690(8) . ?
C1 B4 1.708(8) . ?
C1 B6 1.715(8) . ?
C1 B3 1.727(8) . ?
C1 B5 1.729(9) . ?
B2 C7 1.706(7) . ?
B2 B8 1.769(8) . ?
B2 B3 1.781(9) . ?
B2 B6 1.787(8) . ?
B2 H2A 1.1200 . ?
B3 B9 1.772(9) . ?
B3 B8 1.772(9) . ?
B3 B4 1.783(11) . ?
B3 H3A 1.1200 . ?
B4 B10 1.770(10) . ?
B4 B5 1.788(10) . ?
B4 B9 1.795(10) . ?
B4 H4B 1.1200 . ?
B5 B11 1.752(9) . ?
B5 B6 1.765(9) . ?
B5 B10 1.775(9) . ?
B5 H5A 1.1200 . ?
B6 C7 1.709(7) . ?
B6 B11 1.787(8) . ?
C7 C10 1.498(8) . ?
C7 B12 1.718(8) . ?
C7 B11 1.724(8) . ?
C7 B8 1.728(8) . ?
B8 B9 1.748(11) . ?
B8 B12 1.785(9) . ?
B8 H8 1.1200 . ?
B9 B12 1.765(10) . ?
B9 B10 1.795(11) . ?
B9 H9 1.1200 . ?
B10 B11 1.776(9) . ?
B10 B12 1.787(11) . ?
B10 H10 1.1200 . ?
B11 B12 1.786(9) . ?
B11 H11 1.1200 . ?
B12 H12 1.1200 . ?
B13 C17 1.691(9) . ?
B13 C18 1.699(9) . ?
B13 B18 1.760(10) . ?
B13 B14 1.760(10) . ?
B13 B17 1.791(9) . ?
B13 H13 1.1200 . ?
B14 C17 1.743(9) . ?
B14 B18 1.762(11) . ?
B14 B19 1.784(12) . ?
B14 B15 1.802(11) . ?
B14 H14 1.1200 . ?
B15 C17 1.741(8) . ?
B15 B19 1.756(11) . ?
B15 B20 1.768(11) . ?
B15 B16 1.792(10) . ?
B15 H15 1.1200 . ?
B16 C17 1.721(10) . ?
B16 B21 1.773(10) . ?
B16 B20 1.776(10) . ?
B16 B17 1.791(9) . ?
B16 H16 1.1200 . ?
B17 C17 1.697(8) . ?
B17 C18 1.699(8) . ?
B17 B21 1.790(10) . ?
B18 C18 1.713(9) . ?
B18 B19 1.754(11) . ?
B18 B22 1.759(12) . ?
B18 H18 1.1200 . ?
B19 B22 1.763(12) . ?
B19 B20 1.766(12) . ?
B19 H19 1.1200 . ?
B20 B22 1.778(11) . ?
B20 B21 1.780(10) . ?
B20 H20 1.1200 . ?
B21 C18 1.728(9) . ?
B21 B22 1.793(10) . ?
B21 H21 1.1200 . ?
B22 C18 1.718(9) . ?
B22 H22 1.1200 . ?
B23 C34 1.694(9) . ?
B23 C33 1.722(8) . ?
B23 B28 1.766(10) . ?
B23 B24 1.769(10) . ?
B23 B27 1.794(9) . ?
B23 H23 1.1200 . ?
B24 C33 1.742(9) . ?
B24 B29 1.771(13) . ?
B24 B28 1.772(11) . ?
B24 B25 1.780(12) . ?
B24 H24 1.1200 . ?
B25 C33 1.707(10) . ?
B25 B30 1.753(13) . ?
B25 B29 1.777(12) . ?
B25 B26 1.800(12) . ?
B25 H25 1.1200 . ?
B26 C33 1.699(10) . ?
B26 B31 1.744(10) . ?
B26 B30 1.749(11) . ?
B26 B27 1.753(10) . ?
B26 H26 1.1200 . ?
B27 C34 1.681(8) . ?
B27 C33 1.682(9) . ?
B27 B31 1.761(9) . ?
B28 C34 1.725(9) . ?
B28 B29 1.756(12) . ?
B28 B32 1.775(12) . ?
B28 H28 1.1200 . ?
B29 B32 1.779(12) . ?
B29 B30 1.784(13) . ?
B29 H29 1.1200 . ?
B30 B31 1.762(11) . ?
B30 B32 1.790(11) . ?
B30 H30 1.1200 . ?
B31 C34 1.707(9) . ?
B31 B32 1.771(11) . ?
B31 H31 1.1200 . ?
B32 C34 1.713(9) . ?
B32 H32 1.1200 . ?
C3 C4 1.373(8) . ?
C3 C9 1.392(9) . ?
C4 C5 1.385(8) . ?
C4 H4A 0.9500 . ?
C5 C6 1.370(9) . ?
C5 H5B 0.9500 . ?
C6 C8 1.375(10) . ?
C6 H6A 0.9500 . ?
C8 C9 1.369(9) . ?
C8 H8A 0.9500 . ?
C9 H9A 0.9500 . ?
C11 C16 1.376(8) . ?
C11 C12 1.397(8) . ?
C12 C13 1.368(10) . ?
C12 H12A 0.9500 . ?
C13 C14 1.390(10) . ?
C13 H13A 0.9500 . ?
C14 C15 1.366(10) . ?
C14 H14A 0.9500 . ?
C15 C16 1.378(9) . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9500 . ?
C17 C19 1.509(8) . ?
C18 C26 1.514(7) . ?
C20 C25 1.387(9) . ?
C20 C21 1.396(8) . ?
C21 C22 1.388(10) . ?
C21 H21A 0.9500 . ?
C22 C23 1.361(11) . ?
C22 H22A 0.9500 . ?
C23 C24 1.377(10) . ?
C23 H23A 0.9500 . ?
C24 C25 1.379(9) . ?
C24 H24A 0.9500 . ?
C25 H25A 0.9500 . ?
C27 C32 1.366(10) . ?
C27 C28 1.385(10) . ?
C28 C29 1.371(11) . ?
C28 H28A 0.9500 . ?
C29 C30 1.362(14) . ?
C29 H29A 0.9500 . ?
C30 C31 1.363(14) . ?
C30 H30A 0.9500 . ?
C31 C32 1.418(11) . ?
C31 H31A 0.9500 . ?
C32 H32A 0.9500 . ?
C33 C35 1.514(8) . ?
C34 C42 1.513(8) . ?
C43 C48 1.390(8) . ?
C43 C44 1.395(8) . ?
C44 C45 1.367(9) . ?
C44 H44 0.9500 . ?
C45 C46 1.379(10) . ?
C45 H45 0.9500 . ?
C46 C47 1.361(10) . ?
C46 H46 0.9500 . ?
C47 C48 1.368(9) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C50 1.457(14) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 O1 1.474(13) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 O1 1.374(16) . ?
C51 C52 1.470(19) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.505(12) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 O2 1.395(10) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 O2 1.418(11) . ?
C55 C56 1.571(15) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 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
B6 Pd1 S1 83.83(17) . . ?
B6 Pd1 S2 82.58(17) . . ?
S1 Pd1 S2 163.07(5) . . ?
B6 Pd1 S6 179.43(17) . . ?
S1 Pd1 S6 95.77(4) . . ?
S2 Pd1 S6 97.73(4) . . ?
B17 Pd2 S4 81.24(18) . . ?
B17 Pd2 S3 83.23(18) . . ?
S4 Pd2 S3 160.29(5) . . ?
B17 Pd2 S2 176.41(18) . . ?
S4 Pd2 S2 95.24(4) . . ?
S3 Pd2 S2 100.36(5) . . ?
B27 Pd3 S5 83.44(19) . . ?
B27 Pd3 S6 82.10(18) . . ?
S5 Pd3 S6 161.28(5) . . ?
B27 Pd3 S4 173.88(18) . . ?
S5 Pd3 S4 95.20(5) . . ?
S6 Pd3 S4 97.92(5) . . ?
C2 S1 Pd1 104.68(19) . . ?
C10 S2 Pd1 104.79(18) . . ?
C10 S2 Pd2 103.91(17) . . ?
Pd1 S2 Pd2 99.07(5) . . ?
C19 S3 Pd2 106.5(2) . . ?
C26 S4 Pd2 104.62(18) . . ?
C26 S4 Pd3 107.17(19) . . ?
Pd2 S4 Pd3 100.87(5) . . ?
C35 S5 Pd3 105.8(2) . . ?
C42 S6 Pd3 104.89(19) . . ?
C42 S6 Pd1 106.99(17) . . ?
Pd3 S6 Pd1 98.01(4) . . ?
C2 N1 C3 128.8(5) . . ?
C2 N1 H1 113(5) . . ?
C3 N1 H1 117(5) . . ?
C10 N2 C11 123.7(5) . . ?
C19 N3 C20 128.0(5) . . ?
C19 N3 H3 120(5) . . ?
C20 N3 H3 110(5) . . ?
C26 N4 C27 123.3(5) . . ?
C35 N5 C36' 133.3(12) . . ?
C35 N5 C36 119.0(8) . . ?
C35 N5 H5 115(5) . . ?
C36' N5 H5 108(5) . . ?
C36 N5 H5 126(5) . . ?
C42 N6 C43 122.4(5) . . ?
C37 C36 C41 117.2(13) . . ?
C37 C36 N5 124.7(11) . . ?
C41 C36 N5 117.9(14) . . ?
C38 C37 C36 121.9(15) . . ?
C38 C37 H37 119.1 . . ?
C36 C37 H37 119.1 . . ?
C39 C38 C37 121(2) . . ?
C39 C38 H38 119.5 . . ?
C37 C38 H38 119.5 . . ?
C38 C39 C40 122(2) . . ?
C38 C39 H39 118.9 . . ?
C40 C39 H39 118.9 . . ?
C41 C40 C39 118(3) . . ?
C41 C40 H40 121.2 . . ?
C39 C40 H40 121.2 . . ?
C40 C41 C36 120(2) . . ?
C40 C41 H41 120.1 . . ?
C36 C41 H41 120.1 . . ?
C41' C36' N5 123.4(17) . . ?
C41' C36' C37' 128.0(17) . . ?
N5 C36' C37' 108.6(15) . . ?
C36' C37' C38' 114(2) . . ?
C36' C37' H37' 122.8 . . ?
C38' C37' H37' 122.8 . . ?
C39' C38' C37' 123(2) . . ?
C39' C38' H38' 118.6 . . ?
C37' C38' H38' 118.6 . . ?
C38' C39' C40' 120(3) . . ?
C38' C39' H39' 120.2 . . ?
C40' C39' H39' 120.2 . . ?
C41' C40' C39' 121(3) . . ?
C41' C40' H40' 119.6 . . ?
C39' C40' H40' 119.6 . . ?
C36' C41' C40' 114.2(19) . . ?
C36' C41' H41' 122.9 . . ?
C40' C41' H41' 122.9 . . ?
C2 C1 B2 116.4(4) . . ?
C2 C1 B4 123.7(5) . . ?
B2 C1 B4 114.1(4) . . ?
C2 C1 B6 109.7(4) . . ?
B2 C1 B6 63.3(3) . . ?
B4 C1 B6 114.0(4) . . ?
C2 C1 B3 124.5(5) . . ?
B2 C1 B3 62.8(4) . . ?
B4 C1 B3 62.5(4) . . ?
B6 C1 B3 115.4(4) . . ?
C2 C1 B5 114.5(4) . . ?
B2 C1 B5 113.8(4) . . ?
B4 C1 B5 62.7(4) . . ?
B6 C1 B5 61.6(4) . . ?
B3 C1 B5 114.5(4) . . ?
C1 B2 C7 101.9(4) . . ?
C1 B2 B8 105.5(4) . . ?
C7 B2 B8 59.6(3) . . ?
C1 B2 B3 59.6(4) . . ?
C7 B2 B3 105.8(4) . . ?
B8 B2 B3 59.9(4) . . ?
C1 B2 B6 59.0(3) . . ?
C7 B2 B6 58.5(3) . . ?
B8 B2 B6 108.9(4) . . ?
B3 B2 B6 109.3(5) . . ?
C1 B2 H2A 124.9 . . ?
C7 B2 H2A 125.0 . . ?
B8 B2 H2A 121.6 . . ?
B3 B2 H2A 121.3 . . ?
B6 B2 H2A 120.8 . . ?
C1 B3 B9 104.5(5) . . ?
C1 B3 B8 103.8(4) . . ?
B9 B3 B8 59.1(4) . . ?
C1 B3 B2 57.6(3) . . ?
B9 B3 B2 106.6(5) . . ?
B8 B3 B2 59.7(4) . . ?
C1 B3 B4 58.2(4) . . ?
B9 B3 B4 60.7(4) . . ?
B8 B3 B4 107.4(5) . . ?
B2 B3 B4 106.3(5) . . ?
C1 B3 H3A 125.3 . . ?
B9 B3 H3A 122.6 . . ?
B8 B3 H3A 122.9 . . ?
B2 B3 H3A 122.7 . . ?
B4 B3 H3A 121.8 . . ?
C1 B4 B10 105.4(5) . . ?
C1 B4 B3 59.3(4) . . ?
B10 B4 B3 108.8(5) . . ?
C1 B4 B5 59.2(3) . . ?
B10 B4 B5 59.9(4) . . ?
B3 B4 B5 109.0(5) . . ?
C1 B4 B9 104.3(5) . . ?
B10 B4 B9 60.5(4) . . ?
B3 B4 B9 59.4(4) . . ?
B5 B4 B9 107.7(5) . . ?
C1 B4 H4B 124.5 . . ?
B10 B4 H4B 121.8 . . ?
B3 B4 H4B 120.9 . . ?
B5 B4 H4B 121.2 . . ?
B9 B4 H4B 122.9 . . ?
C1 B5 B11 105.4(4) . . ?
C1 B5 B6 58.8(3) . . ?
B11 B5 B6 61.1(3) . . ?
C1 B5 B10 104.3(5) . . ?
B11 B5 B10 60.4(4) . . ?
B6 B5 B10 109.1(5) . . ?
C1 B5 B4 58.1(4) . . ?
B11 B5 B4 108.1(5) . . ?
B6 B5 B4 107.9(5) . . ?
B10 B5 B4 59.6(4) . . ?
C1 B5 H5A 125.0 . . ?
B11 B5 H5A 121.6 . . ?
B6 B5 H5A 120.8 . . ?
B10 B5 H5A 122.2 . . ?
B4 B5 H5A 122.0 . . ?
C7 B6 C1 100.7(4) . . ?
C7 B6 B5 104.4(4) . . ?
C1 B6 B5 59.6(4) . . ?
C7 B6 B11 59.0(3) . . ?
C1 B6 B11 104.5(4) . . ?
B5 B6 B11 59.1(3) . . ?
C7 B6 B2 58.4(3) . . ?
C1 B6 B2 57.7(3) . . ?
B5 B6 B2 107.5(4) . . ?
B11 B6 B2 107.5(4) . . ?
C7 B6 Pd1 119.7(4) . . ?
C1 B6 Pd1 117.1(3) . . ?
B5 B6 Pd1 134.6(4) . . ?
B11 B6 Pd1 136.8(4) . . ?
B2 B6 Pd1 104.4(3) . . ?
C10 C7 B2 115.9(4) . . ?
C10 C7 B6 111.2(4) . . ?
B2 C7 B6 63.1(3) . . ?
C10 C7 B12 123.2(4) . . ?
B2 C7 B12 113.7(4) . . ?
B6 C7 B12 114.7(4) . . ?
C10 C7 B11 116.2(4) . . ?
B2 C7 B11 114.4(4) . . ?
B6 C7 B11 62.7(3) . . ?
B12 C7 B11 62.5(3) . . ?
C10 C7 B8 122.9(4) . . ?
B2 C7 B8 62.0(3) . . ?
B6 C7 B8 114.6(4) . . ?
B12 C7 B8 62.4(4) . . ?
B11 C7 B8 114.1(4) . . ?
C7 B8 B9 104.7(5) . . ?
C7 B8 B2 58.4(3) . . ?
B9 B8 B2 108.2(5) . . ?
C7 B8 B3 105.2(4) . . ?
B9 B8 B3 60.4(4) . . ?
B2 B8 B3 60.4(4) . . ?
C7 B8 B12 58.5(3) . . ?
B9 B8 B12 59.9(4) . . ?
B2 B8 B12 107.6(4) . . ?
B3 B8 B12 108.5(5) . . ?
C7 B8 H8 124.8 . . ?
B9 B8 H8 122.2 . . ?
B2 B8 H8 121.6 . . ?
B3 B8 H8 121.7 . . ?
B12 B8 H8 121.6 . . ?
B8 B9 B12 61.1(4) . . ?
B8 B9 B3 60.5(4) . . ?
B12 B9 B3 109.4(5) . . ?
B8 B9 B4 107.9(5) . . ?
B12 B9 B4 107.5(5) . . ?
B3 B9 B4 60.0(4) . . ?
B8 B9 B10 109.0(5) . . ?
B12 B9 B10 60.3(4) . . ?
B3 B9 B10 108.2(5) . . ?
B4 B9 B10 59.1(4) . . ?
B8 B9 H9 121.0 . . ?
B12 B9 H9 121.1 . . ?
B3 B9 H9 121.1 . . ?
B4 B9 H9 122.6 . . ?
B10 B9 H9 121.7 . . ?
B4 B10 B5 60.6(4) . . ?
B4 B10 B11 107.8(5) . . ?
B5 B10 B11 59.1(4) . . ?
B4 B10 B12 107.6(5) . . ?
B5 B10 B12 107.3(5) . . ?
B11 B10 B12 60.2(4) . . ?
B4 B10 B9 60.5(4) . . ?
B5 B10 B9 108.3(5) . . ?
B11 B10 B9 107.5(5) . . ?
B12 B10 B9 59.0(4) . . ?
B4 B10 H10 121.4 . . ?
B5 B10 H10 121.8 . . ?
B11 B10 H10 122.1 . . ?
B12 B10 H10 122.3 . . ?
B9 B10 H10 121.8 . . ?
C7 B11 B5 104.3(4) . . ?
C7 B11 B10 104.7(4) . . ?
B5 B11 B10 60.4(4) . . ?
C7 B11 B12 58.6(3) . . ?
B5 B11 B12 108.4(5) . . ?
B10 B11 B12 60.2(4) . . ?
C7 B11 B6 58.2(3) . . ?
B5 B11 B6 59.8(3) . . ?
B10 B11 B6 108.1(5) . . ?
B12 B11 B6 107.7(4) . . ?
C7 B11 H11 125.2 . . ?
B5 B11 H11 122.2 . . ?
B10 B11 H11 122.1 . . ?
B12 B11 H11 121.3 . . ?
B6 B11 H11 121.8 . . ?
C7 B12 B9 104.4(4) . . ?
C7 B12 B8 59.1(3) . . ?
B9 B12 B8 59.0(4) . . ?
C7 B12 B11 58.9(3) . . ?
B9 B12 B11 108.3(5) . . ?
B8 B12 B11 108.4(4) . . ?
C7 B12 B10 104.4(4) . . ?
B9 B12 B10 60.7(4) . . ?
B8 B12 B10 107.7(5) . . ?
B11 B12 B10 59.6(4) . . ?
C7 B12 H12 124.8 . . ?
B9 B12 H12 122.4 . . ?
B8 B12 H12 121.6 . . ?
B11 B12 H12 121.2 . . ?
B10 B12 H12 122.5 . . ?
C17 B13 C18 101.1(5) . . ?
C17 B13 B18 105.4(5) . . ?
C18 B13 B18 59.3(4) . . ?
C17 B13 B14 60.6(4) . . ?
C18 B13 B14 106.2(5) . . ?
B18 B13 B14 60.1(4) . . ?
C17 B13 B17 58.2(3) . . ?
C18 B13 B17 58.2(4) . . ?
B18 B13 B17 108.1(5) . . ?
B14 B13 B17 109.7(5) . . ?
C17 B13 H13 125.1 . . ?
C18 B13 H13 125.3 . . ?
B18 B13 H13 121.9 . . ?
B14 B13 H13 120.5 . . ?
B17 B13 H13 121.3 . . ?
C17 B14 B13 57.7(4) . . ?
C17 B14 B18 103.2(5) . . ?
B13 B14 B18 60.0(4) . . ?
C17 B14 B19 103.0(6) . . ?
B13 B14 B19 106.9(5) . . ?
B18 B14 B19 59.3(4) . . ?
C17 B14 B15 58.8(4) . . ?
B13 B14 B15 107.1(5) . . ?
B18 B14 B15 106.2(6) . . ?
B19 B14 B15 58.6(4) . . ?
C17 B14 H14 125.6 . . ?
B13 B14 H14 121.9 . . ?
B18 B14 H14 123.2 . . ?
B19 B14 H14 123.5 . . ?
B15 B14 H14 122.3 . . ?
C17 B15 B19 104.3(5) . . ?
C17 B15 B20 104.1(5) . . ?
B19 B15 B20 60.1(5) . . ?
C17 B15 B16 58.3(4) . . ?
B19 B15 B16 107.9(5) . . ?
B20 B15 B16 59.8(4) . . ?
C17 B15 B14 58.9(4) . . ?
B19 B15 B14 60.2(5) . . ?
B20 B15 B14 108.6(5) . . ?
B16 B15 B14 108.3(5) . . ?
C17 B15 H15 125.3 . . ?
B19 B15 H15 122.5 . . ?
B20 B15 H15 122.4 . . ?
B16 B15 H15 121.6 . . ?
B14 B15 H15 120.9 . . ?
C17 B16 B21 104.4(5) . . ?
C17 B16 B20 104.6(5) . . ?
B21 B16 B20 60.2(4) . . ?
C17 B16 B17 57.7(4) . . ?
B21 B16 B17 60.3(4) . . ?
B20 B16 B17 108.0(5) . . ?
C17 B16 B15 59.4(4) . . ?
B21 B16 B15 107.9(5) . . ?
B20 B16 B15 59.4(4) . . ?
B17 B16 B15 107.7(5) . . ?
C17 B16 H16 124.9 . . ?
B21 B16 H16 122.2 . . ?
B20 B16 H16 122.4 . . ?
B17 B16 H16 121.7 . . ?
B15 B16 H16 121.5 . . ?
C17 B17 C18 100.9(4) . . ?
C17 B17 B21 104.7(4) . . ?
C18 B17 B21 59.3(4) . . ?
C17 B17 B16 59.1(4) . . ?
C18 B17 B16 104.4(4) . . ?
B21 B17 B16 59.3(4) . . ?
C17 B17 B13 57.9(4) . . ?
C18 B17 B13 58.2(4) . . ?
B21 B17 B13 107.7(5) . . ?
B16 B17 B13 107.1(4) . . ?
C17 B17 Pd2 120.5(4) . . ?
C18 B17 Pd2 122.0(4) . . ?
B21 B17 Pd2 131.4(4) . . ?
B16 B17 Pd2 130.7(4) . . ?
B13 B17 Pd2 110.7(4) . . ?
C18 B18 B19 105.1(5) . . ?
C18 B18 B22 59.3(4) . . ?
B19 B18 B22 60.2(5) . . ?
C18 B18 B13 58.6(4) . . ?
B19 B18 B13 108.2(5) . . ?
B22 B18 B13 108.7(5) . . ?
C18 B18 B14 105.5(5) . . ?
B19 B18 B14 61.0(5) . . ?
B22 B18 B14 109.8(6) . . ?
B13 B18 B14 60.0(4) . . ?
C18 B18 H18 124.5 . . ?
B19 B18 H18 122.1 . . ?
B22 B18 H18 120.6 . . ?
B13 B18 H18 121.6 . . ?
B14 B18 H18 121.3 . . ?
B18 B19 B15 108.6(5) . . ?
B18 B19 B22 60.0(5) . . ?
B15 B19 B22 108.9(6) . . ?
B18 B19 B20 108.6(5) . . ?
B15 B19 B20 60.3(4) . . ?
B22 B19 B20 60.5(5) . . ?
B18 B19 B14 59.7(4) . . ?
B15 B19 B14 61.2(4) . . ?
B22 B19 B14 108.6(5) . . ?
B20 B19 B14 109.5(5) . . ?
B18 B19 H19 121.8 . . ?
B15 B19 H19 121.0 . . ?
B22 B19 H19 121.4 . . ?
B20 B19 H19 121.0 . . ?
B14 B19 H19 120.9 . . ?
B19 B20 B15 59.6(5) . . ?
B19 B20 B16 108.1(6) . . ?
B15 B20 B16 60.7(4) . . ?
B19 B20 B22 59.7(5) . . ?
B15 B20 B22 107.6(6) . . ?
B16 B20 B22 108.0(5) . . ?
B19 B20 B21 108.3(5) . . ?
B15 B20 B21 108.6(5) . . ?
B16 B20 B21 59.8(4) . . ?
B22 B20 B21 60.5(4) . . ?
B19 B20 H20 121.9 . . ?
B15 B20 H20 121.6 . . ?
B16 B20 H20 121.5 . . ?
B22 B20 H20 121.9 . . ?
B21 B20 H20 121.3 . . ?
C18 B21 B16 104.0(5) . . ?
C18 B21 B20 104.0(5) . . ?
B16 B21 B20 60.0(4) . . ?
C18 B21 B17 57.7(3) . . ?
B16 B21 B17 60.4(4) . . ?
B20 B21 B17 107.9(5) . . ?
C18 B21 B22 58.4(4) . . ?
B16 B21 B22 107.5(5) . . ?
B20 B21 B22 59.7(4) . . ?
B17 B21 B22 107.0(5) . . ?
C18 B21 H21 125.5 . . ?
B16 B21 H21 122.4 . . ?
B20 B21 H21 122.5 . . ?
B17 B21 H21 121.8 . . ?
B22 B21 H21 122.0 . . ?
C18 B22 B18 59.0(4) . . ?
C18 B22 B19 104.5(5) . . ?
B18 B22 B19 59.7(5) . . ?
C18 B22 B20 104.5(5) . . ?
B18 B22 B20 107.8(6) . . ?
B19 B22 B20 59.8(5) . . ?
C18 B22 B21 58.9(4) . . ?
B18 B22 B21 108.5(5) . . ?
B19 B22 B21 107.9(5) . . ?
B20 B22 B21 59.8(4) . . ?
C18 B22 H22 124.7 . . ?
B18 B22 H22 121.3 . . ?
B19 B22 H22 122.6 . . ?
B20 B22 H22 122.7 . . ?
B21 B22 H22 121.3 . . ?
C34 B23 C33 99.8(5) . . ?
C34 B23 B28 59.8(4) . . ?
C33 B23 B28 105.0(5) . . ?
C34 B23 B24 105.6(5) . . ?
C33 B23 B24 59.8(4) . . ?
B28 B23 B24 60.2(4) . . ?
C34 B23 B27 57.5(3) . . ?
C33 B23 B27 57.1(4) . . ?
B28 B23 B27 107.7(5) . . ?
B24 B23 B27 107.9(5) . . ?
C34 B23 H23 125.7 . . ?
C33 B23 H23 126.0 . . ?
B28 B23 H23 121.6 . . ?
B24 B23 H23 121.2 . . ?
B27 B23 H23 122.3 . . ?
C33 B24 B23 58.7(4) . . ?
C33 B24 B29 103.6(6) . . ?
B23 B24 B29 107.4(6) . . ?
C33 B24 B28 103.9(5) . . ?
B23 B24 B28 59.8(4) . . ?
B29 B24 B28 59.4(5) . . ?
C33 B24 B25 58.0(4) . . ?
B23 B24 B25 107.7(5) . . ?
B29 B24 B25 60.1(5) . . ?
B28 B24 B25 107.5(6) . . ?
C33 B24 H24 125.4 . . ?
B23 B24 H24 121.5 . . ?
B29 B24 H24 122.9 . . ?
B28 B24 H24 122.8 . . ?
B25 B24 H24 121.7 . . ?
C33 B25 B30 103.6(5) . . ?
C33 B25 B29 104.8(5) . . ?
B30 B25 B29 60.7(5) . . ?
C33 B25 B24 59.9(4) . . ?
B30 B25 B24 108.5(6) . . ?
B29 B25 B24 59.7(5) . . ?
C33 B25 B26 57.9(4) . . ?
B30 B25 B26 59.0(5) . . ?
B29 B25 B26 107.6(6) . . ?
B24 B25 B26 108.4(5) . . ?
C33 B25 H25 125.0 . . ?
B30 B25 H25 122.7 . . ?
B29 B25 H25 122.2 . . ?
B24 B25 H25 120.7 . . ?
B26 B25 H25 122.1 . . ?
C33 B26 B31 104.9(5) . . ?
C33 B26 B30 104.1(6) . . ?
B31 B26 B30 60.6(4) . . ?
C33 B26 B27 58.3(4) . . ?
B31 B26 B27 60.5(4) . . ?
B30 B26 B27 108.3(5) . . ?
C33 B26 B25 58.3(4) . . ?
B31 B26 B25 107.7(6) . . ?
B30 B26 B25 59.2(5) . . ?
B27 B26 B25 107.2(5) . . ?
C33 B26 H26 125.1 . . ?
B31 B26 H26 121.9 . . ?
B30 B26 H26 122.4 . . ?
B27 B26 H26 121.5 . . ?
B25 B26 H26 122.2 . . ?
C34 B27 C33 102.0(4) . . ?
C34 B27 B26 105.4(5) . . ?
C33 B27 B26 59.2(4) . . ?
C34 B27 B31 59.4(4) . . ?
C33 B27 B31 104.8(5) . . ?
B26 B27 B31 59.5(4) . . ?
C34 B27 B23 58.2(4) . . ?
C33 B27 B23 59.3(4) . . ?
B26 B27 B23 108.8(5) . . ?
B31 B27 B23 108.1(5) . . ?
C34 B27 Pd3 121.1(4) . . ?
C33 B27 Pd3 119.1(4) . . ?
B26 B27 Pd3 131.0(4) . . ?
B31 B27 Pd3 132.9(4) . . ?
B23 B27 Pd3 108.2(4) . . ?
C34 B28 B29 104.7(6) . . ?
C34 B28 B23 58.1(4) . . ?
B29 B28 B23 108.2(5) . . ?
C34 B28 B24 104.2(5) . . ?
B29 B28 B24 60.3(5) . . ?
B23 B28 B24 60.0(4) . . ?
C34 B28 B32 58.6(4) . . ?
B29 B28 B32 60.5(5) . . ?
B23 B28 B32 107.8(5) . . ?
B24 B28 B32 108.6(6) . . ?
C34 B28 H28 125.3 . . ?
B29 B28 H28 122.0 . . ?
B23 B28 H28 121.7 . . ?
B24 B28 H28 122.2 . . ?
B32 B28 H28 121.1 . . ?
B28 B29 B24 60.3(5) . . ?
B28 B29 B25 108.3(6) . . ?
B24 B29 B25 60.2(5) . . ?
B28 B29 B32 60.3(5) . . ?
B24 B29 B32 108.4(6) . . ?
B25 B29 B32 107.7(6) . . ?
B28 B29 B30 108.2(6) . . ?
B24 B29 B30 107.5(6) . . ?
B25 B29 B30 59.0(5) . . ?
B32 B29 B30 60.3(5) . . ?
B28 B29 H29 121.3 . . ?
B24 B29 H29 121.6 . . ?
B25 B29 H29 122.0 . . ?
B32 B29 H29 121.5 . . ?
B30 B29 H29 122.1 . . ?
B26 B30 B25 61.8(5) . . ?
B26 B30 B31 59.6(4) . . ?
B25 B30 B31 109.0(5) . . ?
B26 B30 B29 109.6(6) . . ?
B25 B30 B29 60.3(5) . . ?
B31 B30 B29 108.0(5) . . ?
B26 B30 B32 108.0(5) . . ?
B25 B30 B32 108.3(6) . . ?
B31 B30 B32 59.8(4) . . ?
B29 B30 B32 59.7(5) . . ?
B26 B30 H30 120.8 . . ?
B25 B30 H30 120.7 . . ?
B31 B30 H30 121.9 . . ?
B29 B30 H30 121.4 . . ?
B32 B30 H30 122.1 . . ?
C34 B31 B26 104.7(5) . . ?
C34 B31 B27 58.0(3) . . ?
B26 B31 B27 60.0(4) . . ?
C34 B31 B30 104.9(5) . . ?
B26 B31 B30 59.8(4) . . ?
B27 B31 B30 107.4(5) . . ?
C34 B31 B32 59.0(4) . . ?
B26 B31 B32 109.1(6) . . ?
B27 B31 B32 107.9(5) . . ?
B30 B31 B32 60.9(4) . . ?
C34 B31 H31 124.9 . . ?
B26 B31 H31 122.0 . . ?
B27 B31 H31 122.1 . . ?
B30 B31 H31 122.3 . . ?
B32 B31 H31 120.7 . . ?
C34 B32 B31 58.6(4) . . ?
C34 B32 B28 59.3(4) . . ?
B31 B32 B28 108.5(5) . . ?
C34 B32 B29 104.2(5) . . ?
B31 B32 B29 107.8(5) . . ?
B28 B32 B29 59.2(5) . . ?
C34 B32 B30 103.5(5) . . ?
B31 B32 B30 59.3(4) . . ?
B28 B32 B30 107.1(6) . . ?
B29 B32 B30 60.0(5) . . ?
C34 B32 H32 125.1 . . ?
B31 B32 H32 121.3 . . ?
B28 B32 H32 121.5 . . ?
B29 B32 H32 122.7 . . ?
B30 B32 H32 123.2 . . ?
N1 C2 C1 116.0(5) . . ?
N1 C2 S1 125.1(4) . . ?
C1 C2 S1 118.9(4) . . ?
C4 C3 C9 120.1(5) . . ?
C4 C3 N1 122.9(5) . . ?
C9 C3 N1 117.0(5) . . ?
C3 C4 C5 119.2(6) . . ?
C3 C4 H4A 120.4 . . ?
C5 C4 H4A 120.4 . . ?
C6 C5 C4 120.7(6) . . ?
C6 C5 H5B 119.6 . . ?
C4 C5 H5B 119.6 . . ?
C5 C6 C8 119.9(6) . . ?
C5 C6 H6A 120.0 . . ?
C8 C6 H6A 120.0 . . ?
C9 C8 C6 120.2(6) . . ?
C9 C8 H8A 119.9 . . ?
C6 C8 H8A 119.9 . . ?
C8 C9 C3 119.9(6) . . ?
C8 C9 H9A 120.1 . . ?
C3 C9 H9A 120.1 . . ?
N2 C10 C7 118.6(5) . . ?
N2 C10 S2 127.1(4) . . ?
C7 C10 S2 114.2(3) . . ?
C16 C11 C12 118.5(6) . . ?
C16 C11 N2 118.6(5) . . ?
C12 C11 N2 122.8(5) . . ?
C13 C12 C11 120.1(6) . . ?
C13 C12 H12A 119.9 . . ?
C11 C12 H12A 119.9 . . ?
C12 C13 C14 120.7(7) . . ?
C12 C13 H13A 119.6 . . ?
C14 C13 H13A 119.6 . . ?
C15 C14 C13 119.1(7) . . ?
C15 C14 H14A 120.4 . . ?
C13 C14 H14A 120.4 . . ?
C14 C15 C16 120.4(6) . . ?
C14 C15 H15A 119.8 . . ?
C16 C15 H15A 119.8 . . ?
C11 C16 C15 121.0(6) . . ?
C11 C16 H16A 119.5 . . ?
C15 C16 H16A 119.5 . . ?
C19 C17 B13 117.3(5) . . ?
C19 C17 B17 109.7(4) . . ?
B13 C17 B17 63.8(4) . . ?
C19 C17 B16 113.4(5) . . ?
B13 C17 B16 115.3(5) . . ?
B17 C17 B16 63.2(4) . . ?
C19 C17 B15 123.2(5) . . ?
B13 C17 B15 113.2(5) . . ?
B17 C17 B15 114.6(5) . . ?
B16 C17 B15 62.4(4) . . ?
C19 C17 B14 124.8(5) . . ?
B13 C17 B14 61.6(4) . . ?
B17 C17 B14 115.2(5) . . ?
B16 C17 B14 114.5(5) . . ?
B15 C17 B14 62.3(4) . . ?
C26 C18 B17 109.7(4) . . ?
C26 C18 B13 113.7(5) . . ?
B17 C18 B13 63.6(4) . . ?
C26 C18 B18 123.2(5) . . ?
B17 C18 B18 114.9(5) . . ?
B13 C18 B18 62.1(4) . . ?
C26 C18 B22 125.3(5) . . ?
B17 C18 B22 114.9(5) . . ?
B13 C18 B22 113.5(5) . . ?
B18 C18 B22 61.7(4) . . ?
C26 C18 B21 116.9(5) . . ?
B17 C18 B21 63.0(4) . . ?
B13 C18 B21 115.0(4) . . ?
B18 C18 B21 113.8(5) . . ?
B22 C18 B21 62.7(4) . . ?
N3 C19 C17 117.0(5) . . ?
N3 C19 S3 125.4(5) . . ?
C17 C19 S3 117.6(4) . . ?
C25 C20 C21 119.6(6) . . ?
C25 C20 N3 124.3(5) . . ?
C21 C20 N3 116.0(6) . . ?
C22 C21 C20 119.2(7) . . ?
C22 C21 H21A 120.4 . . ?
C20 C21 H21A 120.4 . . ?
C23 C22 C21 120.8(7) . . ?
C23 C22 H22A 119.6 . . ?
C21 C22 H22A 119.6 . . ?
C22 C23 C24 120.0(7) . . ?
C22 C23 H23A 120.0 . . ?
C24 C23 H23A 120.0 . . ?
C23 C24 C25 120.6(7) . . ?
C23 C24 H24A 119.7 . . ?
C25 C24 H24A 119.7 . . ?
C24 C25 C20 119.7(6) . . ?
C24 C25 H25A 120.2 . . ?
C20 C25 H25A 120.2 . . ?
N4 C26 C18 118.0(5) . . ?
N4 C26 S4 129.2(4) . . ?
C18 C26 S4 112.8(4) . . ?
C32 C27 C28 119.6(7) . . ?
C32 C27 N4 123.4(7) . . ?
C28 C27 N4 117.0(6) . . ?
C29 C28 C27 120.8(8) . . ?
C29 C28 H28A 119.6 . . ?
C27 C28 H28A 119.6 . . ?
C30 C29 C28 119.7(9) . . ?
C30 C29 H29A 120.1 . . ?
C28 C29 H29A 120.1 . . ?
C29 C30 C31 121.0(8) . . ?
C29 C30 H30A 119.5 . . ?
C31 C30 H30A 119.5 . . ?
C30 C31 C32 119.4(9) . . ?
C30 C31 H31A 120.3 . . ?
C32 C31 H31A 120.3 . . ?
C27 C32 C31 119.3(8) . . ?
C27 C32 H32A 120.3 . . ?
C31 C32 H32A 120.3 . . ?
C35 C33 B27 110.4(5) . . ?
C35 C33 B26 118.0(5) . . ?
B27 C33 B26 62.4(4) . . ?
C35 C33 B25 125.5(5) . . ?
B27 C33 B25 115.1(5) . . ?
B26 C33 B25 63.8(5) . . ?
C35 C33 B23 112.7(5) . . ?
B27 C33 B23 63.6(4) . . ?
B26 C33 B23 115.0(5) . . ?
B25 C33 B23 113.3(5) . . ?
C35 C33 B24 121.5(5) . . ?
B27 C33 B24 114.5(5) . . ?
B26 C33 B24 115.1(5) . . ?
B25 C33 B24 62.1(4) . . ?
B23 C33 B24 61.4(4) . . ?
C42 C34 B27 110.8(4) . . ?
C42 C34 B23 116.3(5) . . ?
B27 C34 B23 64.2(4) . . ?
C42 C34 B31 114.6(5) . . ?
B27 C34 B31 62.6(4) . . ?
B23 C34 B31 115.5(5) . . ?
C42 C34 B32 122.5(5) . . ?
B27 C34 B32 114.5(5) . . ?
B23 C34 B32 114.2(5) . . ?
B31 C34 B32 62.4(4) . . ?
C42 C34 B28 124.0(5) . . ?
B27 C34 B28 115.1(5) . . ?
B23 C34 B28 62.2(4) . . ?
B31 C34 B28 114.0(5) . . ?
B32 C34 B28 62.2(4) . . ?
N5 C35 C33 119.6(6) . . ?
N5 C35 S5 123.2(5) . . ?
C33 C35 S5 117.2(4) . . ?
N6 C42 C34 117.4(5) . . ?
N6 C42 S6 128.4(5) . . ?
C34 C42 S6 114.0(4) . . ?
C48 C43 C44 119.6(6) . . ?
C48 C43 N6 119.5(5) . . ?
C44 C43 N6 120.3(5) . . ?
C45 C44 C43 119.0(6) . . ?
C45 C44 H44 120.5 . . ?
C43 C44 H44 120.5 . . ?
C44 C45 C46 121.1(7) . . ?
C44 C45 H45 119.5 . . ?
C46 C45 H45 119.5 . . ?
C47 C46 C45 119.8(6) . . ?
C47 C46 H46 120.1 . . ?
C45 C46 H46 120.1 . . ?
C46 C47 C48 120.7(7) . . ?
C46 C47 H47 119.7 . . ?
C48 C47 H47 119.7 . . ?
C47 C48 C43 119.9(6) . . ?
C47 C48 H48 120.0 . . ?
C43 C48 H48 120.0 . . ?
C50 C49 H49A 109.5 . . ?
C50 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C50 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C49 C50 O1 109.5(8) . . ?
C49 C50 H50A 109.8 . . ?
O1 C50 H50A 109.8 . . ?
C49 C50 H50B 109.8 . . ?
O1 C50 H50B 109.8 . . ?
H50A C50 H50B 108.2 . . ?
O1 C51 C52 111.0(14) . . ?
O1 C51 H51A 109.4 . . ?
C52 C51 H51A 109.4 . . ?
O1 C51 H51B 109.4 . . ?
C52 C51 H51B 109.4 . . ?
H51A C51 H51B 108.0 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 O1 C50 115.9(11) . . ?
C54 C53 H53A 109.5 . . ?
C54 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C54 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
O2 C54 C53 110.8(8) . . ?
O2 C54 H54A 109.5 . . ?
C53 C54 H54A 109.5 . . ?
O2 C54 H54B 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 108.1 . . ?
O2 C55 C56 108.0(10) . . ?
O2 C55 H55A 110.1 . . ?
C56 C55 H55A 110.1 . . ?
O2 C55 H55B 110.1 . . ?
C56 C55 H55B 110.1 . . ?
H55A C55 H55B 108.4 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C54 O2 C55 114.5(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C35 N5 C36 C37 -56.8(17) . . . . ?
C35 N5 C36 C41 128.1(11) . . . . ?
C41 C36 C37 C38 -4(2) . . . . ?
N5 C36 C37 C38 -179.2(13) . . . . ?
C36 C37 C38 C39 -1(3) . . . . ?
C37 C38 C39 C40 5(3) . . . . ?
C38 C39 C40 C41 -3(4) . . . . ?
C39 C40 C41 C36 -2(3) . . . . ?
C37 C36 C41 C40 6(3) . . . . ?
N5 C36 C41 C40 -179.0(18) . . . . ?
C35 N5 C36' C41' 121(2) . . . . ?
C35 N5 C36' C37' -62(3) . . . . ?
C41' C36' C37' C38' 1(4) . . . . ?
N5 C36' C37' C38' -176.4(18) . . . . ?
C36' C37' C38' C39' 0(4) . . . . ?
C37' C38' C39' C40' -3(5) . . . . ?
C38' C39' C40' C41' 6(5) . . . . ?
N5 C36' C41' C40' 178.3(19) . . . . ?
C37' C36' C41' C40' 2(4) . . . . ?
C39' C40' C41' C36' -5(3) . . . . ?
C2 C1 B2 C7 -141.4(5) . . . . ?
B4 C1 B2 C7 64.4(5) . . . . ?
B6 C1 B2 C7 -41.5(4) . . . . ?
B3 C1 B2 C7 101.5(4) . . . . ?
B5 C1 B2 C7 -5.0(5) . . . . ?
C2 C1 B2 B8 157.1(5) . . . . ?
B4 C1 B2 B8 3.0(6) . . . . ?
B6 C1 B2 B8 -103.0(4) . . . . ?
B3 C1 B2 B8 40.0(4) . . . . ?
B5 C1 B2 B8 -66.4(5) . . . . ?
C2 C1 B2 B3 117.1(5) . . . . ?
B4 C1 B2 B3 -37.1(5) . . . . ?
B6 C1 B2 B3 -143.0(4) . . . . ?
B5 C1 B2 B3 -106.4(5) . . . . ?
C2 C1 B2 B6 -99.9(5) . . . . ?
B4 C1 B2 B6 105.9(5) . . . . ?
B3 C1 B2 B6 143.0(4) . . . . ?
B5 C1 B2 B6 36.6(4) . . . . ?
C2 C1 B3 B9 154.6(5) . . . . ?
B2 C1 B3 B9 -100.7(5) . . . . ?
B4 C1 B3 B9 41.0(5) . . . . ?
B6 C1 B3 B9 -64.2(6) . . . . ?
B5 C1 B3 B9 4.7(6) . . . . ?
C2 C1 B3 B8 -144.2(5) . . . . ?
B2 C1 B3 B8 -39.6(4) . . . . ?
B4 C1 B3 B8 102.1(5) . . . . ?
B6 C1 B3 B8 -3.0(6) . . . . ?
B5 C1 B3 B8 65.8(6) . . . . ?
C2 C1 B3 B2 -104.7(6) . . . . ?
B4 C1 B3 B2 141.7(5) . . . . ?
B6 C1 B3 B2 36.5(4) . . . . ?
B5 C1 B3 B2 105.4(5) . . . . ?
C2 C1 B3 B4 113.7(6) . . . . ?
B2 C1 B3 B4 -141.7(5) . . . . ?
B6 C1 B3 B4 -105.1(5) . . . . ?
B5 C1 B3 B4 -36.3(5) . . . . ?
C7 B2 B3 C1 -94.7(4) . . . . ?
B8 B2 B3 C1 -134.3(5) . . . . ?
B6 B2 B3 C1 -33.2(4) . . . . ?
C1 B2 B3 B9 96.9(5) . . . . ?
C7 B2 B3 B9 2.1(6) . . . . ?
B8 B2 B3 B9 -37.4(5) . . . . ?
B6 B2 B3 B9 63.7(5) . . . . ?
C1 B2 B3 B8 134.3(5) . . . . ?
C7 B2 B3 B8 39.5(4) . . . . ?
B6 B2 B3 B8 101.1(5) . . . . ?
C1 B2 B3 B4 33.3(4) . . . . ?
C7 B2 B3 B4 -61.4(5) . . . . ?
B8 B2 B3 B4 -100.9(5) . . . . ?
B6 B2 B3 B4 0.2(5) . . . . ?
C2 C1 B4 B10 142.1(5) . . . . ?
B2 C1 B4 B10 -65.9(6) . . . . ?
B6 C1 B4 B10 4.3(6) . . . . ?
B3 C1 B4 B10 -103.1(5) . . . . ?
B5 C1 B4 B10 39.6(5) . . . . ?
C2 C1 B4 B3 -114.9(6) . . . . ?
B2 C1 B4 B3 37.2(5) . . . . ?
B6 C1 B4 B3 107.3(5) . . . . ?
B5 C1 B4 B3 142.7(5) . . . . ?
C2 C1 B4 B5 102.5(6) . . . . ?
B2 C1 B4 B5 -105.5(5) . . . . ?
B6 C1 B4 B5 -35.4(4) . . . . ?
B3 C1 B4 B5 -142.7(5) . . . . ?
C2 C1 B4 B9 -155.1(5) . . . . ?
B2 C1 B4 B9 -3.1(6) . . . . ?
B6 C1 B4 B9 67.0(6) . . . . ?
B3 C1 B4 B9 -40.3(4) . . . . ?
B5 C1 B4 B9 102.4(5) . . . . ?
B9 B3 B4 C1 -133.3(5) . . . . ?
B8 B3 B4 C1 -95.7(5) . . . . ?
B2 B3 B4 C1 -33.1(4) . . . . ?
C1 B3 B4 B10 97.1(5) . . . . ?
B9 B3 B4 B10 -36.2(5) . . . . ?
B8 B3 B4 B10 1.4(6) . . . . ?
B2 B3 B4 B10 64.1(5) . . . . ?
C1 B3 B4 B5 33.4(4) . . . . ?
B9 B3 B4 B5 -99.8(5) . . . . ?
B8 B3 B4 B5 -62.3(5) . . . . ?
B2 B3 B4 B5 0.4(6) . . . . ?
C1 B3 B4 B9 133.3(5) . . . . ?
B8 B3 B4 B9 37.5(4) . . . . ?
B2 B3 B4 B9 100.2(5) . . . . ?
C2 C1 B5 B11 141.2(5) . . . . ?
B2 C1 B5 B11 3.9(6) . . . . ?
B4 C1 B5 B11 -102.0(5) . . . . ?
B6 C1 B5 B11 41.1(4) . . . . ?
B3 C1 B5 B11 -65.7(6) . . . . ?
C2 C1 B5 B6 100.1(5) . . . . ?
B2 C1 B5 B6 -37.2(4) . . . . ?
B4 C1 B5 B6 -143.1(5) . . . . ?
B3 C1 B5 B6 -106.9(5) . . . . ?
C2 C1 B5 B10 -156.0(5) . . . . ?
B2 C1 B5 B10 66.7(6) . . . . ?
B4 C1 B5 B10 -39.2(4) . . . . ?
B6 C1 B5 B10 103.9(5) . . . . ?
B3 C1 B5 B10 -3.0(6) . . . . ?
C2 C1 B5 B4 -116.8(5) . . . . ?
B2 C1 B5 B4 105.9(5) . . . . ?
B6 C1 B5 B4 143.1(5) . . . . ?
B3 C1 B5 B4 36.2(5) . . . . ?
B10 B4 B5 C1 -134.7(5) . . . . ?
B3 B4 B5 C1 -33.5(4) . . . . ?
B9 B4 B5 C1 -96.4(5) . . . . ?
C1 B4 B5 B11 97.2(5) . . . . ?
B10 B4 B5 B11 -37.5(5) . . . . ?
B3 B4 B5 B11 63.7(5) . . . . ?
B9 B4 B5 B11 0.8(6) . . . . ?
C1 B4 B5 B6 32.7(4) . . . . ?
B10 B4 B5 B6 -102.0(5) . . . . ?
B3 B4 B5 B6 -0.8(6) . . . . ?
B9 B4 B5 B6 -63.7(6) . . . . ?
C1 B4 B5 B10 134.7(5) . . . . ?
B3 B4 B5 B10 101.2(5) . . . . ?
B9 B4 B5 B10 38.3(5) . . . . ?
C2 C1 B6 C7 151.6(4) . . . . ?
B2 C1 B6 C7 41.2(4) . . . . ?
B4 C1 B6 C7 -64.8(5) . . . . ?
B3 C1 B6 C7 4.9(6) . . . . ?
B5 C1 B6 C7 -100.5(4) . . . . ?
C2 C1 B6 B5 -107.9(5) . . . . ?
B2 C1 B6 B5 141.7(4) . . . . ?
B4 C1 B6 B5 35.7(5) . . . . ?
B3 C1 B6 B5 105.4(5) . . . . ?
C2 C1 B6 B11 -147.8(4) . . . . ?
B2 C1 B6 B11 101.8(4) . . . . ?
B4 C1 B6 B11 -4.2(6) . . . . ?
B3 C1 B6 B11 65.4(5) . . . . ?
B5 C1 B6 B11 -40.0(4) . . . . ?
C2 C1 B6 B2 110.4(5) . . . . ?
B4 C1 B6 B2 -106.0(5) . . . . ?
B3 C1 B6 B2 -36.4(4) . . . . ?
B5 C1 B6 B2 -141.7(4) . . . . ?
C2 C1 B6 Pd1 20.0(6) . . . . ?
B2 C1 B6 Pd1 -90.3(4) . . . . ?
B4 C1 B6 Pd1 163.7(4) . . . . ?
B3 C1 B6 Pd1 -126.7(4) . . . . ?
B5 C1 B6 Pd1 127.9(4) . . . . ?
C1 B5 B6 C7 94.1(4) . . . . ?
B11 B5 B6 C7 -39.4(4) . . . . ?
B10 B5 B6 C7 -1.4(6) . . . . ?
B4 B5 B6 C7 61.8(5) . . . . ?
B11 B5 B6 C1 -133.6(4) . . . . ?
B10 B5 B6 C1 -95.5(5) . . . . ?
B4 B5 B6 C1 -32.4(4) . . . . ?
C1 B5 B6 B11 133.6(4) . . . . ?
B10 B5 B6 B11 38.0(4) . . . . ?
B4 B5 B6 B11 101.2(5) . . . . ?
C1 B5 B6 B2 33.3(4) . . . . ?
B11 B5 B6 B2 -100.3(4) . . . . ?
B10 B5 B6 B2 -62.3(6) . . . . ?
B4 B5 B6 B2 0.9(5) . . . . ?
C1 B5 B6 Pd1 -99.4(6) . . . . ?
B11 B5 B6 Pd1 127.1(6) . . . . ?
B10 B5 B6 Pd1 165.1(5) . . . . ?
B4 B5 B6 Pd1 -131.8(5) . . . . ?
C1 B2 B6 C7 -130.5(4) . . . . ?
B8 B2 B6 C7 -33.3(4) . . . . ?
B3 B2 B6 C7 -97.1(4) . . . . ?
C7 B2 B6 C1 130.5(4) . . . . ?
B8 B2 B6 C1 97.2(5) . . . . ?
B3 B2 B6 C1 33.4(4) . . . . ?
C1 B2 B6 B5 -34.0(4) . . . . ?
C7 B2 B6 B5 96.4(4) . . . . ?
B8 B2 B6 B5 63.1(5) . . . . ?
B3 B2 B6 B5 -0.7(5) . . . . ?
C1 B2 B6 B11 -96.4(4) . . . . ?
C7 B2 B6 B11 34.1(4) . . . . ?
B8 B2 B6 B11 0.8(6) . . . . ?
B3 B2 B6 B11 -63.0(5) . . . . ?
C1 B2 B6 Pd1 113.2(4) . . . . ?
C7 B2 B6 Pd1 -116.3(4) . . . . ?
B8 B2 B6 Pd1 -149.6(4) . . . . ?
B3 B2 B6 Pd1 146.6(3) . . . . ?
C1 B2 C7 C10 143.6(4) . . . . ?
B8 B2 C7 C10 -115.2(5) . . . . ?
B3 B2 C7 C10 -154.9(4) . . . . ?
B6 B2 C7 C10 101.8(5) . . . . ?
C1 B2 C7 B6 41.8(4) . . . . ?
B8 B2 C7 B6 143.0(5) . . . . ?
B3 B2 C7 B6 103.3(5) . . . . ?
C1 B2 C7 B12 -64.9(5) . . . . ?
B8 B2 C7 B12 36.2(5) . . . . ?
B3 B2 C7 B12 -3.5(6) . . . . ?
B6 B2 C7 B12 -106.8(5) . . . . ?
C1 B2 C7 B11 4.3(5) . . . . ?
B8 B2 C7 B11 105.5(5) . . . . ?
B3 B2 C7 B11 65.8(5) . . . . ?
B6 B2 C7 B11 -37.5(4) . . . . ?
C1 B2 C7 B8 -101.1(5) . . . . ?
B3 B2 C7 B8 -39.7(4) . . . . ?
B6 B2 C7 B8 -143.0(5) . . . . ?
C1 B6 C7 C10 -150.0(4) . . . . ?
B5 B6 C7 C10 148.9(4) . . . . ?
B11 B6 C7 C10 109.4(5) . . . . ?
B2 B6 C7 C10 -109.2(5) . . . . ?
Pd1 B6 C7 C10 -20.1(6) . . . . ?
C1 B6 C7 B2 -40.9(4) . . . . ?
B5 B6 C7 B2 -101.9(5) . . . . ?
B11 B6 C7 B2 -141.4(4) . . . . ?
Pd1 B6 C7 B2 89.1(4) . . . . ?
C1 B6 C7 B12 64.4(5) . . . . ?
B5 B6 C7 B12 3.4(6) . . . . ?
B11 B6 C7 B12 -36.1(4) . . . . ?
B2 B6 C7 B12 105.3(5) . . . . ?
Pd1 B6 C7 B12 -165.6(4) . . . . ?
C1 B6 C7 B11 100.6(4) . . . . ?
B5 B6 C7 B11 39.5(4) . . . . ?
B2 B6 C7 B11 141.4(4) . . . . ?
Pd1 B6 C7 B11 -129.5(5) . . . . ?
C1 B6 C7 B8 -5.0(6) . . . . ?
B5 B6 C7 B8 -66.1(5) . . . . ?
B11 B6 C7 B8 -105.6(5) . . . . ?
B2 B6 C7 B8 35.8(4) . . . . ?
Pd1 B6 C7 B8 124.9(4) . . . . ?
C10 C7 B8 B9 -153.3(5) . . . . ?
B2 C7 B8 B9 102.5(5) . . . . ?
B6 C7 B8 B9 66.3(5) . . . . ?
B12 C7 B8 B9 -39.9(4) . . . . ?
B11 C7 B8 B9 -3.4(6) . . . . ?
C10 C7 B8 B2 104.2(5) . . . . ?
B6 C7 B8 B2 -36.2(4) . . . . ?
B12 C7 B8 B2 -142.4(5) . . . . ?
B11 C7 B8 B2 -105.9(5) . . . . ?
C10 C7 B8 B3 143.9(5) . . . . ?
B2 C7 B8 B3 39.7(4) . . . . ?
B6 C7 B8 B3 3.5(6) . . . . ?
B12 C7 B8 B3 -102.6(5) . . . . ?
B11 C7 B8 B3 -66.2(5) . . . . ?
C10 C7 B8 B12 -113.4(5) . . . . ?
B2 C7 B8 B12 142.4(5) . . . . ?
B6 C7 B8 B12 106.2(5) . . . . ?
B11 C7 B8 B12 36.5(4) . . . . ?
C1 B2 B8 C7 94.9(4) . . . . ?
B3 B2 B8 C7 134.8(5) . . . . ?
B6 B2 B8 C7 32.9(4) . . . . ?
C1 B2 B8 B9 -1.5(6) . . . . ?
C7 B2 B8 B9 -96.4(5) . . . . ?
B3 B2 B8 B9 38.4(5) . . . . ?
B6 B2 B8 B9 -63.5(6) . . . . ?
C1 B2 B8 B3 -39.9(4) . . . . ?
C7 B2 B8 B3 -134.8(5) . . . . ?
B6 B2 B8 B3 -101.9(5) . . . . ?
C1 B2 B8 B12 61.8(5) . . . . ?
C7 B2 B8 B12 -33.1(4) . . . . ?
B3 B2 B8 B12 101.7(5) . . . . ?
B6 B2 B8 B12 -0.2(6) . . . . ?
C1 B3 B8 C7 -0.3(6) . . . . ?
B9 B3 B8 C7 98.5(5) . . . . ?
B2 B3 B8 C7 -38.8(4) . . . . ?
B4 B3 B8 C7 60.3(5) . . . . ?
C1 B3 B8 B9 -98.8(5) . . . . ?
B2 B3 B8 B9 -137.3(5) . . . . ?
B4 B3 B8 B9 -38.2(4) . . . . ?
C1 B3 B8 B2 38.5(4) . . . . ?
B9 B3 B8 B2 137.3(5) . . . . ?
B4 B3 B8 B2 99.1(5) . . . . ?
C1 B3 B8 B12 -61.6(5) . . . . ?
B9 B3 B8 B12 37.2(4) . . . . ?
B2 B3 B8 B12 -100.1(5) . . . . ?
B4 B3 B8 B12 -1.1(6) . . . . ?
C7 B8 B9 B12 39.2(4) . . . . ?
B2 B8 B9 B12 100.2(5) . . . . ?
B3 B8 B9 B12 138.5(5) . . . . ?
C7 B8 B9 B3 -99.4(4) . . . . ?
B2 B8 B9 B3 -38.3(4) . . . . ?
B12 B8 B9 B3 -138.5(5) . . . . ?
C7 B8 B9 B4 -61.3(6) . . . . ?
B2 B8 B9 B4 -0.3(6) . . . . ?
B3 B8 B9 B4 38.0(5) . . . . ?
B12 B8 B9 B4 -100.5(5) . . . . ?
C7 B8 B9 B10 1.3(6) . . . . ?
B2 B8 B9 B10 62.3(6) . . . . ?
B3 B8 B9 B10 100.7(5) . . . . ?
B12 B8 B9 B10 -37.9(4) . . . . ?
C1 B3 B9 B8 97.6(5) . . . . ?
B2 B3 B9 B8 37.7(4) . . . . ?
B4 B3 B9 B8 137.3(5) . . . . ?
C1 B3 B9 B12 59.7(6) . . . . ?
B8 B3 B9 B12 -37.9(5) . . . . ?
B2 B3 B9 B12 -0.2(7) . . . . ?
B4 B3 B9 B12 99.4(6) . . . . ?
C1 B3 B9 B4 -39.7(4) . . . . ?
B8 B3 B9 B4 -137.3(5) . . . . ?
B2 B3 B9 B4 -99.7(5) . . . . ?
C1 B3 B9 B10 -4.3(6) . . . . ?
B8 B3 B9 B10 -101.9(5) . . . . ?
B2 B3 B9 B10 -64.3(6) . . . . ?
B4 B3 B9 B10 35.4(5) . . . . ?
C1 B4 B9 B8 2.0(6) . . . . ?
B10 B4 B9 B8 101.8(5) . . . . ?
B3 B4 B9 B8 -38.3(5) . . . . ?
B5 B4 B9 B8 63.7(6) . . . . ?
C1 B4 B9 B12 -62.5(6) . . . . ?
B10 B4 B9 B12 37.4(5) . . . . ?
B3 B4 B9 B12 -102.7(5) . . . . ?
B5 B4 B9 B12 -0.7(7) . . . . ?
C1 B4 B9 B3 40.2(4) . . . . ?
B10 B4 B9 B3 140.1(5) . . . . ?
B5 B4 B9 B3 102.0(5) . . . . ?
C1 B4 B9 B10 -99.8(5) . . . . ?
B3 B4 B9 B10 -140.1(5) . . . . ?
B5 B4 B9 B10 -38.1(5) . . . . ?
C1 B4 B10 B5 -39.3(4) . . . . ?
B3 B4 B10 B5 -101.5(5) . . . . ?
B9 B4 B10 B5 -137.2(5) . . . . ?
C1 B4 B10 B11 -2.4(7) . . . . ?
B3 B4 B10 B11 -64.7(6) . . . . ?
B5 B4 B10 B11 36.9(4) . . . . ?
B9 B4 B10 B11 -100.4(6) . . . . ?
C1 B4 B10 B12 61.1(6) . . . . ?
B3 B4 B10 B12 -1.2(6) . . . . ?
B5 B4 B10 B12 100.4(5) . . . . ?
B9 B4 B10 B12 -36.9(5) . . . . ?
C1 B4 B10 B9 97.9(5) . . . . ?
B3 B4 B10 B9 35.7(5) . . . . ?
B5 B4 B10 B9 137.2(5) . . . . ?
C1 B5 B10 B4 38.5(4) . . . . ?
B11 B5 B10 B4 138.3(5) . . . . ?
B6 B5 B10 B4 100.0(5) . . . . ?
C1 B5 B10 B11 -99.8(5) . . . . ?
B6 B5 B10 B11 -38.3(4) . . . . ?
B4 B5 B10 B11 -138.3(5) . . . . ?
C1 B5 B10 B12 -62.3(6) . . . . ?
B11 B5 B10 B12 37.5(4) . . . . ?
B6 B5 B10 B12 -0.8(6) . . . . ?
B4 B5 B10 B12 -100.8(6) . . . . ?
C1 B5 B10 B9 0.0(6) . . . . ?
B11 B5 B10 B9 99.8(5) . . . . ?
B6 B5 B10 B9 61.5(6) . . . . ?
B4 B5 B10 B9 -38.5(5) . . . . ?
B8 B9 B10 B4 -100.0(5) . . . . ?
B12 B9 B10 B4 -138.2(5) . . . . ?
B3 B9 B10 B4 -35.8(5) . . . . ?
B8 B9 B10 B5 -61.4(6) . . . . ?
B12 B9 B10 B5 -99.7(5) . . . . ?
B3 B9 B10 B5 2.7(7) . . . . ?
B4 B9 B10 B5 38.5(5) . . . . ?
B8 B9 B10 B11 1.0(6) . . . . ?
B12 B9 B10 B11 -37.2(4) . . . . ?
B3 B9 B10 B11 65.2(6) . . . . ?
B4 B9 B10 B11 101.0(5) . . . . ?
B8 B9 B10 B12 38.2(4) . . . . ?
B3 B9 B10 B12 102.4(5) . . . . ?
B4 B9 B10 B12 138.2(5) . . . . ?
C10 C7 B11 B5 -141.3(4) . . . . ?
B2 C7 B11 B5 -2.1(5) . . . . ?
B6 C7 B11 B5 -39.8(4) . . . . ?
B12 C7 B11 B5 103.1(5) . . . . ?
B8 C7 B11 B5 66.7(5) . . . . ?
C10 C7 B11 B10 156.1(4) . . . . ?
B2 C7 B11 B10 -64.8(5) . . . . ?
B6 C7 B11 B10 -102.4(5) . . . . ?
B12 C7 B11 B10 40.4(4) . . . . ?
B8 C7 B11 B10 4.0(5) . . . . ?
C10 C7 B11 B12 115.6(5) . . . . ?
B2 C7 B11 B12 -105.2(5) . . . . ?
B6 C7 B11 B12 -142.9(5) . . . . ?
B8 C7 B11 B12 -36.4(4) . . . . ?
C10 C7 B11 B6 -101.5(5) . . . . ?
B2 C7 B11 B6 37.6(4) . . . . ?
B12 C7 B11 B6 142.9(5) . . . . ?
B8 C7 B11 B6 106.4(4) . . . . ?
C1 B5 B11 C7 -1.0(5) . . . . ?
B6 B5 B11 C7 39.0(4) . . . . ?
B10 B5 B11 C7 -99.0(5) . . . . ?
B4 B5 B11 C7 -61.8(5) . . . . ?
C1 B5 B11 B10 98.0(5) . . . . ?
B6 B5 B11 B10 138.0(5) . . . . ?
B4 B5 B11 B10 37.1(5) . . . . ?
C1 B5 B11 B12 60.2(5) . . . . ?
B6 B5 B11 B12 100.2(5) . . . . ?
B10 B5 B11 B12 -37.8(4) . . . . ?
B4 B5 B11 B12 -0.7(6) . . . . ?
C1 B5 B11 B6 -40.0(4) . . . . ?
B10 B5 B11 B6 -138.0(5) . . . . ?
B4 B5 B11 B6 -100.8(5) . . . . ?
B4 B10 B11 C7 60.8(6) . . . . ?
B5 B10 B11 C7 98.3(5) . . . . ?
B12 B10 B11 C7 -39.6(4) . . . . ?
B9 B10 B11 C7 -2.9(6) . . . . ?
B4 B10 B11 B5 -37.5(5) . . . . ?
B12 B10 B11 B5 -138.0(5) . . . . ?
B9 B10 B11 B5 -101.3(5) . . . . ?
B4 B10 B11 B12 100.5(6) . . . . ?
B5 B10 B11 B12 138.0(5) . . . . ?
B9 B10 B11 B12 36.7(4) . . . . ?
B4 B10 B11 B6 0.0(6) . . . . ?
B5 B10 B11 B6 37.5(4) . . . . ?
B12 B10 B11 B6 -100.5(5) . . . . ?
B9 B10 B11 B6 -63.8(5) . . . . ?
C1 B6 B11 C7 -94.0(4) . . . . ?
B5 B6 B11 C7 -134.2(5) . . . . ?
B2 B6 B11 C7 -33.8(4) . . . . ?
Pd1 B6 B11 C7 101.9(6) . . . . ?
C7 B6 B11 B5 134.2(5) . . . . ?
C1 B6 B11 B5 40.2(4) . . . . ?
B2 B6 B11 B5 100.3(5) . . . . ?
Pd1 B6 B11 B5 -124.0(6) . . . . ?
C7 B6 B11 B10 96.4(5) . . . . ?
C1 B6 B11 B10 2.4(6) . . . . ?
B5 B6 B11 B10 -37.8(5) . . . . ?
B2 B6 B11 B10 62.5(5) . . . . ?
Pd1 B6 B11 B10 -161.7(5) . . . . ?
C7 B6 B11 B12 32.7(4) . . . . ?
C1 B6 B11 B12 -61.2(5) . . . . ?
B5 B6 B11 B12 -101.4(5) . . . . ?
B2 B6 B11 B12 -1.1(6) . . . . ?
Pd1 B6 B11 B12 134.6(5) . . . . ?
C10 C7 B12 B9 152.3(5) . . . . ?
B2 C7 B12 B9 3.3(6) . . . . ?
B6 C7 B12 B9 -66.8(6) . . . . ?
B11 C7 B12 B9 -102.9(5) . . . . ?
B8 C7 B12 B9 39.3(4) . . . . ?
C10 C7 B12 B8 113.0(5) . . . . ?
B2 C7 B12 B8 -36.1(4) . . . . ?
B6 C7 B12 B8 -106.1(5) . . . . ?
B11 C7 B12 B8 -142.3(5) . . . . ?
C10 C7 B12 B11 -104.7(5) . . . . ?
B2 C7 B12 B11 106.2(5) . . . . ?
B6 C7 B12 B11 36.2(4) . . . . ?
B8 C7 B12 B11 142.3(5) . . . . ?
C10 C7 B12 B10 -144.8(5) . . . . ?
B2 C7 B12 B10 66.2(6) . . . . ?
B6 C7 B12 B10 -3.9(6) . . . . ?
B11 C7 B12 B10 -40.1(4) . . . . ?
B8 C7 B12 B10 102.2(5) . . . . ?
B8 B9 B12 C7 -39.4(4) . . . . ?
B3 B9 B12 C7 -1.7(6) . . . . ?
B4 B9 B12 C7 61.8(6) . . . . ?
B10 B9 B12 C7 98.6(5) . . . . ?
B3 B9 B12 B8 37.6(5) . . . . ?
B4 B9 B12 B8 101.2(5) . . . . ?
B10 B9 B12 B8 138.0(5) . . . . ?
B8 B9 B12 B11 -100.9(5) . . . . ?
B3 B9 B12 B11 -63.2(6) . . . . ?
B4 B9 B12 B11 0.3(6) . . . . ?
B10 B9 B12 B11 37.1(4) . . . . ?
B8 B9 B12 B10 -138.0(5) . . . . ?
B3 B9 B12 B10 -100.4(5) . . . . ?
B4 B9 B12 B10 -36.8(5) . . . . ?
B9 B8 B12 C7 134.2(5) . . . . ?
B2 B8 B12 C7 33.0(4) . . . . ?
B3 B8 B12 C7 96.9(5) . . . . ?
C7 B8 B12 B9 -134.2(5) . . . . ?
B2 B8 B12 B9 -101.2(5) . . . . ?
B3 B8 B12 B9 -37.4(4) . . . . ?
C7 B8 B12 B11 -33.5(4) . . . . ?
B9 B8 B12 B11 100.7(5) . . . . ?
B2 B8 B12 B11 -0.5(6) . . . . ?
B3 B8 B12 B11 63.4(6) . . . . ?
C7 B8 B12 B10 -96.5(5) . . . . ?
B9 B8 B12 B10 37.7(4) . . . . ?
B2 B8 B12 B10 -63.5(6) . . . . ?
B3 B8 B12 B10 0.4(6) . . . . ?
B5 B11 B12 C7 -95.9(4) . . . . ?
B10 B11 B12 C7 -133.7(5) . . . . ?
B6 B11 B12 C7 -32.6(4) . . . . ?
C7 B11 B12 B9 96.1(5) . . . . ?
B5 B11 B12 B9 0.2(6) . . . . ?
B10 B11 B12 B9 -37.6(5) . . . . ?
B6 B11 B12 B9 63.5(6) . . . . ?
C7 B11 B12 B8 33.6(4) . . . . ?
B5 B11 B12 B8 -62.3(6) . . . . ?
B10 B11 B12 B8 -100.1(5) . . . . ?
B6 B11 B12 B8 1.0(6) . . . . ?
C7 B11 B12 B10 133.7(5) . . . . ?
B5 B11 B12 B10 37.9(4) . . . . ?
B6 B11 B12 B10 101.1(5) . . . . ?
B4 B10 B12 C7 -61.1(6) . . . . ?
B5 B10 B12 C7 2.7(6) . . . . ?
B11 B10 B12 C7 39.7(4) . . . . ?
B9 B10 B12 C7 -98.6(5) . . . . ?
B4 B10 B12 B9 37.5(4) . . . . ?
B5 B10 B12 B9 101.3(5) . . . . ?
B11 B10 B12 B9 138.3(5) . . . . ?
B4 B10 B12 B8 0.5(6) . . . . ?
B5 B10 B12 B8 64.3(6) . . . . ?
B11 B10 B12 B8 101.4(5) . . . . ?
B9 B10 B12 B8 -37.0(4) . . . . ?
B4 B10 B12 B11 -100.9(5) . . . . ?
B5 B10 B12 B11 -37.0(4) . . . . ?
B9 B10 B12 B11 -138.3(5) . . . . ?
C18 B13 B14 C17 -93.9(5) . . . . ?
B18 B13 B14 C17 -132.6(5) . . . . ?
B17 B13 B14 C17 -32.5(4) . . . . ?
C17 B13 B14 B18 132.6(5) . . . . ?
C18 B13 B14 B18 38.7(5) . . . . ?
B17 B13 B14 B18 100.1(6) . . . . ?
C17 B13 B14 B19 95.0(6) . . . . ?
C18 B13 B14 B19 1.1(7) . . . . ?
B18 B13 B14 B19 -37.6(5) . . . . ?
B17 B13 B14 B19 62.5(6) . . . . ?
C17 B13 B14 B15 33.4(5) . . . . ?
C18 B13 B14 B15 -60.5(6) . . . . ?
B18 B13 B14 B15 -99.2(6) . . . . ?
B17 B13 B14 B15 0.9(7) . . . . ?
B13 B14 B15 C17 -33.0(4) . . . . ?
B18 B14 B15 C17 -95.8(5) . . . . ?
B19 B14 B15 C17 -132.6(5) . . . . ?
C17 B14 B15 B19 132.6(5) . . . . ?
B13 B14 B15 B19 99.7(6) . . . . ?
B18 B14 B15 B19 36.8(5) . . . . ?
C17 B14 B15 B20 95.6(5) . . . . ?
B13 B14 B15 B20 62.6(6) . . . . ?
B18 B14 B15 B20 -0.2(6) . . . . ?
B19 B14 B15 B20 -37.0(5) . . . . ?
C17 B14 B15 B16 32.2(4) . . . . ?
B13 B14 B15 B16 -0.8(7) . . . . ?
B18 B14 B15 B16 -63.7(6) . . . . ?
B19 B14 B15 B16 -100.5(6) . . . . ?
B19 B15 B16 C17 -96.1(5) . . . . ?
B20 B15 B16 C17 -133.7(5) . . . . ?
B14 B15 B16 C17 -32.4(5) . . . . ?
C17 B15 B16 B21 96.5(5) . . . . ?
B19 B15 B16 B21 0.4(7) . . . . ?
B20 B15 B16 B21 -37.2(5) . . . . ?
B14 B15 B16 B21 64.1(6) . . . . ?
C17 B15 B16 B20 133.7(5) . . . . ?
B19 B15 B16 B20 37.6(5) . . . . ?
B14 B15 B16 B20 101.3(6) . . . . ?
C17 B15 B16 B17 32.8(4) . . . . ?
B19 B15 B16 B17 -63.2(6) . . . . ?
B20 B15 B16 B17 -100.9(5) . . . . ?
B14 B15 B16 B17 0.4(6) . . . . ?
B21 B16 B17 C17 -134.4(5) . . . . ?
B20 B16 B17 C17 -96.2(5) . . . . ?
B15 B16 B17 C17 -33.5(4) . . . . ?
C17 B16 B17 C18 94.2(5) . . . . ?
B21 B16 B17 C18 -40.1(4) . . . . ?
B20 B16 B17 C18 -2.0(6) . . . . ?
B15 B16 B17 C18 60.8(6) . . . . ?
C17 B16 B17 B21 134.4(5) . . . . ?
B20 B16 B17 B21 38.1(5) . . . . ?
B15 B16 B17 B21 100.9(5) . . . . ?
C17 B16 B17 B13 33.6(4) . . . . ?
B21 B16 B17 B13 -100.8(5) . . . . ?
B20 B16 B17 B13 -62.6(6) . . . . ?
B15 B16 B17 B13 0.1(6) . . . . ?
C17 B16 B17 Pd2 -105.3(6) . . . . ?
B21 B16 B17 Pd2 120.3(6) . . . . ?
B20 B16 B17 Pd2 158.4(5) . . . . ?
B15 B16 B17 Pd2 -138.8(5) . . . . ?
C18 B13 B17 C17 130.7(5) . . . . ?
B18 B13 B17 C17 97.3(5) . . . . ?
B14 B13 B17 C17 33.4(5) . . . . ?
C17 B13 B17 C18 -130.7(5) . . . . ?
B18 B13 B17 C18 -33.4(4) . . . . ?
B14 B13 B17 C18 -97.3(5) . . . . ?
C17 B13 B17 B21 -96.6(5) . . . . ?
C18 B13 B17 B21 34.1(4) . . . . ?
B18 B13 B17 B21 0.7(6) . . . . ?
B14 B13 B17 B21 -63.1(6) . . . . ?
C17 B13 B17 B16 -34.0(4) . . . . ?
C18 B13 B17 B16 96.6(5) . . . . ?
B18 B13 B17 B16 63.2(6) . . . . ?
B14 B13 B17 B16 -0.6(6) . . . . ?
C17 B13 B17 Pd2 113.8(4) . . . . ?
C18 B13 B17 Pd2 -115.6(4) . . . . ?
B18 B13 B17 Pd2 -148.9(4) . . . . ?
B14 B13 B17 Pd2 147.2(4) . . . . ?
C17 B13 B18 C18 94.0(5) . . . . ?
B14 B13 B18 C18 135.7(5) . . . . ?
B17 B13 B18 C18 32.9(4) . . . . ?
C17 B13 B18 B19 -3.0(7) . . . . ?
C18 B13 B18 B19 -97.0(6) . . . . ?
B14 B13 B18 B19 38.7(6) . . . . ?
B17 B13 B18 B19 -64.0(6) . . . . ?
C17 B13 B18 B22 60.9(6) . . . . ?
C18 B13 B18 B22 -33.1(5) . . . . ?
B14 B13 B18 B22 102.6(6) . . . . ?
B17 B13 B18 B22 -0.2(7) . . . . ?
C17 B13 B18 B14 -41.7(5) . . . . ?
C18 B13 B18 B14 -135.7(5) . . . . ?
B17 B13 B18 B14 -102.8(5) . . . . ?
C17 B14 B18 C18 1.5(6) . . . . ?
B13 B14 B18 C18 -38.2(5) . . . . ?
B19 B14 B18 C18 99.0(6) . . . . ?
B15 B14 B18 C18 62.4(6) . . . . ?
C17 B14 B18 B19 -97.4(6) . . . . ?
B13 B14 B18 B19 -137.2(6) . . . . ?
B15 B14 B18 B19 -36.5(5) . . . . ?
C17 B14 B18 B22 -60.9(6) . . . . ?
B13 B14 B18 B22 -100.6(6) . . . . ?
B19 B14 B18 B22 36.6(5) . . . . ?
B15 B14 B18 B22 0.0(6) . . . . ?
C17 B14 B18 B13 39.7(5) . . . . ?
B19 B14 B18 B13 137.2(6) . . . . ?
B15 B14 B18 B13 100.6(5) . . . . ?
C18 B18 B19 B15 -61.4(7) . . . . ?
B22 B18 B19 B15 -101.5(6) . . . . ?
B13 B18 B19 B15 0.0(8) . . . . ?
B14 B18 B19 B15 38.3(5) . . . . ?
C18 B18 B19 B22 40.2(5) . . . . ?
B13 B18 B19 B22 101.5(6) . . . . ?
B14 B18 B19 B22 139.8(6) . . . . ?
C18 B18 B19 B20 2.6(7) . . . . ?
B22 B18 B19 B20 -37.5(5) . . . . ?
B13 B18 B19 B20 64.0(7) . . . . ?
B14 B18 B19 B20 102.2(6) . . . . ?
C18 B18 B19 B14 -99.6(5) . . . . ?
B22 B18 B19 B14 -139.8(6) . . . . ?
B13 B18 B19 B14 -38.3(5) . . . . ?
C17 B15 B19 B18 2.9(7) . . . . ?
B20 B15 B19 B18 101.2(6) . . . . ?
B16 B15 B19 B18 63.7(7) . . . . ?
B14 B15 B19 B18 -37.6(5) . . . . ?
C17 B15 B19 B22 -60.8(7) . . . . ?
B20 B15 B19 B22 37.4(5) . . . . ?
B16 B15 B19 B22 0.0(7) . . . . ?
B14 B15 B19 B22 -101.4(6) . . . . ?
C17 B15 B19 B20 -98.3(5) . . . . ?
B16 B15 B19 B20 -37.5(5) . . . . ?
B14 B15 B19 B20 -138.8(5) . . . . ?
C17 B15 B19 B14 40.5(5) . . . . ?
B20 B15 B19 B14 138.8(5) . . . . ?
B16 B15 B19 B14 101.3(5) . . . . ?
C17 B14 B19 B18 97.7(5) . . . . ?
B13 B14 B19 B18 37.9(5) . . . . ?
B15 B14 B19 B18 138.0(6) . . . . ?
C17 B14 B19 B15 -40.2(4) . . . . ?
B13 B14 B19 B15 -100.0(6) . . . . ?
B18 B14 B19 B15 -138.0(6) . . . . ?
C17 B14 B19 B22 61.6(7) . . . . ?
B13 B14 B19 B22 1.8(7) . . . . ?
B18 B14 B19 B22 -36.2(5) . . . . ?
B15 B14 B19 B22 101.8(6) . . . . ?
C17 B14 B19 B20 -2.9(7) . . . . ?
B13 B14 B19 B20 -62.7(7) . . . . ?
B18 B14 B19 B20 -100.6(6) . . . . ?
B15 B14 B19 B20 37.4(5) . . . . ?
B18 B19 B20 B15 -101.3(6) . . . . ?
B22 B19 B20 B15 -138.6(5) . . . . ?
B14 B19 B20 B15 -37.7(5) . . . . ?
B18 B19 B20 B16 -63.4(7) . . . . ?
B15 B19 B20 B16 37.9(5) . . . . ?
B22 B19 B20 B16 -100.7(5) . . . . ?
B14 B19 B20 B16 0.2(7) . . . . ?
B18 B19 B20 B22 37.3(5) . . . . ?
B15 B19 B20 B22 138.6(5) . . . . ?
B14 B19 B20 B22 100.9(6) . . . . ?
B18 B19 B20 B21 -0.1(7) . . . . ?
B15 B19 B20 B21 101.3(5) . . . . ?
B22 B19 B20 B21 -37.4(5) . . . . ?
B14 B19 B20 B21 63.5(7) . . . . ?
C17 B15 B20 B19 98.6(5) . . . . ?
B16 B15 B20 B19 137.9(5) . . . . ?
B14 B15 B20 B19 37.1(5) . . . . ?
C17 B15 B20 B16 -39.4(5) . . . . ?
B19 B15 B20 B16 -137.9(5) . . . . ?
B14 B15 B20 B16 -100.9(5) . . . . ?
C17 B15 B20 B22 61.8(6) . . . . ?
B19 B15 B20 B22 -36.7(5) . . . . ?
B16 B15 B20 B22 101.2(5) . . . . ?
B14 B15 B20 B22 0.3(6) . . . . ?
C17 B15 B20 B21 -2.2(7) . . . . ?
B19 B15 B20 B21 -100.8(6) . . . . ?
B16 B15 B20 B21 37.2(5) . . . . ?
B14 B15 B20 B21 -63.7(6) . . . . ?
C17 B16 B20 B19 2.6(6) . . . . ?
B21 B16 B20 B19 101.1(6) . . . . ?
B17 B16 B20 B19 62.9(6) . . . . ?
B15 B16 B20 B19 -37.4(5) . . . . ?
C17 B16 B20 B15 40.0(4) . . . . ?
B21 B16 B20 B15 138.5(5) . . . . ?
B17 B16 B20 B15 100.3(5) . . . . ?
C17 B16 B20 B22 -60.5(6) . . . . ?
B21 B16 B20 B22 38.0(5) . . . . ?
B17 B16 B20 B22 -0.2(7) . . . . ?
B15 B16 B20 B22 -100.5(6) . . . . ?
C17 B16 B20 B21 -98.5(5) . . . . ?
B17 B16 B20 B21 -38.2(5) . . . . ?
B15 B16 B20 B21 -138.5(5) . . . . ?
C17 B16 B21 C18 0.6(5) . . . . ?
B20 B16 B21 C18 -98.2(5) . . . . ?
B17 B16 B21 C18 39.2(4) . . . . ?
B15 B16 B21 C18 -61.4(5) . . . . ?
C17 B16 B21 B20 98.8(5) . . . . ?
B17 B16 B21 B20 137.4(5) . . . . ?
B15 B16 B21 B20 36.8(5) . . . . ?
C17 B16 B21 B17 -38.6(4) . . . . ?
B20 B16 B21 B17 -137.4(5) . . . . ?
B15 B16 B21 B17 -100.6(5) . . . . ?
C17 B16 B21 B22 61.3(6) . . . . ?
B20 B16 B21 B22 -37.5(5) . . . . ?
B17 B16 B21 B22 100.0(5) . . . . ?
B15 B16 B21 B22 -0.7(6) . . . . ?
B19 B20 B21 C18 -2.5(6) . . . . ?
B15 B20 B21 C18 60.7(6) . . . . ?
B16 B20 B21 C18 98.3(5) . . . . ?
B22 B20 B21 C18 -39.5(5) . . . . ?
B19 B20 B21 B16 -100.7(6) . . . . ?
B15 B20 B21 B16 -37.6(5) . . . . ?
B22 B20 B21 B16 -137.8(6) . . . . ?
B19 B20 B21 B17 -62.6(6) . . . . ?
B15 B20 B21 B17 0.6(7) . . . . ?
B16 B20 B21 B17 38.1(5) . . . . ?
B22 B20 B21 B17 -99.6(5) . . . . ?
B19 B20 B21 B22 37.0(5) . . . . ?
B15 B20 B21 B22 100.2(6) . . . . ?
B16 B20 B21 B22 137.8(6) . . . . ?
C17 B17 B21 C18 -94.1(5) . . . . ?
B16 B17 B21 C18 -133.5(5) . . . . ?
B13 B17 B21 C18 -33.7(4) . . . . ?
Pd2 B17 B21 C18 107.3(5) . . . . ?
C17 B17 B21 B16 39.3(4) . . . . ?
C18 B17 B21 B16 133.5(5) . . . . ?
B13 B17 B21 B16 99.8(5) . . . . ?
Pd2 B17 B21 B16 -119.2(6) . . . . ?
C17 B17 B21 B20 1.4(6) . . . . ?
C18 B17 B21 B20 95.5(5) . . . . ?
B16 B17 B21 B20 -38.0(5) . . . . ?
B13 B17 B21 B20 61.9(6) . . . . ?
Pd2 B17 B21 B20 -157.2(5) . . . . ?
C17 B17 B21 B22 -61.5(6) . . . . ?
C18 B17 B21 B22 32.7(4) . . . . ?
B16 B17 B21 B22 -100.8(5) . . . . ?
B13 B17 B21 B22 -1.0(6) . . . . ?
Pd2 B17 B21 B22 140.0(5) . . . . ?
B19 B18 B22 C18 133.6(5) . . . . ?
B13 B18 B22 C18 32.8(4) . . . . ?
B14 B18 B22 C18 96.7(5) . . . . ?
C18 B18 B22 B19 -133.6(5) . . . . ?
B13 B18 B22 B19 -100.8(6) . . . . ?
B14 B18 B22 B19 -36.9(5) . . . . ?
C18 B18 B22 B20 -96.6(5) . . . . ?
B19 B18 B22 B20 37.0(5) . . . . ?
B13 B18 B22 B20 -63.7(6) . . . . ?
B14 B18 B22 B20 0.2(6) . . . . ?
C18 B18 B22 B21 -33.3(4) . . . . ?
B19 B18 B22 B21 100.3(6) . . . . ?
B13 B18 B22 B21 -0.5(7) . . . . ?
B14 B18 B22 B21 63.4(6) . . . . ?
B18 B19 B22 C18 -39.9(5) . . . . ?
B15 B19 B22 C18 61.2(7) . . . . ?
B20 B19 B22 C18 98.5(5) . . . . ?
B14 B19 B22 C18 -3.8(7) . . . . ?
B15 B19 B22 B18 101.1(6) . . . . ?
B20 B19 B22 B18 138.4(5) . . . . ?
B14 B19 B22 B18 36.0(5) . . . . ?
B18 B19 B22 B20 -138.4(5) . . . . ?
B15 B19 B22 B20 -37.3(5) . . . . ?
B14 B19 B22 B20 -102.4(6) . . . . ?
B18 B19 B22 B21 -101.4(6) . . . . ?
B15 B19 B22 B21 -0.4(7) . . . . ?
B20 B19 B22 B21 37.0(5) . . . . ?
B14 B19 B22 B21 -65.4(7) . . . . ?
B19 B20 B22 C18 -98.6(6) . . . . ?
B15 B20 B22 C18 -61.9(6) . . . . ?
B16 B20 B22 C18 2.3(7) . . . . ?
B21 B20 B22 C18 39.9(5) . . . . ?
B19 B20 B22 B18 -37.0(5) . . . . ?
B15 B20 B22 B18 -0.3(6) . . . . ?
B16 B20 B22 B18 63.9(6) . . . . ?
B21 B20 B22 B18 101.5(5) . . . . ?
B15 B20 B22 B19 36.7(5) . . . . ?
B16 B20 B22 B19 100.9(6) . . . . ?
B21 B20 B22 B19 138.5(6) . . . . ?
B19 B20 B22 B21 -138.5(6) . . . . ?
B15 B20 B22 B21 -101.8(5) . . . . ?
B16 B20 B22 B21 -37.7(5) . . . . ?
B16 B21 B22 C18 -95.9(5) . . . . ?
B20 B21 B22 C18 -133.5(5) . . . . ?
B17 B21 B22 C18 -32.4(4) . . . . ?
C18 B21 B22 B18 33.3(5) . . . . ?
B16 B21 B22 B18 -62.6(6) . . . . ?
B20 B21 B22 B18 -100.2(6) . . . . ?
B17 B21 B22 B18 0.9(7) . . . . ?
C18 B21 B22 B19 96.5(6) . . . . ?
B16 B21 B22 B19 0.6(7) . . . . ?
B20 B21 B22 B19 -37.0(5) . . . . ?
B17 B21 B22 B19 64.1(6) . . . . ?
C18 B21 B22 B20 133.5(5) . . . . ?
B16 B21 B22 B20 37.6(5) . . . . ?
B17 B21 B22 B20 101.1(5) . . . . ?
C34 B23 B24 C33 -92.4(5) . . . . ?
B28 B23 B24 C33 -132.7(6) . . . . ?
B27 B23 B24 C33 -32.1(4) . . . . ?
C34 B23 B24 B29 3.3(6) . . . . ?
C33 B23 B24 B29 95.7(6) . . . . ?
B28 B23 B24 B29 -37.0(5) . . . . ?
B27 B23 B24 B29 63.6(6) . . . . ?
C34 B23 B24 B28 40.3(5) . . . . ?
C33 B23 B24 B28 132.7(6) . . . . ?
B27 B23 B24 B28 100.6(5) . . . . ?
C34 B23 B24 B25 -60.0(6) . . . . ?
C33 B23 B24 B25 32.4(5) . . . . ?
B28 B23 B24 B25 -100.3(6) . . . . ?
B27 B23 B24 B25 0.3(7) . . . . ?
B23 B24 B25 C33 -32.7(5) . . . . ?
B29 B24 B25 C33 -132.9(6) . . . . ?
B28 B24 B25 C33 -95.8(5) . . . . ?
C33 B24 B25 B30 95.3(6) . . . . ?
B23 B24 B25 B30 62.7(7) . . . . ?
B29 B24 B25 B30 -37.6(6) . . . . ?
B28 B24 B25 B30 -0.4(7) . . . . ?
C33 B24 B25 B29 132.9(6) . . . . ?
B23 B24 B25 B29 100.3(6) . . . . ?
B28 B24 B25 B29 37.2(5) . . . . ?
C33 B24 B25 B26 32.8(5) . . . . ?
B23 B24 B25 B26 0.2(7) . . . . ?
B29 B24 B25 B26 -100.1(6) . . . . ?
B28 B24 B25 B26 -62.9(7) . . . . ?
B30 B25 B26 C33 -134.6(5) . . . . ?
B29 B25 B26 C33 -96.8(6) . . . . ?
B24 B25 B26 C33 -33.6(5) . . . . ?
C33 B25 B26 B31 96.8(5) . . . . ?
B30 B25 B26 B31 -37.7(5) . . . . ?
B29 B25 B26 B31 0.1(7) . . . . ?
B24 B25 B26 B31 63.2(7) . . . . ?
C33 B25 B26 B30 134.6(5) . . . . ?
B29 B25 B26 B30 37.8(5) . . . . ?
B24 B25 B26 B30 100.9(6) . . . . ?
C33 B25 B26 B27 33.1(4) . . . . ?
B30 B25 B26 B27 -101.5(6) . . . . ?
B29 B25 B26 B27 -63.7(7) . . . . ?
B24 B25 B26 B27 -0.5(7) . . . . ?
C33 B26 B27 C34 94.9(5) . . . . ?
B31 B26 B27 C34 -39.2(5) . . . . ?
B30 B26 B27 C34 -0.6(7) . . . . ?
B25 B26 B27 C34 61.8(6) . . . . ?
B31 B26 B27 C33 -134.1(5) . . . . ?
B30 B26 B27 C33 -95.6(6) . . . . ?
B25 B26 B27 C33 -33.1(5) . . . . ?
C33 B26 B27 B31 134.1(5) . . . . ?
B30 B26 B27 B31 38.5(5) . . . . ?
B25 B26 B27 B31 101.0(6) . . . . ?
C33 B26 B27 B23 33.8(4) . . . . ?
B31 B26 B27 B23 -100.3(5) . . . . ?
B30 B26 B27 B23 -61.8(7) . . . . ?
B25 B26 B27 B23 0.7(7) . . . . ?
C33 B26 B27 Pd3 -103.5(6) . . . . ?
B31 B26 B27 Pd3 122.4(6) . . . . ?
B30 B26 B27 Pd3 160.9(5) . . . . ?
B25 B26 B27 Pd3 -136.6(5) . . . . ?
C33 B23 B27 C34 -130.6(5) . . . . ?
B28 B23 B27 C34 -33.9(4) . . . . ?
B24 B23 B27 C34 -97.4(5) . . . . ?
C34 B23 B27 C33 130.6(5) . . . . ?
B28 B23 B27 C33 96.7(5) . . . . ?
B24 B23 B27 C33 33.2(5) . . . . ?
C34 B23 B27 B26 96.8(5) . . . . ?
C33 B23 B27 B26 -33.8(5) . . . . ?
B28 B23 B27 B26 62.9(6) . . . . ?
B24 B23 B27 B26 -0.6(6) . . . . ?
C34 B23 B27 B31 33.7(4) . . . . ?
C33 B23 B27 B31 -96.9(5) . . . . ?
B28 B23 B27 B31 -0.2(6) . . . . ?
B24 B23 B27 B31 -63.7(6) . . . . ?
C34 B23 B27 Pd3 -115.8(4) . . . . ?
C33 B23 B27 Pd3 113.6(4) . . . . ?
B28 B23 B27 Pd3 -149.7(4) . . . . ?
B24 B23 B27 Pd3 146.8(4) . . . . ?
C33 B23 B28 C34 92.7(5) . . . . ?
B24 B23 B28 C34 133.9(5) . . . . ?
B27 B23 B28 C34 33.0(4) . . . . ?
C34 B23 B28 B29 -96.3(6) . . . . ?
C33 B23 B28 B29 -3.5(7) . . . . ?
B24 B23 B28 B29 37.6(6) . . . . ?
B27 B23 B28 B29 -63.2(7) . . . . ?
C34 B23 B28 B24 -133.9(5) . . . . ?
C33 B23 B28 B24 -41.1(5) . . . . ?
B27 B23 B28 B24 -100.8(5) . . . . ?
C34 B23 B28 B32 -32.2(5) . . . . ?
C33 B23 B28 B32 60.5(6) . . . . ?
B24 B23 B28 B32 101.6(6) . . . . ?
B27 B23 B28 B32 0.8(7) . . . . ?
C33 B24 B28 C34 1.2(7) . . . . ?
B23 B24 B28 C34 -39.1(5) . . . . ?
B29 B24 B28 C34 99.0(6) . . . . ?
B25 B24 B28 C34 61.5(6) . . . . ?
C33 B24 B28 B29 -97.8(6) . . . . ?
B23 B24 B28 B29 -138.1(6) . . . . ?
B25 B24 B28 B29 -37.5(5) . . . . ?
C33 B24 B28 B23 40.3(5) . . . . ?
B29 B24 B28 B23 138.1(6) . . . . ?
B25 B24 B28 B23 100.7(5) . . . . ?
C33 B24 B28 B32 -59.9(6) . . . . ?
B23 B24 B28 B32 -100.3(5) . . . . ?
B29 B24 B28 B32 37.8(5) . . . . ?
B25 B24 B28 B32 0.4(7) . . . . ?
C34 B28 B29 B24 -98.2(5) . . . . ?
B23 B28 B29 B24 -37.5(5) . . . . ?
B32 B28 B29 B24 -138.1(6) . . . . ?
C34 B28 B29 B25 -60.4(7) . . . . ?
B23 B28 B29 B25 0.2(8) . . . . ?
B24 B28 B29 B25 37.7(6) . . . . ?
B32 B28 B29 B25 -100.4(7) . . . . ?
C34 B28 B29 B32 39.9(5) . . . . ?
B23 B28 B29 B32 100.6(6) . . . . ?
B24 B28 B29 B32 138.1(6) . . . . ?
C34 B28 B29 B30 2.0(7) . . . . ?
B23 B28 B29 B30 62.7(7) . . . . ?
B24 B28 B29 B30 100.2(6) . . . . ?
B32 B28 B29 B30 -37.9(5) . . . . ?
C33 B24 B29 B28 98.3(5) . . . . ?
B23 B24 B29 B28 37.2(5) . . . . ?
B25 B24 B29 B28 138.0(6) . . . . ?
C33 B24 B29 B25 -39.7(5) . . . . ?
B23 B24 B29 B25 -100.8(6) . . . . ?
B28 B24 B29 B25 -138.0(6) . . . . ?
C33 B24 B29 B32 60.6(7) . . . . ?
B23 B24 B29 B32 -0.5(7) . . . . ?
B28 B24 B29 B32 -37.7(5) . . . . ?
B25 B24 B29 B32 100.3(6) . . . . ?
C33 B24 B29 B30 -3.1(7) . . . . ?
B23 B24 B29 B30 -64.2(7) . . . . ?
B28 B24 B29 B30 -101.4(6) . . . . ?
B25 B24 B29 B30 36.6(5) . . . . ?
C33 B25 B29 B28 3.2(8) . . . . ?
B30 B25 B29 B28 100.7(7) . . . . ?
B24 B25 B29 B28 -37.8(6) . . . . ?
B26 B25 B29 B28 63.7(8) . . . . ?
C33 B25 B29 B24 41.0(5) . . . . ?
B30 B25 B29 B24 138.4(6) . . . . ?
B26 B25 B29 B24 101.4(6) . . . . ?
C33 B25 B29 B32 -60.5(7) . . . . ?
B30 B25 B29 B32 37.0(5) . . . . ?
B24 B25 B29 B32 -101.5(6) . . . . ?
B26 B25 B29 B32 -0.1(8) . . . . ?
C33 B25 B29 B30 -97.5(6) . . . . ?
B24 B25 B29 B30 -138.4(6) . . . . ?
B26 B25 B29 B30 -37.0(5) . . . . ?
C33 B26 B30 B25 38.7(5) . . . . ?
B31 B26 B30 B25 138.0(6) . . . . ?
B27 B26 B30 B25 99.5(6) . . . . ?
C33 B26 B30 B31 -99.3(5) . . . . ?
B27 B26 B30 B31 -38.5(5) . . . . ?
B25 B26 B30 B31 -138.0(6) . . . . ?
C33 B26 B30 B29 0.6(7) . . . . ?
B31 B26 B30 B29 99.9(6) . . . . ?
B27 B26 B30 B29 61.4(7) . . . . ?
B25 B26 B30 B29 -38.1(5) . . . . ?
C33 B26 B30 B32 -62.9(7) . . . . ?
B31 B26 B30 B32 36.4(6) . . . . ?
B27 B26 B30 B32 -2.1(8) . . . . ?
B25 B26 B30 B32 -101.6(7) . . . . ?
C33 B25 B30 B26 -38.4(5) . . . . ?
B29 B25 B30 B26 -138.0(6) . . . . ?
B24 B25 B30 B26 -100.8(6) . . . . ?
C33 B25 B30 B31 -0.8(7) . . . . ?
B29 B25 B30 B31 -100.4(6) . . . . ?
B24 B25 B30 B31 -63.2(7) . . . . ?
B26 B25 B30 B31 37.6(5) . . . . ?
C33 B25 B30 B29 99.6(6) . . . . ?
B24 B25 B30 B29 37.2(5) . . . . ?
B26 B25 B30 B29 138.0(6) . . . . ?
C33 B25 B30 B32 62.7(7) . . . . ?
B29 B25 B30 B32 -36.9(5) . . . . ?
B24 B25 B30 B32 0.3(7) . . . . ?
B26 B25 B30 B32 101.1(6) . . . . ?
B28 B29 B30 B26 -62.0(7) . . . . ?
B24 B29 B30 B26 1.7(8) . . . . ?
B25 B29 B30 B26 38.8(5) . . . . ?
B32 B29 B30 B26 -100.0(6) . . . . ?
B28 B29 B30 B25 -100.8(6) . . . . ?
B24 B29 B30 B25 -37.1(5) . . . . ?
B32 B29 B30 B25 -138.8(6) . . . . ?
B28 B29 B30 B31 1.2(8) . . . . ?
B24 B29 B30 B31 64.9(7) . . . . ?
B25 B29 B30 B31 102.1(6) . . . . ?
B32 B29 B30 B31 -36.7(5) . . . . ?
B28 B29 B30 B32 37.9(5) . . . . ?
B24 B29 B30 B32 101.6(6) . . . . ?
B25 B29 B30 B32 138.8(6) . . . . ?
C33 B26 B31 C34 -0.8(6) . . . . ?
B30 B26 B31 C34 -98.9(6) . . . . ?
B27 B26 B31 C34 38.3(4) . . . . ?
B25 B26 B31 C34 -61.8(6) . . . . ?
C33 B26 B31 B27 -39.2(4) . . . . ?
B30 B26 B31 B27 -137.2(6) . . . . ?
B25 B26 B31 B27 -100.1(6) . . . . ?
C33 B26 B31 B30 98.1(6) . . . . ?
B27 B26 B31 B30 137.2(6) . . . . ?
B25 B26 B31 B30 37.1(5) . . . . ?
C33 B26 B31 B32 60.9(6) . . . . ?
B30 B26 B31 B32 -37.1(5) . . . . ?
B27 B26 B31 B32 100.1(5) . . . . ?
B25 B26 B31 B32 0.0(7) . . . . ?
C33 B27 B31 C34 -95.3(5) . . . . ?
B26 B27 B31 C34 -134.9(5) . . . . ?
B23 B27 B31 C34 -33.3(4) . . . . ?
Pd3 B27 B31 C34 105.6(6) . . . . ?
C34 B27 B31 B26 134.9(5) . . . . ?
C33 B27 B31 B26 39.7(5) . . . . ?
B23 B27 B31 B26 101.7(5) . . . . ?
Pd3 B27 B31 B26 -119.5(6) . . . . ?
C34 B27 B31 B30 97.0(6) . . . . ?
C33 B27 B31 B30 1.7(6) . . . . ?
B26 B27 B31 B30 -38.0(5) . . . . ?
B23 B27 B31 B30 63.7(6) . . . . ?
Pd3 B27 B31 B30 -157.4(5) . . . . ?
C34 B27 B31 B32 32.8(5) . . . . ?
C33 B27 B31 B32 -62.5(6) . . . . ?
B26 B27 B31 B32 -102.2(6) . . . . ?
B23 B27 B31 B32 -0.5(6) . . . . ?
Pd3 B27 B31 B32 138.4(5) . . . . ?
B26 B30 B31 C34 98.6(5) . . . . ?
B25 B30 B31 C34 60.0(7) . . . . ?
B29 B30 B31 C34 -4.0(7) . . . . ?
B32 B30 B31 C34 -40.6(5) . . . . ?
B25 B30 B31 B26 -38.6(5) . . . . ?
B29 B30 B31 B26 -102.6(6) . . . . ?
B32 B30 B31 B26 -139.2(6) . . . . ?
B26 B30 B31 B27 38.0(5) . . . . ?
B25 B30 B31 B27 -0.6(7) . . . . ?
B29 B30 B31 B27 -64.5(7) . . . . ?
B32 B30 B31 B27 -101.2(5) . . . . ?
B26 B30 B31 B32 139.2(6) . . . . ?
B25 B30 B31 B32 100.6(6) . . . . ?
B29 B30 B31 B32 36.6(5) . . . . ?
B26 B31 B32 C34 -96.0(5) . . . . ?
B27 B31 B32 C34 -32.4(4) . . . . ?
B30 B31 B32 C34 -132.7(6) . . . . ?
C34 B31 B32 B28 33.4(5) . . . . ?
B26 B31 B32 B28 -62.6(6) . . . . ?
B27 B31 B32 B28 1.0(7) . . . . ?
B30 B31 B32 B28 -99.4(6) . . . . ?
C34 B31 B32 B29 96.0(6) . . . . ?
B26 B31 B32 B29 0.0(7) . . . . ?
B27 B31 B32 B29 63.6(6) . . . . ?
B30 B31 B32 B29 -36.7(5) . . . . ?
C34 B31 B32 B30 132.7(6) . . . . ?
B26 B31 B32 B30 36.7(5) . . . . ?
B27 B31 B32 B30 100.3(6) . . . . ?
B29 B28 B32 C34 133.3(5) . . . . ?
B23 B28 B32 C34 32.0(4) . . . . ?
B24 B28 B32 C34 95.6(5) . . . . ?
C34 B28 B32 B31 -33.1(5) . . . . ?
B29 B28 B32 B31 100.2(6) . . . . ?
B23 B28 B32 B31 -1.1(7) . . . . ?
B24 B28 B32 B31 62.4(6) . . . . ?
C34 B28 B32 B29 -133.3(5) . . . . ?
B23 B28 B32 B29 -101.3(6) . . . . ?
B24 B28 B32 B29 -37.7(5) . . . . ?
C34 B28 B32 B30 -95.8(5) . . . . ?
B29 B28 B32 B30 37.5(5) . . . . ?
B23 B28 B32 B30 -63.7(6) . . . . ?
B24 B28 B32 B30 -0.2(7) . . . . ?
B28 B29 B32 C34 -40.2(5) . . . . ?
B24 B29 B32 C34 -2.5(7) . . . . ?
B25 B29 B32 C34 61.2(7) . . . . ?
B30 B29 B32 C34 97.6(6) . . . . ?
B28 B29 B32 B31 -101.3(5) . . . . ?
B24 B29 B32 B31 -63.6(7) . . . . ?
B25 B29 B32 B31 0.0(7) . . . . ?
B30 B29 B32 B31 36.4(5) . . . . ?
B24 B29 B32 B28 37.7(5) . . . . ?
B25 B29 B32 B28 101.4(6) . . . . ?
B30 B29 B32 B28 137.7(6) . . . . ?
B28 B29 B32 B30 -137.7(6) . . . . ?
B24 B29 B32 B30 -100.1(6) . . . . ?
B25 B29 B32 B30 -36.4(5) . . . . ?
B26 B30 B32 C34 3.8(8) . . . . ?
B25 B30 B32 C34 -61.6(7) . . . . ?
B31 B30 B32 C34 40.2(5) . . . . ?
B29 B30 B32 C34 -98.8(6) . . . . ?
B26 B30 B32 B31 -36.3(5) . . . . ?
B25 B30 B32 B31 -101.8(6) . . . . ?
B29 B30 B32 B31 -138.9(6) . . . . ?
B26 B30 B32 B28 65.4(7) . . . . ?
B25 B30 B32 B28 -0.1(7) . . . . ?
B31 B30 B32 B28 101.7(5) . . . . ?
B29 B30 B32 B28 -37.2(5) . . . . ?
B26 B30 B32 B29 102.6(7) . . . . ?
B25 B30 B32 B29 37.1(6) . . . . ?
B31 B30 B32 B29 138.9(6) . . . . ?
C3 N1 C2 C1 177.5(6) . . . . ?
C3 N1 C2 S1 -2.1(9) . . . . ?
B2 C1 C2 N1 -111.8(6) . . . . ?
B4 C1 C2 N1 39.6(8) . . . . ?
B6 C1 C2 N1 179.0(5) . . . . ?
B3 C1 C2 N1 -37.9(8) . . . . ?
B5 C1 C2 N1 112.0(6) . . . . ?
B2 C1 C2 S1 67.8(6) . . . . ?
B4 C1 C2 S1 -140.8(5) . . . . ?
B6 C1 C2 S1 -1.4(6) . . . . ?
B3 C1 C2 S1 141.7(5) . . . . ?
B5 C1 C2 S1 -68.4(6) . . . . ?
Pd1 S1 C2 N1 165.8(5) . . . . ?
Pd1 S1 C2 C1 -13.7(5) . . . . ?
C2 N1 C3 C4 36.6(10) . . . . ?
C2 N1 C3 C9 -143.3(6) . . . . ?
C9 C3 C4 C5 -0.7(10) . . . . ?
N1 C3 C4 C5 179.4(6) . . . . ?
C3 C4 C5 C6 0.9(10) . . . . ?
C4 C5 C6 C8 -0.7(11) . . . . ?
C5 C6 C8 C9 0.2(12) . . . . ?
C6 C8 C9 C3 0.0(12) . . . . ?
C4 C3 C9 C8 0.2(11) . . . . ?
N1 C3 C9 C8 -179.9(7) . . . . ?
C11 N2 C10 C7 -178.4(5) . . . . ?
C11 N2 C10 S2 2.4(8) . . . . ?
B2 C7 C10 N2 108.9(5) . . . . ?
B6 C7 C10 N2 178.4(5) . . . . ?
B12 C7 C10 N2 -39.6(7) . . . . ?
B11 C7 C10 N2 -112.6(5) . . . . ?
B8 C7 C10 N2 36.8(7) . . . . ?
B2 C7 C10 S2 -71.8(5) . . . . ?
B6 C7 C10 S2 -2.3(5) . . . . ?
B12 C7 C10 S2 139.8(4) . . . . ?
B11 C7 C10 S2 66.8(5) . . . . ?
B8 C7 C10 S2 -143.9(4) . . . . ?
Pd1 S2 C10 N2 -162.2(4) . . . . ?
Pd2 S2 C10 N2 94.3(5) . . . . ?
Pd1 S2 C10 C7 18.6(4) . . . . ?
Pd2 S2 C10 C7 -84.9(4) . . . . ?
C10 N2 C11 C16 -131.7(6) . . . . ?
C10 N2 C11 C12 52.8(8) . . . . ?
C16 C11 C12 C13 2.7(9) . . . . ?
N2 C11 C12 C13 178.2(6) . . . . ?
C11 C12 C13 C14 -0.2(10) . . . . ?
C12 C13 C14 C15 -1.2(11) . . . . ?
C13 C14 C15 C16 0.2(11) . . . . ?
C12 C11 C16 C15 -3.7(9) . . . . ?
N2 C11 C16 C15 -179.4(6) . . . . ?
C14 C15 C16 C11 2.3(10) . . . . ?
C18 B13 C17 C19 -140.8(5) . . . . ?
B18 B13 C17 C19 158.3(5) . . . . ?
B14 B13 C17 C19 116.8(6) . . . . ?
B17 B13 C17 C19 -99.7(5) . . . . ?
C18 B13 C17 B17 -41.1(4) . . . . ?
B18 B13 C17 B17 -102.0(5) . . . . ?
B14 B13 C17 B17 -143.5(5) . . . . ?
C18 B13 C17 B16 -3.0(6) . . . . ?
B18 B13 C17 B16 -64.0(6) . . . . ?
B14 B13 C17 B16 -105.5(5) . . . . ?
B17 B13 C17 B16 38.0(5) . . . . ?
C18 B13 C17 B15 66.1(5) . . . . ?
B18 B13 C17 B15 5.1(6) . . . . ?
B14 B13 C17 B15 -36.3(5) . . . . ?
B17 B13 C17 B15 107.2(5) . . . . ?
C18 B13 C17 B14 102.4(5) . . . . ?
B18 B13 C17 B14 41.5(5) . . . . ?
B17 B13 C17 B14 143.5(5) . . . . ?
C18 B17 C17 C19 152.6(5) . . . . ?
B21 B17 C17 C19 -146.5(5) . . . . ?
B16 B17 C17 C19 -107.0(5) . . . . ?
B13 B17 C17 C19 111.6(5) . . . . ?
Pd2 B17 C17 C19 14.9(7) . . . . ?
C18 B17 C17 B13 41.0(4) . . . . ?
B21 B17 C17 B13 101.9(5) . . . . ?
B16 B17 C17 B13 141.4(5) . . . . ?
Pd2 B17 C17 B13 -96.6(5) . . . . ?
C18 B17 C17 B16 -100.4(5) . . . . ?
B21 B17 C17 B16 -39.5(4) . . . . ?
B13 B17 C17 B16 -141.4(5) . . . . ?
Pd2 B17 C17 B16 122.0(5) . . . . ?
C18 B17 C17 B15 -63.9(6) . . . . ?
B21 B17 C17 B15 -3.0(6) . . . . ?
B16 B17 C17 B15 36.5(5) . . . . ?
B13 B17 C17 B15 -104.9(5) . . . . ?
Pd2 B17 C17 B15 158.5(4) . . . . ?
C18 B17 C17 B14 5.7(6) . . . . ?
B21 B17 C17 B14 66.6(6) . . . . ?
B16 B17 C17 B14 106.1(5) . . . . ?
B13 B17 C17 B14 -35.3(5) . . . . ?
Pd2 B17 C17 B14 -132.0(5) . . . . ?
B21 B16 C17 C19 141.0(5) . . . . ?
B20 B16 C17 C19 -156.6(5) . . . . ?
B17 B16 C17 C19 101.1(5) . . . . ?
B15 B16 C17 C19 -116.5(5) . . . . ?
B21 B16 C17 B13 1.6(6) . . . . ?
B20 B16 C17 B13 64.1(6) . . . . ?
B17 B16 C17 B13 -38.3(4) . . . . ?
B15 B16 C17 B13 104.1(5) . . . . ?
B21 B16 C17 B17 39.9(4) . . . . ?
B20 B16 C17 B17 102.3(5) . . . . ?
B15 B16 C17 B17 142.4(5) . . . . ?
B21 B16 C17 B15 -102.5(5) . . . . ?
B20 B16 C17 B15 -40.1(4) . . . . ?
B17 B16 C17 B15 -142.4(5) . . . . ?
B21 B16 C17 B14 -67.2(6) . . . . ?
B20 B16 C17 B14 -4.7(6) . . . . ?
B17 B16 C17 B14 -107.1(5) . . . . ?
B15 B16 C17 B14 35.3(5) . . . . ?
B19 B15 C17 C19 -156.4(6) . . . . ?
B20 B15 C17 C19 141.3(6) . . . . ?
B16 B15 C17 C19 101.2(6) . . . . ?
B14 B15 C17 C19 -115.2(6) . . . . ?
B19 B15 C17 B13 -5.1(7) . . . . ?
B20 B15 C17 B13 -67.3(6) . . . . ?
B16 B15 C17 B13 -107.5(5) . . . . ?
B14 B15 C17 B13 36.1(5) . . . . ?
B19 B15 C17 B17 65.6(6) . . . . ?
B20 B15 C17 B17 3.3(7) . . . . ?
B16 B15 C17 B17 -36.8(5) . . . . ?
B14 B15 C17 B17 106.7(5) . . . . ?
B19 B15 C17 B16 102.4(6) . . . . ?
B20 B15 C17 B16 40.2(5) . . . . ?
B14 B15 C17 B16 143.6(5) . . . . ?
B19 B15 C17 B14 -41.2(5) . . . . ?
B20 B15 C17 B14 -103.4(6) . . . . ?
B16 B15 C17 B14 -143.6(5) . . . . ?
B13 B14 C17 C19 -105.1(6) . . . . ?
B18 B14 C17 C19 -146.0(6) . . . . ?
B19 B14 C17 C19 153.0(5) . . . . ?
B15 B14 C17 C19 112.9(6) . . . . ?
B18 B14 C17 B13 -40.9(5) . . . . ?
B19 B14 C17 B13 -101.9(5) . . . . ?
B15 B14 C17 B13 -142.0(5) . . . . ?
B13 B14 C17 B17 36.2(5) . . . . ?
B18 B14 C17 B17 -4.7(7) . . . . ?
B19 B14 C17 B17 -65.8(6) . . . . ?
B15 B14 C17 B17 -105.9(5) . . . . ?
B13 B14 C17 B16 106.7(5) . . . . ?
B18 B14 C17 B16 65.8(6) . . . . ?
B19 B14 C17 B16 4.8(6) . . . . ?
B15 B14 C17 B16 -35.3(5) . . . . ?
B13 B14 C17 B15 142.0(5) . . . . ?
B18 B14 C17 B15 101.2(6) . . . . ?
B19 B14 C17 B15 40.1(5) . . . . ?
C17 B17 C18 C26 -148.3(5) . . . . ?
B21 B17 C18 C26 111.0(5) . . . . ?
B16 B17 C18 C26 151.1(5) . . . . ?
B13 B17 C18 C26 -107.5(5) . . . . ?
Pd2 B17 C18 C26 -11.5(7) . . . . ?
C17 B17 C18 B13 -40.9(4) . . . . ?
B21 B17 C18 B13 -141.6(5) . . . . ?
B16 B17 C18 B13 -101.5(5) . . . . ?
Pd2 B17 C18 B13 96.0(5) . . . . ?
C17 B17 C18 B18 -4.6(6) . . . . ?
B21 B17 C18 B18 -105.3(5) . . . . ?
B16 B17 C18 B18 -65.2(6) . . . . ?
B13 B17 C18 B18 36.3(5) . . . . ?
Pd2 B17 C18 B18 132.3(5) . . . . ?
C17 B17 C18 B22 64.3(6) . . . . ?
B21 B17 C18 B22 -36.4(5) . . . . ?
B16 B17 C18 B22 3.7(7) . . . . ?
B13 B17 C18 B22 105.2(5) . . . . ?
Pd2 B17 C18 B22 -158.9(5) . . . . ?
C17 B17 C18 B21 100.7(5) . . . . ?
B16 B17 C18 B21 40.1(4) . . . . ?
B13 B17 C18 B21 141.6(5) . . . . ?
Pd2 B17 C18 B21 -122.5(5) . . . . ?
C17 B13 C18 C26 142.2(5) . . . . ?
B18 B13 C18 C26 -116.4(5) . . . . ?
B14 B13 C18 C26 -155.4(5) . . . . ?
B17 B13 C18 C26 101.1(5) . . . . ?
C17 B13 C18 B17 41.1(4) . . . . ?
B18 B13 C18 B17 142.6(5) . . . . ?
B14 B13 C18 B17 103.5(5) . . . . ?
C17 B13 C18 B18 -101.5(5) . . . . ?
B14 B13 C18 B18 -39.1(5) . . . . ?
B17 B13 C18 B18 -142.6(5) . . . . ?
C17 B13 C18 B22 -66.2(6) . . . . ?
B18 B13 C18 B22 35.3(5) . . . . ?
B14 B13 C18 B22 -3.8(7) . . . . ?
B17 B13 C18 B22 -107.3(5) . . . . ?
C17 B13 C18 B21 3.4(6) . . . . ?
B18 B13 C18 B21 104.9(5) . . . . ?
B14 B13 C18 B21 65.8(6) . . . . ?
B17 B13 C18 B21 -37.7(4) . . . . ?
B19 B18 C18 C26 -156.2(5) . . . . ?
B22 B18 C18 C26 -115.6(6) . . . . ?
B13 B18 C18 C26 101.4(6) . . . . ?
B14 B18 C18 C26 140.3(6) . . . . ?
B19 B18 C18 B17 65.5(7) . . . . ?
B22 B18 C18 B17 106.1(5) . . . . ?
B13 B18 C18 B17 -36.9(5) . . . . ?
B14 B18 C18 B17 2.0(7) . . . . ?
B19 B18 C18 B13 102.4(6) . . . . ?
B22 B18 C18 B13 143.0(5) . . . . ?
B14 B18 C18 B13 38.9(5) . . . . ?
B19 B18 C18 B22 -40.6(5) . . . . ?
B13 B18 C18 B22 -143.0(5) . . . . ?
B14 B18 C18 B22 -104.1(6) . . . . ?
B19 B18 C18 B21 -4.5(7) . . . . ?
B22 B18 C18 B21 36.2(5) . . . . ?
B13 B18 C18 B21 -106.8(5) . . . . ?
B14 B18 C18 B21 -68.0(6) . . . . ?
B18 B22 C18 C26 112.4(6) . . . . ?
B19 B22 C18 C26 152.6(6) . . . . ?
B20 B22 C18 C26 -145.4(6) . . . . ?
B21 B22 C18 C26 -105.0(6) . . . . ?
B18 B22 C18 B17 -106.1(5) . . . . ?
B19 B22 C18 B17 -65.8(7) . . . . ?
B20 B22 C18 B17 -3.8(7) . . . . ?
B21 B22 C18 B17 36.5(5) . . . . ?
B18 B22 C18 B13 -35.5(5) . . . . ?
B19 B22 C18 B13 4.8(7) . . . . ?
B20 B22 C18 B13 66.8(6) . . . . ?
B21 B22 C18 B13 107.1(5) . . . . ?
B19 B22 C18 B18 40.2(5) . . . . ?
B20 B22 C18 B18 102.3(6) . . . . ?
B21 B22 C18 B18 142.6(5) . . . . ?
B18 B22 C18 B21 -142.6(5) . . . . ?
B19 B22 C18 B21 -102.3(6) . . . . ?
B20 B22 C18 B21 -40.3(5) . . . . ?
B16 B21 C18 C26 -140.0(5) . . . . ?
B20 B21 C18 C26 158.0(5) . . . . ?
B17 B21 C18 C26 -99.5(5) . . . . ?
B22 B21 C18 C26 117.9(6) . . . . ?
B16 B21 C18 B17 -40.5(4) . . . . ?
B20 B21 C18 B17 -102.5(5) . . . . ?
B22 B21 C18 B17 -142.7(5) . . . . ?
B16 B21 C18 B13 -2.6(6) . . . . ?
B20 B21 C18 B13 -64.6(6) . . . . ?
B17 B21 C18 B13 37.9(4) . . . . ?
B22 B21 C18 B13 -104.8(5) . . . . ?
B16 B21 C18 B18 66.4(6) . . . . ?
B20 B21 C18 B18 4.4(6) . . . . ?
B17 B21 C18 B18 106.9(5) . . . . ?
B22 B21 C18 B18 -35.8(5) . . . . ?
B16 B21 C18 B22 102.2(5) . . . . ?
B20 B21 C18 B22 40.2(5) . . . . ?
B17 B21 C18 B22 142.7(5) . . . . ?
C20 N3 C19 C17 -171.6(6) . . . . ?
C20 N3 C19 S3 5.1(10) . . . . ?
B13 C17 C19 N3 -115.7(6) . . . . ?
B17 C17 C19 N3 174.3(5) . . . . ?
B16 C17 C19 N3 105.8(6) . . . . ?
B15 C17 C19 N3 34.5(8) . . . . ?
B14 C17 C19 N3 -42.7(8) . . . . ?
B13 C17 C19 S3 67.3(6) . . . . ?
B17 C17 C19 S3 -2.7(6) . . . . ?
B16 C17 C19 S3 -71.2(6) . . . . ?
B15 C17 C19 S3 -142.5(5) . . . . ?
B14 C17 C19 S3 140.3(5) . . . . ?
Pd2 S3 C19 N3 175.8(5) . . . . ?
Pd2 S3 C19 C17 -7.5(5) . . . . ?
C19 N3 C20 C25 -42.8(11) . . . . ?
C19 N3 C20 C21 138.8(7) . . . . ?
C25 C20 C21 C22 -0.4(11) . . . . ?
N3 C20 C21 C22 178.1(6) . . . . ?
C20 C21 C22 C23 2.9(12) . . . . ?
C21 C22 C23 C24 -3.3(12) . . . . ?
C22 C23 C24 C25 1.2(11) . . . . ?
C23 C24 C25 C20 1.2(11) . . . . ?
C21 C20 C25 C24 -1.6(10) . . . . ?
N3 C20 C25 C24 -180.0(6) . . . . ?
C27 N4 C26 C18 -176.0(6) . . . . ?
C27 N4 C26 S4 1.0(9) . . . . ?
B17 C18 C26 N4 163.3(5) . . . . ?
B13 C18 C26 N4 94.3(6) . . . . ?
B18 C18 C26 N4 23.2(8) . . . . ?
B22 C18 C26 N4 -53.5(8) . . . . ?
B21 C18 C26 N4 -127.8(6) . . . . ?
B17 C18 C26 S4 -14.1(6) . . . . ?
B13 C18 C26 S4 -83.1(5) . . . . ?
B18 C18 C26 S4 -154.3(5) . . . . ?
B22 C18 C26 S4 129.1(5) . . . . ?
B21 C18 C26 S4 54.8(6) . . . . ?
Pd2 S4 C26 N4 -148.2(5) . . . . ?
Pd3 S4 C26 N4 -41.6(6) . . . . ?
Pd2 S4 C26 C18 28.9(4) . . . . ?
Pd3 S4 C26 C18 135.4(4) . . . . ?
C26 N4 C27 C32 -47.5(9) . . . . ?
C26 N4 C27 C28 132.8(7) . . . . ?
C32 C27 C28 C29 2.6(11) . . . . ?
N4 C27 C28 C29 -177.6(7) . . . . ?
C27 C28 C29 C30 -1.2(13) . . . . ?
C28 C29 C30 C31 -0.7(14) . . . . ?
C29 C30 C31 C32 1.1(14) . . . . ?
C28 C27 C32 C31 -2.2(10) . . . . ?
N4 C27 C32 C31 178.1(6) . . . . ?
C30 C31 C32 C27 0.4(12) . . . . ?
C34 B27 C33 C35 147.3(5) . . . . ?
B26 B27 C33 C35 -111.8(5) . . . . ?
B31 B27 C33 C35 -151.6(5) . . . . ?
B23 B27 C33 C35 106.0(5) . . . . ?
Pd3 B27 C33 C35 11.1(6) . . . . ?
C34 B27 C33 B26 -101.0(5) . . . . ?
B31 B27 C33 B26 -39.8(5) . . . . ?
B23 B27 C33 B26 -142.2(5) . . . . ?
Pd3 B27 C33 B26 122.8(5) . . . . ?
C34 B27 C33 B25 -63.6(6) . . . . ?
B26 B27 C33 B25 37.4(5) . . . . ?
B31 B27 C33 B25 -2.4(6) . . . . ?
B23 B27 C33 B25 -104.8(5) . . . . ?
Pd3 B27 C33 B25 160.2(4) . . . . ?
C34 B27 C33 B23 41.3(4) . . . . ?
B26 B27 C33 B23 142.2(5) . . . . ?
B31 B27 C33 B23 102.5(5) . . . . ?
Pd3 B27 C33 B23 -94.9(5) . . . . ?
C34 B27 C33 B24 5.7(6) . . . . ?
B26 B27 C33 B24 106.7(6) . . . . ?
B31 B27 C33 B24 66.9(6) . . . . ?
B23 B27 C33 B24 -35.5(5) . . . . ?
Pd3 B27 C33 B24 -130.5(5) . . . . ?
B31 B26 C33 C35 139.9(5) . . . . ?
B30 B26 C33 C35 -157.3(5) . . . . ?
B27 B26 C33 C35 99.6(5) . . . . ?
B25 B26 C33 C35 -118.2(6) . . . . ?
B31 B26 C33 B27 40.3(4) . . . . ?
B30 B26 C33 B27 103.1(5) . . . . ?
B25 B26 C33 B27 142.2(5) . . . . ?
B31 B26 C33 B25 -101.9(6) . . . . ?
B30 B26 C33 B25 -39.1(5) . . . . ?
B27 B26 C33 B25 -142.2(5) . . . . ?
B31 B26 C33 B23 3.0(7) . . . . ?
B30 B26 C33 B23 65.8(6) . . . . ?
B27 B26 C33 B23 -37.2(5) . . . . ?
B25 B26 C33 B23 105.0(5) . . . . ?
B31 B26 C33 B24 -65.6(6) . . . . ?
B30 B26 C33 B24 -2.8(7) . . . . ?
B27 B26 C33 B24 -105.8(5) . . . . ?
B25 B26 C33 B24 36.4(5) . . . . ?
B30 B25 C33 C35 145.9(6) . . . . ?
B29 B25 C33 C35 -151.3(6) . . . . ?
B24 B25 C33 C35 -110.5(7) . . . . ?
B26 B25 C33 C35 106.9(7) . . . . ?
B30 B25 C33 B27 2.0(7) . . . . ?
B29 B25 C33 B27 64.8(7) . . . . ?
B24 B25 C33 B27 105.7(5) . . . . ?
B26 B25 C33 B27 -36.9(5) . . . . ?
B30 B25 C33 B26 38.9(5) . . . . ?
B29 B25 C33 B26 101.7(6) . . . . ?
B24 B25 C33 B26 142.6(5) . . . . ?
B30 B25 C33 B23 -68.6(7) . . . . ?
B29 B25 C33 B23 -5.7(8) . . . . ?
B24 B25 C33 B23 35.1(5) . . . . ?
B26 B25 C33 B23 -107.5(5) . . . . ?
B30 B25 C33 B24 -103.7(6) . . . . ?
B29 B25 C33 B24 -40.9(6) . . . . ?
B26 B25 C33 B24 -142.6(5) . . . . ?
C34 B23 C33 C35 -142.9(5) . . . . ?
B28 B23 C33 C35 156.0(5) . . . . ?
B24 B23 C33 C35 114.7(6) . . . . ?
B27 B23 C33 C35 -102.3(5) . . . . ?
C34 B23 C33 B27 -40.5(4) . . . . ?
B28 B23 C33 B27 -101.7(5) . . . . ?
B24 B23 C33 B27 -143.0(5) . . . . ?
C34 B23 C33 B26 -3.8(6) . . . . ?
B28 B23 C33 B26 -64.9(6) . . . . ?
B24 B23 C33 B26 -106.2(6) . . . . ?
B27 B23 C33 B26 36.8(5) . . . . ?
C34 B23 C33 B25 67.0(6) . . . . ?
B28 B23 C33 B25 5.9(7) . . . . ?
B24 B23 C33 B25 -35.4(6) . . . . ?
B27 B23 C33 B25 107.6(6) . . . . ?
C34 B23 C33 B24 102.4(5) . . . . ?
B28 B23 C33 B24 41.3(5) . . . . ?
B27 B23 C33 B24 143.0(5) . . . . ?
B23 B24 C33 C35 -100.4(6) . . . . ?
B29 B24 C33 C35 157.3(5) . . . . ?
B28 B24 C33 C35 -141.3(6) . . . . ?
B25 B24 C33 C35 116.5(6) . . . . ?
B23 B24 C33 B27 36.4(5) . . . . ?
B29 B24 C33 B27 -65.9(6) . . . . ?
B28 B24 C33 B27 -4.5(7) . . . . ?
B25 B24 C33 B27 -106.6(6) . . . . ?
B23 B24 C33 B26 106.0(5) . . . . ?
B29 B24 C33 B26 3.8(7) . . . . ?
B28 B24 C33 B26 65.1(6) . . . . ?
B25 B24 C33 B26 -37.0(5) . . . . ?
B23 B24 C33 B25 143.0(6) . . . . ?
B29 B24 C33 B25 40.8(5) . . . . ?
B28 B24 C33 B25 102.1(6) . . . . ?
B29 B24 C33 B23 -102.2(6) . . . . ?
B28 B24 C33 B23 -40.9(5) . . . . ?
B25 B24 C33 B23 -143.0(6) . . . . ?
C33 B27 C34 C42 -151.9(5) . . . . ?
B26 B27 C34 C42 147.0(5) . . . . ?
B31 B27 C34 C42 107.8(5) . . . . ?
B23 B27 C34 C42 -110.1(5) . . . . ?
Pd3 B27 C34 C42 -16.8(6) . . . . ?
C33 B27 C34 B23 -41.8(4) . . . . ?
B26 B27 C34 B23 -102.9(5) . . . . ?
B31 B27 C34 B23 -142.2(5) . . . . ?
Pd3 B27 C34 B23 93.3(5) . . . . ?
C33 B27 C34 B31 100.3(5) . . . . ?
B26 B27 C34 B31 39.2(5) . . . . ?
B23 B27 C34 B31 142.2(5) . . . . ?
Pd3 B27 C34 B31 -124.6(5) . . . . ?
C33 B27 C34 B32 64.4(6) . . . . ?
B26 B27 C34 B32 3.4(7) . . . . ?
B31 B27 C34 B32 -35.9(5) . . . . ?
B23 B27 C34 B32 106.3(6) . . . . ?
Pd3 B27 C34 B32 -160.5(5) . . . . ?
C33 B27 C34 B28 -4.9(6) . . . . ?
B26 B27 C34 B28 -66.0(6) . . . . ?
B31 B27 C34 B28 -105.2(6) . . . . ?
B23 B27 C34 B28 37.0(5) . . . . ?
Pd3 B27 C34 B28 130.2(5) . . . . ?
C33 B23 C34 C42 141.9(5) . . . . ?
B28 B23 C34 C42 -116.3(6) . . . . ?
B24 B23 C34 C42 -156.8(5) . . . . ?
B27 B23 C34 C42 101.6(5) . . . . ?
C33 B23 C34 B27 40.3(4) . . . . ?
B28 B23 C34 B27 142.0(5) . . . . ?
B24 B23 C34 B27 101.5(5) . . . . ?
C33 B23 C34 B31 3.2(6) . . . . ?
B28 B23 C34 B31 104.9(6) . . . . ?
B24 B23 C34 B31 64.4(6) . . . . ?
B27 B23 C34 B31 -37.1(5) . . . . ?
C33 B23 C34 B32 -66.5(6) . . . . ?
B28 B23 C34 B32 35.3(5) . . . . ?
B24 B23 C34 B32 -5.2(6) . . . . ?
B27 B23 C34 B32 -106.8(5) . . . . ?
C33 B23 C34 B28 -101.7(5) . . . . ?
B24 B23 C34 B28 -40.5(5) . . . . ?
B27 B23 C34 B28 -142.0(5) . . . . ?
B26 B31 C34 C42 -141.0(5) . . . . ?
B27 B31 C34 C42 -101.7(5) . . . . ?
B30 B31 C34 C42 156.8(5) . . . . ?
B32 B31 C34 C42 115.2(5) . . . . ?
B26 B31 C34 B27 -39.3(5) . . . . ?
B30 B31 C34 B27 -101.4(5) . . . . ?
B32 B31 C34 B27 -143.0(5) . . . . ?
B26 B31 C34 B23 -1.6(7) . . . . ?
B27 B31 C34 B23 37.7(5) . . . . ?
B30 B31 C34 B23 -63.7(6) . . . . ?
B32 B31 C34 B23 -105.3(6) . . . . ?
B26 B31 C34 B32 103.7(6) . . . . ?
B27 B31 C34 B32 143.0(5) . . . . ?
B30 B31 C34 B32 41.6(5) . . . . ?
B26 B31 C34 B28 67.7(6) . . . . ?
B27 B31 C34 B28 107.0(5) . . . . ?
B30 B31 C34 B28 5.6(6) . . . . ?
B32 B31 C34 B28 -36.0(5) . . . . ?
B31 B32 C34 C42 -103.0(6) . . . . ?
B28 B32 C34 C42 114.4(6) . . . . ?
B29 B32 C34 C42 154.5(5) . . . . ?
B30 B32 C34 C42 -143.5(6) . . . . ?
B31 B32 C34 B27 36.0(5) . . . . ?
B28 B32 C34 B27 -106.7(5) . . . . ?
B29 B32 C34 B27 -66.5(7) . . . . ?
B30 B32 C34 B27 -4.6(7) . . . . ?
B31 B32 C34 B23 107.3(5) . . . . ?
B28 B32 C34 B23 -35.3(5) . . . . ?
B29 B32 C34 B23 4.9(7) . . . . ?
B30 B32 C34 B23 66.8(7) . . . . ?
B28 B32 C34 B31 -142.6(5) . . . . ?
B29 B32 C34 B31 -102.5(6) . . . . ?
B30 B32 C34 B31 -40.5(5) . . . . ?
B31 B32 C34 B28 142.6(5) . . . . ?
B29 B32 C34 B28 40.1(5) . . . . ?
B30 B32 C34 B28 102.1(6) . . . . ?
B29 B28 C34 C42 -153.0(5) . . . . ?
B23 B28 C34 C42 104.4(6) . . . . ?
B24 B28 C34 C42 144.5(5) . . . . ?
B32 B28 C34 C42 -112.1(6) . . . . ?
B29 B28 C34 B27 64.8(6) . . . . ?
B23 B28 C34 B27 -37.7(5) . . . . ?
B24 B28 C34 B27 2.4(7) . . . . ?
B32 B28 C34 B27 105.7(5) . . . . ?
B29 B28 C34 B23 102.6(6) . . . . ?
B24 B28 C34 B23 40.1(5) . . . . ?
B32 B28 C34 B23 143.5(5) . . . . ?
B29 B28 C34 B31 -4.8(7) . . . . ?
B23 B28 C34 B31 -107.4(5) . . . . ?
B24 B28 C34 B31 -67.3(6) . . . . ?
B32 B28 C34 B31 36.1(5) . . . . ?
B29 B28 C34 B32 -40.9(5) . . . . ?
B23 B28 C34 B32 -143.5(5) . . . . ?
B24 B28 C34 B32 -103.4(6) . . . . ?
C36' N5 C35 C33 -168.4(15) . . . . ?
C36 N5 C35 C33 167.7(9) . . . . ?
C36' N5 C35 S5 10.5(17) . . . . ?
C36 N5 C35 S5 -13.4(11) . . . . ?
B27 C33 C35 N5 -175.3(6) . . . . ?
B26 C33 C35 N5 115.9(7) . . . . ?
B25 C33 C35 N5 39.5(9) . . . . ?
B23 C33 C35 N5 -106.3(6) . . . . ?
B24 C33 C35 N5 -36.9(8) . . . . ?
B27 C33 C35 S5 5.7(7) . . . . ?
B26 C33 C35 S5 -63.1(6) . . . . ?
B25 C33 C35 S5 -139.5(6) . . . . ?
B23 C33 C35 S5 74.7(6) . . . . ?
B24 C33 C35 S5 144.1(5) . . . . ?
Pd3 S5 C35 N5 164.3(5) . . . . ?
Pd3 S5 C35 C33 -16.8(5) . . . . ?
C43 N6 C42 C34 170.7(5) . . . . ?
C43 N6 C42 S6 -4.7(8) . . . . ?
B27 C34 C42 N6 178.6(5) . . . . ?
B23 C34 C42 N6 107.9(6) . . . . ?
B31 C34 C42 N6 -112.9(6) . . . . ?
B32 C34 C42 N6 -41.1(8) . . . . ?
B28 C34 C42 N6 35.1(8) . . . . ?
B27 C34 C42 S6 -5.4(6) . . . . ?
B23 C34 C42 S6 -76.0(5) . . . . ?
B31 C34 C42 S6 63.1(5) . . . . ?
B32 C34 C42 S6 134.9(5) . . . . ?
B28 C34 C42 S6 -148.9(5) . . . . ?
Pd3 S6 C42 N6 -164.1(5) . . . . ?
Pd1 S6 C42 N6 -60.7(5) . . . . ?
Pd3 S6 C42 C34 20.4(4) . . . . ?
Pd1 S6 C42 C34 123.8(4) . . . . ?
C42 N6 C43 C48 -72.4(7) . . . . ?
C42 N6 C43 C44 117.3(6) . . . . ?
C48 C43 C44 C45 0.3(9) . . . . ?
N6 C43 C44 C45 170.5(5) . . . . ?
C43 C44 C45 C46 -1.2(9) . . . . ?
C44 C45 C46 C47 2.0(10) . . . . ?
C45 C46 C47 C48 -1.9(10) . . . . ?
C46 C47 C48 C43 0.9(10) . . . . ?
C44 C43 C48 C47 -0.1(9) . . . . ?
N6 C43 C48 C47 -170.5(5) . . . . ?
C52 C51 O1 C50 -178.8(11) . . . . ?
C49 C50 O1 C51 172.9(10) . . . . ?
C53 C54 O2 C55 179.0(9) . . . . ?
C56 C55 O2 C54 153.1(10) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N5 H5 O2 0.88(4) 2.12(5) 2.892(8) 147(6) .
N3 H3 O3 0.90(4) 2.00(6) 2.787(7) 146(7) .

_refine_diff_density_max         1.465
_refine_diff_density_min         -1.050
_refine_diff_density_rms         0.108



####################################################################### 
# 
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# Crystallographic Data Centre (CCDC).
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# 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 
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data_platon_sq_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2080795'
loop_
_audit_author_name
_audit_author_address
Lin
;Fudan University
China
;
_audit_update_record             
;
2021-04-28 deposited with the CCDC.	2021-08-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H66 B20 Cl6 N8 O Pd2 S4'
_chemical_formula_weight         1637.10

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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'
B B 0.0070 0.0029 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.0375 3.1039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   13.2242(4)
_cell_length_b                   16.7279(5)
_cell_length_c                   16.6099(5)
_cell_angle_alpha                90
_cell_angle_beta                 99.928(2)
_cell_angle_gamma                90
_cell_volume                     3619.31(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    177(2)
_cell_measurement_reflns_used    6163
_cell_measurement_theta_min      3.29
_cell_measurement_theta_max      45.09

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_F_000             1648
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    5.024
_shelx_estimated_absorpt_T_min   0.366
_shelx_estimated_absorpt_T_max   0.482
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.562
_exptl_absorpt_correction_T_max  0.751
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      177(2)
_diffrn_radiation_wavelength     1.34138
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29827
_diffrn_reflns_av_unetI/netI     0.1177
_diffrn_reflns_av_R_equivalents  0.0777
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.742
_diffrn_reflns_theta_max         55.999
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.901
_diffrn_reflns_point_group_measured_fraction_full 0.909
_reflns_number_total             12922
_reflns_number_gt                8298
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.741
_reflns_Friedel_fraction_max     0.796
_reflns_Friedel_fraction_full    0.813

_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0618P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.00050(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
; 
 Flack x determined using 2384 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.036(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         12922
_refine_ls_number_parameters     794
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.1040
_refine_ls_R_factor_gt           0.0624
_refine_ls_wR_factor_ref         0.1478
_refine_ls_wR_factor_gt          0.1260
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_restrained_S_all      0.978
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.92235(6) 0.65709(5) 0.16941(5) 0.0423(2) Uani 1 1 d . . . . .
Pd2 Pd 0.59689(6) 0.23116(5) 0.37513(6) 0.0507(3) Uani 1 1 d . . . . .
S1 S 1.0282(2) 0.57589(19) 0.25719(19) 0.0466(7) Uani 1 1 d . . . . .
S2 S 0.7221(2) 0.2898(2) 0.3145(2) 0.0599(9) Uani 1 1 d . . . . .
S3 S 0.7928(2) 0.56977(19) 0.1808(2) 0.0463(7) Uani 1 1 d . . . . .
S4 S 0.5092(2) 0.3500(2) 0.3560(2) 0.0526(8) Uani 1 1 d . . . . .
N1 N 1.0054(7) 0.4689(6) 0.1291(6) 0.048(2) Uani 1 1 d . . . . .
N2 N 0.8502(7) 0.2858(7) 0.4642(7) 0.056(3) Uani 1 1 d . . . . .
N3 N 0.7016(7) 0.6881(7) 0.2568(7) 0.053(3) Uani 1 1 d . . . . .
N4 N 0.4696(7) 0.3140(7) 0.1934(6) 0.054(3) Uani 1 1 d . . . . .
N5 N 1.0324(7) 0.7395(7) 0.1548(6) 0.055(3) Uani 1 1 d . . . . .
N6 N 0.8399(6) 0.7275(7) 0.0808(6) 0.051(2) Uani 1 1 d . . . . .
N7 N 0.4913(7) 0.1733(6) 0.4304(6) 0.052(3) Uani 1 1 d . . . . .
N8 N 0.6644(8) 0.1200(7) 0.3940(7) 0.066(3) Uani 1 1 d . . . . .
C1 C 1.0263(8) 0.4106(7) 0.2631(8) 0.047(3) Uani 1 1 d . . . . .
B2 B 0.9598(10) 0.4134(9) 0.3413(9) 0.047(4) Uani 1 1 d . . . . .
H2 H 0.912281 0.465104 0.355836 0.056 Uiso 1 1 calc R U . . .
B3 B 0.9169(11) 0.3533(9) 0.2559(9) 0.046(3) Uani 1 1 d . . . . .
H3 H 0.842348 0.364280 0.213894 0.056 Uiso 1 1 calc R U . . .
B4 B 1.0333(14) 0.3186(10) 0.2216(13) 0.076(5) Uani 1 1 d . . . . .
H4 H 1.035139 0.306481 0.155542 0.091 Uiso 1 1 calc R U . . .
B5 B 1.1381(13) 0.3586(11) 0.2843(12) 0.074(5) Uani 1 1 d . . . . .
H5 H 1.208700 0.374436 0.258939 0.088 Uiso 1 1 calc R U . . .
B6 B 1.0976(10) 0.4166(11) 0.3582(11) 0.060(4) Uani 1 1 d . . . . .
H6 H 1.141558 0.471061 0.382920 0.072 Uiso 1 1 calc R U . . .
C7 C 0.9295(9) 0.3172(8) 0.3525(8) 0.049(3) Uani 1 1 d . . . . .
B8 B 0.9659(14) 0.2568(11) 0.2808(12) 0.072(5) Uani 1 1 d . . . . .
H8 H 0.921829 0.203003 0.254425 0.086 Uiso 1 1 calc R U . . .
B9 B 1.1039(14) 0.2620(13) 0.3001(14) 0.092(6) Uani 1 1 d . U . . .
H9 H 1.153502 0.211074 0.286656 0.110 Uiso 1 1 calc R U . . .
B10 B 1.1447(12) 0.3198(12) 0.3849(12) 0.075(5) Uani 1 1 d . U . . .
H10 H 1.218504 0.308685 0.427779 0.090 Uiso 1 1 calc R U . . .
B11 B 1.0341(10) 0.3536(11) 0.4198(10) 0.058(4) Uani 1 1 d . . . . .
H11 H 1.035358 0.364885 0.486454 0.070 Uiso 1 1 calc R U . . .
B12 B 1.0343(12) 0.2558(10) 0.3809(11) 0.064(5) Uani 1 1 d . . . . .
H12 H 1.033906 0.201544 0.420430 0.077 Uiso 1 1 calc R U . . .
B13 B 0.5843(10) 0.4827(9) 0.1777(8) 0.044(3) Uani 1 1 d . . . . .
H13 H 0.649550 0.443314 0.167639 0.053 Uiso 1 1 calc R U . . .
B14 B 0.5697(10) 0.5155(8) 0.2749(9) 0.046(4) Uani 1 1 d . . . . .
H14 H 0.626754 0.497869 0.329922 0.055 Uiso 1 1 calc R U . . .
B15 B 0.5116(10) 0.6093(8) 0.2676(9) 0.045(3) Uani 1 1 d . . . . .
H15 H 0.529704 0.654935 0.317331 0.053 Uiso 1 1 calc R U . . .
B16 B 0.4893(9) 0.6360(8) 0.1631(9) 0.048(4) Uani 1 1 d . . . . .
H16 H 0.492656 0.699733 0.143095 0.057 Uiso 1 1 calc R U . . .
B17 B 0.5347(10) 0.5592(10) 0.1091(9) 0.051(4) Uani 1 1 d . . . . .
H17 H 0.568529 0.572234 0.053110 0.061 Uiso 1 1 calc R U . . .
B18 B 0.4383(10) 0.5249(8) 0.2777(9) 0.044(3) Uani 1 1 d . . . . .
H18 H 0.406150 0.513667 0.334850 0.053 Uiso 1 1 calc R U . . .
B19 B 0.3866(10) 0.5999(9) 0.2084(8) 0.048(4) Uani 1 1 d . . . . .
H19 H 0.321038 0.638952 0.218311 0.057 Uiso 1 1 calc R U . . .
B20 B 0.4009(11) 0.5672(10) 0.1093(10) 0.060(4) Uani 1 1 d . . . . .
H20 H 0.344267 0.584345 0.053786 0.072 Uiso 1 1 calc R U . . .
B21 B 0.4611(10) 0.4729(9) 0.1186(9) 0.047(3) Uani 1 1 d . . . . .
H21 H 0.444818 0.427245 0.068746 0.057 Uiso 1 1 calc R U . . .
B22 B 0.3701(10) 0.4952(9) 0.1812(9) 0.049(4) Uani 1 1 d . . . . .
H22 H 0.294407 0.463568 0.173906 0.059 Uiso 1 1 calc R U . . .
C2 C 1.0193(8) 0.4840(7) 0.2072(8) 0.044(3) Uani 1 1 d . . . . .
C3 C 1.0054(10) 0.5272(8) 0.0697(8) 0.052(3) Uani 1 1 d . . . . .
C4 C 0.9148(11) 0.5397(9) 0.0119(8) 0.062(4) Uani 1 1 d . . . . .
H4A H 0.853258 0.512385 0.016992 0.075 Uiso 1 1 calc R U . . .
C5 C 0.9171(15) 0.5922(12) -0.0518(10) 0.089(6) Uani 1 1 d . . . . .
H5A H 0.857885 0.597985 -0.092825 0.107 Uiso 1 1 calc R U . . .
C6 C 1.0020(19) 0.6357(11) -0.0571(11) 0.101(6) Uani 1 1 d . . . . .
H6A H 1.000979 0.675105 -0.098398 0.121 Uiso 1 1 calc R U . . .
C8 C 1.0890(16) 0.6216(11) -0.0019(12) 0.105(6) Uani 1 1 d . . . . .
H8A H 1.149663 0.649880 -0.007462 0.127 Uiso 1 1 calc R U . . .
C9 C 1.0928(10) 0.5686(9) 0.0613(9) 0.065(4) Uani 1 1 d . . . . .
H9A H 1.154814 0.560598 0.098821 0.077 Uiso 1 1 calc R U . . .
C10 C 0.8326(9) 0.2971(8) 0.3892(9) 0.049(3) Uani 1 1 d . . . . .
C11 C 0.7738(9) 0.2755(9) 0.5131(8) 0.057(4) Uani 1 1 d . . . . .
C12 C 0.7738(10) 0.2068(9) 0.5572(8) 0.065(4) Uani 1 1 d . . . . .
H12A H 0.824051 0.166958 0.553460 0.078 Uiso 1 1 calc R U . . .
C13 C 0.7003(11) 0.1938(11) 0.6084(9) 0.074(5) Uani 1 1 d . . . . .
H13A H 0.698376 0.144578 0.636580 0.089 Uiso 1 1 calc R U . . .
C14 C 0.6323(12) 0.2530(12) 0.6166(10) 0.085(5) Uani 1 1 d . . . . .
H14A H 0.583216 0.244851 0.651337 0.103 Uiso 1 1 calc R U . . .
C15 C 0.6331(11) 0.3237(12) 0.5762(9) 0.082(5) Uani 1 1 d . . . . .
H15A H 0.586470 0.364818 0.584672 0.098 Uiso 1 1 calc R U . . .
C16 C 0.7030(10) 0.3366(10) 0.5216(9) 0.069(4) Uani 1 1 d . . . . .
H16A H 0.702126 0.385064 0.491602 0.082 Uiso 1 1 calc R U . . .
C17 C 0.5943(7) 0.5808(7) 0.2049(7) 0.039(3) Uani 1 1 d . . . . .
C18 C 0.4831(8) 0.4521(7) 0.2215(7) 0.040(3) Uani 1 1 d . . . . .
C19 C 0.6976(8) 0.6212(7) 0.2185(7) 0.038(3) Uani 1 1 d . . . . .
C20 C 0.7950(9) 0.7317(10) 0.2836(8) 0.061(3) Uani 1 1 d . . . . .
C21 C 0.8129(10) 0.8024(10) 0.2544(10) 0.069(4) Uani 1 1 d . . . . .
H21A H 0.765221 0.824043 0.210525 0.083 Uiso 1 1 calc R U . . .
C22 C 0.9016(15) 0.8471(12) 0.2869(14) 0.105(7) Uani 1 1 d . . . . .
H22A H 0.911918 0.899045 0.266556 0.127 Uiso 1 1 calc R U . . .
C23 C 0.9723(14) 0.8145(15) 0.3481(15) 0.105(7) Uani 1 1 d . . . . .
H23 H 1.034384 0.842080 0.367705 0.127 Uiso 1 1 calc R U . . .
C24 C 0.9530(10) 0.7407(14) 0.3815(10) 0.090(6) Uani 1 1 d . . . . .
H24 H 0.998743 0.720319 0.427323 0.108 Uiso 1 1 calc R U . . .
C25 C 0.8678(9) 0.6978(10) 0.3478(8) 0.071(4) Uani 1 1 d . . . . .
H25 H 0.857209 0.645567 0.367331 0.085 Uiso 1 1 calc R U . . .
C26 C 0.4862(8) 0.3643(7) 0.2517(7) 0.042(3) Uani 1 1 d . . . . .
C27 C 0.4541(9) 0.2317(9) 0.2078(8) 0.060(3) Uani 1 1 d . . . . .
C28 C 0.3637(11) 0.2068(8) 0.2345(9) 0.065(4) Uani 1 1 d . . . . .
H28 H 0.317226 0.244808 0.249897 0.078 Uiso 1 1 calc R U . . .
C29 C 0.3438(12) 0.1256(9) 0.2378(10) 0.072(4) Uani 1 1 d . . . . .
H29 H 0.281645 0.108225 0.253514 0.086 Uiso 1 1 calc R U . . .
C30 C 0.4147(13) 0.0675(10) 0.2181(12) 0.089(5) Uani 1 1 d . . . . .
H30 H 0.401322 0.012215 0.223823 0.107 Uiso 1 1 calc R U . . .
C31 C 0.4991(14) 0.0906(11) 0.1918(13) 0.099(6) Uani 1 1 d . . . . .
H31 H 0.544458 0.052074 0.175584 0.119 Uiso 1 1 calc R U . . .
C32 C 0.5218(11) 0.1758(10) 0.1882(10) 0.079(5) Uani 1 1 d . . . . .
H32 H 0.583983 0.192626 0.172042 0.094 Uiso 1 1 calc R U . . .
C33 C 1.1273(9) 0.7436(9) 0.1974(9) 0.071(4) Uani 1 1 d . . . . .
H33 H 1.150614 0.703072 0.236286 0.086 Uiso 1 1 calc R U . . .
C34 C 1.1926(11) 0.8056(11) 0.1862(11) 0.093(6) Uani 1 1 d . . . . .
H34 H 1.258977 0.807698 0.218938 0.112 Uiso 1 1 calc R U . . .
C35 C 1.1632(12) 0.8651(11) 0.1280(13) 0.109(7) Uani 1 1 d . . . . .
H35 H 1.207531 0.907764 0.119431 0.131 Uiso 1 1 calc R U . . .
C36 C 1.0645(11) 0.8576(11) 0.0835(12) 0.098(6) Uani 1 1 d . . . . .
H36 H 1.040142 0.896157 0.042807 0.118 Uiso 1 1 calc R U . . .
C37 C 1.0001(9) 0.7944(9) 0.0974(9) 0.061(4) Uani 1 1 d . . . . .
C38 C 0.8952(9) 0.7877(8) 0.0522(8) 0.055(4) Uani 1 1 d . . . . .
C39 C 0.8534(10) 0.8333(9) -0.0135(9) 0.065(4) Uani 1 1 d . . . . .
H39 H 0.893468 0.873600 -0.033181 0.077 Uiso 1 1 calc R U . . .
C40 C 0.7534(12) 0.8209(10) -0.0512(9) 0.077(4) Uani 1 1 d . . . . .
H40 H 0.724680 0.851354 -0.097816 0.093 Uiso 1 1 calc R U . . .
C41 C 0.6963(11) 0.7642(10) -0.0205(9) 0.074(4) Uani 1 1 d . . . . .
H41 H 0.626220 0.756500 -0.043876 0.089 Uiso 1 1 calc R U . . .
C42 C 0.7412(9) 0.7185(8) 0.0442(7) 0.051(3) Uani 1 1 d . . . . .
H42 H 0.701006 0.678579 0.064430 0.061 Uiso 1 1 calc R U . . .
C43 C 0.4020(9) 0.2050(9) 0.4482(9) 0.067(4) Uani 1 1 d . . . . .
H43 H 0.383812 0.258481 0.432880 0.080 Uiso 1 1 calc R U . . .
C44 C 0.3390(10) 0.1608(11) 0.4873(8) 0.073(4) Uani 1 1 d . . . . .
H44 H 0.275692 0.182942 0.496126 0.087 Uiso 1 1 calc R U . . .
C45 C 0.3652(12) 0.0850(10) 0.5144(9) 0.076(5) Uani 1 1 d . . . . .
H45 H 0.322660 0.055518 0.544301 0.091 Uiso 1 1 calc R U . . .
C46 C 0.4539(11) 0.0530(9) 0.4972(9) 0.071(5) Uani 1 1 d . . . . .
H46 H 0.472460 -0.000155 0.513743 0.085 Uiso 1 1 calc R U . . .
C47 C 0.5177(10) 0.0976(9) 0.4555(9) 0.060(4) Uani 1 1 d . . . . .
C48 C 0.6123(10) 0.0680(9) 0.4374(8) 0.063(4) Uani 1 1 d . . . . .
C49 C 0.6547(14) -0.0094(10) 0.4553(14) 0.109(7) Uani 1 1 d . . . . .
H49 H 0.622228 -0.046235 0.486199 0.131 Uiso 1 1 calc R U . . .
C50 C 0.7436(16) -0.0305(14) 0.4274(14) 0.121(8) Uani 1 1 d . . . . .
H50 H 0.770011 -0.083137 0.436398 0.146 Uiso 1 1 calc R U . . .
C51 C 0.7941(13) 0.0241(12) 0.3866(14) 0.096(6) Uani 1 1 d . . . . .
H51 H 0.856366 0.010082 0.368863 0.115 Uiso 1 1 calc R U . . .
C52 C 0.7539(11) 0.0972(10) 0.3724(10) 0.077(4) Uani 1 1 d . . . . .
H52 H 0.790196 0.135018 0.345636 0.092 Uiso 1 1 calc R U . . .
C53 C 0.539(2) 0.850(2) 0.2514(18) 0.187(16) Uani 1 1 d . . . . .
O1 O 0.5869(16) 0.8279(19) 0.3203(19) 0.252(13) Uani 1 1 d . . . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 N6 2.047(10) . ?
Pd1 N5 2.049(11) . ?
Pd1 S3 2.284(3) . ?
Pd1 S1 2.286(3) . ?
Pd2 N7 2.042(10) . ?
Pd2 N8 2.063(12) . ?
Pd2 S4 2.295(3) . ?
Pd2 S2 2.301(3) . ?
S1 C2 1.742(13) . ?
S2 C10 1.750(13) . ?
S3 C19 1.730(12) . ?
S4 C26 1.722(12) . ?
N1 C2 1.302(15) . ?
N1 C3 1.388(16) . ?
N2 C10 1.242(15) . ?
N2 C11 1.412(16) . ?
N3 C19 1.283(14) . ?
N3 C20 1.438(15) . ?
N4 C26 1.273(14) . ?
N4 C27 1.417(18) . ?
N5 C33 1.333(14) . ?
N5 C37 1.339(16) . ?
N6 C42 1.349(13) . ?
N6 C38 1.377(16) . ?
N7 C47 1.360(16) . ?
N7 C43 1.372(15) . ?
N8 C52 1.350(16) . ?
N8 C48 1.386(17) . ?
C1 C2 1.532(15) . ?
C1 B2 1.689(18) . ?
C1 B4 1.70(2) . ?
C1 B6 1.70(2) . ?
C1 B5 1.70(2) . ?
C1 B3 1.722(18) . ?
B2 C7 1.677(19) . ?
B2 B3 1.75(2) . ?
B2 B6 1.796(19) . ?
B2 B11 1.80(2) . ?
B2 H2 1.1200 . ?
B3 C7 1.697(19) . ?
B3 B8 1.76(2) . ?
B3 B4 1.83(2) . ?
B3 H3 1.1200 . ?
B4 B5 1.72(3) . ?
B4 B9 1.75(3) . ?
B4 B8 1.77(2) . ?
B4 H4 1.1200 . ?
B5 B9 1.71(3) . ?
B5 B6 1.72(3) . ?
B5 B10 1.78(3) . ?
B5 H5 1.1200 . ?
B6 B10 1.76(2) . ?
B6 B11 1.78(2) . ?
B6 H6 1.1200 . ?
C7 C10 1.547(17) . ?
C7 B8 1.69(2) . ?
C7 B12 1.725(19) . ?
C7 B11 1.732(19) . ?
B8 B12 1.75(3) . ?
B8 B9 1.80(3) . ?
B8 H8 1.1200 . ?
B9 B10 1.72(3) . ?
B9 B12 1.76(3) . ?
B9 H9 1.1200 . ?
B10 B11 1.76(2) . ?
B10 B12 1.80(2) . ?
B10 H10 1.1200 . ?
B11 B12 1.76(2) . ?
B11 H11 1.1200 . ?
B12 H12 1.1200 . ?
B13 C17 1.702(18) . ?
B13 C18 1.708(17) . ?
B13 B14 1.75(2) . ?
B13 B21 1.759(18) . ?
B13 B17 1.76(2) . ?
B13 H13 1.1200 . ?
B14 C17 1.667(18) . ?
B14 C18 1.694(18) . ?
B14 B15 1.742(19) . ?
B14 B18 1.754(19) . ?
B14 H14 1.1200 . ?
B15 C17 1.702(16) . ?
B15 B18 1.738(19) . ?
B15 B16 1.77(2) . ?
B15 B19 1.779(18) . ?
B15 H15 1.1200 . ?
B16 C17 1.711(16) . ?
B16 B17 1.73(2) . ?
B16 B19 1.77(2) . ?
B16 B20 1.77(2) . ?
B16 H16 1.1200 . ?
B17 C17 1.688(18) . ?
B17 B21 1.76(2) . ?
B17 B20 1.78(2) . ?
B17 H17 1.1200 . ?
B18 C18 1.701(17) . ?
B18 B19 1.76(2) . ?
B18 B22 1.77(2) . ?
B18 H18 1.1200 . ?
B19 B20 1.78(2) . ?
B19 B22 1.81(2) . ?
B19 H19 1.1200 . ?
B20 B21 1.76(2) . ?
B20 B22 1.79(2) . ?
B20 H20 1.1200 . ?
B21 C18 1.720(18) . ?
B21 B22 1.76(2) . ?
B21 H21 1.1200 . ?
B22 C18 1.690(17) . ?
B22 H22 1.1200 . ?
C3 C9 1.374(18) . ?
C3 C4 1.415(18) . ?
C4 C5 1.38(2) . ?
C4 H4A 0.9500 . ?
C5 C6 1.35(2) . ?
C5 H5A 0.9500 . ?
C6 C8 1.36(2) . ?
C6 H6A 0.9500 . ?
C8 C9 1.37(2) . ?
C8 H8A 0.9500 . ?
C9 H9A 0.9500 . ?
C11 C12 1.363(18) . ?
C11 C16 1.410(19) . ?
C12 C13 1.415(18) . ?
C12 H12A 0.9500 . ?
C13 C14 1.36(2) . ?
C13 H13A 0.9500 . ?
C14 C15 1.36(2) . ?
C14 H14A 0.9500 . ?
C15 C16 1.419(19) . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9500 . ?
C17 C19 1.506(15) . ?
C18 C26 1.552(15) . ?
C20 C21 1.32(2) . ?
C20 C25 1.425(19) . ?
C21 C22 1.42(2) . ?
C21 H21A 0.9500 . ?
C22 C23 1.37(3) . ?
C22 H22A 0.9500 . ?
C23 C24 1.39(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.37(2) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C27 C32 1.373(19) . ?
C27 C28 1.409(19) . ?
C28 C29 1.386(18) . ?
C28 H28 0.9500 . ?
C29 C30 1.43(2) . ?
C29 H29 0.9500 . ?
C30 C31 1.32(2) . ?
C30 H30 0.9500 . ?
C31 C32 1.46(2) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.382(19) . ?
C33 H33 0.9500 . ?
C34 C35 1.40(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.39(2) . ?
C35 H35 0.9500 . ?
C36 C37 1.40(2) . ?
C36 H36 0.9500 . ?
C37 C38 1.464(17) . ?
C38 C39 1.367(17) . ?
C39 C40 1.378(19) . ?
C39 H39 0.9500 . ?
C40 C41 1.36(2) . ?
C40 H40 0.9500 . ?
C41 C42 1.369(17) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.359(17) . ?
C43 H43 0.9500 . ?
C44 C45 1.37(2) . ?
C44 H44 0.9500 . ?
C45 C46 1.36(2) . ?
C45 H45 0.9500 . ?
C46 C47 1.396(18) . ?
C46 H46 0.9500 . ?
C47 C48 1.425(19) . ?
C48 C49 1.42(2) . ?
C49 C50 1.38(2) . ?
C49 H49 0.9500 . ?
C50 C51 1.38(3) . ?
C50 H50 0.9500 . ?
C51 C52 1.34(2) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 O1 1.27(3) . ?

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
N6 Pd1 N5 80.2(4) . . ?
N6 Pd1 S3 96.5(3) . . ?
N5 Pd1 S3 176.6(3) . . ?
N6 Pd1 S1 172.8(3) . . ?
N5 Pd1 S1 96.1(3) . . ?
S3 Pd1 S1 87.28(11) . . ?
N7 Pd2 N8 79.4(4) . . ?
N7 Pd2 S4 96.0(3) . . ?
N8 Pd2 S4 175.2(3) . . ?
N7 Pd2 S2 176.6(3) . . ?
N8 Pd2 S2 97.2(4) . . ?
S4 Pd2 S2 87.40(13) . . ?
C2 S1 Pd1 103.7(4) . . ?
C10 S2 Pd2 107.2(5) . . ?
C19 S3 Pd1 108.4(4) . . ?
C26 S4 Pd2 104.9(4) . . ?
C2 N1 C3 123.7(11) . . ?
C10 N2 C11 124.5(11) . . ?
C19 N3 C20 123.7(11) . . ?
C26 N4 C27 121.6(11) . . ?
C33 N5 C37 119.9(12) . . ?
C33 N5 Pd1 126.5(9) . . ?
C37 N5 Pd1 113.6(8) . . ?
C42 N6 C38 117.2(10) . . ?
C42 N6 Pd1 127.8(9) . . ?
C38 N6 Pd1 114.9(7) . . ?
C47 N7 C43 118.6(11) . . ?
C47 N7 Pd2 114.8(9) . . ?
C43 N7 Pd2 126.5(8) . . ?
C52 N8 C48 119.8(13) . . ?
C52 N8 Pd2 126.2(11) . . ?
C48 N8 Pd2 113.8(9) . . ?
C2 C1 B2 117.3(10) . . ?
C2 C1 B4 118.8(11) . . ?
B2 C1 B4 114.2(10) . . ?
C2 C1 B6 118.9(10) . . ?
B2 C1 B6 64.1(8) . . ?
B4 C1 B6 111.8(11) . . ?
C2 C1 B5 119.6(10) . . ?
B2 C1 B5 113.9(10) . . ?
B4 C1 B5 60.9(10) . . ?
B6 C1 B5 60.9(9) . . ?
C2 C1 B3 116.2(9) . . ?
B2 C1 B3 61.8(8) . . ?
B4 C1 B3 64.6(9) . . ?
B6 C1 B3 115.0(10) . . ?
B5 C1 B3 114.8(10) . . ?
C7 B2 C1 103.1(10) . . ?
C7 B2 B3 59.3(8) . . ?
C1 B2 B3 60.0(8) . . ?
C7 B2 B6 105.5(10) . . ?
C1 B2 B6 58.2(8) . . ?
B3 B2 B6 108.8(11) . . ?
C7 B2 B11 59.7(8) . . ?
C1 B2 B11 104.5(9) . . ?
B3 B2 B11 109.2(11) . . ?
B6 B2 B11 59.3(8) . . ?
C7 B2 H2 124.3 . . ?
C1 B2 H2 125.0 . . ?
B3 B2 H2 120.2 . . ?
B6 B2 H2 122.4 . . ?
B11 B2 H2 122.0 . . ?
C7 B3 C1 100.8(10) . . ?
C7 B3 B2 58.2(8) . . ?
C1 B3 B2 58.2(8) . . ?
C7 B3 B8 58.6(9) . . ?
C1 B3 B8 102.9(10) . . ?
B2 B3 B8 106.3(11) . . ?
C7 B3 B4 103.4(11) . . ?
C1 B3 B4 57.0(8) . . ?
B2 B3 B4 105.2(11) . . ?
B8 B3 B4 59.1(9) . . ?
C7 B3 H3 125.4 . . ?
C1 B3 H3 126.2 . . ?
B2 B3 H3 122.6 . . ?
B8 B3 H3 123.0 . . ?
B4 B3 H3 123.8 . . ?
C1 B4 B5 59.7(10) . . ?
C1 B4 B9 104.4(14) . . ?
B5 B4 B9 59.2(11) . . ?
C1 B4 B8 103.6(12) . . ?
B5 B4 B8 108.7(14) . . ?
B9 B4 B8 61.6(10) . . ?
C1 B4 B3 58.4(8) . . ?
B5 B4 B3 108.8(13) . . ?
B9 B4 B3 108.1(12) . . ?
B8 B4 B3 58.7(9) . . ?
C1 B4 H4 125.1 . . ?
B5 B4 H4 120.8 . . ?
B9 B4 H4 122.2 . . ?
B8 B4 H4 122.4 . . ?
B3 B4 H4 121.7 . . ?
C1 B5 B9 105.8(12) . . ?
C1 B5 B4 59.5(9) . . ?
B9 B5 B4 61.2(11) . . ?
C1 B5 B6 59.5(9) . . ?
B9 B5 B6 107.5(13) . . ?
B4 B5 B6 109.5(12) . . ?
C1 B5 B10 106.3(11) . . ?
B9 B5 B10 58.9(11) . . ?
B4 B5 B10 109.3(13) . . ?
B6 B5 B10 60.4(10) . . ?
C1 B5 H5 123.6 . . ?
B9 B5 H5 122.7 . . ?
B4 B5 H5 120.1 . . ?
B6 B5 H5 121.2 . . ?
B10 B5 H5 122.0 . . ?
C1 B6 B5 59.6(9) . . ?
C1 B6 B10 107.2(13) . . ?
B5 B6 B10 61.5(10) . . ?
C1 B6 B11 105.0(10) . . ?
B5 B6 B11 108.2(13) . . ?
B10 B6 B11 59.5(9) . . ?
C1 B6 B2 57.7(8) . . ?
B5 B6 B2 107.7(12) . . ?
B10 B6 B2 108.5(11) . . ?
B11 B6 B2 60.4(8) . . ?
C1 B6 H6 124.0 . . ?
B5 B6 H6 120.9 . . ?
B10 B6 H6 121.1 . . ?
B11 B6 H6 122.6 . . ?
B2 B6 H6 122.0 . . ?
C10 C7 B2 118.9(10) . . ?
C10 C7 B8 120.2(11) . . ?
B2 C7 B8 113.0(11) . . ?
C10 C7 B3 119.8(10) . . ?
B2 C7 B3 62.5(8) . . ?
B8 C7 B3 62.6(9) . . ?
C10 C7 B12 116.4(10) . . ?
B2 C7 B12 113.9(10) . . ?
B8 C7 B12 61.6(10) . . ?
B3 C7 B12 114.5(10) . . ?
C10 C7 B11 116.5(11) . . ?
B2 C7 B11 63.6(8) . . ?
B8 C7 B11 111.7(11) . . ?
B3 C7 B11 115.0(10) . . ?
B12 C7 B11 61.2(9) . . ?
C7 B8 B12 60.1(9) . . ?
C7 B8 B3 58.8(9) . . ?
B12 B8 B3 110.0(13) . . ?
C7 B8 B4 105.9(13) . . ?
B12 B8 B4 107.9(14) . . ?
B3 B8 B4 62.2(9) . . ?
C7 B8 B9 104.4(14) . . ?
B12 B8 B9 59.3(11) . . ?
B3 B8 B9 108.6(13) . . ?
B4 B8 B9 58.6(11) . . ?
C7 B8 H8 124.2 . . ?
B12 B8 H8 120.8 . . ?
B3 B8 H8 119.9 . . ?
B4 B8 H8 122.0 . . ?
B9 B8 H8 123.5 . . ?
B5 B9 B10 62.6(12) . . ?
B5 B9 B4 59.6(11) . . ?
B10 B9 B4 111.0(14) . . ?
B5 B9 B12 111.1(15) . . ?
B10 B9 B12 62.4(11) . . ?
B4 B9 B12 108.6(12) . . ?
B5 B9 B8 107.7(13) . . ?
B10 B9 B8 109.7(13) . . ?
B4 B9 B8 59.9(10) . . ?
B12 B9 B8 58.9(10) . . ?
B5 B9 H9 120.6 . . ?
B10 B9 H9 118.7 . . ?
B4 B9 H9 121.4 . . ?
B12 B9 H9 120.6 . . ?
B8 B9 H9 122.6 . . ?
B9 B10 B11 106.9(12) . . ?
B9 B10 B6 105.2(13) . . ?
B11 B10 B6 60.7(9) . . ?
B9 B10 B5 58.5(11) . . ?
B11 B10 B5 106.5(11) . . ?
B6 B10 B5 58.1(10) . . ?
B9 B10 B12 59.9(11) . . ?
B11 B10 B12 59.2(9) . . ?
B6 B10 B12 106.7(11) . . ?
B5 B10 B12 105.9(13) . . ?
B9 B10 H10 122.9 . . ?
B11 B10 H10 121.9 . . ?
B6 B10 H10 122.9 . . ?
B5 B10 H10 123.5 . . ?
B12 B10 H10 122.5 . . ?
C7 B11 B10 107.0(12) . . ?
C7 B11 B12 59.2(9) . . ?
B10 B11 B12 61.7(10) . . ?
C7 B11 B6 103.9(11) . . ?
B10 B11 B6 59.9(9) . . ?
B12 B11 B6 108.0(12) . . ?
C7 B11 B2 56.7(7) . . ?
B10 B11 B2 108.8(11) . . ?
B12 B11 B2 106.7(11) . . ?
B6 B11 B2 60.3(8) . . ?
C7 B11 H11 124.8 . . ?
B10 B11 H11 120.6 . . ?
B12 B11 H11 121.3 . . ?
B6 B11 H11 122.7 . . ?
B2 B11 H11 122.4 . . ?
C7 B12 B8 58.3(9) . . ?
C7 B12 B9 105.0(11) . . ?
B8 B12 B9 61.7(10) . . ?
C7 B12 B11 59.6(8) . . ?
B8 B12 B11 107.8(11) . . ?
B9 B12 B11 105.1(12) . . ?
C7 B12 B10 105.3(11) . . ?
B8 B12 B10 108.2(12) . . ?
B9 B12 B10 57.7(10) . . ?
B11 B12 B10 59.1(9) . . ?
C7 B12 H12 123.9 . . ?
B8 B12 H12 120.7 . . ?
B9 B12 H12 123.5 . . ?
B11 B12 H12 122.5 . . ?
B10 B12 H12 123.0 . . ?
C17 B13 C18 101.9(9) . . ?
C17 B13 B14 57.8(7) . . ?
C18 B13 B14 58.7(7) . . ?
C17 B13 B21 105.0(10) . . ?
C18 B13 B21 59.5(7) . . ?
B14 B13 B21 107.8(10) . . ?
C17 B13 B17 58.3(8) . . ?
C18 B13 B17 105.1(9) . . ?
B14 B13 B17 106.3(10) . . ?
B21 B13 B17 60.1(8) . . ?
C17 B13 H13 125.5 . . ?
C18 B13 H13 124.6 . . ?
B14 B13 H13 122.2 . . ?
B21 B13 H13 121.7 . . ?
B17 B13 H13 122.7 . . ?
C17 B14 C18 103.9(10) . . ?
C17 B14 B15 59.9(7) . . ?
C18 B14 B15 106.1(9) . . ?
C17 B14 B13 59.8(8) . . ?
C18 B14 B13 59.5(8) . . ?
B15 B14 B13 109.7(10) . . ?
C17 B14 B18 105.9(10) . . ?
C18 B14 B18 59.1(7) . . ?
B15 B14 B18 59.6(8) . . ?
B13 B14 B18 108.7(10) . . ?
C17 B14 H14 123.9 . . ?
C18 B14 H14 124.2 . . ?
B15 B14 H14 121.4 . . ?
B13 B14 H14 120.4 . . ?
B18 B14 H14 122.1 . . ?
C17 B15 B18 105.1(10) . . ?
C17 B15 B14 57.9(7) . . ?
B18 B15 B14 60.5(8) . . ?
C17 B15 B16 59.1(7) . . ?
B18 B15 B16 107.4(10) . . ?
B14 B15 B16 107.0(10) . . ?
C17 B15 B19 105.7(9) . . ?
B18 B15 B19 60.1(8) . . ?
B14 B15 B19 108.4(10) . . ?
B16 B15 B19 59.8(8) . . ?
C17 B15 H15 124.4 . . ?
B18 B15 H15 122.3 . . ?
B14 B15 H15 121.8 . . ?
B16 B15 H15 122.1 . . ?
B19 B15 H15 121.8 . . ?
C17 B16 B17 58.7(7) . . ?
C17 B16 B15 58.6(7) . . ?
B17 B16 B15 107.9(10) . . ?
C17 B16 B19 105.8(9) . . ?
B17 B16 B19 109.1(10) . . ?
B15 B16 B19 60.4(8) . . ?
C17 B16 B20 105.8(10) . . ?
B17 B16 B20 60.9(8) . . ?
B15 B16 B20 108.4(10) . . ?
B19 B16 B20 60.3(8) . . ?
C17 B16 H16 124.3 . . ?
B17 B16 H16 121.1 . . ?
B15 B16 H16 121.6 . . ?
B19 B16 H16 121.6 . . ?
B20 B16 H16 121.7 . . ?
C17 B17 B16 60.0(8) . . ?
C17 B17 B21 105.4(10) . . ?
B16 B17 B21 108.3(10) . . ?
C17 B17 B13 59.0(7) . . ?
B16 B17 B13 109.1(10) . . ?
B21 B17 B13 59.8(8) . . ?
C17 B17 B20 106.6(10) . . ?
B16 B17 B20 60.6(8) . . ?
B21 B17 B20 59.7(8) . . ?
B13 B17 B20 108.2(11) . . ?
C17 B17 H17 123.5 . . ?
B16 B17 H17 120.6 . . ?
B21 B17 H17 122.6 . . ?
B13 B17 H17 121.3 . . ?
B20 B17 H17 121.8 . . ?
C18 B18 B15 105.9(10) . . ?
C18 B18 B14 58.7(7) . . ?
B15 B18 B14 59.8(8) . . ?
C18 B18 B19 106.5(10) . . ?
B15 B18 B19 61.1(8) . . ?
B14 B18 B19 108.7(10) . . ?
C18 B18 B22 58.2(7) . . ?
B15 B18 B22 110.2(11) . . ?
B14 B18 B22 107.6(10) . . ?
B19 B18 B22 61.8(8) . . ?
C18 B18 H18 124.4 . . ?
B15 B18 H18 121.2 . . ?
B14 B18 H18 122.0 . . ?
B19 B18 H18 120.8 . . ?
B22 B18 H18 120.8 . . ?
B18 B19 B16 106.4(9) . . ?
B18 B19 B20 107.2(11) . . ?
B16 B19 B20 59.9(8) . . ?
B18 B19 B15 58.8(7) . . ?
B16 B19 B15 59.7(7) . . ?
B20 B19 B15 107.6(9) . . ?
B18 B19 B22 59.3(8) . . ?
B16 B19 B22 107.0(10) . . ?
B20 B19 B22 59.9(8) . . ?
B15 B19 B22 106.5(10) . . ?
B18 B19 H19 122.8 . . ?
B16 B19 H19 122.3 . . ?
B20 B19 H19 121.7 . . ?
B15 B19 H19 122.5 . . ?
B22 B19 H19 122.5 . . ?
B21 B20 B16 106.8(10) . . ?
B21 B20 B17 59.8(9) . . ?
B16 B20 B17 58.5(8) . . ?
B21 B20 B19 108.3(11) . . ?
B16 B20 B19 59.8(8) . . ?
B17 B20 B19 106.9(10) . . ?
B21 B20 B22 59.4(9) . . ?
B16 B20 B22 107.8(11) . . ?
B17 B20 B22 107.0(11) . . ?
B19 B20 B22 61.1(9) . . ?
B21 B20 H20 122.0 . . ?
B16 B20 H20 122.6 . . ?
B17 B20 H20 122.9 . . ?
B19 B20 H20 121.4 . . ?
B22 B20 H20 121.6 . . ?
C18 B21 B13 58.8(7) . . ?
C18 B21 B20 105.4(10) . . ?
B13 B21 B20 109.1(10) . . ?
C18 B21 B22 58.1(7) . . ?
B13 B21 B22 108.2(10) . . ?
B20 B21 B22 61.2(9) . . ?
C18 B21 B17 104.7(9) . . ?
B13 B21 B17 60.1(8) . . ?
B20 B21 B17 60.5(8) . . ?
B22 B21 B17 108.9(11) . . ?
C18 B21 H21 125.1 . . ?
B13 B21 H21 121.2 . . ?
B20 B21 H21 121.3 . . ?
B22 B21 H21 121.1 . . ?
B17 B21 H21 122.1 . . ?
C18 B22 B21 59.7(7) . . ?
C18 B22 B18 58.9(7) . . ?
B21 B22 B18 107.5(9) . . ?
C18 B22 B20 105.3(10) . . ?
B21 B22 B20 59.4(8) . . ?
B18 B22 B20 106.1(10) . . ?
C18 B22 B19 104.6(9) . . ?
B21 B22 B19 106.6(10) . . ?
B18 B22 B19 58.8(8) . . ?
B20 B22 B19 59.0(8) . . ?
C18 B22 H22 123.7 . . ?
B21 B22 H22 121.7 . . ?
B18 B22 H22 122.5 . . ?
B20 B22 H22 123.1 . . ?
B19 B22 H22 123.4 . . ?
N1 C2 C1 115.6(11) . . ?
N1 C2 S1 129.2(9) . . ?
C1 C2 S1 115.2(9) . . ?
C9 C3 N1 122.0(12) . . ?
C9 C3 C4 119.1(13) . . ?
N1 C3 C4 118.8(13) . . ?
C5 C4 C3 119.1(15) . . ?
C5 C4 H4A 120.5 . . ?
C3 C4 H4A 120.5 . . ?
C6 C5 C4 121.3(16) . . ?
C6 C5 H5A 119.3 . . ?
C4 C5 H5A 119.3 . . ?
C5 C6 C8 118.5(17) . . ?
C5 C6 H6A 120.8 . . ?
C8 C6 H6A 120.8 . . ?
C6 C8 C9 123.0(18) . . ?
C6 C8 H8A 118.5 . . ?
C9 C8 H8A 118.5 . . ?
C8 C9 C3 118.9(15) . . ?
C8 C9 H9A 120.6 . . ?
C3 C9 H9A 120.6 . . ?
N2 C10 C7 113.8(11) . . ?
N2 C10 S2 133.6(10) . . ?
C7 C10 S2 112.5(9) . . ?
C12 C11 C16 119.8(13) . . ?
C12 C11 N2 118.5(13) . . ?
C16 C11 N2 121.5(13) . . ?
C11 C12 C13 121.0(15) . . ?
C11 C12 H12A 119.5 . . ?
C13 C12 H12A 119.5 . . ?
C14 C13 C12 118.9(15) . . ?
C14 C13 H13A 120.5 . . ?
C12 C13 H13A 120.5 . . ?
C13 C14 C15 121.5(15) . . ?
C13 C14 H14A 119.3 . . ?
C15 C14 H14A 119.3 . . ?
C14 C15 C16 120.6(16) . . ?
C14 C15 H15A 119.7 . . ?
C16 C15 H15A 119.7 . . ?
C11 C16 C15 118.1(15) . . ?
C11 C16 H16A 121.0 . . ?
C15 C16 H16A 121.0 . . ?
C19 C17 B14 118.0(9) . . ?
C19 C17 B17 120.1(10) . . ?
B14 C17 B17 113.7(10) . . ?
C19 C17 B13 120.0(9) . . ?
B14 C17 B13 62.4(8) . . ?
B17 C17 B13 62.7(8) . . ?
C19 C17 B15 116.3(9) . . ?
B14 C17 B15 62.3(8) . . ?
B17 C17 B15 113.1(9) . . ?
B13 C17 B15 113.8(9) . . ?
C19 C17 B16 118.1(10) . . ?
B14 C17 B16 113.2(9) . . ?
B17 C17 B16 61.3(8) . . ?
B13 C17 B16 113.1(9) . . ?
B15 C17 B16 62.3(8) . . ?
C26 C18 B22 120.3(9) . . ?
C26 C18 B14 116.5(9) . . ?
B22 C18 B14 114.4(10) . . ?
C26 C18 B18 119.5(10) . . ?
B22 C18 B18 62.9(8) . . ?
B14 C18 B18 62.2(8) . . ?
C26 C18 B13 116.2(9) . . ?
B22 C18 B13 114.1(10) . . ?
B14 C18 B13 61.8(8) . . ?
B18 C18 B13 113.2(9) . . ?
C26 C18 B21 120.2(9) . . ?
B22 C18 B21 62.2(8) . . ?
B14 C18 B21 112.1(9) . . ?
B18 C18 B21 112.7(9) . . ?
B13 C18 B21 61.8(7) . . ?
N3 C19 C17 115.1(10) . . ?
N3 C19 S3 130.0(9) . . ?
C17 C19 S3 114.9(9) . . ?
C21 C20 C25 119.5(13) . . ?
C21 C20 N3 122.8(13) . . ?
C25 C20 N3 117.6(14) . . ?
C20 C21 C22 121.6(17) . . ?
C20 C21 H21A 119.2 . . ?
C22 C21 H21A 119.2 . . ?
C23 C22 C21 119(2) . . ?
C23 C22 H22A 120.5 . . ?
C21 C22 H22A 120.5 . . ?
C22 C23 C24 120.1(17) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C25 C24 C23 119.6(18) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C24 C25 C20 119.9(17) . . ?
C24 C25 H25 120.1 . . ?
C20 C25 H25 120.1 . . ?
N4 C26 C18 112.9(10) . . ?
N4 C26 S4 130.6(9) . . ?
C18 C26 S4 116.5(8) . . ?
C32 C27 C28 119.8(14) . . ?
C32 C27 N4 120.2(13) . . ?
C28 C27 N4 119.7(13) . . ?
C29 C28 C27 118.7(15) . . ?
C29 C28 H28 120.7 . . ?
C27 C28 H28 120.7 . . ?
C28 C29 C30 121.4(16) . . ?
C28 C29 H29 119.3 . . ?
C30 C29 H29 119.3 . . ?
C31 C30 C29 120.2(16) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C30 C31 C32 119.3(16) . . ?
C30 C31 H31 120.4 . . ?
C32 C31 H31 120.4 . . ?
C27 C32 C31 120.6(15) . . ?
C27 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
N5 C33 C34 121.3(13) . . ?
N5 C33 H33 119.3 . . ?
C34 C33 H33 119.3 . . ?
C33 C34 C35 121.5(13) . . ?
C33 C34 H34 119.2 . . ?
C35 C34 H34 119.2 . . ?
C36 C35 C34 115.3(15) . . ?
C36 C35 H35 122.3 . . ?
C34 C35 H35 122.3 . . ?
C35 C36 C37 121.5(15) . . ?
C35 C36 H36 119.3 . . ?
C37 C36 H36 119.3 . . ?
N5 C37 C36 120.4(12) . . ?
N5 C37 C38 118.1(12) . . ?
C36 C37 C38 121.5(13) . . ?
C39 C38 N6 121.2(11) . . ?
C39 C38 C37 125.7(13) . . ?
N6 C38 C37 113.1(11) . . ?
C38 C39 C40 120.2(14) . . ?
C38 C39 H39 119.9 . . ?
C40 C39 H39 119.9 . . ?
C41 C40 C39 119.0(13) . . ?
C41 C40 H40 120.5 . . ?
C39 C40 H40 120.5 . . ?
C40 C41 C42 119.2(13) . . ?
C40 C41 H41 120.4 . . ?
C42 C41 H41 120.4 . . ?
N6 C42 C41 123.1(13) . . ?
N6 C42 H42 118.5 . . ?
C41 C42 H42 118.5 . . ?
C44 C43 N7 120.9(14) . . ?
C44 C43 H43 119.5 . . ?
N7 C43 H43 119.5 . . ?
C43 C44 C45 121.3(15) . . ?
C43 C44 H44 119.3 . . ?
C45 C44 H44 119.3 . . ?
C46 C45 C44 118.2(14) . . ?
C46 C45 H45 120.9 . . ?
C44 C45 H45 120.9 . . ?
C45 C46 C47 120.6(14) . . ?
C45 C46 H46 119.7 . . ?
C47 C46 H46 119.7 . . ?
N7 C47 C46 120.3(13) . . ?
N7 C47 C48 116.5(12) . . ?
C46 C47 C48 123.1(14) . . ?
N8 C48 C49 117.8(15) . . ?
N8 C48 C47 115.1(13) . . ?
C49 C48 C47 126.9(15) . . ?
C50 C49 C48 119.3(18) . . ?
C50 C49 H49 120.3 . . ?
C48 C49 H49 120.3 . . ?
C51 C50 C49 120.6(19) . . ?
C51 C50 H50 119.7 . . ?
C49 C50 H50 119.7 . . ?
C52 C51 C50 118.7(18) . . ?
C52 C51 H51 120.7 . . ?
C50 C51 H51 120.7 . . ?
C51 C52 N8 123.5(17) . . ?
C51 C52 H52 118.3 . . ?
N8 C52 H52 118.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 C1 B2 C7 149.0(10) . . . . ?
B4 C1 B2 C7 3.2(13) . . . . ?
B6 C1 B2 C7 -100.3(10) . . . . ?
B5 C1 B2 C7 -64.1(13) . . . . ?
B3 C1 B2 C7 42.4(9) . . . . ?
C2 C1 B2 B3 106.6(11) . . . . ?
B4 C1 B2 B3 -39.1(11) . . . . ?
B6 C1 B2 B3 -142.7(11) . . . . ?
B5 C1 B2 B3 -106.5(12) . . . . ?
C2 C1 B2 B6 -110.7(12) . . . . ?
B4 C1 B2 B6 103.5(12) . . . . ?
B5 C1 B2 B6 36.2(12) . . . . ?
B3 C1 B2 B6 142.7(11) . . . . ?
C2 C1 B2 B11 -149.3(11) . . . . ?
B4 C1 B2 B11 64.9(13) . . . . ?
B6 C1 B2 B11 -38.6(10) . . . . ?
B5 C1 B2 B11 -2.4(14) . . . . ?
B3 C1 B2 B11 104.0(11) . . . . ?
C2 C1 B3 C7 -149.8(10) . . . . ?
B2 C1 B3 C7 -41.4(9) . . . . ?
B4 C1 B3 C7 99.0(11) . . . . ?
B6 C1 B3 C7 -4.4(13) . . . . ?
B5 C1 B3 C7 63.6(13) . . . . ?
C2 C1 B3 B2 -108.5(11) . . . . ?
B4 C1 B3 B2 140.4(11) . . . . ?
B6 C1 B3 B2 37.0(10) . . . . ?
B5 C1 B3 B2 104.9(12) . . . . ?
C2 C1 B3 B8 150.2(11) . . . . ?
B2 C1 B3 B8 -101.3(11) . . . . ?
B4 C1 B3 B8 39.1(11) . . . . ?
B6 C1 B3 B8 -64.3(13) . . . . ?
B5 C1 B3 B8 3.6(15) . . . . ?
C2 C1 B3 B4 111.1(13) . . . . ?
B2 C1 B3 B4 -140.4(11) . . . . ?
B6 C1 B3 B4 -103.4(12) . . . . ?
B5 C1 B3 B4 -35.5(13) . . . . ?
C1 B2 B3 C7 130.2(10) . . . . ?
B6 B2 B3 C7 97.2(11) . . . . ?
B11 B2 B3 C7 34.1(9) . . . . ?
C7 B2 B3 C1 -130.2(10) . . . . ?
B6 B2 B3 C1 -33.0(9) . . . . ?
B11 B2 B3 C1 -96.1(10) . . . . ?
C7 B2 B3 B8 -34.9(9) . . . . ?
C1 B2 B3 B8 95.3(10) . . . . ?
B6 B2 B3 B8 62.3(13) . . . . ?
B11 B2 B3 B8 -0.8(13) . . . . ?
C7 B2 B3 B4 -96.6(11) . . . . ?
C1 B2 B3 B4 33.6(9) . . . . ?
B6 B2 B3 B4 0.7(14) . . . . ?
B11 B2 B3 B4 -62.5(12) . . . . ?
C2 C1 B4 B5 109.9(12) . . . . ?
B2 C1 B4 B5 -104.9(12) . . . . ?
B6 C1 B4 B5 -34.6(11) . . . . ?
B3 C1 B4 B5 -142.9(12) . . . . ?
C2 C1 B4 B9 150.1(11) . . . . ?
B2 C1 B4 B9 -64.7(14) . . . . ?
B6 C1 B4 B9 5.7(14) . . . . ?
B5 C1 B4 B9 40.3(11) . . . . ?
B3 C1 B4 B9 -102.7(12) . . . . ?
C2 C1 B4 B8 -146.2(11) . . . . ?
B2 C1 B4 B8 -1.0(15) . . . . ?
B6 C1 B4 B8 69.3(14) . . . . ?
B5 C1 B4 B8 103.9(14) . . . . ?
B3 C1 B4 B8 -39.0(11) . . . . ?
C2 C1 B4 B3 -107.2(11) . . . . ?
B2 C1 B4 B3 38.0(10) . . . . ?
B6 C1 B4 B3 108.3(11) . . . . ?
B5 C1 B4 B3 142.9(12) . . . . ?
C7 B3 B4 C1 -94.3(10) . . . . ?
B2 B3 B4 C1 -34.1(10) . . . . ?
B8 B3 B4 C1 -134.3(13) . . . . ?
C7 B3 B4 B5 -61.0(13) . . . . ?
C1 B3 B4 B5 33.4(10) . . . . ?
B2 B3 B4 B5 -0.8(15) . . . . ?
B8 B3 B4 B5 -100.9(14) . . . . ?
C7 B3 B4 B9 1.7(16) . . . . ?
C1 B3 B4 B9 96.1(15) . . . . ?
B2 B3 B4 B9 61.9(15) . . . . ?
B8 B3 B4 B9 -38.2(13) . . . . ?
C7 B3 B4 B8 39.9(11) . . . . ?
C1 B3 B4 B8 134.3(13) . . . . ?
B2 B3 B4 B8 100.1(13) . . . . ?
C2 C1 B5 B9 -150.1(13) . . . . ?
B2 C1 B5 B9 63.8(17) . . . . ?
B4 C1 B5 B9 -41.6(13) . . . . ?
B6 C1 B5 B9 101.3(15) . . . . ?
B3 C1 B5 B9 -4.7(18) . . . . ?
C2 C1 B5 B4 -108.5(13) . . . . ?
B2 C1 B5 B4 105.5(12) . . . . ?
B6 C1 B5 B4 142.9(12) . . . . ?
B3 C1 B5 B4 36.9(12) . . . . ?
C2 C1 B5 B6 108.6(13) . . . . ?
B2 C1 B5 B6 -37.4(11) . . . . ?
B4 C1 B5 B6 -142.9(12) . . . . ?
B3 C1 B5 B6 -106.0(12) . . . . ?
C2 C1 B5 B10 148.4(12) . . . . ?
B2 C1 B5 B10 2.3(17) . . . . ?
B4 C1 B5 B10 -103.1(14) . . . . ?
B6 C1 B5 B10 39.8(12) . . . . ?
B3 C1 B5 B10 -66.3(16) . . . . ?
B9 B4 B5 C1 -133.2(13) . . . . ?
B8 B4 B5 C1 -95.2(12) . . . . ?
B3 B4 B5 C1 -32.9(10) . . . . ?
C1 B4 B5 B9 133.2(13) . . . . ?
B8 B4 B5 B9 38.0(12) . . . . ?
B3 B4 B5 B9 100.3(13) . . . . ?
C1 B4 B5 B6 33.5(11) . . . . ?
B9 B4 B5 B6 -99.7(14) . . . . ?
B8 B4 B5 B6 -61.7(16) . . . . ?
B3 B4 B5 B6 0.6(16) . . . . ?
C1 B4 B5 B10 98.0(13) . . . . ?
B9 B4 B5 B10 -35.2(12) . . . . ?
B8 B4 B5 B10 2.8(17) . . . . ?
B3 B4 B5 B10 65.1(15) . . . . ?
C2 C1 B6 B5 -109.8(12) . . . . ?
B2 C1 B6 B5 141.8(12) . . . . ?
B4 C1 B6 B5 34.6(11) . . . . ?
B3 C1 B6 B5 105.7(12) . . . . ?
C2 C1 B6 B10 -150.3(10) . . . . ?
B2 C1 B6 B10 101.3(11) . . . . ?
B4 C1 B6 B10 -5.9(14) . . . . ?
B5 C1 B6 B10 -40.5(11) . . . . ?
B3 C1 B6 B10 65.2(13) . . . . ?
C2 C1 B6 B11 147.6(11) . . . . ?
B2 C1 B6 B11 39.2(10) . . . . ?
B4 C1 B6 B11 -68.0(13) . . . . ?
B5 C1 B6 B11 -102.6(13) . . . . ?
B3 C1 B6 B11 3.1(14) . . . . ?
C2 C1 B6 B2 108.4(11) . . . . ?
B4 C1 B6 B2 -107.2(11) . . . . ?
B5 C1 B6 B2 -141.8(12) . . . . ?
B3 C1 B6 B2 -36.1(10) . . . . ?
B9 B5 B6 C1 -98.4(13) . . . . ?
B4 B5 B6 C1 -33.5(11) . . . . ?
B10 B5 B6 C1 -135.1(12) . . . . ?
C1 B5 B6 B10 135.1(12) . . . . ?
B9 B5 B6 B10 36.7(12) . . . . ?
B4 B5 B6 B10 101.6(13) . . . . ?
C1 B5 B6 B11 97.1(10) . . . . ?
B9 B5 B6 B11 -1.3(15) . . . . ?
B4 B5 B6 B11 63.6(14) . . . . ?
B10 B5 B6 B11 -38.0(11) . . . . ?
C1 B5 B6 B2 33.3(10) . . . . ?
B9 B5 B6 B2 -65.1(15) . . . . ?
B4 B5 B6 B2 -0.2(16) . . . . ?
B10 B5 B6 B2 -101.8(12) . . . . ?
C7 B2 B6 C1 96.0(11) . . . . ?
B3 B2 B6 C1 33.7(10) . . . . ?
B11 B2 B6 C1 135.4(12) . . . . ?
C7 B2 B6 B5 61.9(13) . . . . ?
C1 B2 B6 B5 -34.0(10) . . . . ?
B3 B2 B6 B5 -0.3(15) . . . . ?
B11 B2 B6 B5 101.3(13) . . . . ?
C7 B2 B6 B10 -3.1(15) . . . . ?
C1 B2 B6 B10 -99.1(13) . . . . ?
B3 B2 B6 B10 -65.4(14) . . . . ?
B11 B2 B6 B10 36.3(12) . . . . ?
C7 B2 B6 B11 -39.4(11) . . . . ?
C1 B2 B6 B11 -135.4(12) . . . . ?
B3 B2 B6 B11 -101.7(12) . . . . ?
C1 B2 C7 C10 -153.5(10) . . . . ?
B3 B2 C7 C10 -110.7(12) . . . . ?
B6 B2 C7 C10 146.3(11) . . . . ?
B11 B2 C7 C10 107.1(12) . . . . ?
C1 B2 C7 B8 -4.4(13) . . . . ?
B3 B2 C7 B8 38.4(11) . . . . ?
B6 B2 C7 B8 -64.6(14) . . . . ?
B11 B2 C7 B8 -103.8(12) . . . . ?
C1 B2 C7 B3 -42.8(8) . . . . ?
B6 B2 C7 B3 -103.0(11) . . . . ?
B11 B2 C7 B3 -142.2(10) . . . . ?
C1 B2 C7 B12 63.5(13) . . . . ?
B3 B2 C7 B12 106.3(12) . . . . ?
B6 B2 C7 B12 3.3(15) . . . . ?
B11 B2 C7 B12 -35.9(11) . . . . ?
C1 B2 C7 B11 99.4(10) . . . . ?
B3 B2 C7 B11 142.2(10) . . . . ?
B6 B2 C7 B11 39.2(10) . . . . ?
C1 B3 C7 C10 150.6(11) . . . . ?
B2 B3 C7 C10 109.2(13) . . . . ?
B8 B3 C7 C10 -110.8(14) . . . . ?
B4 B3 C7 C10 -151.0(12) . . . . ?
C1 B3 C7 B2 41.4(8) . . . . ?
B8 B3 C7 B2 139.9(11) . . . . ?
B4 B3 C7 B2 99.7(11) . . . . ?
C1 B3 C7 B8 -98.6(11) . . . . ?
B2 B3 C7 B8 -139.9(11) . . . . ?
B4 B3 C7 B8 -40.2(11) . . . . ?
C1 B3 C7 B12 -64.1(13) . . . . ?
B2 B3 C7 B12 -105.4(12) . . . . ?
B8 B3 C7 B12 34.5(12) . . . . ?
B4 B3 C7 B12 -5.7(14) . . . . ?
C1 B3 C7 B11 4.1(13) . . . . ?
B2 B3 C7 B11 -37.3(10) . . . . ?
B8 B3 C7 B11 102.7(12) . . . . ?
B4 B3 C7 B11 62.5(14) . . . . ?
C10 C7 B8 B12 -105.6(13) . . . . ?
B2 C7 B8 B12 105.7(11) . . . . ?
B3 C7 B8 B12 144.1(11) . . . . ?
B11 C7 B8 B12 36.3(11) . . . . ?
C10 C7 B8 B3 110.3(12) . . . . ?
B2 C7 B8 B3 -38.4(10) . . . . ?
B12 C7 B8 B3 -144.1(11) . . . . ?
B11 C7 B8 B3 -107.8(11) . . . . ?
C10 C7 B8 B4 152.6(12) . . . . ?
B2 C7 B8 B4 4.0(16) . . . . ?
B3 C7 B8 B4 42.3(11) . . . . ?
B12 C7 B8 B4 -101.8(14) . . . . ?
B11 C7 B8 B4 -65.5(14) . . . . ?
C10 C7 B8 B9 -146.5(12) . . . . ?
B2 C7 B8 B9 64.8(14) . . . . ?
B3 C7 B8 B9 103.2(13) . . . . ?
B12 C7 B8 B9 -40.9(11) . . . . ?
B11 C7 B8 B9 -4.6(15) . . . . ?
C1 B3 B8 C7 95.0(10) . . . . ?
B2 B3 B8 C7 34.7(9) . . . . ?
B4 B3 B8 C7 133.0(13) . . . . ?
C7 B3 B8 B12 -32.7(10) . . . . ?
C1 B3 B8 B12 62.2(13) . . . . ?
B2 B3 B8 B12 2.0(14) . . . . ?
B4 B3 B8 B12 100.2(14) . . . . ?
C7 B3 B8 B4 -133.0(13) . . . . ?
C1 B3 B8 B4 -38.0(11) . . . . ?
B2 B3 B8 B4 -98.2(12) . . . . ?
C7 B3 B8 B9 -96.0(14) . . . . ?
C1 B3 B8 B9 -1.0(15) . . . . ?
B2 B3 B8 B9 -61.2(15) . . . . ?
B4 B3 B8 B9 37.0(13) . . . . ?
C1 B4 B8 C7 -1.7(15) . . . . ?
B5 B4 B8 C7 60.5(15) . . . . ?
B9 B4 B8 C7 97.5(14) . . . . ?
B3 B4 B8 C7 -40.6(10) . . . . ?
C1 B4 B8 B12 -64.8(14) . . . . ?
B5 B4 B8 B12 -2.5(16) . . . . ?
B9 B4 B8 B12 34.4(12) . . . . ?
B3 B4 B8 B12 -103.6(13) . . . . ?
C1 B4 B8 B3 38.9(10) . . . . ?
B5 B4 B8 B3 101.1(13) . . . . ?
B9 B4 B8 B3 138.0(15) . . . . ?
C1 B4 B8 B9 -99.2(15) . . . . ?
B5 B4 B8 B9 -37.0(13) . . . . ?
B3 B4 B8 B9 -138.0(15) . . . . ?
C1 B5 B9 B10 -99.8(13) . . . . ?
B4 B5 B9 B10 -140.5(12) . . . . ?
B6 B5 B9 B10 -37.4(11) . . . . ?
C1 B5 B9 B4 40.7(12) . . . . ?
B6 B5 B9 B4 103.1(13) . . . . ?
B10 B5 B9 B4 140.5(12) . . . . ?
C1 B5 B9 B12 -59.1(18) . . . . ?
B4 B5 B9 B12 -99.8(14) . . . . ?
B6 B5 B9 B12 3.3(18) . . . . ?
B10 B5 B9 B12 40.7(12) . . . . ?
C1 B5 B9 B8 3.7(19) . . . . ?
B4 B5 B9 B8 -37.0(13) . . . . ?
B6 B5 B9 B8 66.1(17) . . . . ?
B10 B5 B9 B8 103.5(14) . . . . ?
C1 B4 B9 B5 -40.5(11) . . . . ?
B8 B4 B9 B5 -138.5(15) . . . . ?
B3 B4 B9 B5 -101.5(14) . . . . ?
C1 B4 B9 B10 -3.3(16) . . . . ?
B5 B4 B9 B10 37.2(13) . . . . ?
B8 B4 B9 B10 -101.2(14) . . . . ?
B3 B4 B9 B10 -64.3(16) . . . . ?
C1 B4 B9 B12 63.5(16) . . . . ?
B5 B4 B9 B12 104.1(16) . . . . ?
B8 B4 B9 B12 -34.4(13) . . . . ?
B3 B4 B9 B12 2.5(18) . . . . ?
C1 B4 B9 B8 97.9(13) . . . . ?
B5 B4 B9 B8 138.5(15) . . . . ?
B3 B4 B9 B8 36.9(12) . . . . ?
C7 B8 B9 B5 -63.1(17) . . . . ?
B12 B8 B9 B5 -104.4(16) . . . . ?
B3 B8 B9 B5 -1.7(19) . . . . ?
B4 B8 B9 B5 36.9(14) . . . . ?
C7 B8 B9 B10 3.4(17) . . . . ?
B12 B8 B9 B10 -37.8(13) . . . . ?
B3 B8 B9 B10 64.8(16) . . . . ?
B4 B8 B9 B10 103.5(15) . . . . ?
C7 B8 B9 B4 -100.0(13) . . . . ?
B12 B8 B9 B4 -141.3(14) . . . . ?
B3 B8 B9 B4 -38.6(13) . . . . ?
C7 B8 B9 B12 41.3(11) . . . . ?
B3 B8 B9 B12 102.7(13) . . . . ?
B4 B8 B9 B12 141.3(14) . . . . ?
B5 B9 B10 B11 99.3(13) . . . . ?
B4 B9 B10 B11 63.3(16) . . . . ?
B12 B9 B10 B11 -37.4(11) . . . . ?
B8 B9 B10 B11 -1.0(17) . . . . ?
B5 B9 B10 B6 35.9(11) . . . . ?
B4 B9 B10 B6 -0.1(16) . . . . ?
B12 B9 B10 B6 -100.8(11) . . . . ?
B8 B9 B10 B6 -64.4(16) . . . . ?
B4 B9 B10 B5 -36.0(12) . . . . ?
B12 B9 B10 B5 -136.6(12) . . . . ?
B8 B9 B10 B5 -100.3(14) . . . . ?
B5 B9 B10 B12 136.6(12) . . . . ?
B4 B9 B10 B12 100.6(13) . . . . ?
B8 B9 B10 B12 36.4(12) . . . . ?
C1 B6 B10 B9 3.5(14) . . . . ?
B5 B6 B10 B9 -36.1(11) . . . . ?
B11 B6 B10 B9 101.1(13) . . . . ?
B2 B6 B10 B9 64.5(15) . . . . ?
C1 B6 B10 B11 -97.6(11) . . . . ?
B5 B6 B10 B11 -137.2(13) . . . . ?
B2 B6 B10 B11 -36.7(11) . . . . ?
C1 B6 B10 B5 39.6(11) . . . . ?
B11 B6 B10 B5 137.2(13) . . . . ?
B2 B6 B10 B5 100.5(13) . . . . ?
C1 B6 B10 B12 -59.0(15) . . . . ?
B5 B6 B10 B12 -98.6(14) . . . . ?
B11 B6 B10 B12 38.6(11) . . . . ?
B2 B6 B10 B12 1.9(17) . . . . ?
C1 B5 B10 B9 98.9(13) . . . . ?
B4 B5 B10 B9 36.2(12) . . . . ?
B6 B5 B10 B9 138.2(12) . . . . ?
C1 B5 B10 B11 -1.2(17) . . . . ?
B9 B5 B10 B11 -100.1(14) . . . . ?
B4 B5 B10 B11 -63.9(17) . . . . ?
B6 B5 B10 B11 38.2(12) . . . . ?
C1 B5 B10 B6 -39.3(11) . . . . ?
B9 B5 B10 B6 -138.2(12) . . . . ?
B4 B5 B10 B6 -102.0(13) . . . . ?
C1 B5 B10 B12 60.8(15) . . . . ?
B9 B5 B10 B12 -38.1(11) . . . . ?
B4 B5 B10 B12 -1.9(16) . . . . ?
B6 B5 B10 B12 100.1(12) . . . . ?
C10 C7 B11 B10 147.6(11) . . . . ?
B2 C7 B11 B10 -101.6(12) . . . . ?
B8 C7 B11 B10 4.1(15) . . . . ?
B3 C7 B11 B10 -64.8(14) . . . . ?
B12 C7 B11 B10 40.6(11) . . . . ?
C10 C7 B11 B12 107.0(12) . . . . ?
B2 C7 B11 B12 -142.2(11) . . . . ?
B8 C7 B11 B12 -36.5(11) . . . . ?
B3 C7 B11 B12 -105.4(12) . . . . ?
C10 C7 B11 B6 -150.1(11) . . . . ?
B2 C7 B11 B6 -39.3(10) . . . . ?
B8 C7 B11 B6 66.4(14) . . . . ?
B3 C7 B11 B6 -2.5(15) . . . . ?
B12 C7 B11 B6 102.9(12) . . . . ?
C10 C7 B11 B2 -110.8(12) . . . . ?
B8 C7 B11 B2 105.8(12) . . . . ?
B3 C7 B11 B2 36.9(10) . . . . ?
B12 C7 B11 B2 142.2(11) . . . . ?
B9 B10 B11 C7 -1.8(16) . . . . ?
B6 B10 B11 C7 96.5(12) . . . . ?
B5 B10 B11 C7 59.6(15) . . . . ?
B12 B10 B11 C7 -39.4(11) . . . . ?
B9 B10 B11 B12 37.7(12) . . . . ?
B6 B10 B11 B12 136.0(13) . . . . ?
B5 B10 B11 B12 99.0(14) . . . . ?
B9 B10 B11 B6 -98.3(14) . . . . ?
B5 B10 B11 B6 -37.0(12) . . . . ?
B12 B10 B11 B6 -136.0(13) . . . . ?
B9 B10 B11 B2 -61.6(16) . . . . ?
B6 B10 B11 B2 36.7(11) . . . . ?
B5 B10 B11 B2 -0.3(17) . . . . ?
B12 B10 B11 B2 -99.2(12) . . . . ?
C1 B6 B11 C7 -0.4(13) . . . . ?
B5 B6 B11 C7 -62.8(13) . . . . ?
B10 B6 B11 C7 -101.8(13) . . . . ?
B2 B6 B11 C7 37.6(10) . . . . ?
C1 B6 B11 B10 101.4(13) . . . . ?
B5 B6 B11 B10 39.0(12) . . . . ?
B2 B6 B11 B10 139.3(13) . . . . ?
C1 B6 B11 B12 61.3(12) . . . . ?
B5 B6 B11 B12 -1.1(14) . . . . ?
B10 B6 B11 B12 -40.1(12) . . . . ?
B2 B6 B11 B12 99.3(11) . . . . ?
C1 B6 B11 B2 -38.0(9) . . . . ?
B5 B6 B11 B2 -100.4(12) . . . . ?
B10 B6 B11 B2 -139.3(13) . . . . ?
C1 B2 B11 C7 -96.8(10) . . . . ?
B3 B2 B11 C7 -33.9(9) . . . . ?
B6 B2 B11 C7 -134.9(12) . . . . ?
C7 B2 B11 B10 98.4(13) . . . . ?
C1 B2 B11 B10 1.6(14) . . . . ?
B3 B2 B11 B10 64.4(14) . . . . ?
B6 B2 B11 B10 -36.5(12) . . . . ?
C7 B2 B11 B12 33.3(10) . . . . ?
C1 B2 B11 B12 -63.5(12) . . . . ?
B3 B2 B11 B12 -0.6(13) . . . . ?
B6 B2 B11 B12 -101.6(12) . . . . ?
C7 B2 B11 B6 134.9(12) . . . . ?
C1 B2 B11 B6 38.1(10) . . . . ?
B3 B2 B11 B6 101.0(12) . . . . ?
C10 C7 B12 B8 111.7(13) . . . . ?
B2 C7 B12 B8 -104.3(13) . . . . ?
B3 C7 B12 B8 -34.9(11) . . . . ?
B11 C7 B12 B8 -141.1(12) . . . . ?
C10 C7 B12 B9 153.9(12) . . . . ?
B2 C7 B12 B9 -62.1(16) . . . . ?
B8 C7 B12 B9 42.2(13) . . . . ?
B3 C7 B12 B9 7.3(16) . . . . ?
B11 C7 B12 B9 -98.9(13) . . . . ?
C10 C7 B12 B11 -107.2(12) . . . . ?
B2 C7 B12 B11 36.9(11) . . . . ?
B8 C7 B12 B11 141.1(12) . . . . ?
B3 C7 B12 B11 106.2(12) . . . . ?
C10 C7 B12 B10 -146.1(12) . . . . ?
B2 C7 B12 B10 -2.1(16) . . . . ?
B8 C7 B12 B10 102.2(13) . . . . ?
B3 C7 B12 B10 67.3(14) . . . . ?
B11 C7 B12 B10 -39.0(11) . . . . ?
B3 B8 B12 C7 32.2(10) . . . . ?
B4 B8 B12 C7 98.4(13) . . . . ?
B9 B8 B12 C7 132.5(13) . . . . ?
C7 B8 B12 B9 -132.5(13) . . . . ?
B3 B8 B12 B9 -100.3(14) . . . . ?
B4 B8 B12 B9 -34.1(12) . . . . ?
C7 B8 B12 B11 -34.7(10) . . . . ?
B3 B8 B12 B11 -2.4(15) . . . . ?
B4 B8 B12 B11 63.8(14) . . . . ?
B9 B8 B12 B11 97.9(13) . . . . ?
C7 B8 B12 B10 -97.1(12) . . . . ?
B3 B8 B12 B10 -64.9(14) . . . . ?
B4 B8 B12 B10 1.3(15) . . . . ?
B9 B8 B12 B10 35.4(12) . . . . ?
B5 B9 B12 C7 58.1(17) . . . . ?
B10 B9 B12 C7 98.9(12) . . . . ?
B4 B9 B12 C7 -5.7(18) . . . . ?
B8 B9 B12 C7 -40.5(12) . . . . ?
B5 B9 B12 B8 98.5(15) . . . . ?
B10 B9 B12 B8 139.3(13) . . . . ?
B4 B9 B12 B8 34.8(13) . . . . ?
B5 B9 B12 B11 -3.9(17) . . . . ?
B10 B9 B12 B11 36.9(11) . . . . ?
B4 B9 B12 B11 -67.7(16) . . . . ?
B8 B9 B12 B11 -102.4(12) . . . . ?
B5 B9 B12 B10 -40.8(13) . . . . ?
B4 B9 B12 B10 -104.6(15) . . . . ?
B8 B9 B12 B10 -139.3(13) . . . . ?
B10 B11 B12 C7 -135.0(12) . . . . ?
B6 B11 B12 C7 -95.8(11) . . . . ?
B2 B11 B12 C7 -32.3(9) . . . . ?
C7 B11 B12 B8 34.1(10) . . . . ?
B10 B11 B12 B8 -100.9(12) . . . . ?
B6 B11 B12 B8 -61.7(13) . . . . ?
B2 B11 B12 B8 1.8(14) . . . . ?
C7 B11 B12 B9 98.8(12) . . . . ?
B10 B11 B12 B9 -36.3(11) . . . . ?
B6 B11 B12 B9 3.0(14) . . . . ?
B2 B11 B12 B9 66.5(13) . . . . ?
C7 B11 B12 B10 135.0(12) . . . . ?
B6 B11 B12 B10 39.2(10) . . . . ?
B2 B11 B12 B10 102.7(12) . . . . ?
B9 B10 B12 C7 -98.3(13) . . . . ?
B11 B10 B12 C7 39.2(11) . . . . ?
B6 B10 B12 C7 0.0(16) . . . . ?
B5 B10 B12 C7 -60.8(14) . . . . ?
B9 B10 B12 B8 -37.1(12) . . . . ?
B11 B10 B12 B8 100.3(12) . . . . ?
B6 B10 B12 B8 61.1(15) . . . . ?
B5 B10 B12 B8 0.3(15) . . . . ?
B11 B10 B12 B9 137.5(13) . . . . ?
B6 B10 B12 B9 98.2(14) . . . . ?
B5 B10 B12 B9 37.5(12) . . . . ?
B9 B10 B12 B11 -137.5(13) . . . . ?
B6 B10 B12 B11 -39.3(12) . . . . ?
B5 B10 B12 B11 -100.0(12) . . . . ?
C18 B13 B14 C17 -131.8(9) . . . . ?
B21 B13 B14 C17 -96.8(10) . . . . ?
B17 B13 B14 C17 -33.7(8) . . . . ?
C17 B13 B14 C18 131.8(9) . . . . ?
B21 B13 B14 C18 35.0(9) . . . . ?
B17 B13 B14 C18 98.1(9) . . . . ?
C17 B13 B14 B15 34.3(8) . . . . ?
C18 B13 B14 B15 -97.5(10) . . . . ?
B21 B13 B14 B15 -62.5(12) . . . . ?
B17 B13 B14 B15 0.6(12) . . . . ?
C17 B13 B14 B18 97.8(10) . . . . ?
C18 B13 B14 B18 -34.0(9) . . . . ?
B21 B13 B14 B18 1.0(13) . . . . ?
B17 B13 B14 B18 64.1(12) . . . . ?
C18 B14 B15 C17 -97.0(10) . . . . ?
B13 B14 B15 C17 -34.3(8) . . . . ?
B18 B14 B15 C17 -135.0(10) . . . . ?
C17 B14 B15 B18 135.0(10) . . . . ?
C18 B14 B15 B18 38.0(9) . . . . ?
B13 B14 B15 B18 100.7(11) . . . . ?
C17 B14 B15 B16 34.2(8) . . . . ?
C18 B14 B15 B16 -62.8(12) . . . . ?
B13 B14 B15 B16 0.0(12) . . . . ?
B18 B14 B15 B16 -100.7(10) . . . . ?
C17 B14 B15 B19 97.4(10) . . . . ?
C18 B14 B15 B19 0.3(13) . . . . ?
B13 B14 B15 B19 63.1(12) . . . . ?
B18 B14 B15 B19 -37.6(10) . . . . ?
B18 B15 B16 C17 -97.4(10) . . . . ?
B14 B15 B16 C17 -33.7(8) . . . . ?
B19 B15 B16 C17 -135.5(10) . . . . ?
C17 B15 B16 B17 33.2(9) . . . . ?
B18 B15 B16 B17 -64.2(11) . . . . ?
B14 B15 B16 B17 -0.5(12) . . . . ?
B19 B15 B16 B17 -102.3(11) . . . . ?
C17 B15 B16 B19 135.5(10) . . . . ?
B18 B15 B16 B19 38.1(9) . . . . ?
B14 B15 B16 B19 101.8(10) . . . . ?
C17 B15 B16 B20 97.7(10) . . . . ?
B18 B15 B16 B20 0.2(12) . . . . ?
B14 B15 B16 B20 63.9(12) . . . . ?
B19 B15 B16 B20 -37.8(9) . . . . ?
B15 B16 B17 C17 -33.2(9) . . . . ?
B19 B16 B17 C17 -97.3(10) . . . . ?
B20 B16 B17 C17 -134.7(11) . . . . ?
C17 B16 B17 B21 97.6(10) . . . . ?
B15 B16 B17 B21 64.4(11) . . . . ?
B19 B16 B17 B21 0.3(12) . . . . ?
B20 B16 B17 B21 -37.1(10) . . . . ?
C17 B16 B17 B13 34.1(8) . . . . ?
B15 B16 B17 B13 0.9(12) . . . . ?
B19 B16 B17 B13 -63.2(11) . . . . ?
B20 B16 B17 B13 -100.7(11) . . . . ?
C17 B16 B17 B20 134.7(11) . . . . ?
B15 B16 B17 B20 101.5(11) . . . . ?
B19 B16 B17 B20 37.4(10) . . . . ?
C18 B13 B17 C17 94.8(9) . . . . ?
B14 B13 B17 C17 33.6(8) . . . . ?
B21 B13 B17 C17 135.0(10) . . . . ?
C17 B13 B17 B16 -34.4(8) . . . . ?
C18 B13 B17 B16 60.3(11) . . . . ?
B14 B13 B17 B16 -0.9(12) . . . . ?
B21 B13 B17 B16 100.6(11) . . . . ?
C17 B13 B17 B21 -135.0(10) . . . . ?
C18 B13 B17 B21 -40.3(9) . . . . ?
B14 B13 B17 B21 -101.5(10) . . . . ?
C17 B13 B17 B20 -98.8(11) . . . . ?
C18 B13 B17 B20 -4.0(13) . . . . ?
B14 B13 B17 B20 -65.2(12) . . . . ?
B21 B13 B17 B20 36.2(10) . . . . ?
C17 B15 B18 C18 0.6(11) . . . . ?
B14 B15 B18 C18 -37.7(9) . . . . ?
B16 B15 B18 C18 62.4(11) . . . . ?
B19 B15 B18 C18 100.3(10) . . . . ?
C17 B15 B18 B14 38.4(9) . . . . ?
B16 B15 B18 B14 100.1(11) . . . . ?
B19 B15 B18 B14 138.1(11) . . . . ?
C17 B15 B18 B19 -99.7(10) . . . . ?
B14 B15 B18 B19 -138.1(11) . . . . ?
B16 B15 B18 B19 -38.0(9) . . . . ?
C17 B15 B18 B22 -60.8(11) . . . . ?
B14 B15 B18 B22 -99.1(11) . . . . ?
B16 B15 B18 B22 1.0(12) . . . . ?
B19 B15 B18 B22 38.9(9) . . . . ?
C17 B14 B18 C18 97.0(10) . . . . ?
B15 B14 B18 C18 136.5(10) . . . . ?
B13 B14 B18 C18 34.1(9) . . . . ?
C17 B14 B18 B15 -39.5(9) . . . . ?
C18 B14 B18 B15 -136.5(10) . . . . ?
B13 B14 B18 B15 -102.3(11) . . . . ?
C17 B14 B18 B19 -1.3(13) . . . . ?
C18 B14 B18 B19 -98.3(10) . . . . ?
B15 B14 B18 B19 38.2(10) . . . . ?
B13 B14 B18 B19 -64.2(12) . . . . ?
C17 B14 B18 B22 64.1(12) . . . . ?
C18 B14 B18 B22 -32.9(9) . . . . ?
B15 B14 B18 B22 103.6(11) . . . . ?
B13 B14 B18 B22 1.3(13) . . . . ?
C18 B18 B19 B16 -61.8(11) . . . . ?
B15 B18 B19 B16 37.7(9) . . . . ?
B14 B18 B19 B16 0.1(13) . . . . ?
B22 B18 B19 B16 -100.4(10) . . . . ?
C18 B18 B19 B20 1.1(12) . . . . ?
B15 B18 B19 B20 100.5(10) . . . . ?
B14 B18 B19 B20 62.9(12) . . . . ?
B22 B18 B19 B20 -37.5(9) . . . . ?
C18 B18 B19 B15 -99.4(10) . . . . ?
B14 B18 B19 B15 -37.6(9) . . . . ?
B22 B18 B19 B15 -138.0(10) . . . . ?
C18 B18 B19 B22 38.6(8) . . . . ?
B15 B18 B19 B22 138.0(10) . . . . ?
B14 B18 B19 B22 100.4(11) . . . . ?
C17 B16 B19 B18 1.2(12) . . . . ?
B17 B16 B19 B18 63.0(12) . . . . ?
B15 B16 B19 B18 -37.2(9) . . . . ?
B20 B16 B19 B18 100.7(11) . . . . ?
C17 B16 B19 B20 -99.5(10) . . . . ?
B17 B16 B19 B20 -37.7(10) . . . . ?
B15 B16 B19 B20 -137.9(11) . . . . ?
C17 B16 B19 B15 38.5(9) . . . . ?
B17 B16 B19 B15 100.2(10) . . . . ?
B20 B16 B19 B15 137.9(11) . . . . ?
C17 B16 B19 B22 -61.0(11) . . . . ?
B17 B16 B19 B22 0.8(12) . . . . ?
B15 B16 B19 B22 -99.5(10) . . . . ?
B20 B16 B19 B22 38.5(9) . . . . ?
C17 B15 B19 B18 98.6(10) . . . . ?
B14 B15 B19 B18 37.8(10) . . . . ?
B16 B15 B19 B18 137.2(10) . . . . ?
C17 B15 B19 B16 -38.7(9) . . . . ?
B18 B15 B19 B16 -137.2(10) . . . . ?
B14 B15 B19 B16 -99.4(11) . . . . ?
C17 B15 B19 B20 -1.2(13) . . . . ?
B18 B15 B19 B20 -99.8(11) . . . . ?
B14 B15 B19 B20 -62.0(13) . . . . ?
B16 B15 B19 B20 37.5(10) . . . . ?
C17 B15 B19 B22 61.7(12) . . . . ?
B18 B15 B19 B22 -36.9(9) . . . . ?
B14 B15 B19 B22 1.0(13) . . . . ?
B16 B15 B19 B22 100.4(10) . . . . ?
C17 B16 B20 B21 -2.3(13) . . . . ?
B17 B16 B20 B21 36.8(10) . . . . ?
B15 B16 B20 B21 -63.9(13) . . . . ?
B19 B16 B20 B21 -101.8(12) . . . . ?
C17 B16 B20 B17 -39.1(10) . . . . ?
B15 B16 B20 B17 -100.7(11) . . . . ?
B19 B16 B20 B17 -138.6(11) . . . . ?
C17 B16 B20 B19 99.5(10) . . . . ?
B17 B16 B20 B19 138.6(11) . . . . ?
B15 B16 B20 B19 37.9(9) . . . . ?
C17 B16 B20 B22 60.2(12) . . . . ?
B17 B16 B20 B22 99.4(11) . . . . ?
B15 B16 B20 B22 -1.3(13) . . . . ?
B19 B16 B20 B22 -39.2(10) . . . . ?
C17 B17 B20 B21 -98.4(11) . . . . ?
B16 B17 B20 B21 -138.4(11) . . . . ?
B13 B17 B20 B21 -36.3(10) . . . . ?
C17 B17 B20 B16 39.9(10) . . . . ?
B21 B17 B20 B16 138.4(11) . . . . ?
B13 B17 B20 B16 102.1(11) . . . . ?
C17 B17 B20 B19 3.3(15) . . . . ?
B16 B17 B20 B19 -36.7(10) . . . . ?
B21 B17 B20 B19 101.7(12) . . . . ?
B13 B17 B20 B19 65.4(13) . . . . ?
C17 B17 B20 B22 -60.9(13) . . . . ?
B16 B17 B20 B22 -100.9(12) . . . . ?
B21 B17 B20 B22 37.5(10) . . . . ?
B13 B17 B20 B22 1.2(14) . . . . ?
B18 B19 B20 B21 -0.1(13) . . . . ?
B16 B19 B20 B21 99.2(10) . . . . ?
B15 B19 B20 B21 61.8(13) . . . . ?
B22 B19 B20 B21 -37.4(9) . . . . ?
B18 B19 B20 B16 -99.3(10) . . . . ?
B15 B19 B20 B16 -37.4(9) . . . . ?
B22 B19 B20 B16 -136.6(10) . . . . ?
B18 B19 B20 B17 -63.2(13) . . . . ?
B16 B19 B20 B17 36.1(10) . . . . ?
B15 B19 B20 B17 -1.3(14) . . . . ?
B22 B19 B20 B17 -100.5(12) . . . . ?
B18 B19 B20 B22 37.2(9) . . . . ?
B16 B19 B20 B22 136.6(10) . . . . ?
B15 B19 B20 B22 99.2(10) . . . . ?
C17 B13 B21 C18 -95.1(10) . . . . ?
B14 B13 B21 C18 -34.7(9) . . . . ?
B17 B13 B21 C18 -133.6(10) . . . . ?
C17 B13 B21 B20 1.6(13) . . . . ?
C18 B13 B21 B20 96.8(11) . . . . ?
B14 B13 B21 B20 62.1(13) . . . . ?
B17 B13 B21 B20 -36.8(10) . . . . ?
C17 B13 B21 B22 -63.3(12) . . . . ?
C18 B13 B21 B22 31.8(9) . . . . ?
B14 B13 B21 B22 -2.9(13) . . . . ?
B17 B13 B21 B22 -101.8(11) . . . . ?
C17 B13 B21 B17 38.5(9) . . . . ?
C18 B13 B21 B17 133.6(10) . . . . ?
B14 B13 B21 B17 98.9(11) . . . . ?
B16 B20 B21 C18 62.1(12) . . . . ?
B17 B20 B21 C18 98.4(10) . . . . ?
B19 B20 B21 C18 -0.9(12) . . . . ?
B22 B20 B21 C18 -39.0(9) . . . . ?
B16 B20 B21 B13 0.4(14) . . . . ?
B17 B20 B21 B13 36.7(10) . . . . ?
B19 B20 B21 B13 -62.6(13) . . . . ?
B22 B20 B21 B13 -100.7(11) . . . . ?
B16 B20 B21 B22 101.2(12) . . . . ?
B17 B20 B21 B22 137.4(11) . . . . ?
B19 B20 B21 B22 38.1(9) . . . . ?
B16 B20 B21 B17 -36.3(10) . . . . ?
B19 B20 B21 B17 -99.3(11) . . . . ?
B22 B20 B21 B17 -137.4(11) . . . . ?
C17 B17 B21 C18 0.9(12) . . . . ?
B16 B17 B21 C18 -62.0(11) . . . . ?
B13 B17 B21 C18 39.8(9) . . . . ?
B20 B17 B21 C18 -99.6(11) . . . . ?
C17 B17 B21 B13 -38.9(9) . . . . ?
B16 B17 B21 B13 -101.9(11) . . . . ?
B20 B17 B21 B13 -139.4(11) . . . . ?
C17 B17 B21 B20 100.5(11) . . . . ?
B16 B17 B21 B20 37.6(10) . . . . ?
B13 B17 B21 B20 139.4(11) . . . . ?
C17 B17 B21 B22 61.7(11) . . . . ?
B16 B17 B21 B22 -1.3(13) . . . . ?
B13 B17 B21 B22 100.6(11) . . . . ?
B20 B17 B21 B22 -38.8(10) . . . . ?
B13 B21 B22 C18 -32.1(9) . . . . ?
B20 B21 B22 C18 -134.4(10) . . . . ?
B17 B21 B22 C18 -95.9(10) . . . . ?
C18 B21 B22 B18 35.7(9) . . . . ?
B13 B21 B22 B18 3.6(13) . . . . ?
B20 B21 B22 B18 -98.7(11) . . . . ?
B17 B21 B22 B18 -60.2(12) . . . . ?
C18 B21 B22 B20 134.4(10) . . . . ?
B13 B21 B22 B20 102.3(11) . . . . ?
B17 B21 B22 B20 38.5(9) . . . . ?
C18 B21 B22 B19 97.5(10) . . . . ?
B13 B21 B22 B19 65.5(12) . . . . ?
B20 B21 B22 B19 -36.8(9) . . . . ?
B17 B21 B22 B19 1.7(12) . . . . ?
B15 B18 B22 C18 96.7(10) . . . . ?
B14 B18 B22 C18 33.1(9) . . . . ?
B19 B18 B22 C18 135.3(10) . . . . ?
C18 B18 B22 B21 -36.1(9) . . . . ?
B15 B18 B22 B21 60.6(12) . . . . ?
B14 B18 B22 B21 -3.0(13) . . . . ?
B19 B18 B22 B21 99.2(11) . . . . ?
C18 B18 B22 B20 -98.4(10) . . . . ?
B15 B18 B22 B20 -1.7(12) . . . . ?
B14 B18 B22 B20 -65.3(12) . . . . ?
B19 B18 B22 B20 36.9(9) . . . . ?
C18 B18 B22 B19 -135.3(10) . . . . ?
B15 B18 B22 B19 -38.6(9) . . . . ?
B14 B18 B22 B19 -102.2(11) . . . . ?
B21 B20 B22 C18 39.8(9) . . . . ?
B16 B20 B22 C18 -59.5(13) . . . . ?
B17 B20 B22 C18 2.1(14) . . . . ?
B19 B20 B22 C18 -98.1(10) . . . . ?
B16 B20 B22 B21 -99.3(10) . . . . ?
B17 B20 B22 B21 -37.7(10) . . . . ?
B19 B20 B22 B21 -137.9(10) . . . . ?
B21 B20 B22 B18 101.2(10) . . . . ?
B16 B20 B22 B18 1.8(13) . . . . ?
B17 B20 B22 B18 63.5(13) . . . . ?
B19 B20 B22 B18 -36.8(9) . . . . ?
B21 B20 B22 B19 137.9(10) . . . . ?
B16 B20 B22 B19 38.6(9) . . . . ?
B17 B20 B22 B19 100.2(11) . . . . ?
B18 B19 B22 C18 -38.5(9) . . . . ?
B16 B19 B22 C18 60.8(11) . . . . ?
B20 B19 B22 C18 99.2(10) . . . . ?
B15 B19 B22 C18 -1.9(12) . . . . ?
B18 B19 B22 B21 -100.8(10) . . . . ?
B16 B19 B22 B21 -1.5(12) . . . . ?
B20 B19 B22 B21 37.0(9) . . . . ?
B15 B19 B22 B21 -64.1(11) . . . . ?
B16 B19 B22 B18 99.3(10) . . . . ?
B20 B19 B22 B18 137.8(10) . . . . ?
B15 B19 B22 B18 36.6(9) . . . . ?
B18 B19 B22 B20 -137.8(10) . . . . ?
B16 B19 B22 B20 -38.5(9) . . . . ?
B15 B19 B22 B20 -101.1(10) . . . . ?
C3 N1 C2 C1 -174.6(10) . . . . ?
C3 N1 C2 S1 7.0(17) . . . . ?
B2 C1 C2 N1 -135.2(11) . . . . ?
B4 C1 C2 N1 8.9(15) . . . . ?
B6 C1 C2 N1 150.8(11) . . . . ?
B5 C1 C2 N1 79.8(15) . . . . ?
B3 C1 C2 N1 -65.1(13) . . . . ?
B2 C1 C2 S1 43.3(12) . . . . ?
B4 C1 C2 S1 -172.5(9) . . . . ?
B6 C1 C2 S1 -30.6(13) . . . . ?
B5 C1 C2 S1 -101.6(13) . . . . ?
B3 C1 C2 S1 113.5(10) . . . . ?
Pd1 S1 C2 N1 32.4(11) . . . . ?
Pd1 S1 C2 C1 -145.9(7) . . . . ?
C2 N1 C3 C9 67.7(18) . . . . ?
C2 N1 C3 C4 -117.5(13) . . . . ?
C9 C3 C4 C5 1(2) . . . . ?
N1 C3 C4 C5 -174.0(13) . . . . ?
C3 C4 C5 C6 -4(2) . . . . ?
C4 C5 C6 C8 6(3) . . . . ?
C5 C6 C8 C9 -4(3) . . . . ?
C6 C8 C9 C3 0(3) . . . . ?
N1 C3 C9 C8 175.8(14) . . . . ?
C4 C3 C9 C8 1(2) . . . . ?
C11 N2 C10 C7 172.6(12) . . . . ?
C11 N2 C10 S2 -12(2) . . . . ?
B2 C7 C10 N2 -94.1(14) . . . . ?
B8 C7 C10 N2 119.1(14) . . . . ?
B3 C7 C10 N2 -167.1(12) . . . . ?
B12 C7 C10 N2 48.1(16) . . . . ?
B11 C7 C10 N2 -21.1(17) . . . . ?
B2 C7 C10 S2 89.3(12) . . . . ?
B8 C7 C10 S2 -57.6(14) . . . . ?
B3 C7 C10 S2 16.2(15) . . . . ?
B12 C7 C10 S2 -128.5(11) . . . . ?
B11 C7 C10 S2 162.2(9) . . . . ?
Pd2 S2 C10 N2 -9.0(16) . . . . ?
Pd2 S2 C10 C7 166.7(8) . . . . ?
C10 N2 C11 C12 121.7(15) . . . . ?
C10 N2 C11 C16 -63.0(19) . . . . ?
C16 C11 C12 C13 3.4(19) . . . . ?
N2 C11 C12 C13 178.8(11) . . . . ?
C11 C12 C13 C14 -4(2) . . . . ?
C12 C13 C14 C15 1(2) . . . . ?
C13 C14 C15 C16 2(2) . . . . ?
C12 C11 C16 C15 -0.4(19) . . . . ?
N2 C11 C16 C15 -175.7(12) . . . . ?
C14 C15 C16 C11 -2(2) . . . . ?
C18 B14 C17 C19 -152.5(10) . . . . ?
B15 B14 C17 C19 106.7(11) . . . . ?
B13 B14 C17 C19 -111.1(11) . . . . ?
B18 B14 C17 C19 146.1(10) . . . . ?
C18 B14 C17 B17 -3.9(12) . . . . ?
B15 B14 C17 B17 -104.7(10) . . . . ?
B13 B14 C17 B17 37.5(9) . . . . ?
B18 B14 C17 B17 -65.3(12) . . . . ?
C18 B14 C17 B13 -41.4(8) . . . . ?
B15 B14 C17 B13 -142.2(9) . . . . ?
B18 B14 C17 B13 -102.8(10) . . . . ?
C18 B14 C17 B15 100.7(9) . . . . ?
B13 B14 C17 B15 142.2(9) . . . . ?
B18 B14 C17 B15 39.4(9) . . . . ?
C18 B14 C17 B16 63.6(12) . . . . ?
B15 B14 C17 B16 -37.2(10) . . . . ?
B13 B14 C17 B16 105.0(10) . . . . ?
B18 B14 C17 B16 2.2(13) . . . . ?
B16 B17 C17 C19 -107.6(12) . . . . ?
B21 B17 C17 C19 149.8(10) . . . . ?
B13 B17 C17 C19 110.5(11) . . . . ?
B20 B17 C17 C19 -147.8(11) . . . . ?
B16 B17 C17 B14 104.5(10) . . . . ?
B21 B17 C17 B14 2.0(13) . . . . ?
B13 B17 C17 B14 -37.4(9) . . . . ?
B20 B17 C17 B14 64.3(13) . . . . ?
B16 B17 C17 B13 141.9(10) . . . . ?
B21 B17 C17 B13 39.3(9) . . . . ?
B20 B17 C17 B13 101.7(11) . . . . ?
B16 B17 C17 B15 36.0(10) . . . . ?
B21 B17 C17 B15 -66.6(12) . . . . ?
B13 B17 C17 B15 -105.9(10) . . . . ?
B20 B17 C17 B15 -4.3(14) . . . . ?
B21 B17 C17 B16 -102.6(10) . . . . ?
B13 B17 C17 B16 -141.9(10) . . . . ?
B20 B17 C17 B16 -40.2(10) . . . . ?
C18 B13 C17 C19 148.7(9) . . . . ?
B14 B13 C17 C19 108.1(11) . . . . ?
B21 B13 C17 C19 -150.1(10) . . . . ?
B17 B13 C17 C19 -110.7(11) . . . . ?
C18 B13 C17 B14 40.6(8) . . . . ?
B21 B13 C17 B14 101.8(10) . . . . ?
B17 B13 C17 B14 141.2(10) . . . . ?
C18 B13 C17 B17 -100.6(9) . . . . ?
B14 B13 C17 B17 -141.2(10) . . . . ?
B21 B13 C17 B17 -39.3(9) . . . . ?
C18 B13 C17 B15 4.2(11) . . . . ?
B14 B13 C17 B15 -36.4(9) . . . . ?
B21 B13 C17 B15 65.4(11) . . . . ?
B17 B13 C17 B15 104.8(10) . . . . ?
C18 B13 C17 B16 -64.5(11) . . . . ?
B14 B13 C17 B16 -105.1(10) . . . . ?
B21 B13 C17 B16 -3.3(13) . . . . ?
B17 B13 C17 B16 36.1(9) . . . . ?
B18 B15 C17 C19 -149.0(10) . . . . ?
B14 B15 C17 C19 -109.4(11) . . . . ?
B16 B15 C17 C19 109.4(11) . . . . ?
B19 B15 C17 C19 148.5(10) . . . . ?
B18 B15 C17 B14 -39.6(9) . . . . ?
B16 B15 C17 B14 -141.2(10) . . . . ?
B19 B15 C17 B14 -102.2(10) . . . . ?
B18 B15 C17 B17 66.0(12) . . . . ?
B14 B15 C17 B17 105.6(11) . . . . ?
B16 B15 C17 B17 -35.6(10) . . . . ?
B19 B15 C17 B17 3.4(13) . . . . ?
B18 B15 C17 B13 -3.1(12) . . . . ?
B14 B15 C17 B13 36.5(9) . . . . ?
B16 B15 C17 B13 -104.7(10) . . . . ?
B19 B15 C17 B13 -65.7(11) . . . . ?
B18 B15 C17 B16 101.5(10) . . . . ?
B14 B15 C17 B16 141.2(10) . . . . ?
B19 B15 C17 B16 39.0(9) . . . . ?
B17 B16 C17 C19 110.8(11) . . . . ?
B15 B16 C17 C19 -106.8(11) . . . . ?
B19 B16 C17 C19 -146.1(10) . . . . ?
B20 B16 C17 C19 151.0(10) . . . . ?
B17 B16 C17 B14 -105.3(11) . . . . ?
B15 B16 C17 B14 37.1(10) . . . . ?
B19 B16 C17 B14 -2.2(13) . . . . ?
B20 B16 C17 B14 -65.1(13) . . . . ?
B15 B16 C17 B17 142.4(10) . . . . ?
B19 B16 C17 B17 103.1(11) . . . . ?
B20 B16 C17 B17 40.2(10) . . . . ?
B17 B16 C17 B13 -36.6(10) . . . . ?
B15 B16 C17 B13 105.8(10) . . . . ?
B19 B16 C17 B13 66.4(12) . . . . ?
B20 B16 C17 B13 3.5(13) . . . . ?
B17 B16 C17 B15 -142.4(10) . . . . ?
B19 B16 C17 B15 -39.3(9) . . . . ?
B20 B16 C17 B15 -102.2(11) . . . . ?
B21 B22 C18 C26 -110.6(12) . . . . ?
B18 B22 C18 C26 110.0(12) . . . . ?
B20 B22 C18 C26 -150.2(11) . . . . ?
B19 B22 C18 C26 148.5(10) . . . . ?
B21 B22 C18 B14 103.2(11) . . . . ?
B18 B22 C18 B14 -36.2(10) . . . . ?
B20 B22 C18 B14 63.6(13) . . . . ?
B19 B22 C18 B14 2.3(13) . . . . ?
B21 B22 C18 B18 139.5(10) . . . . ?
B20 B22 C18 B18 99.8(11) . . . . ?
B19 B22 C18 B18 38.5(9) . . . . ?
B21 B22 C18 B13 34.7(10) . . . . ?
B18 B22 C18 B13 -104.8(11) . . . . ?
B20 B22 C18 B13 -5.0(14) . . . . ?
B19 B22 C18 B13 -66.3(12) . . . . ?
B18 B22 C18 B21 -139.5(10) . . . . ?
B20 B22 C18 B21 -39.6(9) . . . . ?
B19 B22 C18 B21 -100.9(10) . . . . ?
C17 B14 C18 C26 148.6(9) . . . . ?
B15 B14 C18 C26 -149.2(10) . . . . ?
B13 B14 C18 C26 107.1(11) . . . . ?
B18 B14 C18 C26 -111.0(11) . . . . ?
C17 B14 C18 B22 -63.9(12) . . . . ?
B15 B14 C18 B22 -1.7(14) . . . . ?
B13 B14 C18 B22 -105.4(11) . . . . ?
B18 B14 C18 B22 36.5(10) . . . . ?
C17 B14 C18 B18 -100.4(10) . . . . ?
B15 B14 C18 B18 -38.2(9) . . . . ?
B13 B14 C18 B18 -141.9(10) . . . . ?
C17 B14 C18 B13 41.6(9) . . . . ?
B15 B14 C18 B13 103.7(11) . . . . ?
B18 B14 C18 B13 141.9(10) . . . . ?
C17 B14 C18 B21 4.5(12) . . . . ?
B15 B14 C18 B21 66.6(12) . . . . ?
B13 B14 C18 B21 -37.1(9) . . . . ?
B18 B14 C18 B21 104.8(10) . . . . ?
B15 B18 C18 C26 144.6(10) . . . . ?
B14 B18 C18 C26 106.3(11) . . . . ?
B19 B18 C18 C26 -151.5(9) . . . . ?
B22 B18 C18 C26 -111.2(11) . . . . ?
B15 B18 C18 B22 -104.3(11) . . . . ?
B14 B18 C18 B22 -142.5(11) . . . . ?
B19 B18 C18 B22 -40.3(9) . . . . ?
B15 B18 C18 B14 38.3(9) . . . . ?
B19 B18 C18 B14 102.2(11) . . . . ?
B22 B18 C18 B14 142.5(11) . . . . ?
B15 B18 C18 B13 2.0(12) . . . . ?
B14 B18 C18 B13 -36.2(9) . . . . ?
B19 B18 C18 B13 66.0(11) . . . . ?
B22 B18 C18 B13 106.3(11) . . . . ?
B15 B18 C18 B21 -65.7(11) . . . . ?
B14 B18 C18 B21 -104.0(10) . . . . ?
B19 B18 C18 B21 -1.8(12) . . . . ?
B22 B18 C18 B21 38.5(9) . . . . ?
C17 B13 C18 C26 -147.6(9) . . . . ?
B14 B13 C18 C26 -107.4(11) . . . . ?
B21 B13 C18 C26 111.9(11) . . . . ?
B17 B13 C18 C26 152.4(10) . . . . ?
C17 B13 C18 B22 65.7(11) . . . . ?
B14 B13 C18 B22 105.8(11) . . . . ?
B21 B13 C18 B22 -34.8(10) . . . . ?
B17 B13 C18 B22 5.7(13) . . . . ?
C17 B13 C18 B14 -40.1(8) . . . . ?
B21 B13 C18 B14 -140.7(10) . . . . ?
B17 B13 C18 B14 -100.1(10) . . . . ?
C17 B13 C18 B18 -3.7(11) . . . . ?
B14 B13 C18 B18 36.4(9) . . . . ?
B21 B13 C18 B18 -104.3(10) . . . . ?
B17 B13 C18 B18 -63.7(11) . . . . ?
C17 B13 C18 B21 100.5(10) . . . . ?
B14 B13 C18 B21 140.7(10) . . . . ?
B17 B13 C18 B21 40.5(9) . . . . ?
B13 B21 C18 C26 -105.5(11) . . . . ?
B20 B21 C18 C26 151.1(10) . . . . ?
B22 B21 C18 C26 110.6(11) . . . . ?
B17 B21 C18 C26 -146.0(10) . . . . ?
B13 B21 C18 B22 143.9(11) . . . . ?
B20 B21 C18 B22 40.5(9) . . . . ?
B17 B21 C18 B22 103.4(11) . . . . ?
B13 B21 C18 B14 37.1(10) . . . . ?
B20 B21 C18 B14 -66.3(11) . . . . ?
B22 B21 C18 B14 -106.8(11) . . . . ?
B17 B21 C18 B14 -3.4(12) . . . . ?
B13 B21 C18 B18 105.0(10) . . . . ?
B20 B21 C18 B18 1.7(12) . . . . ?
B22 B21 C18 B18 -38.8(10) . . . . ?
B17 B21 C18 B18 64.5(11) . . . . ?
B20 B21 C18 B13 -103.4(10) . . . . ?
B22 B21 C18 B13 -143.9(11) . . . . ?
B17 B21 C18 B13 -40.5(9) . . . . ?
C20 N3 C19 C17 173.0(12) . . . . ?
C20 N3 C19 S3 -6.3(18) . . . . ?
B14 C17 C19 N3 -91.6(13) . . . . ?
B17 C17 C19 N3 121.9(12) . . . . ?
B13 C17 C19 N3 -164.2(10) . . . . ?
B15 C17 C19 N3 -20.6(14) . . . . ?
B16 C17 C19 N3 50.6(14) . . . . ?
B14 C17 C19 S3 87.9(11) . . . . ?
B17 C17 C19 S3 -58.7(13) . . . . ?
B13 C17 C19 S3 15.2(13) . . . . ?
B15 C17 C19 S3 158.9(8) . . . . ?
B16 C17 C19 S3 -130.0(9) . . . . ?
Pd1 S3 C19 N3 -19.2(12) . . . . ?
Pd1 S3 C19 C17 161.4(7) . . . . ?
C19 N3 C20 C21 115.0(16) . . . . ?
C19 N3 C20 C25 -68.7(16) . . . . ?
C25 C20 C21 C22 -2(2) . . . . ?
N3 C20 C21 C22 174.4(13) . . . . ?
C20 C21 C22 C23 3(2) . . . . ?
C21 C22 C23 C24 -5(3) . . . . ?
C22 C23 C24 C25 6(3) . . . . ?
C23 C24 C25 C20 -5(2) . . . . ?
C21 C20 C25 C24 3(2) . . . . ?
N3 C20 C25 C24 -173.2(12) . . . . ?
C27 N4 C26 C18 -170.6(10) . . . . ?
C27 N4 C26 S4 8.5(18) . . . . ?
B22 C18 C26 N4 72.4(14) . . . . ?
B14 C18 C26 N4 -142.1(11) . . . . ?
B18 C18 C26 N4 146.4(10) . . . . ?
B13 C18 C26 N4 -72.1(12) . . . . ?
B21 C18 C26 N4 -1.0(14) . . . . ?
B22 C18 C26 S4 -106.8(11) . . . . ?
B14 C18 C26 S4 38.7(13) . . . . ?
B18 C18 C26 S4 -32.8(12) . . . . ?
B13 C18 C26 S4 108.7(10) . . . . ?
B21 C18 C26 S4 179.8(8) . . . . ?
Pd2 S4 C26 N4 32.8(12) . . . . ?
Pd2 S4 C26 C18 -148.2(7) . . . . ?
C26 N4 C27 C32 -116.9(15) . . . . ?
C26 N4 C27 C28 69.5(16) . . . . ?
C32 C27 C28 C29 -2(2) . . . . ?
N4 C27 C28 C29 171.6(13) . . . . ?
C27 C28 C29 C30 3(2) . . . . ?
C28 C29 C30 C31 -4(3) . . . . ?
C29 C30 C31 C32 4(3) . . . . ?
C28 C27 C32 C31 2(2) . . . . ?
N4 C27 C32 C31 -171.3(15) . . . . ?
C30 C31 C32 C27 -3(3) . . . . ?
C37 N5 C33 C34 3(2) . . . . ?
Pd1 N5 C33 C34 -175.1(13) . . . . ?
N5 C33 C34 C35 -2(3) . . . . ?
C33 C34 C35 C36 1(3) . . . . ?
C34 C35 C36 C37 0(3) . . . . ?
C33 N5 C37 C36 -2(2) . . . . ?
Pd1 N5 C37 C36 176.2(13) . . . . ?
C33 N5 C37 C38 -179.8(13) . . . . ?
Pd1 N5 C37 C38 -1.8(16) . . . . ?
C35 C36 C37 N5 0(3) . . . . ?
C35 C36 C37 C38 178.2(18) . . . . ?
C42 N6 C38 C39 -4(2) . . . . ?
Pd1 N6 C38 C39 172.2(11) . . . . ?
C42 N6 C38 C37 178.0(12) . . . . ?
Pd1 N6 C38 C37 -6.0(15) . . . . ?
N5 C37 C38 C39 -172.9(14) . . . . ?
C36 C37 C38 C39 9(3) . . . . ?
N5 C37 C38 N6 5.2(19) . . . . ?
C36 C37 C38 N6 -172.8(15) . . . . ?
N6 C38 C39 C40 2(2) . . . . ?
C37 C38 C39 C40 179.7(14) . . . . ?
C38 C39 C40 C41 2(2) . . . . ?
C39 C40 C41 C42 -3(2) . . . . ?
C38 N6 C42 C41 2(2) . . . . ?
Pd1 N6 C42 C41 -173.0(11) . . . . ?
C40 C41 C42 N6 1(2) . . . . ?
C47 N7 C43 C44 -2(2) . . . . ?
Pd2 N7 C43 C44 -178.2(10) . . . . ?
N7 C43 C44 C45 4(2) . . . . ?
C43 C44 C45 C46 -3(2) . . . . ?
C44 C45 C46 C47 2(2) . . . . ?
C43 N7 C47 C46 1.0(19) . . . . ?
Pd2 N7 C47 C46 177.3(10) . . . . ?
C43 N7 C47 C48 -178.5(12) . . . . ?
Pd2 N7 C47 C48 -2.2(15) . . . . ?
C45 C46 C47 N7 -1(2) . . . . ?
C45 C46 C47 C48 178.6(13) . . . . ?
C52 N8 C48 C49 -2(2) . . . . ?
Pd2 N8 C48 C49 -178.3(12) . . . . ?
C52 N8 C48 C47 -178.7(12) . . . . ?
Pd2 N8 C48 C47 4.9(14) . . . . ?
N7 C47 C48 N8 -1.8(18) . . . . ?
C46 C47 C48 N8 178.7(13) . . . . ?
N7 C47 C48 C49 -178.3(15) . . . . ?
C46 C47 C48 C49 2(2) . . . . ?
N8 C48 C49 C50 -2(3) . . . . ?
C47 C48 C49 C50 174.7(17) . . . . ?
C48 C49 C50 C51 4(3) . . . . ?
C49 C50 C51 C52 -2(3) . . . . ?
C50 C51 C52 N8 -2(3) . . . . ?
C48 N8 C52 C51 4(2) . . . . ?
Pd2 N8 C52 C51 179.7(14) . . . . ?

_refine_diff_density_max         0.680
_refine_diff_density_min         -0.866
_refine_diff_density_rms         0.089



