# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_mo_d8v21520_0m
_database_code_depnum_ccdc_archive 'CCDC 2277039'
loop_
_audit_author_name
_audit_author_address
'meng sun'
;ECUST
China
;
_audit_update_record             
;
2023-06-27 deposited with the CCDC.	2024-01-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C59 H13 F25 N4 O S2'
_chemical_formula_weight         1332.85

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   9.774(10)
_cell_length_b                   14.769(14)
_cell_length_c                   18.881(19)
_cell_angle_alpha                95.08(3)
_cell_angle_beta                 95.96(4)
_cell_angle_gamma                92.17(3)
_cell_volume                     2697(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    213(2)
_cell_measurement_reflns_used    7195
_cell_measurement_theta_min      4.339
_cell_measurement_theta_max      48.848

_exptl_crystal_description       prismatic
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_F_000             1320
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.233
_shelx_estimated_absorpt_T_min   0.959
_shelx_estimated_absorpt_T_max   0.984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5247
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      213(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\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            32319
_diffrn_reflns_av_unetI/netI     0.1337
_diffrn_reflns_av_R_equivalents  0.1112
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.097
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.968
_reflns_number_total             9434
_reflns_number_gt                4447
_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    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_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)+(0.1221P)²+11.8648P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9434
_refine_ls_number_parameters     820
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2084
_refine_ls_R_factor_gt           0.1215
_refine_ls_wR_factor_ref         0.3407
_refine_ls_wR_factor_gt          0.3026
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.045 0.000 0.000 156 21 ' '
2 0.126 0.498 0.976 11 2 ' '
3 0.229 0.167 0.219 7 1 ' '
4 0.771 0.833 0.781 7 1 ' '
5 0.873 0.501 0.024 11 2 ' '
_platon_squeeze_details          
;
;


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.8712(2) 0.53099(15) 0.40826(13) 0.0480(6) Uani 1 1 d . . . . .
S2 S 0.6722(2) 0.46913(15) 0.53632(14) 0.0488(6) Uani 1 1 d . . . . .
F1 F 0.3879(6) 0.5907(4) 0.7016(3) 0.0738(18) Uani 1 1 d . . . . .
F2 F 0.3229(8) 0.6231(5) 0.8373(4) 0.104(3) Uani 1 1 d . . . . .
F3 F 0.4052(8) 0.5114(6) 0.9377(4) 0.110(3) Uani 1 1 d . . . . .
F4 F 0.5654(8) 0.3707(5) 0.9036(3) 0.097(2) Uani 1 1 d . . . . .
F5 F 0.6234(6) 0.3334(3) 0.7681(3) 0.0653(16) Uani 1 1 d . . . . .
F6 F 0.3985(6) 0.0313(4) 0.5463(3) 0.0685(16) Uani 1 1 d . . . . .
F7 F 0.2010(6) -0.1045(4) 0.5219(4) 0.083(2) Uani 1 1 d . . . . .
F8 F -0.0115(6) -0.0946(4) 0.4202(4) 0.0781(19) Uani 1 1 d . . . . .
F9 F -0.0248(6) 0.0486(4) 0.3409(4) 0.0839(19) Uani 1 1 d . . . . .
F10 F 0.1728(6) 0.1834(4) 0.3636(3) 0.0704(16) Uani 1 1 d . . . . .
F11 F 0.7189(6) -0.0471(4) 0.2963(3) 0.0751(18) Uani 1 1 d . . . . .
F12 F 0.5771(7) -0.1916(4) 0.2230(4) 0.089(2) Uani 1 1 d . . . . .
F13 F 0.3734(9) -0.1668(5) 0.1200(5) 0.122(3) Uani 1 1 d . . . . .
F14 F 0.3143(12) 0.0050(6) 0.0880(5) 0.162(4) Uani 1 1 d . . . . .
F15 F 0.4634(10) 0.1497(5) 0.1581(5) 0.126(3) Uani 1 1 d . . . . .
F16 F 0.8905(7) 0.3013(6) 0.0263(4) 0.099(2) Uani 1 1 d . . . . .
F17 F 1.0240(8) 0.2621(6) -0.0891(4) 0.107(3) Uani 1 1 d . . . . .
F18 F 1.3022(8) 0.2537(6) -0.0770(4) 0.111(3) Uani 1 1 d . . . . .
F19 F 1.4462(8) 0.2874(6) 0.0533(4) 0.111(3) Uani 1 1 d . . . . .
F20 F 1.3122(6) 0.3224(5) 0.1706(4) 0.0815(19) Uani 1 1 d . . . . .
F21 F 0.8452(6) 0.7286(4) 0.2229(3) 0.0682(16) Uani 1 1 d . . . . .
F22 F 0.9167(8) 0.8952(5) 0.1874(4) 0.093(2) Uani 1 1 d . . . . .
F23 F 1.1677(8) 0.9742(4) 0.2391(4) 0.102(2) Uani 1 1 d . . . . .
F24 F 1.3419(7) 0.8895(4) 0.3294(4) 0.088(2) Uani 1 1 d . . . . .
F25 F 1.2690(5) 0.7249(4) 0.3660(3) 0.0658(16) Uani 1 1 d . . . . .
O1 O 0.7917(6) 0.3038(4) 0.3753(4) 0.0550(17) Uani 1 1 d . . . . .
N1 N 0.4836(7) 0.3250(5) 0.5512(4) 0.0481(19) Uani 1 1 d . . . . .
N2 N 0.6010(8) 0.2662(5) 0.4335(4) 0.053(2) Uani 1 1 d . . . . .
N3 N 0.8574(8) 0.2520(6) 0.2391(4) 0.057(2) Uani 1 1 d . . . . .
H3 H 0.8470 0.2954 0.2722 0.069 Uiso 1 1 calc R U . . .
N4 N 0.9832(8) 0.4647(5) 0.2544(4) 0.049(2) Uani 1 1 d . . . . .
H4 H 0.9443 0.4370 0.2864 0.059 Uiso 1 1 calc R U . . .
C1 C 0.9711(10) 0.6190(6) 0.3815(5) 0.050(2) Uani 1 1 d . . . . .
C2 C 1.0067(9) 0.6861(6) 0.4375(5) 0.052(2) Uani 1 1 d . . . . .
H2 H 1.0617 0.7387 0.4336 0.062 Uiso 1 1 calc R U . . .
C3 C 0.9513(9) 0.6667(6) 0.5006(5) 0.048(2) Uani 1 1 d . . . . .
H3A H 0.9674 0.7049 0.5435 0.058 Uiso 1 1 calc R U . . .
C4 C 0.8705(9) 0.5862(6) 0.4940(5) 0.048(2) Uani 1 1 d . . . . .
C5 C 0.7936(9) 0.5584(5) 0.5488(5) 0.043(2) Uani 1 1 d . . . . .
C6 C 0.8044(10) 0.5981(6) 0.6168(5) 0.051(2) Uani 1 1 d . . . . .
H6 H 0.8667 0.6473 0.6335 0.062 Uiso 1 1 calc R U . . .
C7 C 0.7148(9) 0.5593(6) 0.6593(5) 0.047(2) Uani 1 1 d . . . . .
H7 H 0.7103 0.5804 0.7074 0.057 Uiso 1 1 calc R U . . .
C8 C 0.6334(9) 0.4874(5) 0.6250(5) 0.047(2) Uani 1 1 d . . . . .
C9 C 0.5307(8) 0.4355(5) 0.6543(5) 0.042(2) Uani 1 1 d . . . . .
C10 C 0.4599(9) 0.3575(6) 0.6194(5) 0.047(2) Uani 1 1 d . . . . .
C11 C 0.3537(9) 0.3029(6) 0.6452(5) 0.049(2) Uani 1 1 d . . . . .
H11 H 0.3184 0.3133 0.6895 0.059 Uiso 1 1 calc R U . . .
C12 C 0.3136(9) 0.2338(6) 0.5939(5) 0.050(2) Uani 1 1 d . . . . .
H12 H 0.2458 0.1872 0.5951 0.060 Uiso 1 1 calc R U . . .
C13 C 0.4007(9) 0.2482(7) 0.5356(5) 0.049(2) Uani 1 1 d . . . . .
C14 C 0.3973(9) 0.1890(6) 0.4717(5) 0.048(2) Uani 1 1 d . . . . .
C15 C 0.4963(10) 0.1988(6) 0.4224(6) 0.054(3) Uani 1 1 d . . . . .
C16 C 0.5083(11) 0.1439(6) 0.3578(5) 0.058(3) Uani 1 1 d . . . . .
H16 H 0.4488 0.0944 0.3383 0.069 Uiso 1 1 calc R U . . .
C17 C 0.6251(10) 0.1766(6) 0.3281(6) 0.053(3) Uani 1 1 d . . . . .
C18 C 0.6883(10) 0.2573(6) 0.3778(6) 0.052(2) Uani 1 1 d . . . . .
C19 C 0.6757(10) 0.1397(6) 0.2653(5) 0.053(3) Uani 1 1 d . . . . .
C20 C 0.7849(11) 0.1686(7) 0.2308(6) 0.060(3) Uani 1 1 d . . . . .
C21 C 0.8456(12) 0.1173(7) 0.1732(6) 0.069(3) Uani 1 1 d . . . . .
H21 H 0.8199 0.0567 0.1559 0.083 Uiso 1 1 calc R U . . .
C22 C 0.9422(13) 0.1681(7) 0.1485(6) 0.070(3) Uani 1 1 d . . . . .
H22 H 0.9963 0.1491 0.1121 0.085 Uiso 1 1 calc R U . . .
C23 C 0.9498(11) 0.2574(7) 0.1873(6) 0.059(3) Uani 1 1 d . . . . .
C24 C 1.0215(10) 0.3328(7) 0.1672(5) 0.055(3) Uani 1 1 d . . . . .
C25 C 1.0259(10) 0.4275(7) 0.1922(5) 0.052(2) Uani 1 1 d . . . . .
C26 C 1.0841(12) 0.4956(8) 0.1525(6) 0.067(3) Uani 1 1 d . . . . .
H26 H 1.1191 0.4856 0.1081 0.080 Uiso 1 1 calc R U . . .
C27 C 1.0790(11) 0.5752(8) 0.1906(5) 0.069(3) Uani 1 1 d . . . . .
H27 H 1.1097 0.6325 0.1789 0.083 Uiso 1 1 calc R U . . .
C28 C 1.0154(9) 0.5549(6) 0.2548(5) 0.051(2) Uani 1 1 d . . . . .
C29 C 1.0108(9) 0.6249(6) 0.3113(6) 0.052(3) Uani 1 1 d . . . . .
C30 C 1.0549(9) 0.7184(6) 0.2953(5) 0.047(2) Uani 1 1 d . . . . .
C31 C 0.9694(10) 0.7676(7) 0.2511(5) 0.053(2) Uani 1 1 d . . . . .
C32 C 1.0040(13) 0.8519(8) 0.2317(6) 0.066(3) Uani 1 1 d . . . . .
C33 C 1.1301(13) 0.8917(7) 0.2573(7) 0.072(3) Uani 1 1 d . . . . .
C34 C 1.2194(11) 0.8487(7) 0.3026(6) 0.066(3) Uani 1 1 d . . . . .
C35 C 1.1793(10) 0.7636(6) 0.3208(6) 0.054(3) Uani 1 1 d . . . . .
C36 C 0.5056(9) 0.4593(6) 0.7298(5) 0.045(2) Uani 1 1 d . . . . .
C37 C 0.4284(11) 0.5343(7) 0.7510(6) 0.065(3) Uani 1 1 d . . . . .
C38 C 0.3962(11) 0.5488(8) 0.8210(6) 0.070(3) Uani 1 1 d . . . . .
C39 C 0.4385(12) 0.4971(9) 0.8714(6) 0.076(4) Uani 1 1 d . . . . .
C40 C 0.5186(12) 0.4226(8) 0.8518(6) 0.068(3) Uani 1 1 d . . . . .
C41 C 0.5479(10) 0.4064(7) 0.7838(6) 0.057(3) Uani 1 1 d . . . . .
C42 C 0.2909(9) 0.1117(5) 0.4551(6) 0.051(3) Uani 1 1 d . . . . .
C43 C 0.2951(10) 0.0377(6) 0.4946(6) 0.054(3) Uani 1 1 d . . . . .
C44 C 0.1943(10) -0.0335(6) 0.4828(6) 0.059(3) Uani 1 1 d . . . . .
C45 C 0.0879(10) -0.0282(6) 0.4306(6) 0.057(3) Uani 1 1 d . . . . .
C46 C 0.0822(10) 0.0448(6) 0.3922(6) 0.055(3) Uani 1 1 d . . . . .
C47 C 0.1834(10) 0.1132(6) 0.4046(6) 0.055(3) Uani 1 1 d . . . . .
C48 C 0.5958(10) 0.0537(6) 0.2280(5) 0.054(3) Uani 1 1 d . . . . .
C49 C 0.6221(11) -0.0336(7) 0.2438(6) 0.057(3) Uani 1 1 d . . . . .
C50 C 0.5477(11) -0.1078(7) 0.2080(7) 0.067(3) Uani 1 1 d . . . . .
C51 C 0.4486(13) -0.0941(9) 0.1552(7) 0.080(3) Uani 1 1 d . . . . .
C52 C 0.4177(15) -0.0074(11) 0.1379(7) 0.102(5) Uani 1 1 d . . . . .
C53 C 0.4925(14) 0.0624(9) 0.1746(7) 0.086(4) Uani 1 1 d . . . . .
C54 C 1.0967(11) 0.3125(7) 0.1021(6) 0.063(3) Uani 1 1 d . . . . .
C55 C 1.0310(13) 0.2985(9) 0.0351(6) 0.075(3) Uani 1 1 d . . . . .
C56 C 1.0942(14) 0.2791(9) -0.0232(6) 0.081(4) Uani 1 1 d . . . . .
C57 C 1.2357(13) 0.2742(8) -0.0181(6) 0.070(3) Uani 1 1 d . . . . .
C58 C 1.3061(12) 0.2898(7) 0.0469(7) 0.066(3) Uani 1 1 d . . . . .
C59 C 1.2406(12) 0.3088(7) 0.1062(6) 0.062(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
S1 C1 1.738(10) . ?
S1 C4 1.748(10) . ?
S2 C5 1.723(9) . ?
S2 C8 1.756(10) . ?
F1 C37 1.346(11) . ?
F2 C38 1.362(12) . ?
F3 C39 1.327(12) . ?
F4 C40 1.349(12) . ?
F5 C41 1.358(10) . ?
F6 C43 1.343(11) . ?
F7 C44 1.335(11) . ?
F8 C45 1.340(10) . ?
F9 C46 1.356(11) . ?
F10 C47 1.349(10) . ?
F11 C49 1.331(11) . ?
F12 C50 1.330(12) . ?
F13 C51 1.360(13) . ?
F14 C52 1.339(14) . ?
F15 C53 1.387(13) . ?
F16 C55 1.369(13) . ?
F17 C56 1.356(13) . ?
F18 C57 1.362(11) . ?
F19 C58 1.363(12) . ?
F20 C59 1.334(11) . ?
F21 C31 1.359(11) . ?
F22 C32 1.350(12) . ?
F23 C33 1.342(11) . ?
F24 C34 1.349(12) . ?
F25 C35 1.339(11) . ?
O1 C18 1.208(11) . ?
N1 C13 1.361(11) . ?
N1 C10 1.379(12) . ?
N2 C15 1.387(11) . ?
N2 C18 1.422(12) . ?
N3 C20 1.386(13) . ?
N3 C23 1.403(12) . ?
N3 H3 0.8700 . ?
N4 C28 1.358(11) . ?
N4 C25 1.364(11) . ?
N4 H4 0.8700 . ?
C1 C2 1.391(13) . ?
C1 C29 1.427(13) . ?
C2 C3 1.406(13) . ?
C2 H2 0.9400 . ?
C3 C4 1.392(12) . ?
C3 H3A 0.9400 . ?
C4 C5 1.421(13) . ?
C5 C6 1.354(12) . ?
C6 C7 1.388(13) . ?
C6 H6 0.9400 . ?
C7 C8 1.374(12) . ?
C7 H7 0.9400 . ?
C8 C9 1.425(12) . ?
C9 C10 1.397(12) . ?
C9 C36 1.486(12) . ?
C10 C11 1.441(13) . ?
C11 C12 1.359(12) . ?
C11 H11 0.9400 . ?
C12 C13 1.485(13) . ?
C12 H12 0.9400 . ?
C13 C14 1.423(13) . ?
C14 C15 1.423(13) . ?
C14 C42 1.503(12) . ?
C15 C16 1.421(13) . ?
C16 C17 1.411(13) . ?
C16 H16 0.9400 . ?
C17 C19 1.406(13) . ?
C17 C18 1.519(13) . ?
C19 C20 1.381(13) . ?
C19 C48 1.541(14) . ?
C20 C21 1.459(14) . ?
C21 C22 1.331(15) . ?
C21 H21 0.9400 . ?
C22 C23 1.447(14) . ?
C22 H22 0.9400 . ?
C23 C24 1.395(14) . ?
C24 C25 1.434(13) . ?
C24 C54 1.510(14) . ?
C25 C26 1.441(14) . ?
C26 C27 1.328(14) . ?
C26 H26 0.9400 . ?
C27 C28 1.466(14) . ?
C27 H27 0.9400 . ?
C28 C29 1.424(13) . ?
C29 C30 1.498(13) . ?
C30 C35 1.383(13) . ?
C30 C31 1.389(12) . ?
C31 C32 1.370(14) . ?
C32 C33 1.367(16) . ?
C33 C34 1.371(16) . ?
C34 C35 1.385(14) . ?
C36 C41 1.378(13) . ?
C36 C37 1.415(12) . ?
C37 C38 1.389(15) . ?
C38 C39 1.317(15) . ?
C39 C40 1.418(15) . ?
C40 C41 1.347(14) . ?
C42 C47 1.346(13) . ?
C42 C43 1.377(13) . ?
C43 C44 1.399(13) . ?
C44 C45 1.366(14) . ?
C45 C46 1.352(13) . ?
C46 C47 1.374(13) . ?
C48 C53 1.369(15) . ?
C48 C49 1.376(13) . ?
C49 C50 1.376(14) . ?
C50 C51 1.350(16) . ?
C51 C52 1.385(18) . ?
C52 C53 1.338(17) . ?
C54 C55 1.353(15) . ?
C54 C59 1.404(14) . ?
C55 C56 1.331(15) . ?
C56 C57 1.381(16) . ?
C57 C58 1.340(15) . ?
C58 C59 1.360(14) . ?

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
C1 S1 C4 92.1(5) . . ?
C5 S2 C8 91.7(4) . . ?
C13 N1 C10 105.1(7) . . ?
C15 N2 C18 110.2(8) . . ?
C20 N3 C23 111.1(8) . . ?
C20 N3 H3 124.4 . . ?
C23 N3 H3 124.4 . . ?
C28 N4 C25 104.0(8) . . ?
C28 N4 H4 128.0 . . ?
C25 N4 H4 128.0 . . ?
C2 C1 C29 123.1(9) . . ?
C2 C1 S1 111.2(7) . . ?
C29 C1 S1 125.7(7) . . ?
C1 C2 C3 112.6(9) . . ?
C1 C2 H2 123.7 . . ?
C3 C2 H2 123.7 . . ?
C4 C3 C2 114.1(9) . . ?
C4 C3 H3A 122.9 . . ?
C2 C3 H3A 122.9 . . ?
C3 C4 C5 123.3(9) . . ?
C3 C4 S1 109.9(7) . . ?
C5 C4 S1 126.6(7) . . ?
C6 C5 C4 125.1(8) . . ?
C6 C5 S2 111.3(7) . . ?
C4 C5 S2 123.6(7) . . ?
C5 C6 C7 113.6(9) . . ?
C5 C6 H6 123.2 . . ?
C7 C6 H6 123.2 . . ?
C8 C7 C6 114.3(9) . . ?
C8 C7 H7 122.8 . . ?
C6 C7 H7 122.8 . . ?
C7 C8 C9 127.0(9) . . ?
C7 C8 S2 109.1(7) . . ?
C9 C8 S2 123.9(7) . . ?
C10 C9 C8 124.6(9) . . ?
C10 C9 C36 116.5(8) . . ?
C8 C9 C36 118.6(8) . . ?
N1 C10 C9 121.4(8) . . ?
N1 C10 C11 111.1(8) . . ?
C9 C10 C11 127.5(9) . . ?
C12 C11 C10 107.7(8) . . ?
C12 C11 H11 126.1 . . ?
C10 C11 H11 126.1 . . ?
C11 C12 C13 104.6(8) . . ?
C11 C12 H12 127.7 . . ?
C13 C12 H12 127.7 . . ?
N1 C13 C14 124.6(8) . . ?
N1 C13 C12 111.3(8) . . ?
C14 C13 C12 124.0(9) . . ?
C15 C14 C13 121.5(8) . . ?
C15 C14 C42 117.6(8) . . ?
C13 C14 C42 120.9(8) . . ?
N2 C15 C16 109.8(9) . . ?
N2 C15 C14 122.2(9) . . ?
C16 C15 C14 127.9(9) . . ?
C17 C16 C15 108.1(9) . . ?
C17 C16 H16 126.0 . . ?
C15 C16 H16 126.0 . . ?
C19 C17 C16 126.3(9) . . ?
C19 C17 C18 126.4(8) . . ?
C16 C17 C18 107.3(9) . . ?
O1 C18 N2 124.9(9) . . ?
O1 C18 C17 130.4(9) . . ?
N2 C18 C17 104.6(8) . . ?
C20 C19 C17 130.6(9) . . ?
C20 C19 C48 114.2(8) . . ?
C17 C19 C48 115.2(8) . . ?
C19 C20 N3 129.3(9) . . ?
C19 C20 C21 126.5(10) . . ?
N3 C20 C21 104.1(9) . . ?
C22 C21 C20 110.6(10) . . ?
C22 C21 H21 124.7 . . ?
C20 C21 H21 124.7 . . ?
C21 C22 C23 108.3(9) . . ?
C21 C22 H22 125.8 . . ?
C23 C22 H22 125.8 . . ?
C24 C23 N3 130.0(9) . . ?
C24 C23 C22 123.9(9) . . ?
N3 C23 C22 105.5(9) . . ?
C23 C24 C25 131.9(9) . . ?
C23 C24 C54 114.0(9) . . ?
C25 C24 C54 113.8(9) . . ?
N4 C25 C24 126.9(9) . . ?
N4 C25 C26 111.8(9) . . ?
C24 C25 C26 121.2(9) . . ?
C27 C26 C25 107.0(9) . . ?
C27 C26 H26 126.5 . . ?
C25 C26 H26 126.5 . . ?
C26 C27 C28 105.6(10) . . ?
C26 C27 H27 127.2 . . ?
C28 C27 H27 127.2 . . ?
N4 C28 C29 128.3(9) . . ?
N4 C28 C27 111.6(9) . . ?
C29 C28 C27 119.5(9) . . ?
C28 C29 C1 129.6(8) . . ?
C28 C29 C30 115.5(8) . . ?
C1 C29 C30 114.9(8) . . ?
C35 C30 C31 114.0(9) . . ?
C35 C30 C29 125.4(8) . . ?
C31 C30 C29 120.6(9) . . ?
F21 C31 C32 117.3(9) . . ?
F21 C31 C30 118.4(9) . . ?
C32 C31 C30 124.2(10) . . ?
F22 C32 C33 120.1(11) . . ?
F22 C32 C31 121.1(11) . . ?
C33 C32 C31 118.8(10) . . ?
F23 C33 C32 120.4(12) . . ?
F23 C33 C34 118.9(12) . . ?
C32 C33 C34 120.7(10) . . ?
F24 C34 C33 120.3(10) . . ?
F24 C34 C35 121.3(11) . . ?
C33 C34 C35 118.3(10) . . ?
F25 C35 C30 119.9(8) . . ?
F25 C35 C34 116.1(10) . . ?
C30 C35 C34 124.0(10) . . ?
C41 C36 C37 114.8(9) . . ?
C41 C36 C9 122.3(8) . . ?
C37 C36 C9 122.7(9) . . ?
F1 C37 C38 121.3(9) . . ?
F1 C37 C36 118.0(10) . . ?
C38 C37 C36 120.7(10) . . ?
C39 C38 F2 119.8(10) . . ?
C39 C38 C37 123.0(10) . . ?
F2 C38 C37 117.1(10) . . ?
C38 C39 F3 122.1(11) . . ?
C38 C39 C40 117.3(10) . . ?
F3 C39 C40 120.6(10) . . ?
C41 C40 F4 122.0(10) . . ?
C41 C40 C39 120.3(10) . . ?
F4 C40 C39 117.7(10) . . ?
C40 C41 F5 117.6(9) . . ?
C40 C41 C36 123.8(9) . . ?
F5 C41 C36 118.6(9) . . ?
C47 C42 C43 116.6(8) . . ?
C47 C42 C14 122.6(8) . . ?
C43 C42 C14 120.7(9) . . ?
F6 C43 C42 120.3(9) . . ?
F6 C43 C44 117.4(9) . . ?
C42 C43 C44 122.3(10) . . ?
F7 C44 C45 120.6(9) . . ?
F7 C44 C43 121.0(10) . . ?
C45 C44 C43 118.4(9) . . ?
F8 C45 C46 121.3(10) . . ?
F8 C45 C44 119.0(9) . . ?
C46 C45 C44 119.7(8) . . ?
C45 C46 F9 118.5(9) . . ?
C45 C46 C47 120.6(10) . . ?
F9 C46 C47 120.9(9) . . ?
C42 C47 F10 119.9(8) . . ?
C42 C47 C46 122.5(9) . . ?
F10 C47 C46 117.6(9) . . ?
C53 C48 C49 116.4(10) . . ?
C53 C48 C19 119.2(9) . . ?
C49 C48 C19 124.4(10) . . ?
F11 C49 C48 119.7(9) . . ?
F11 C49 C50 118.7(9) . . ?
C48 C49 C50 121.6(10) . . ?
F12 C50 C51 120.7(10) . . ?
F12 C50 C49 120.5(11) . . ?
C51 C50 C49 118.8(11) . . ?
C50 C51 F13 119.3(12) . . ?
C50 C51 C52 121.6(12) . . ?
F13 C51 C52 119.0(12) . . ?
C53 C52 F14 122.0(13) . . ?
C53 C52 C51 117.2(11) . . ?
F14 C52 C51 120.8(13) . . ?
C52 C53 C48 124.4(11) . . ?
C52 C53 F15 118.2(11) . . ?
C48 C53 F15 117.5(11) . . ?
C55 C54 C59 114.7(10) . . ?
C55 C54 C24 122.7(10) . . ?
C59 C54 C24 122.6(10) . . ?
C56 C55 C54 124.0(12) . . ?
C56 C55 F16 117.5(11) . . ?
C54 C55 F16 118.5(9) . . ?
C55 C56 F17 122.2(12) . . ?
C55 C56 C57 120.5(11) . . ?
F17 C56 C57 117.3(11) . . ?
C58 C57 F18 120.7(11) . . ?
C58 C57 C56 117.9(10) . . ?
F18 C57 C56 121.4(12) . . ?
C57 C58 C59 121.2(11) . . ?
C57 C58 F19 119.2(11) . . ?
C59 C58 F19 119.6(11) . . ?
F20 C59 C58 120.4(11) . . ?
F20 C59 C54 118.0(9) . . ?
C58 C59 C54 121.6(10) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 S1 C1 C2 2.3(7) . . . . ?
C4 S1 C1 C29 -176.4(8) . . . . ?
C29 C1 C2 C3 177.7(8) . . . . ?
S1 C1 C2 C3 -1.1(10) . . . . ?
C1 C2 C3 C4 -1.3(11) . . . . ?
C2 C3 C4 C5 -173.4(8) . . . . ?
C2 C3 C4 S1 3.0(10) . . . . ?
C1 S1 C4 C3 -3.0(7) . . . . ?
C1 S1 C4 C5 173.3(8) . . . . ?
C3 C4 C5 C6 -10.3(14) . . . . ?
S1 C4 C5 C6 173.9(7) . . . . ?
C3 C4 C5 S2 169.0(7) . . . . ?
S1 C4 C5 S2 -6.8(11) . . . . ?
C8 S2 C5 C6 0.9(7) . . . . ?
C8 S2 C5 C4 -178.5(7) . . . . ?
C4 C5 C6 C7 178.3(8) . . . . ?
S2 C5 C6 C7 -1.1(10) . . . . ?
C5 C6 C7 C8 0.8(12) . . . . ?
C6 C7 C8 C9 -178.8(8) . . . . ?
C6 C7 C8 S2 -0.1(10) . . . . ?
C5 S2 C8 C7 -0.5(6) . . . . ?
C5 S2 C8 C9 178.3(7) . . . . ?
C7 C8 C9 C10 -173.5(8) . . . . ?
S2 C8 C9 C10 7.9(12) . . . . ?
C7 C8 C9 C36 0.0(12) . . . . ?
S2 C8 C9 C36 -178.6(6) . . . . ?
C13 N1 C10 C9 178.4(8) . . . . ?
C13 N1 C10 C11 -3.7(10) . . . . ?
C8 C9 C10 N1 -1.2(13) . . . . ?
C36 C9 C10 N1 -174.8(8) . . . . ?
C8 C9 C10 C11 -178.8(8) . . . . ?
C36 C9 C10 C11 7.6(13) . . . . ?
N1 C10 C11 C12 2.1(10) . . . . ?
C9 C10 C11 C12 179.9(9) . . . . ?
C10 C11 C12 C13 0.3(9) . . . . ?
C10 N1 C13 C14 -176.2(8) . . . . ?
C10 N1 C13 C12 3.8(9) . . . . ?
C11 C12 C13 N1 -2.6(10) . . . . ?
C11 C12 C13 C14 177.4(8) . . . . ?
N1 C13 C14 C15 9.1(14) . . . . ?
C12 C13 C14 C15 -170.9(8) . . . . ?
N1 C13 C14 C42 -172.8(8) . . . . ?
C12 C13 C14 C42 7.2(13) . . . . ?
C18 N2 C15 C16 -1.4(11) . . . . ?
C18 N2 C15 C14 177.2(8) . . . . ?
C13 C14 C15 N2 -0.1(14) . . . . ?
C42 C14 C15 N2 -178.2(8) . . . . ?
C13 C14 C15 C16 178.2(9) . . . . ?
C42 C14 C15 C16 0.1(15) . . . . ?
N2 C15 C16 C17 1.0(11) . . . . ?
C14 C15 C16 C17 -177.4(9) . . . . ?
C15 C16 C17 C19 178.0(9) . . . . ?
C15 C16 C17 C18 -0.3(10) . . . . ?
C15 N2 C18 O1 -176.2(9) . . . . ?
C15 N2 C18 C17 1.1(10) . . . . ?
C19 C17 C18 O1 -1.6(16) . . . . ?
C16 C17 C18 O1 176.7(10) . . . . ?
C19 C17 C18 N2 -178.8(9) . . . . ?
C16 C17 C18 N2 -0.5(10) . . . . ?
C16 C17 C19 C20 177.2(10) . . . . ?
C18 C17 C19 C20 -4.8(16) . . . . ?
C16 C17 C19 C48 -1.9(14) . . . . ?
C18 C17 C19 C48 176.1(8) . . . . ?
C17 C19 C20 N3 -15.5(18) . . . . ?
C48 C19 C20 N3 163.6(10) . . . . ?
C17 C19 C20 C21 168.0(10) . . . . ?
C48 C19 C20 C21 -12.9(15) . . . . ?
C23 N3 C20 C19 -172.5(10) . . . . ?
C23 N3 C20 C21 4.6(11) . . . . ?
C19 C20 C21 C22 175.2(11) . . . . ?
N3 C20 C21 C22 -2.0(13) . . . . ?
C20 C21 C22 C23 -1.2(14) . . . . ?
C20 N3 C23 C24 165.9(11) . . . . ?
C20 N3 C23 C22 -5.4(11) . . . . ?
C21 C22 C23 C24 -168.0(11) . . . . ?
C21 C22 C23 N3 3.9(13) . . . . ?
N3 C23 C24 C25 1(2) . . . . ?
C22 C23 C24 C25 170.4(11) . . . . ?
N3 C23 C24 C54 -172.1(10) . . . . ?
C22 C23 C24 C54 -2.3(15) . . . . ?
C28 N4 C25 C24 177.0(10) . . . . ?
C28 N4 C25 C26 -0.8(11) . . . . ?
C23 C24 C25 N4 16.4(18) . . . . ?
C54 C24 C25 N4 -171.0(9) . . . . ?
C23 C24 C25 C26 -166.1(11) . . . . ?
C54 C24 C25 C26 6.6(14) . . . . ?
N4 C25 C26 C27 0.7(12) . . . . ?
C24 C25 C26 C27 -177.2(9) . . . . ?
C25 C26 C27 C28 -0.3(12) . . . . ?
C25 N4 C28 C29 -170.8(9) . . . . ?
C25 N4 C28 C27 0.6(10) . . . . ?
C26 C27 C28 N4 -0.2(12) . . . . ?
C26 C27 C28 C29 172.1(9) . . . . ?
N4 C28 C29 C1 -0.3(16) . . . . ?
C27 C28 C29 C1 -171.1(9) . . . . ?
N4 C28 C29 C30 179.2(9) . . . . ?
C27 C28 C29 C30 8.4(12) . . . . ?
C2 C1 C29 C28 161.6(9) . . . . ?
S1 C1 C29 C28 -19.9(14) . . . . ?
C2 C1 C29 C30 -18.0(12) . . . . ?
S1 C1 C29 C30 160.6(7) . . . . ?
C28 C29 C30 C35 -104.8(11) . . . . ?
C1 C29 C30 C35 74.8(11) . . . . ?
C28 C29 C30 C31 74.6(11) . . . . ?
C1 C29 C30 C31 -105.7(10) . . . . ?
C35 C30 C31 F21 179.4(8) . . . . ?
C29 C30 C31 F21 -0.1(13) . . . . ?
C35 C30 C31 C32 2.0(14) . . . . ?
C29 C30 C31 C32 -177.4(9) . . . . ?
F21 C31 C32 F22 1.3(14) . . . . ?
C30 C31 C32 F22 178.7(9) . . . . ?
F21 C31 C32 C33 -177.8(9) . . . . ?
C30 C31 C32 C33 -0.4(16) . . . . ?
F22 C32 C33 F23 0.6(16) . . . . ?
C31 C32 C33 F23 179.8(9) . . . . ?
F22 C32 C33 C34 179.6(9) . . . . ?
C31 C32 C33 C34 -1.2(16) . . . . ?
F23 C33 C34 F24 1.1(15) . . . . ?
C32 C33 C34 F24 -177.9(9) . . . . ?
F23 C33 C34 C35 -180.0(9) . . . . ?
C32 C33 C34 C35 1.0(16) . . . . ?
C31 C30 C35 F25 177.6(8) . . . . ?
C29 C30 C35 F25 -2.9(14) . . . . ?
C31 C30 C35 C34 -2.2(14) . . . . ?
C29 C30 C35 C34 177.2(9) . . . . ?
F24 C34 C35 F25 -0.1(14) . . . . ?
C33 C34 C35 F25 -179.1(9) . . . . ?
F24 C34 C35 C30 179.8(9) . . . . ?
C33 C34 C35 C30 0.8(15) . . . . ?
C10 C9 C36 C41 67.4(12) . . . . ?
C8 C9 C36 C41 -106.6(10) . . . . ?
C10 C9 C36 C37 -108.1(10) . . . . ?
C8 C9 C36 C37 77.9(11) . . . . ?
C41 C36 C37 F1 177.7(9) . . . . ?
C9 C36 C37 F1 -6.5(15) . . . . ?
C41 C36 C37 C38 -2.1(15) . . . . ?
C9 C36 C37 C38 173.7(9) . . . . ?
F1 C37 C38 C39 -177.3(12) . . . . ?
C36 C37 C38 C39 2.4(19) . . . . ?
F1 C37 C38 F2 -0.5(16) . . . . ?
C36 C37 C38 F2 179.3(10) . . . . ?
F2 C38 C39 F3 4(2) . . . . ?
C37 C38 C39 F3 -179.1(11) . . . . ?
F2 C38 C39 C40 -177.8(11) . . . . ?
C37 C38 C39 C40 -1(2) . . . . ?
C38 C39 C40 C41 -0.5(19) . . . . ?
F3 C39 C40 C41 177.6(11) . . . . ?
C38 C39 C40 F4 178.2(11) . . . . ?
F3 C39 C40 F4 -3.6(18) . . . . ?
F4 C40 C41 F5 2.1(16) . . . . ?
C39 C40 C41 F5 -179.1(10) . . . . ?
F4 C40 C41 C36 -178.0(10) . . . . ?
C39 C40 C41 C36 0.8(18) . . . . ?
C37 C36 C41 C40 0.5(15) . . . . ?
C9 C36 C41 C40 -175.3(10) . . . . ?
C37 C36 C41 F5 -179.6(9) . . . . ?
C9 C36 C41 F5 4.6(14) . . . . ?
C15 C14 C42 C47 -75.2(12) . . . . ?
C13 C14 C42 C47 106.6(12) . . . . ?
C15 C14 C42 C43 108.8(11) . . . . ?
C13 C14 C42 C43 -69.4(12) . . . . ?
C47 C42 C43 F6 -179.6(8) . . . . ?
C14 C42 C43 F6 -3.3(13) . . . . ?
C47 C42 C43 C44 0.7(14) . . . . ?
C14 C42 C43 C44 177.0(9) . . . . ?
F6 C43 C44 F7 0.3(13) . . . . ?
C42 C43 C44 F7 180.0(8) . . . . ?
F6 C43 C44 C45 179.7(8) . . . . ?
C42 C43 C44 C45 -0.6(14) . . . . ?
F7 C44 C45 F8 1.3(14) . . . . ?
C43 C44 C45 F8 -178.1(8) . . . . ?
F7 C44 C45 C46 179.2(9) . . . . ?
C43 C44 C45 C46 -0.2(14) . . . . ?
F8 C45 C46 F9 -1.9(14) . . . . ?
C44 C45 C46 F9 -179.7(9) . . . . ?
F8 C45 C46 C47 178.7(9) . . . . ?
C44 C45 C46 C47 0.8(15) . . . . ?
C43 C42 C47 F10 -179.7(8) . . . . ?
C14 C42 C47 F10 4.1(14) . . . . ?
C43 C42 C47 C46 -0.1(15) . . . . ?
C14 C42 C47 C46 -176.3(9) . . . . ?
C45 C46 C47 C42 -0.6(16) . . . . ?
F9 C46 C47 C42 179.9(9) . . . . ?
C45 C46 C47 F10 178.9(8) . . . . ?
F9 C46 C47 F10 -0.5(14) . . . . ?
C20 C19 C48 C53 -85.7(12) . . . . ?
C17 C19 C48 C53 93.5(12) . . . . ?
C20 C19 C48 C49 93.3(12) . . . . ?
C17 C19 C48 C49 -87.4(12) . . . . ?
C53 C48 C49 F11 -178.4(10) . . . . ?
C19 C48 C49 F11 2.6(15) . . . . ?
C53 C48 C49 C50 -0.3(16) . . . . ?
C19 C48 C49 C50 -179.3(9) . . . . ?
F11 C49 C50 F12 -3.5(16) . . . . ?
C48 C49 C50 F12 178.4(9) . . . . ?
F11 C49 C50 C51 179.4(10) . . . . ?
C48 C49 C50 C51 1.3(17) . . . . ?
F12 C50 C51 F13 3.7(18) . . . . ?
C49 C50 C51 F13 -179.2(11) . . . . ?
F12 C50 C51 C52 -179.1(12) . . . . ?
C49 C50 C51 C52 -2(2) . . . . ?
C50 C51 C52 C53 2(2) . . . . ?
F13 C51 C52 C53 178.9(13) . . . . ?
C50 C51 C52 F14 -176.5(13) . . . . ?
F13 C51 C52 F14 1(2) . . . . ?
F14 C52 C53 C48 177.5(14) . . . . ?
C51 C52 C53 C48 -1(2) . . . . ?
F14 C52 C53 F15 -2(2) . . . . ?
C51 C52 C53 F15 179.8(13) . . . . ?
C49 C48 C53 C52 0(2) . . . . ?
C19 C48 C53 C52 179.0(13) . . . . ?
C49 C48 C53 F15 179.6(10) . . . . ?
C19 C48 C53 F15 -1.4(17) . . . . ?
C23 C24 C54 C55 74.2(14) . . . . ?
C25 C24 C54 C55 -99.9(13) . . . . ?
C23 C24 C54 C59 -107.4(12) . . . . ?
C25 C24 C54 C59 78.6(13) . . . . ?
C59 C54 C55 C56 2.5(19) . . . . ?
C24 C54 C55 C56 -178.9(12) . . . . ?
C59 C54 C55 F16 -179.8(10) . . . . ?
C24 C54 C55 F16 -1.2(18) . . . . ?
C54 C55 C56 F17 177.4(12) . . . . ?
F16 C55 C56 F17 -0.3(19) . . . . ?
C54 C55 C56 C57 -2(2) . . . . ?
F16 C55 C56 C57 -179.3(11) . . . . ?
C55 C56 C57 C58 -0.2(19) . . . . ?
F17 C56 C57 C58 -179.2(11) . . . . ?
C55 C56 C57 F18 179.5(11) . . . . ?
F17 C56 C57 F18 0.5(18) . . . . ?
F18 C57 C58 C59 -178.9(10) . . . . ?
C56 C57 C58 C59 0.8(18) . . . . ?
F18 C57 C58 F19 1.8(17) . . . . ?
C56 C57 C58 F19 -178.5(11) . . . . ?
C57 C58 C59 F20 178.7(10) . . . . ?
F19 C58 C59 F20 -1.9(16) . . . . ?
C57 C58 C59 C54 0.3(17) . . . . ?
F19 C58 C59 C54 179.6(10) . . . . ?
C55 C54 C59 F20 179.7(10) . . . . ?
C24 C54 C59 F20 1.1(16) . . . . ?
C55 C54 C59 C58 -1.9(16) . . . . ?
C24 C54 C59 C58 179.6(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
C12 H12 F8 0.94 2.60 3.507(10) 162.3 2_556
C11 H11 F21 0.94 2.52 3.369(12) 150.7 2_666
C6 H6 F10 0.94 2.54 3.213(11) 128.5 2_666
C2 H2 F25 0.94 2.51 3.078(11) 119.0 .
C2 H2 F8 0.94 2.62 3.293(11) 129.3 1_665
N4 H4 S1 0.87 2.75 3.291(9) 121.4 .
N3 H3 O1 0.87 2.07 2.765(11) 136.3 .
C12 H12 F8 0.94 2.60 3.507(10) 162.3 2_556
C11 H11 F21 0.94 2.52 3.369(12) 150.7 2_666
C7 H7 F20 0.94 2.64 3.558(12) 166.2 2_766
C6 H6 F10 0.94 2.54 3.213(11) 128.5 2_666
C2 H2 F25 0.94 2.51 3.078(11) 119.0 .
C2 H2 F8 0.94 2.62 3.293(11) 129.3 1_665
N4 H4 S1 0.87 2.75 3.291(9) 121.4 .
N3 H3 O1 0.87 2.07 2.765(11) 136.3 .
C12 H12 F8 0.94 2.60 3.507(10) 162.3 2_556
C11 H11 F21 0.94 2.52 3.369(12) 150.7 2_666
C6 H6 F10 0.94 2.54 3.213(11) 128.5 2_666
C2 H2 F25 0.94 2.51 3.078(11) 119.0 .
C2 H2 F8 0.94 2.62 3.293(11) 129.3 1_665
N4 H4 S1 0.87 2.75 3.291(9) 121.4 .
N3 H3 O1 0.87 2.07 2.765(11) 136.3 .
C12 H12 F8 0.94 2.60 3.507(10) 162.3 2_556
C11 H11 F21 0.94 2.52 3.369(12) 150.7 2_666
C6 H6 F10 0.94 2.54 3.213(11) 128.5 2_666
C2 H2 F25 0.94 2.51 3.078(11) 119.0 .
C2 H2 F8 0.94 2.62 3.293(11) 129.3 1_665
N3 H3 O1 0.87 2.07 2.765(11) 136.3 .
N3 H3 O1 0.87 2.07 2.765(11) 136.3 .
C2 H2 F8 0.94 2.62 3.293(11) 129.3 1_665
C2 H2 F25 0.94 2.51 3.078(11) 119.0 .
C6 H6 F10 0.94 2.54 3.213(11) 128.5 2_666
C11 H11 F21 0.94 2.52 3.369(12) 150.7 2_666
C12 H12 F8 0.94 2.60 3.507(10) 162.3 2_556
N3 H3 O1 0.87 2.07 2.765(11) 136.3 .
N4 H4 S1 0.87 2.75 3.291(9) 121.4 .
C2 H2 F8 0.94 2.62 3.293(11) 129.3 1_665
C2 H2 F25 0.94 2.51 3.078(11) 119.0 .
C6 H6 F10 0.94 2.54 3.213(11) 128.5 2_666
C7 H7 F20 0.94 2.64 3.558(12) 166.2 2_766
C11 H11 F21 0.94 2.52 3.369(12) 150.7 2_666
C12 H12 F8 0.94 2.60 3.507(10) 162.3 2_556
N3 H3 O1 0.87 2.07 2.765(11) 136.3 .
N4 H4 S1 0.87 2.75 3.291(9) 121.4 .
C2 H2 F8 0.94 2.62 3.293(11) 129.3 1_665
C2 H2 F25 0.94 2.51 3.078(11) 119.0 .
C6 H6 F10 0.94 2.54 3.213(11) 128.5 2_666
C11 H11 F21 0.94 2.52 3.369(12) 150.7 2_666
C12 H12 F8 0.94 2.60 3.507(10) 162.3 2_556
N3 H3 O1 0.87 2.07 2.765(11) 136.3 .
N4 H4 S1 0.87 2.75 3.291(9) 121.4 .
C2 H2 F8 0.94 2.62 3.293(11) 129.3 1_665
C2 H2 F25 0.94 2.51 3.078(11) 119.0 .
C6 H6 F10 0.94 2.54 3.213(11) 128.5 2_666
C7 H7 F20 0.94 2.64 3.558(12) 166.2 2_766
C11 H11 F21 0.94 2.52 3.369(12) 150.7 2_666
C12 H12 F8 0.94 2.60 3.507(10) 162.3 2_556

_refine_diff_density_max         0.810
_refine_diff_density_min         -0.491
_refine_diff_density_rms         0.099

_shelxl_version_number           2013-4



####################################################################### 
# 
# 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_mo_d8v22326_0m
_database_code_depnum_ccdc_archive 'CCDC 2277041'
loop_
_audit_author_name
_audit_author_address
'meng sun'
;ECUST
China
;
_audit_update_record             
;
2023-06-27 deposited with the CCDC.	2024-01-02 downloaded from the CCDC.
;
_audit_creation_date             2022-09-07
_audit_creation_method           
; 
Olex2 1.2 
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) 
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
; 
 ? 
;
_chemical_formula_moiety         'C77 H27 Cl F25 N4 O P Pd S2'
_chemical_formula_sum            'C77 H27 Cl F25 N4 O P Pd S2'
_chemical_formula_weight         1735.96
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   16.9156(14)
_cell_length_b                   17.3251(16)
_cell_length_c                   19.0029(17)
_cell_angle_alpha                70.416(3)
_cell_angle_beta                 65.162(2)
_cell_angle_gamma                76.985(3)
_cell_volume                     4738.3(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9894
_cell_measurement_temperature    213
_cell_measurement_theta_max      54.967
_cell_measurement_theta_min      4.624
_shelx_estimated_absorpt_T_max   0.960
_shelx_estimated_absorpt_T_min   0.943
_exptl_absorpt_coefficient_mu    0.372
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5471
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_special_details           
; 
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0736
_diffrn_reflns_av_unetI/netI     0.0572
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            102513
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.518
_diffrn_reflns_theta_min         2.497
_diffrn_ambient_temperature      213
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                17568
_reflns_number_total             21690
_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. 
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.427
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1013
_refine_ls_number_reflns         21690
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0471
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1440
_refine_ls_wR_factor_ref         0.1539
_refine_special_details          
; 
 ? 
;
_olex2_refinement_description    
; 
1. Fixed Uiso 
 At 1.2 times of: 
  All C(H) groups 
2.a Aromatic/amide H refined with riding coordinates: 
 C2(H2), C3(H3A), C7(H7), C12(H12), C13(H13), C17(H17), C18(H18), C22(H22), 
 C23(H23), C26(H26), C27(H27), C61(H61), C62(H62), C63(H63), C64(H64), C65(H65), 
  C67(H67), C68(H68), C69(H69), C70(H70), C71(H71), C74(H74), C75(H75), 
 C76(H76), C77(H77), C78(H78) 
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.42483(2) 0.30830(2) 0.35278(2) 0.03341(7) Uani 1 1 d . . . . .
Cl1 Cl 0.54523(4) 0.35687(4) 0.24292(4) 0.05625(17) Uani 1 1 d . . . . .
S1 S 0.50960(4) 0.13551(3) 0.34369(3) 0.03631(13) Uani 1 1 d . . . . .
S2 S 0.56440(3) 0.07296(3) 0.50708(3) 0.03461(12) Uani 1 1 d . . . . .
P1 P 0.44680(4) 0.39019(3) 0.41094(4) 0.03627(13) Uani 1 1 d . . . . .
F1 F 0.62939(17) 0.29967(16) 0.06474(12) 0.1110(9) Uani 1 1 d . . . . .
F2 F 0.6890(2) 0.3001(2) -0.09135(13) 0.1363(12) Uani 1 1 d . . . . .
F3 F 0.63297(12) 0.19429(14) -0.13392(9) 0.0819(6) Uani 1 1 d . . . . .
F4 F 0.51955(15) 0.08767(15) -0.02014(12) 0.0914(7) Uani 1 1 d . . . . .
F5 F 0.45727(15) 0.08933(13) 0.13418(11) 0.0911(7) Uani 1 1 d . . . . .
F6 F 0.17799(11) 0.46647(10) 0.30083(11) 0.0650(4) Uani 1 1 d . . . . .
F7 F 0.02336(12) 0.51982(11) 0.28429(13) 0.0802(6) Uani 1 1 d . . . . .
F8 F -0.09699(12) 0.41325(14) 0.33663(15) 0.0916(7) Uani 1 1 d . . . . .
F9 F -0.06212(11) 0.25233(13) 0.40760(14) 0.0867(6) Uani 1 1 d . . . . .
F10 F 0.09109(10) 0.19838(9) 0.42572(10) 0.0546(4) Uani 1 1 d . . . . .
F11 F 0.08684(14) 0.0615(2) 0.6648(2) 0.1495(14) Uani 1 1 d . . . . .
F12 F -0.08781(17) 0.0619(3) 0.7246(3) 0.226(3) Uani 1 1 d . . . . .
F13 F -0.19263(14) 0.1880(3) 0.7778(2) 0.1860(18) Uani 1 1 d . . . . .
F14 F -0.12225(14) 0.31520(17) 0.77364(19) 0.1326(11) Uani 1 1 d . . . . .
F15 F 0.05259(12) 0.31356(12) 0.71845(16) 0.1020(8) Uani 1 1 d . . . . .
F16 F 0.32735(16) -0.01108(13) 0.93788(11) 0.0907(6) Uani 1 1 d . . . . .
F17 F 0.28717(19) -0.00739(19) 1.08908(12) 0.1259(10) Uani 1 1 d . . . . .
F18 F 0.2872(2) 0.1315(2) 1.12020(14) 0.1543(13) Uani 1 1 d . . . . .
F19 F 0.3386(3) 0.2701(2) 0.9955(2) 0.1665(14) Uani 1 1 d . . . . .
F20 F 0.3767(2) 0.26685(16) 0.84437(16) 0.1179(9) Uani 1 1 d . . . . .
F21 F 0.68978(10) -0.10876(10) 0.71688(10) 0.0614(4) Uani 1 1 d . . . . .
F22 F 0.84713(12) -0.16096(10) 0.72857(11) 0.0694(5) Uani 1 1 d . . . . .
F23 F 0.98150(11) -0.06614(13) 0.63751(13) 0.0800(6) Uani 1 1 d . . . . .
F24 F 0.95789(11) 0.07998(12) 0.53477(14) 0.0878(6) Uani 1 1 d . . . . .
F25 F 0.80149(11) 0.13168(10) 0.52113(12) 0.0771(6) Uani 1 1 d . . . . .
O1 O 0.37275(9) 0.19736(9) 0.54795(9) 0.0371(3) Uani 1 1 d . . . . .
N1 N 0.37999(11) 0.25922(11) 0.28922(11) 0.0343(4) Uani 1 1 d . . . . .
N2 N 0.32005(11) 0.25967(11) 0.44657(10) 0.0333(4) Uani 1 1 d . . . . .
N3 N 0.29505(12) 0.15127(12) 0.70896(12) 0.0377(4) Uani 1 1 d . . . . .
H3 H 0.3373(15) 0.1582(13) 0.6621(15) 0.029(6) Uiso 1 1 d . . . . .
N4 N 0.50073(12) 0.09313(12) 0.68463(11) 0.0382(4) Uani 1 1 d . . . . .
C1 C 0.42328(14) 0.24804(14) 0.21349(13) 0.0357(5) Uani 1 1 d . . . . .
C2 C 0.36667(15) 0.28264(15) 0.16754(14) 0.0421(5) Uani 1 1 d . . . . .
H2 H 0.3815 0.2861 0.1131 0.051 Uiso 1 1 calc R . . . .
C3 C 0.28949(16) 0.30843(15) 0.21795(14) 0.0420(5) Uani 1 1 d . . . . .
H3A H 0.2393 0.3320 0.2059 0.050 Uiso 1 1 calc R . . . .
C4 C 0.29759(14) 0.29332(13) 0.29443(13) 0.0360(5) Uani 1 1 d . . . . .
C5 C 0.22881(14) 0.30126(13) 0.36724(13) 0.0358(5) Uani 1 1 d . . . . .
C6 C 0.23913(13) 0.27467(13) 0.44128(13) 0.0339(4) Uani 1 1 d . . . . .
C7 C 0.17354(14) 0.25215(14) 0.51919(14) 0.0388(5) Uani 1 1 d . . . . .
H7 H 0.1128 0.2594 0.5316 0.047 Uiso 1 1 calc R . . . .
C8 C 0.21446(13) 0.21761(13) 0.57391(13) 0.0335(4) Uani 1 1 d . . . . .
C9 C 0.31113(13) 0.22237(12) 0.52436(13) 0.0317(4) Uani 1 1 d . . . . .
C10 C 0.17341(14) 0.18653(14) 0.65722(13) 0.0375(5) Uani 1 1 d . . . . .
C11 C 0.20919(14) 0.15974(14) 0.71716(13) 0.0390(5) Uani 1 1 d . . . . .
C12 C 0.15818(17) 0.14406(18) 0.80126(15) 0.0533(7) Uani 1 1 d . . . . .
H12 H 0.0972 0.1420 0.8255 0.064 Uiso 1 1 calc R . . . .
C13 C 0.21256(17) 0.13259(19) 0.84013(15) 0.0568(7) Uani 1 1 d . . . . .
H13 H 0.1954 0.1238 0.8959 0.068 Uiso 1 1 calc R . . . .
C14 C 0.30092(16) 0.13603(16) 0.78219(14) 0.0440(5) Uani 1 1 d . . . . .
C15 C 0.37433(17) 0.12665(16) 0.80068(14) 0.0456(6) Uani 1 1 d . . . . .
C16 C 0.46379(16) 0.11343(15) 0.75545(14) 0.0418(5) Uani 1 1 d . . . . .
C17 C 0.53084(17) 0.11085(17) 0.78666(15) 0.0492(6) Uani 1 1 d . . . . .
H17 H 0.5216 0.1240 0.8338 0.059 Uiso 1 1 calc R . . . .
C18 C 0.60628(17) 0.08658(16) 0.73574(15) 0.0461(6) Uani 1 1 d . . . . .
H18 H 0.6612 0.0788 0.7398 0.055 Uiso 1 1 calc R . . . .
C19 C 0.58855(15) 0.07419(14) 0.67216(13) 0.0380(5) Uani 1 1 d . . . . .
C20 C 0.65237(14) 0.04115(13) 0.61168(13) 0.0355(5) Uani 1 1 d . . . . .
C21 C 0.64760(14) 0.02925(13) 0.54357(13) 0.0358(4) Uani 1 1 d . . . . .
C22 C 0.71417(16) -0.01196(15) 0.49065(15) 0.0462(6) Uani 1 1 d . . . . .
H22 H 0.7640 -0.0414 0.5007 0.055 Uiso 1 1 calc R . . . .
C23 C 0.70025(16) -0.00558(15) 0.42253(15) 0.0447(5) Uani 1 1 d . . . . .
H23 H 0.7388 -0.0311 0.3822 0.054 Uiso 1 1 calc R . . . .
C24 C 0.62357(14) 0.04226(13) 0.41936(13) 0.0364(5) Uani 1 1 d . . . . .
C25 C 0.60153(15) 0.06991(13) 0.34963(13) 0.0366(5) Uani 1 1 d . . . . .
C26 C 0.65463(16) 0.05619(15) 0.27516(14) 0.0448(5) Uani 1 1 d . . . . .
H26 H 0.7066 0.0206 0.2668 0.054 Uiso 1 1 calc R . . . .
C27 C 0.62450(16) 0.09899(16) 0.21519(15) 0.0450(5) Uani 1 1 d . . . . .
H27 H 0.6540 0.0956 0.1618 0.054 Uiso 1 1 calc R . . . .
C28 C 0.54548(14) 0.14860(14) 0.24031(13) 0.0374(5) Uani 1 1 d . . . . .
C29 C 0.50153(15) 0.19937(14) 0.19024(13) 0.0373(5) Uani 1 1 d . . . . .
C30 C 0.54013(15) 0.19641(15) 0.10416(13) 0.0405(5) Uani 1 1 d . . . . .
C31 C 0.5998(2) 0.2476(2) 0.04530(17) 0.0638(8) Uani 1 1 d . . . . .
C32 C 0.6318(2) 0.2473(2) -0.03575(18) 0.0727(9) Uani 1 1 d . . . . .
C33 C 0.60331(18) 0.1953(2) -0.05669(15) 0.0584(7) Uani 1 1 d . . . . .
C34 C 0.54534(18) 0.14135(19) 0.00073(16) 0.0545(7) Uani 1 1 d . . . . .
C35 C 0.51415(18) 0.14308(17) 0.07977(15) 0.0510(6) Uani 1 1 d . . . . .
C36 C 0.13991(14) 0.33043(14) 0.36386(13) 0.0380(5) Uani 1 1 d . . . . .
C37 C 0.11947(16) 0.41246(15) 0.32817(16) 0.0463(6) Uani 1 1 d . . . . .
C38 C 0.04098(18) 0.44051(17) 0.31856(18) 0.0567(7) Uani 1 1 d . . . . .
C39 C -0.02020(17) 0.3862(2) 0.3458(2) 0.0608(7) Uani 1 1 d . . . . .
C40 C -0.00275(17) 0.30521(19) 0.38143(19) 0.0566(7) Uani 1 1 d . . . . .
C41 C 0.07629(15) 0.27813(15) 0.39062(15) 0.0428(5) Uani 1 1 d . . . . .
C42 C 0.07574(15) 0.18749(18) 0.68881(15) 0.0472(6) Uani 1 1 d . . . . .
C43 C 0.03717(19) 0.1257(3) 0.6906(2) 0.0851(12) Uani 1 1 d . . . . .
C44 C -0.0525(3) 0.1240(4) 0.7213(3) 0.130(2) Uani 1 1 d . . . . .
C45 C -0.1055(2) 0.1894(4) 0.7485(3) 0.1121(17) Uani 1 1 d . . . . .
C46 C -0.0695(2) 0.2523(3) 0.7461(2) 0.0838(11) Uani 1 1 d . . . . .
C47 C 0.01914(18) 0.2517(2) 0.71700(19) 0.0617(8) Uani 1 1 d . . . . .
C48 C 0.35177(18) 0.1281(2) 0.88634(16) 0.0559(7) Uani 1 1 d . . . . .
C49 C 0.3309(2) 0.0599(2) 0.95020(17) 0.0642(8) Uani 1 1 d . . . . .
C50 C 0.3085(2) 0.0608(3) 1.02932(19) 0.0828(11) Uani 1 1 d . . . . .
C51 C 0.3077(3) 0.1307(4) 1.0445(2) 0.1011(15) Uani 1 1 d . . . . .
C52 C 0.3334(3) 0.2004(4) 0.9814(3) 0.1086(16) Uani 1 1 d . . . . .
C53 C 0.3536(3) 0.1981(3) 0.9044(2) 0.0825(10) Uani 1 1 d . . . . .
C54 C 0.74032(14) 0.01302(14) 0.61876(14) 0.0380(5) Uani 1 1 d . . . . .
C55 C 0.75456(16) -0.06074(15) 0.67154(15) 0.0426(5) Uani 1 1 d . . . . .
C56 C 0.83545(18) -0.08770(16) 0.67830(16) 0.0486(6) Uani 1 1 d . . . . .
C57 C 0.90280(17) -0.04037(18) 0.63220(17) 0.0535(6) Uani 1 1 d . . . . .
C58 C 0.89179(17) 0.03295(18) 0.57875(18) 0.0564(7) Uani 1 1 d . . . . .
C59 C 0.81078(17) 0.05911(16) 0.57306(16) 0.0494(6) Uani 1 1 d . . . . .
C60 C 0.37102(16) 0.38561(14) 0.51418(15) 0.0417(5) Uani 1 1 d . . . . .
C61 C 0.28213(17) 0.40889(15) 0.52751(17) 0.0487(6) Uani 1 1 d . . . . .
H61 H 0.2639 0.4275 0.4837 0.058 Uiso 1 1 calc R . . . .
C62 C 0.2214(2) 0.40468(18) 0.6040(2) 0.0647(8) Uani 1 1 d . . . . .
H62 H 0.1620 0.4200 0.6120 0.078 Uiso 1 1 calc R . . . .
C63 C 0.2463(3) 0.3785(2) 0.6689(2) 0.0739(10) Uani 1 1 d . . . . .
H63 H 0.2044 0.3762 0.7210 0.089 Uiso 1 1 calc R . . . .
C64 C 0.3338(3) 0.3553(2) 0.65659(19) 0.0721(10) Uani 1 1 d . . . . .
H64 H 0.3510 0.3367 0.7011 0.087 Uiso 1 1 calc R . . . .
C65 C 0.3969(2) 0.35903(16) 0.58000(16) 0.0536(6) Uani 1 1 d . . . . .
H65 H 0.4562 0.3438 0.5725 0.064 Uiso 1 1 calc R . . . .
C67 C 0.5789(2) 0.28812(17) 0.4494(2) 0.0685(9) Uani 1 1 d . . . . .
H67 H 0.5410 0.2476 0.4668 0.082 Uiso 1 1 calc R . . . .
C68 C 0.6581(2) 0.26667(19) 0.4576(3) 0.0815(12) Uani 1 1 d . . . . .
H68 H 0.6737 0.2117 0.4819 0.098 Uiso 1 1 calc R . . . .
C69 C 0.71514(19) 0.32540(19) 0.4305(2) 0.0686(9) Uani 1 1 d . . . . .
H69 H 0.7701 0.3104 0.4351 0.082 Uiso 1 1 calc R . . . .
C70 C 0.69126(18) 0.40514(18) 0.3971(2) 0.0669(9) Uani 1 1 d . . . . .
H70 H 0.7297 0.4453 0.3793 0.080 Uiso 1 1 calc R . . . .
C71 C 0.61143(17) 0.42780(16) 0.38895(18) 0.0525(6) Uani 1 1 d . . . . .
H71 H 0.5958 0.4830 0.3654 0.063 Uiso 1 1 calc R . . . .
C72 C 0.55433(15) 0.36915(14) 0.41552(15) 0.0417(5) Uani 1 1 d . . . . .
C73 C 0.42953(17) 0.49868(14) 0.36110(15) 0.0453(5) Uani 1 1 d . . . . .
C74 C 0.42853(19) 0.55855(16) 0.39555(18) 0.0533(6) Uani 1 1 d . . . . .
H74 H 0.4382 0.5427 0.4439 0.064 Uiso 1 1 calc R . . . .
C75 C 0.4135(2) 0.64115(17) 0.3591(2) 0.0656(8) Uani 1 1 d . . . . .
H75 H 0.4149 0.6812 0.3818 0.079 Uiso 1 1 calc R . . . .
C76 C 0.3967(3) 0.6646(2) 0.2904(2) 0.0929(13) Uani 1 1 d . . . . .
H76 H 0.3852 0.7207 0.2665 0.111 Uiso 1 1 calc R . . . .
C77 C 0.3965(4) 0.6071(2) 0.2564(3) 0.1138(18) Uani 1 1 d . . . . .
H77 H 0.3855 0.6241 0.2086 0.137 Uiso 1 1 calc R . . . .
C78 C 0.4122(3) 0.5233(2) 0.2912(2) 0.0835(11) Uani 1 1 d . . . . .
H78 H 0.4111 0.4840 0.2676 0.100 Uiso 1 1 calc R . . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 Cl1 2.2882(6) . ?
Pd1 P1 2.2374(6) . ?
Pd1 N1 2.1227(17) . ?
Pd1 N2 2.0101(17) . ?
S1 C25 1.729(2) . ?
S1 C28 1.744(2) . ?
S2 C21 1.739(2) . ?
S2 C24 1.737(2) . ?
P1 C60 1.824(3) . ?
P1 C72 1.806(2) . ?
P1 C73 1.819(2) . ?
F1 C31 1.335(4) . ?
F2 C32 1.335(4) . ?
F3 C33 1.342(3) . ?
F4 C34 1.337(3) . ?
F5 C35 1.336(3) . ?
F6 C37 1.336(3) . ?
F7 C38 1.334(3) . ?
F8 C39 1.341(3) . ?
F9 C40 1.336(3) . ?
F10 C41 1.335(3) . ?
F11 C43 1.335(4) . ?
F12 C44 1.316(5) . ?
F13 C45 1.341(4) . ?
F14 C46 1.346(4) . ?
F15 C47 1.332(4) . ?
F16 C49 1.345(4) . ?
F17 C50 1.329(5) . ?
F18 C51 1.336(4) . ?
F19 C52 1.351(6) . ?
F20 C53 1.341(5) . ?
F21 C55 1.331(3) . ?
F22 C56 1.340(3) . ?
F23 C57 1.341(3) . ?
F24 C58 1.335(3) . ?
F25 C59 1.337(3) . ?
O1 C9 1.239(2) . ?
N1 C1 1.372(3) . ?
N1 C4 1.362(3) . ?
N2 C6 1.374(3) . ?
N2 C9 1.357(3) . ?
N3 H3 0.87(2) . ?
N3 C11 1.373(3) . ?
N3 C14 1.369(3) . ?
N4 C16 1.356(3) . ?
N4 C19 1.381(3) . ?
C1 C2 1.460(3) . ?
C1 C29 1.383(3) . ?
C2 H2 0.9400 . ?
C2 C3 1.340(3) . ?
C3 H3A 0.9400 . ?
C3 C4 1.448(3) . ?
C4 C5 1.411(3) . ?
C5 C6 1.399(3) . ?
C5 C36 1.496(3) . ?
C6 C7 1.415(3) . ?
C7 H7 0.9400 . ?
C7 C8 1.385(3) . ?
C8 C9 1.511(3) . ?
C8 C10 1.397(3) . ?
C10 C11 1.406(3) . ?
C10 C42 1.500(3) . ?
C11 C12 1.424(3) . ?
C12 H12 0.9400 . ?
C12 C13 1.349(4) . ?
C13 H13 0.9400 . ?
C13 C14 1.436(4) . ?
C14 C15 1.389(3) . ?
C15 C16 1.401(3) . ?
C15 C48 1.516(3) . ?
C16 C17 1.471(3) . ?
C17 H17 0.9400 . ?
C17 C18 1.317(4) . ?
C18 H18 0.9400 . ?
C18 C19 1.450(3) . ?
C19 C20 1.391(3) . ?
C20 C21 1.414(3) . ?
C20 C54 1.506(3) . ?
C21 C22 1.399(3) . ?
C22 H22 0.9400 . ?
C22 C23 1.375(3) . ?
C23 H23 0.9400 . ?
C23 C24 1.386(3) . ?
C24 C25 1.426(3) . ?
C25 C26 1.388(3) . ?
C26 H26 0.9400 . ?
C26 C27 1.364(3) . ?
C27 H27 0.9400 . ?
C27 C28 1.405(3) . ?
C28 C29 1.404(3) . ?
C29 C30 1.500(3) . ?
C30 C31 1.359(4) . ?
C30 C35 1.379(4) . ?
C31 C32 1.403(4) . ?
C32 C33 1.341(5) . ?
C33 C34 1.362(4) . ?
C34 C35 1.376(4) . ?
C36 C37 1.389(3) . ?
C36 C41 1.381(3) . ?
C37 C38 1.373(3) . ?
C38 C39 1.374(4) . ?
C39 C40 1.363(4) . ?
C40 C41 1.377(3) . ?
C42 C43 1.358(4) . ?
C42 C47 1.390(4) . ?
C43 C44 1.381(5) . ?
C44 C45 1.379(7) . ?
C45 C46 1.343(6) . ?
C46 C47 1.361(4) . ?
C48 C49 1.364(4) . ?
C48 C53 1.377(5) . ?
C49 C50 1.393(4) . ?
C50 C51 1.330(6) . ?
C51 C52 1.383(7) . ?
C52 C53 1.367(5) . ?
C54 C55 1.379(3) . ?
C54 C59 1.381(3) . ?
C55 C56 1.388(3) . ?
C56 C57 1.356(4) . ?
C57 C58 1.366(4) . ?
C58 C59 1.381(3) . ?
C60 C61 1.401(4) . ?
C60 C65 1.397(3) . ?
C61 H61 0.9400 . ?
C61 C62 1.371(4) . ?
C62 H62 0.9400 . ?
C62 C63 1.370(5) . ?
C63 H63 0.9400 . ?
C63 C64 1.383(5) . ?
C64 H64 0.9400 . ?
C64 C65 1.387(4) . ?
C65 H65 0.9400 . ?
C67 H67 0.9400 . ?
C67 C68 1.367(4) . ?
C67 C72 1.384(3) . ?
C68 H68 0.9400 . ?
C68 C69 1.380(4) . ?
C69 H69 0.9400 . ?
C69 C70 1.360(4) . ?
C70 H70 0.9400 . ?
C70 C71 1.378(4) . ?
C71 H71 0.9400 . ?
C71 C72 1.382(3) . ?
C73 C74 1.394(4) . ?
C73 C78 1.386(4) . ?
C74 H74 0.9400 . ?
C74 C75 1.383(4) . ?
C75 H75 0.9400 . ?
C75 C76 1.361(5) . ?
C76 H76 0.9400 . ?
C76 C77 1.359(5) . ?
C77 H77 0.9400 . ?
C77 C78 1.395(5) . ?
C78 H78 0.9400 . ?

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
P1 Pd1 Cl1 86.61(2) . . ?
N1 Pd1 Cl1 94.56(5) . . ?
N1 Pd1 P1 164.06(5) . . ?
N2 Pd1 Cl1 176.43(5) . . ?
N2 Pd1 P1 96.77(5) . . ?
N2 Pd1 N1 82.51(7) . . ?
C25 S1 C28 92.07(11) . . ?
C24 S2 C21 91.48(11) . . ?
C60 P1 Pd1 115.83(7) . . ?
C72 P1 Pd1 112.86(8) . . ?
C72 P1 C60 104.94(11) . . ?
C72 P1 C73 108.99(11) . . ?
C73 P1 Pd1 112.21(8) . . ?
C73 P1 C60 101.12(11) . . ?
C1 N1 Pd1 128.57(14) . . ?
C4 N1 Pd1 110.44(14) . . ?
C4 N1 C1 106.73(17) . . ?
C6 N2 Pd1 120.87(14) . . ?
C9 N2 Pd1 128.98(14) . . ?
C9 N2 C6 109.18(17) . . ?
C11 N3 H3 121.5(15) . . ?
C14 N3 H3 127.7(15) . . ?
C14 N3 C11 110.71(19) . . ?
C16 N4 C19 104.63(18) . . ?
N1 C1 C2 109.16(19) . . ?
N1 C1 C29 124.35(19) . . ?
C29 C1 C2 125.6(2) . . ?
C1 C2 H2 126.6 . . ?
C3 C2 C1 106.8(2) . . ?
C3 C2 H2 126.6 . . ?
C2 C3 H3A 126.3 . . ?
C2 C3 C4 107.4(2) . . ?
C4 C3 H3A 126.3 . . ?
N1 C4 C3 109.79(19) . . ?
N1 C4 C5 123.58(19) . . ?
C5 C4 C3 126.1(2) . . ?
C4 C5 C36 116.46(19) . . ?
C6 C5 C4 122.86(19) . . ?
C6 C5 C36 120.27(19) . . ?
N2 C6 C5 122.26(19) . . ?
N2 C6 C7 109.87(18) . . ?
C5 C6 C7 127.63(19) . . ?
C6 C7 H7 126.0 . . ?
C8 C7 C6 108.03(19) . . ?
C8 C7 H7 126.0 . . ?
C7 C8 C9 105.35(19) . . ?
C7 C8 C10 126.4(2) . . ?
C10 C8 C9 128.23(19) . . ?
O1 C9 N2 124.64(18) . . ?
O1 C9 C8 127.97(19) . . ?
N2 C9 C8 107.39(17) . . ?
C8 C10 C11 129.5(2) . . ?
C8 C10 C42 115.8(2) . . ?
C11 C10 C42 114.5(2) . . ?
N3 C11 C10 129.3(2) . . ?
N3 C11 C12 106.5(2) . . ?
C10 C11 C12 123.9(2) . . ?
C11 C12 H12 125.9 . . ?
C13 C12 C11 108.2(2) . . ?
C13 C12 H12 125.9 . . ?
C12 C13 H13 125.6 . . ?
C12 C13 C14 108.7(2) . . ?
C14 C13 H13 125.6 . . ?
N3 C14 C13 105.8(2) . . ?
N3 C14 C15 129.6(2) . . ?
C15 C14 C13 124.7(2) . . ?
C14 C15 C16 131.5(2) . . ?
C14 C15 C48 113.0(2) . . ?
C16 C15 C48 115.5(2) . . ?
N4 C16 C15 127.4(2) . . ?
N4 C16 C17 110.7(2) . . ?
C15 C16 C17 121.5(2) . . ?
C16 C17 H17 126.6 . . ?
C18 C17 C16 106.8(2) . . ?
C18 C17 H17 126.6 . . ?
C17 C18 H18 126.5 . . ?
C17 C18 C19 107.0(2) . . ?
C19 C18 H18 126.5 . . ?
N4 C19 C18 110.8(2) . . ?
N4 C19 C20 126.4(2) . . ?
C20 C19 C18 122.6(2) . . ?
C19 C20 C21 129.8(2) . . ?
C19 C20 C54 116.22(19) . . ?
C21 C20 C54 114.0(2) . . ?
C20 C21 S2 125.15(18) . . ?
C22 C21 S2 110.02(17) . . ?
C22 C21 C20 124.5(2) . . ?
C21 C22 H22 123.0 . . ?
C23 C22 C21 114.0(2) . . ?
C23 C22 H22 123.0 . . ?
C22 C23 H23 123.4 . . ?
C22 C23 C24 113.1(2) . . ?
C24 C23 H23 123.4 . . ?
C23 C24 S2 111.09(17) . . ?
C23 C24 C25 124.0(2) . . ?
C25 C24 S2 124.59(17) . . ?
C24 C25 S1 123.79(17) . . ?
C26 C25 S1 110.54(17) . . ?
C26 C25 C24 125.3(2) . . ?
C25 C26 H26 123.0 . . ?
C27 C26 C25 113.9(2) . . ?
C27 C26 H26 123.0 . . ?
C26 C27 H27 123.0 . . ?
C26 C27 C28 114.0(2) . . ?
C28 C27 H27 123.0 . . ?
C27 C28 S1 109.30(17) . . ?
C29 C28 S1 125.43(18) . . ?
C29 C28 C27 125.3(2) . . ?
C1 C29 C28 126.5(2) . . ?
C1 C29 C30 116.64(19) . . ?
C28 C29 C30 116.8(2) . . ?
C31 C30 C29 122.5(2) . . ?
C31 C30 C35 116.1(2) . . ?
C35 C30 C29 121.4(2) . . ?
F1 C31 C30 119.4(3) . . ?
F1 C31 C32 118.7(3) . . ?
C30 C31 C32 121.9(3) . . ?
F2 C32 C31 119.4(3) . . ?
F2 C32 C33 120.8(3) . . ?
C33 C32 C31 119.7(3) . . ?
F3 C33 C34 119.2(3) . . ?
C32 C33 F3 120.6(3) . . ?
C32 C33 C34 120.2(3) . . ?
F4 C34 C33 119.9(2) . . ?
F4 C34 C35 120.9(3) . . ?
C33 C34 C35 119.1(3) . . ?
F5 C35 C30 119.9(2) . . ?
F5 C35 C34 117.3(2) . . ?
C34 C35 C30 122.9(2) . . ?
C37 C36 C5 120.5(2) . . ?
C41 C36 C5 123.0(2) . . ?
C41 C36 C37 116.4(2) . . ?
F6 C37 C36 119.6(2) . . ?
F6 C37 C38 118.1(2) . . ?
C38 C37 C36 122.3(2) . . ?
F7 C38 C37 120.7(3) . . ?
F7 C38 C39 120.0(2) . . ?
C37 C38 C39 119.3(2) . . ?
F8 C39 C38 119.5(3) . . ?
F8 C39 C40 120.2(3) . . ?
C40 C39 C38 120.2(2) . . ?
F9 C40 C39 120.2(2) . . ?
F9 C40 C41 120.1(3) . . ?
C39 C40 C41 119.7(2) . . ?
F10 C41 C36 119.9(2) . . ?
F10 C41 C40 118.0(2) . . ?
C40 C41 C36 122.1(2) . . ?
C43 C42 C10 121.8(3) . . ?
C43 C42 C47 115.8(3) . . ?
C47 C42 C10 122.4(2) . . ?
F11 C43 C42 119.6(3) . . ?
F11 C43 C44 117.3(3) . . ?
C42 C43 C44 123.0(3) . . ?
F12 C44 C43 121.5(4) . . ?
F12 C44 C45 119.8(4) . . ?
C45 C44 C43 118.7(4) . . ?
F13 C45 C44 118.7(4) . . ?
F13 C45 C46 121.5(4) . . ?
C46 C45 C44 119.8(3) . . ?
F14 C46 C47 120.7(4) . . ?
C45 C46 F14 119.0(3) . . ?
C45 C46 C47 120.4(4) . . ?
F15 C47 C42 118.9(2) . . ?
F15 C47 C46 118.7(3) . . ?
C46 C47 C42 122.3(3) . . ?
C49 C48 C15 122.4(3) . . ?
C49 C48 C53 115.5(3) . . ?
C53 C48 C15 122.0(3) . . ?
F16 C49 C48 119.4(3) . . ?
F16 C49 C50 117.5(3) . . ?
C48 C49 C50 123.0(4) . . ?
F17 C50 C49 120.1(4) . . ?
F17 C50 C51 120.5(4) . . ?
C51 C50 C49 119.5(4) . . ?
F18 C51 C52 120.4(5) . . ?
C50 C51 F18 119.6(5) . . ?
C50 C51 C52 119.8(3) . . ?
F19 C52 C51 120.5(4) . . ?
F19 C52 C53 120.1(5) . . ?
C53 C52 C51 119.4(4) . . ?
F20 C53 C48 119.0(3) . . ?
F20 C53 C52 118.4(4) . . ?
C52 C53 C48 122.6(4) . . ?
C55 C54 C20 121.3(2) . . ?
C55 C54 C59 116.5(2) . . ?
C59 C54 C20 122.2(2) . . ?
F21 C55 C54 119.7(2) . . ?
F21 C55 C56 118.3(2) . . ?
C54 C55 C56 122.0(2) . . ?
F22 C56 C55 120.0(2) . . ?
F22 C56 C57 120.5(2) . . ?
C57 C56 C55 119.5(2) . . ?
F23 C57 C56 120.1(2) . . ?
F23 C57 C58 119.4(3) . . ?
C56 C57 C58 120.5(2) . . ?
F24 C58 C57 120.2(2) . . ?
F24 C58 C59 120.5(2) . . ?
C57 C58 C59 119.3(2) . . ?
F25 C59 C54 119.7(2) . . ?
F25 C59 C58 118.0(2) . . ?
C54 C59 C58 122.2(2) . . ?
C61 C60 P1 117.65(19) . . ?
C65 C60 P1 123.5(2) . . ?
C65 C60 C61 118.8(2) . . ?
C60 C61 H61 119.7 . . ?
C62 C61 C60 120.6(3) . . ?
C62 C61 H61 119.7 . . ?
C61 C62 H62 119.6 . . ?
C63 C62 C61 120.9(3) . . ?
C63 C62 H62 119.6 . . ?
C62 C63 H63 120.4 . . ?
C62 C63 C64 119.2(3) . . ?
C64 C63 H63 120.4 . . ?
C63 C64 H64 119.3 . . ?
C63 C64 C65 121.4(3) . . ?
C65 C64 H64 119.3 . . ?
C60 C65 H65 120.4 . . ?
C64 C65 C60 119.2(3) . . ?
C64 C65 H65 120.4 . . ?
C68 C67 H67 119.8 . . ?
C68 C67 C72 120.4(3) . . ?
C72 C67 H67 119.8 . . ?
C67 C68 H68 119.9 . . ?
C67 C68 C69 120.2(3) . . ?
C69 C68 H68 119.9 . . ?
C68 C69 H69 120.2 . . ?
C70 C69 C68 119.6(3) . . ?
C70 C69 H69 120.2 . . ?
C69 C70 H70 119.6 . . ?
C69 C70 C71 120.9(2) . . ?
C71 C70 H70 119.6 . . ?
C70 C71 H71 120.1 . . ?
C70 C71 C72 119.8(2) . . ?
C72 C71 H71 120.1 . . ?
C67 C72 P1 116.18(18) . . ?
C71 C72 P1 124.70(19) . . ?
C71 C72 C67 119.1(2) . . ?
C74 C73 P1 120.03(19) . . ?
C78 C73 P1 121.1(2) . . ?
C78 C73 C74 118.8(2) . . ?
C73 C74 H74 119.8 . . ?
C75 C74 C73 120.5(3) . . ?
C75 C74 H74 119.8 . . ?
C74 C75 H75 119.9 . . ?
C76 C75 C74 120.1(3) . . ?
C76 C75 H75 119.9 . . ?
C75 C76 H76 119.9 . . ?
C77 C76 C75 120.2(3) . . ?
C77 C76 H76 119.9 . . ?
C76 C77 H77 119.5 . . ?
C76 C77 C78 121.1(3) . . ?
C78 C77 H77 119.5 . . ?
C73 C78 C77 119.2(3) . . ?
C73 C78 H78 120.4 . . ?
C77 C78 H78 120.4 . . ?

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
Pd1 P1 C60 C61 -61.94(19) . . . . ?
Pd1 P1 C60 C65 116.97(19) . . . . ?
Pd1 P1 C72 C67 -52.4(3) . . . . ?
Pd1 P1 C72 C71 128.5(2) . . . . ?
Pd1 P1 C73 C74 171.2(2) . . . . ?
Pd1 P1 C73 C78 -5.1(3) . . . . ?
Pd1 N1 C1 C2 -130.55(17) . . . . ?
Pd1 N1 C1 C29 59.6(3) . . . . ?
Pd1 N1 C4 C3 140.67(15) . . . . ?
Pd1 N1 C4 C5 -47.3(2) . . . . ?
Pd1 N2 C6 C5 20.1(3) . . . . ?
Pd1 N2 C6 C7 -165.19(15) . . . . ?
Pd1 N2 C9 O1 -15.1(3) . . . . ?
Pd1 N2 C9 C8 165.20(14) . . . . ?
S1 C25 C26 C27 2.3(3) . . . . ?
S1 C28 C29 C1 0.6(4) . . . . ?
S1 C28 C29 C30 -175.14(17) . . . . ?
S2 C21 C22 C23 2.4(3) . . . . ?
S2 C24 C25 S1 -2.6(3) . . . . ?
S2 C24 C25 C26 169.6(2) . . . . ?
P1 C60 C61 C62 178.2(2) . . . . ?
P1 C60 C65 C64 -178.0(2) . . . . ?
P1 C73 C74 C75 -178.5(2) . . . . ?
P1 C73 C78 C77 177.9(4) . . . . ?
F1 C31 C32 F2 -1.7(6) . . . . ?
F1 C31 C32 C33 179.7(3) . . . . ?
F2 C32 C33 F3 1.2(5) . . . . ?
F2 C32 C33 C34 179.6(3) . . . . ?
F3 C33 C34 F4 0.8(4) . . . . ?
F3 C33 C34 C35 -179.2(3) . . . . ?
F4 C34 C35 F5 -0.2(4) . . . . ?
F4 C34 C35 C30 178.8(3) . . . . ?
F6 C37 C38 F7 -1.3(4) . . . . ?
F6 C37 C38 C39 179.7(3) . . . . ?
F7 C38 C39 F8 0.9(5) . . . . ?
F7 C38 C39 C40 -179.5(3) . . . . ?
F8 C39 C40 F9 -0.1(5) . . . . ?
F8 C39 C40 C41 -179.9(3) . . . . ?
F9 C40 C41 F10 0.3(4) . . . . ?
F9 C40 C41 C36 179.4(3) . . . . ?
F11 C43 C44 F12 -0.5(9) . . . . ?
F11 C43 C44 C45 -180.0(5) . . . . ?
F12 C44 C45 F13 0.1(9) . . . . ?
F12 C44 C45 C46 179.2(6) . . . . ?
F13 C45 C46 F14 -0.2(8) . . . . ?
F13 C45 C46 C47 179.1(4) . . . . ?
F14 C46 C47 F15 1.9(6) . . . . ?
F14 C46 C47 C42 179.3(3) . . . . ?
F16 C49 C50 F17 1.9(5) . . . . ?
F16 C49 C50 C51 -177.2(3) . . . . ?
F17 C50 C51 F18 1.6(6) . . . . ?
F17 C50 C51 C52 177.4(4) . . . . ?
F18 C51 C52 F19 0.4(7) . . . . ?
F18 C51 C52 C53 -179.8(4) . . . . ?
F19 C52 C53 F20 -1.4(7) . . . . ?
F19 C52 C53 C48 178.2(4) . . . . ?
F21 C55 C56 F22 1.0(4) . . . . ?
F21 C55 C56 C57 179.3(2) . . . . ?
F22 C56 C57 F23 -1.0(4) . . . . ?
F22 C56 C57 C58 177.6(3) . . . . ?
F23 C57 C58 F24 -2.8(4) . . . . ?
F23 C57 C58 C59 179.6(3) . . . . ?
F24 C58 C59 F25 1.5(4) . . . . ?
F24 C58 C59 C54 -178.6(3) . . . . ?
N1 C1 C2 C3 -4.1(3) . . . . ?
N1 C1 C29 C28 5.8(4) . . . . ?
N1 C1 C29 C30 -178.5(2) . . . . ?
N1 C4 C5 C6 0.1(3) . . . . ?
N1 C4 C5 C36 -172.6(2) . . . . ?
N2 C6 C7 C8 -3.7(3) . . . . ?
N3 C11 C12 C13 4.2(3) . . . . ?
N3 C14 C15 C16 -14.5(5) . . . . ?
N3 C14 C15 C48 168.0(3) . . . . ?
N4 C16 C17 C18 -2.0(3) . . . . ?
N4 C19 C20 C21 9.4(4) . . . . ?
N4 C19 C20 C54 -170.3(2) . . . . ?
C1 N1 C4 C3 -3.1(2) . . . . ?
C1 N1 C4 C5 168.9(2) . . . . ?
C1 C2 C3 C4 2.1(3) . . . . ?
C1 C29 C30 C31 93.1(3) . . . . ?
C1 C29 C30 C35 -84.3(3) . . . . ?
C2 C1 C29 C28 -162.4(2) . . . . ?
C2 C1 C29 C30 13.3(3) . . . . ?
C2 C3 C4 N1 0.6(3) . . . . ?
C2 C3 C4 C5 -171.2(2) . . . . ?
C3 C4 C5 C6 170.8(2) . . . . ?
C3 C4 C5 C36 -1.9(3) . . . . ?
C4 N1 C1 C2 4.4(2) . . . . ?
C4 N1 C1 C29 -165.5(2) . . . . ?
C4 C5 C6 N2 18.0(3) . . . . ?
C4 C5 C6 C7 -155.8(2) . . . . ?
C4 C5 C36 C37 -74.4(3) . . . . ?
C4 C5 C36 C41 101.5(3) . . . . ?
C5 C6 C7 C8 170.6(2) . . . . ?
C5 C36 C37 F6 -3.8(4) . . . . ?
C5 C36 C37 C38 175.1(2) . . . . ?
C5 C36 C41 F10 4.1(4) . . . . ?
C5 C36 C41 C40 -175.0(2) . . . . ?
C6 N2 C9 O1 176.3(2) . . . . ?
C6 N2 C9 C8 -3.4(2) . . . . ?
C6 C5 C36 C37 112.8(3) . . . . ?
C6 C5 C36 C41 -71.4(3) . . . . ?
C6 C7 C8 C9 1.5(2) . . . . ?
C6 C7 C8 C10 -179.4(2) . . . . ?
C7 C8 C9 O1 -178.6(2) . . . . ?
C7 C8 C9 N2 1.1(2) . . . . ?
C7 C8 C10 C11 -171.6(2) . . . . ?
C7 C8 C10 C42 3.2(4) . . . . ?
C8 C10 C11 N3 -5.5(4) . . . . ?
C8 C10 C11 C12 167.5(3) . . . . ?
C8 C10 C42 C43 85.1(4) . . . . ?
C8 C10 C42 C47 -94.0(3) . . . . ?
C9 N2 C6 C5 -170.2(2) . . . . ?
C9 N2 C6 C7 4.5(2) . . . . ?
C9 C8 C10 C11 7.3(4) . . . . ?
C9 C8 C10 C42 -177.9(2) . . . . ?
C10 C8 C9 O1 2.3(4) . . . . ?
C10 C8 C9 N2 -178.0(2) . . . . ?
C10 C11 C12 C13 -170.2(3) . . . . ?
C10 C42 C43 F11 1.0(6) . . . . ?
C10 C42 C43 C44 178.2(4) . . . . ?
C10 C42 C47 F15 -2.2(4) . . . . ?
C10 C42 C47 C46 -179.6(3) . . . . ?
C11 N3 C14 C13 1.6(3) . . . . ?
C11 N3 C14 C15 -177.3(3) . . . . ?
C11 C10 C42 C43 -99.2(3) . . . . ?
C11 C10 C42 C47 81.6(3) . . . . ?
C11 C12 C13 C14 -3.2(3) . . . . ?
C12 C13 C14 N3 1.1(3) . . . . ?
C12 C13 C14 C15 -179.9(3) . . . . ?
C13 C14 C15 C16 166.7(3) . . . . ?
C13 C14 C15 C48 -10.8(4) . . . . ?
C14 N3 C11 C10 170.4(2) . . . . ?
C14 N3 C11 C12 -3.6(3) . . . . ?
C14 C15 C16 N4 -11.7(5) . . . . ?
C14 C15 C16 C17 175.9(3) . . . . ?
C14 C15 C48 C49 83.8(3) . . . . ?
C14 C15 C48 C53 -98.2(4) . . . . ?
C15 C16 C17 C18 171.6(2) . . . . ?
C15 C48 C49 F16 -2.1(4) . . . . ?
C15 C48 C49 C50 -178.8(3) . . . . ?
C15 C48 C53 F20 -0.5(5) . . . . ?
C15 C48 C53 C52 179.9(4) . . . . ?
C16 N4 C19 C18 -2.4(3) . . . . ?
C16 N4 C19 C20 172.6(2) . . . . ?
C16 C15 C48 C49 -94.1(3) . . . . ?
C16 C15 C48 C53 83.9(4) . . . . ?
C16 C17 C18 C19 0.4(3) . . . . ?
C17 C18 C19 N4 1.2(3) . . . . ?
C17 C18 C19 C20 -174.0(2) . . . . ?
C18 C19 C20 C21 -176.1(2) . . . . ?
C18 C19 C20 C54 4.1(3) . . . . ?
C19 N4 C16 C15 -170.5(2) . . . . ?
C19 N4 C16 C17 2.6(3) . . . . ?
C19 C20 C21 S2 13.9(3) . . . . ?
C19 C20 C21 C22 -173.7(2) . . . . ?
C19 C20 C54 C55 78.0(3) . . . . ?
C19 C20 C54 C59 -102.1(3) . . . . ?
C20 C21 C22 C23 -171.0(2) . . . . ?
C20 C54 C55 F21 0.6(4) . . . . ?
C20 C54 C55 C56 179.5(2) . . . . ?
C20 C54 C59 F25 0.7(4) . . . . ?
C20 C54 C59 C58 -179.2(3) . . . . ?
C21 S2 C24 C23 5.04(18) . . . . ?
C21 S2 C24 C25 -168.4(2) . . . . ?
C21 C20 C54 C55 -101.7(3) . . . . ?
C21 C20 C54 C59 78.1(3) . . . . ?
C21 C22 C23 C24 1.4(3) . . . . ?
C22 C23 C24 S2 -4.6(3) . . . . ?
C22 C23 C24 C25 168.9(2) . . . . ?
C23 C24 C25 S1 -175.24(19) . . . . ?
C23 C24 C25 C26 -3.0(4) . . . . ?
C24 S2 C21 C20 169.2(2) . . . . ?
C24 S2 C21 C22 -4.22(18) . . . . ?
C24 C25 C26 C27 -170.8(2) . . . . ?
C25 S1 C28 C27 2.83(18) . . . . ?
C25 S1 C28 C29 -178.4(2) . . . . ?
C25 C26 C27 C28 -0.1(3) . . . . ?
C26 C27 C28 S1 -2.1(3) . . . . ?
C26 C27 C28 C29 179.1(2) . . . . ?
C27 C28 C29 C1 179.2(2) . . . . ?
C27 C28 C29 C30 3.5(3) . . . . ?
C28 S1 C25 C24 170.3(2) . . . . ?
C28 S1 C25 C26 -2.94(19) . . . . ?
C28 C29 C30 C31 -90.7(3) . . . . ?
C28 C29 C30 C35 91.8(3) . . . . ?
C29 C1 C2 C3 165.6(2) . . . . ?
C29 C30 C31 F1 3.9(5) . . . . ?
C29 C30 C31 C32 -176.4(3) . . . . ?
C29 C30 C35 F5 -4.0(4) . . . . ?
C29 C30 C35 C34 177.0(2) . . . . ?
C30 C31 C32 F2 178.6(3) . . . . ?
C30 C31 C32 C33 0.0(6) . . . . ?
C31 C30 C35 F5 178.4(3) . . . . ?
C31 C30 C35 C34 -0.6(4) . . . . ?
C31 C32 C33 F3 179.8(3) . . . . ?
C31 C32 C33 C34 -1.8(5) . . . . ?
C32 C33 C34 F4 -177.6(3) . . . . ?
C32 C33 C34 C35 2.4(5) . . . . ?
C33 C34 C35 F5 179.9(3) . . . . ?
C33 C34 C35 C30 -1.1(4) . . . . ?
C35 C30 C31 F1 -178.5(3) . . . . ?
C35 C30 C31 C32 1.1(5) . . . . ?
C36 C5 C6 N2 -169.6(2) . . . . ?
C36 C5 C6 C7 16.6(3) . . . . ?
C36 C37 C38 F7 179.7(3) . . . . ?
C36 C37 C38 C39 0.7(4) . . . . ?
C37 C36 C41 F10 -179.9(2) . . . . ?
C37 C36 C41 C40 1.0(4) . . . . ?
C37 C38 C39 F8 179.9(3) . . . . ?
C37 C38 C39 C40 -0.4(5) . . . . ?
C38 C39 C40 F9 -179.7(3) . . . . ?
C38 C39 C40 C41 0.5(5) . . . . ?
C39 C40 C41 F10 -179.9(3) . . . . ?
C39 C40 C41 C36 -0.8(4) . . . . ?
C41 C36 C37 F6 -179.9(2) . . . . ?
C41 C36 C37 C38 -1.0(4) . . . . ?
C42 C10 C11 N3 179.6(2) . . . . ?
C42 C10 C11 C12 -7.4(4) . . . . ?
C42 C43 C44 F12 -177.8(5) . . . . ?
C42 C43 C44 C45 2.7(8) . . . . ?
C43 C42 C47 F15 178.6(3) . . . . ?
C43 C42 C47 C46 1.2(5) . . . . ?
C43 C44 C45 F13 179.5(5) . . . . ?
C43 C44 C45 C46 -1.3(9) . . . . ?
C44 C45 C46 F14 -179.2(5) . . . . ?
C44 C45 C46 C47 0.0(8) . . . . ?
C45 C46 C47 F15 -177.4(4) . . . . ?
C45 C46 C47 C42 0.0(6) . . . . ?
C47 C42 C43 F11 -179.8(4) . . . . ?
C47 C42 C43 C44 -2.6(6) . . . . ?
C48 C15 C16 N4 165.7(2) . . . . ?
C48 C15 C16 C17 -6.7(4) . . . . ?
C48 C49 C50 F17 178.7(3) . . . . ?
C48 C49 C50 C51 -0.5(6) . . . . ?
C49 C48 C53 F20 177.6(3) . . . . ?
C49 C48 C53 C52 -2.0(6) . . . . ?
C49 C50 C51 F18 -179.2(3) . . . . ?
C49 C50 C51 C52 -3.4(6) . . . . ?
C50 C51 C52 F19 -175.4(4) . . . . ?
C50 C51 C52 C53 4.5(7) . . . . ?
C51 C52 C53 F20 178.7(4) . . . . ?
C51 C52 C53 C48 -1.7(7) . . . . ?
C53 C48 C49 F16 179.8(3) . . . . ?
C53 C48 C49 C50 3.1(5) . . . . ?
C54 C20 C21 S2 -166.41(16) . . . . ?
C54 C20 C21 C22 6.0(3) . . . . ?
C54 C55 C56 F22 -177.9(2) . . . . ?
C54 C55 C56 C57 0.4(4) . . . . ?
C55 C54 C59 F25 -179.4(2) . . . . ?
C55 C54 C59 C58 0.7(4) . . . . ?
C55 C56 C57 F23 -179.3(2) . . . . ?
C55 C56 C57 C58 -0.7(4) . . . . ?
C56 C57 C58 F24 178.6(3) . . . . ?
C56 C57 C58 C59 1.1(5) . . . . ?
C57 C58 C59 F25 179.0(3) . . . . ?
C57 C58 C59 C54 -1.1(5) . . . . ?
C59 C54 C55 F21 -179.3(2) . . . . ?
C59 C54 C55 C56 -0.3(4) . . . . ?
C60 P1 C72 C67 74.6(3) . . . . ?
C60 P1 C72 C71 -104.5(2) . . . . ?
C60 P1 C73 C74 47.2(2) . . . . ?
C60 P1 C73 C78 -129.1(3) . . . . ?
C60 C61 C62 C63 0.6(4) . . . . ?
C61 C60 C65 C64 0.9(4) . . . . ?
C61 C62 C63 C64 -0.6(5) . . . . ?
C62 C63 C64 C65 0.7(5) . . . . ?
C63 C64 C65 C60 -0.9(4) . . . . ?
C65 C60 C61 C62 -0.8(4) . . . . ?
C67 C68 C69 C70 1.5(6) . . . . ?
C68 C67 C72 P1 -178.0(3) . . . . ?
C68 C67 C72 C71 1.1(5) . . . . ?
C68 C69 C70 C71 -0.9(6) . . . . ?
C69 C70 C71 C72 0.5(5) . . . . ?
C70 C71 C72 P1 178.5(2) . . . . ?
C70 C71 C72 C67 -0.6(4) . . . . ?
C72 P1 C60 C61 172.90(18) . . . . ?
C72 P1 C60 C65 -8.2(2) . . . . ?
C72 P1 C73 C74 -63.0(3) . . . . ?
C72 P1 C73 C78 120.7(3) . . . . ?
C72 C67 C68 C69 -1.6(6) . . . . ?
C73 P1 C60 C61 59.6(2) . . . . ?
C73 P1 C60 C65 -121.5(2) . . . . ?
C73 P1 C72 C67 -177.8(2) . . . . ?
C73 P1 C72 C71 3.1(3) . . . . ?
C73 C74 C75 C76 2.1(5) . . . . ?
C74 C73 C78 C77 1.5(6) . . . . ?
C74 C75 C76 C77 -1.4(7) . . . . ?
C75 C76 C77 C78 0.8(8) . . . . ?
C76 C77 C78 C73 -0.9(8) . . . . ?
C78 C73 C74 C75 -2.2(5) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.577 -0.361 0.000 1473.0 283.0 ?
2 0.000 0.500 0.500 272.5 114.1 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_ddz21054_0m
_database_code_depnum_ccdc_archive 'CCDC 2277040'
loop_
_audit_author_name
_audit_author_address
'meng sun'
;ECUST
China
;
_audit_update_record             
;
2023-06-27 deposited with the CCDC.	2024-01-02 downloaded from the CCDC.
;
_audit_creation_date             2022-04-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C59 H11 F25 N4 O Pd S2'
_chemical_formula_sum            'C59 H11 F25 N4 O Pd S2'
_chemical_formula_weight         1437.24
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.633(2)
_cell_length_b                   16.870(3)
_cell_length_c                   18.510(3)
_cell_angle_alpha                113.418(4)
_cell_angle_beta                 96.893(4)
_cell_angle_gamma                108.505(4)
_cell_volume                     3292.4(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9908
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      53.448
_cell_measurement_theta_min      4.532
_shelx_estimated_absorpt_T_max   0.973
_shelx_estimated_absorpt_T_min   0.947
_exptl_absorpt_coefficient_mu    0.456
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5690
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0825
_diffrn_reflns_av_unetI/netI     0.0837
_diffrn_reflns_Laue_measured_fraction_full 0.917
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            41905
_diffrn_reflns_point_group_measured_fraction_full 0.917
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.857
_diffrn_ambient_temperature      213(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.917
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6826
_reflns_number_total             10934
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_refine_diff_density_max         1.016
_refine_diff_density_min         -1.173
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     829
_refine_ls_number_reflns         10934
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1102
_refine_ls_R_factor_gt           0.0708
_refine_ls_restrained_S_all      0.977
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1245P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1827
_refine_ls_wR_factor_ref         0.2058
_refine_special_details          
;
 ? 
;
_olex2_refinement_description    
;
1.a Aromatic/amide H refined with riding coordinates:
 N3(H3), C2(H2), C3(H3A), C6(H6), C11(H11), C12(H12), C16(H16), C17(H17),
 C22(H22), C26(H26), C27(H27)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.81442(4) 0.64410(3) 0.53885(3) 0.04530(18) Uani 1 1 d . . . . .
S1 S 0.87611(15) 0.40812(11) 0.57573(11) 0.0565(4) Uani 1 1 d . . . . .
S2 S 0.75760(17) 0.30066(12) 0.31690(11) 0.0618(5) Uani 1 1 d . . . . .
F1 F 0.8707(3) 0.1639(2) 0.0509(2) 0.0647(10) Uani 1 1 d . . . . .
F2 F 0.9107(4) 0.0143(3) -0.0394(3) 0.0739(11) Uani 1 1 d . . . . .
F3 F 0.8243(4) -0.1472(3) -0.0261(3) 0.0789(12) Uani 1 1 d . . . . .
F4 F 0.6922(4) -0.1577(2) 0.0786(3) 0.0808(13) Uani 1 1 d . . . . .
F5 F 0.6460(4) -0.0096(3) 0.1661(3) 0.0758(12) Uani 1 1 d . . . . .
F6 F 0.6926(4) 0.5029(3) 0.7487(3) 0.0898(14) Uani 1 1 d . . . . .
F7 F 0.7145(6) 0.4446(4) 0.8610(4) 0.137(2) Uani 1 1 d . . . . .
F8 F 0.9244(8) 0.4441(5) 0.9206(4) 0.189(4) Uani 1 1 d . . . . .
F9 F 1.1109(7) 0.5129(7) 0.8676(6) 0.208(4) Uani 1 1 d . . . . .
F10 F 1.0849(4) 0.5732(4) 0.7563(4) 0.1165(19) Uani 1 1 d . . . . .
F11 F 1.0533(4) 1.0010(3) 0.7640(3) 0.0912(14) Uani 1 1 d . . . . .
F12 F 1.0887(6) 1.1751(3) 0.8728(4) 0.139(2) Uani 1 1 d . . . . .
F13 F 0.9072(6) 1.2152(3) 0.9143(3) 0.136(2) Uani 1 1 d . . . . .
F14 F 0.6906(7) 1.0758(4) 0.8480(4) 0.154(3) Uani 1 1 d . . . . .
F15 F 0.6526(5) 0.9017(4) 0.7368(4) 0.124(2) Uani 1 1 d . . . . .
F16 F 0.4309(4) 0.6811(3) 0.4055(3) 0.0828(12) Uani 1 1 d . . . . .
F17 F 0.2916(5) 0.7330(4) 0.3278(4) 0.121(2) Uani 1 1 d . . . . .
F18 F 0.3565(6) 0.7940(4) 0.2206(4) 0.136(2) Uani 1 1 d . . . . .
F19 F 0.5642(6) 0.8031(4) 0.1890(3) 0.119(2) Uani 1 1 d . . . . .
F20 F 0.7033(4) 0.7525(3) 0.2659(3) 0.0799(12) Uani 1 1 d . . . . .
F21 F 0.3381(3) 0.3424(3) 0.1432(3) 0.0743(11) Uani 1 1 d . . . . .
F22 F 0.1789(4) 0.3400(3) 0.0329(3) 0.0991(16) Uani 1 1 d . . . . .
F23 F 0.2356(5) 0.3696(3) -0.0938(3) 0.118(2) Uani 1 1 d . . . . .
F24 F 0.4577(5) 0.4013(3) -0.1076(3) 0.1022(17) Uani 1 1 d . . . . .
F25 F 0.6193(4) 0.4094(3) 0.0066(3) 0.0767(12) Uani 1 1 d . . . . .
O1 O 0.8028(4) 0.5853(3) 0.4151(3) 0.0494(10) Uani 1 1 d . . . . .
N1 N 0.8456(4) 0.6998(3) 0.6599(3) 0.0481(12) Uani 1 1 d . . . . .
N2 N 0.7624(4) 0.7462(3) 0.5297(3) 0.0454(12) Uani 1 1 d . . . . .
N3 N 0.7021(4) 0.4744(3) 0.2839(3) 0.0488(12) Uani 1 1 d . . . . .
H3 H 0.7369 0.4365 0.2803 0.059 Uiso 1 1 calc R U . . .
N4 N 0.6702(5) 0.2894(3) 0.1719(3) 0.0530(13) Uani 1 1 d . . . . .
C1 C 0.7834(5) 0.2066(4) 0.2510(4) 0.0496(15) Uani 1 1 d . . . . .
C2 C 0.8497(5) 0.1812(4) 0.2963(4) 0.0540(16) Uani 1 1 d . . . . .
H2 H 0.8713 0.1303 0.2721 0.065 Uiso 1 1 calc R U . . .
C3 C 0.8816(6) 0.2382(4) 0.3812(4) 0.0559(16) Uani 1 1 d . . . . .
H3A H 0.9254 0.2289 0.4196 0.067 Uiso 1 1 calc R U . . .
C4 C 0.8421(6) 0.3095(4) 0.4028(4) 0.0524(15) Uani 1 1 d . . . . .
C5 C 0.8584(5) 0.3910(4) 0.4757(4) 0.0517(15) Uani 1 1 d . . . . .
C6 C 0.8500(5) 0.4682(4) 0.4699(4) 0.0538(16) Uani 1 1 d . . . . .
H6 H 0.8430 0.4716 0.4202 0.065 Uiso 1 1 calc R U . . .
C7 C 0.8524(5) 0.5397(4) 0.5410(4) 0.0460(14) Uani 1 1 d . . . . .
C8 C 0.8674(5) 0.5176(4) 0.6056(4) 0.0467(14) Uani 1 1 d . . . . .
C9 C 0.8747(5) 0.5750(4) 0.6866(4) 0.0479(14) Uani 1 1 d . . . . .
C10 C 0.8672(5) 0.6630(4) 0.7113(4) 0.0474(14) Uani 1 1 d . . . . .
C11 C 0.8904(6) 0.7309(4) 0.7945(4) 0.0560(16) Uani 1 1 d . . . . .
H11 H 0.9078 0.7235 0.8416 0.067 Uiso 1 1 calc R U . . .
C12 C 0.8824(6) 0.8082(4) 0.7922(4) 0.0594(17) Uani 1 1 d . . . . .
H12 H 0.8932 0.8645 0.8376 0.071 Uiso 1 1 calc R U . . .
C13 C 0.8545(5) 0.7886(4) 0.7079(4) 0.0473(14) Uani 1 1 d . . . . .
C14 C 0.8321(5) 0.8493(4) 0.6793(4) 0.0510(15) Uani 1 1 d . . . . .
C15 C 0.7882(5) 0.8296(4) 0.6001(4) 0.0500(15) Uani 1 1 d . . . . .
C16 C 0.7558(6) 0.8931(4) 0.5764(4) 0.0561(16) Uani 1 1 d . . . . .
H16 H 0.7686 0.9556 0.6114 0.067 Uiso 1 1 calc R U . . .
C17 C 0.7054(6) 0.8466(4) 0.4966(4) 0.0558(16) Uani 1 1 d . . . . .
H17 H 0.6744 0.8704 0.4651 0.067 Uiso 1 1 calc R U . . .
C18 C 0.7053(5) 0.7528(4) 0.4652(4) 0.0485(15) Uani 1 1 d . . . . .
C19 C 0.6480(5) 0.6860(4) 0.3815(4) 0.0439(14) Uani 1 1 d . . . . .
C20 C 0.6482(5) 0.5968(4) 0.3316(4) 0.0418(13) Uani 1 1 d . . . . .
C21 C 0.7258(5) 0.5556(4) 0.3522(4) 0.0401(13) Uani 1 1 d . . . . .
C22 C 0.5840(5) 0.5362(4) 0.2505(4) 0.0429(13) Uani 1 1 d . . . . .
H22 H 0.5281 0.5457 0.2203 0.051 Uiso 1 1 calc R U . . .
C23 C 0.6144(5) 0.4592(4) 0.2201(4) 0.0430(13) Uani 1 1 d . . . . .
C24 C 0.5725(5) 0.3810(4) 0.1430(4) 0.0504(15) Uani 1 1 d . . . . .
C25 C 0.6048(5) 0.3025(4) 0.1185(4) 0.0486(15) Uani 1 1 d . . . . .
C26 C 0.5723(6) 0.2249(4) 0.0360(4) 0.0572(16) Uani 1 1 d . . . . .
H26 H 0.5248 0.2161 -0.0121 0.069 Uiso 1 1 calc R U . . .
C27 C 0.6239(6) 0.1683(4) 0.0424(4) 0.0590(17) Uani 1 1 d . . . . .
H27 H 0.6222 0.1140 -0.0010 0.071 Uiso 1 1 calc R U . . .
C28 C 0.6824(6) 0.2066(4) 0.1283(4) 0.0529(16) Uani 1 1 d . . . . .
C29 C 0.7380(6) 0.1679(4) 0.1652(4) 0.0532(16) Uani 1 1 d . . . . .
C30 C 0.7571(6) 0.0836(4) 0.1130(4) 0.0527(16) Uani 1 1 d . . . . .
C31 C 0.8255(6) 0.0862(4) 0.0596(4) 0.0537(16) Uani 1 1 d . . . . .
C32 C 0.8448(6) 0.0089(4) 0.0119(4) 0.0556(16) Uani 1 1 d . . . . .
C33 C 0.8030(6) -0.0722(4) 0.0201(4) 0.0618(18) Uani 1 1 d . . . . .
C34 C 0.7369(6) -0.0780(4) 0.0710(5) 0.0599(18) Uani 1 1 d . . . . .
C35 C 0.7132(6) -0.0012(4) 0.1180(4) 0.0535(16) Uani 1 1 d . . . . .
C36 C 0.8893(6) 0.5427(4) 0.7504(4) 0.0544(16) Uani 1 1 d . . . . .
C37 C 0.9906(8) 0.5417(6) 0.7810(5) 0.083(2) Uani 1 1 d . . . . .
C38 C 1.0075(11) 0.5107(8) 0.8412(7) 0.120(4) Uani 1 1 d . . . . .
C39 C 0.9149(15) 0.4779(7) 0.8653(7) 0.126(5) Uani 1 1 d . . . . .
C40 C 0.8092(11) 0.4759(6) 0.8351(6) 0.093(3) Uani 1 1 d . . . . .
C41 C 0.7956(8) 0.5084(5) 0.7774(5) 0.067(2) Uani 1 1 d . . . . .
C42 C 0.8506(6) 0.9460(5) 0.7455(4) 0.0574(17) Uani 1 1 d . . . . .
C43 C 0.9631(7) 1.0182(4) 0.7809(4) 0.069(2) Uani 1 1 d . . . . .
C44 C 0.9800(9) 1.1092(5) 0.8394(5) 0.087(3) Uani 1 1 d . . . . .
C45 C 0.8870(11) 1.1283(6) 0.8591(5) 0.090(3) Uani 1 1 d . . . . .
C46 C 0.7806(10) 1.0573(7) 0.8263(6) 0.095(3) Uani 1 1 d . . . . .
C47 C 0.7630(7) 0.9678(5) 0.7692(5) 0.076(2) Uani 1 1 d . . . . .
C48 C 0.5738(6) 0.7148(4) 0.3371(4) 0.0563(17) Uani 1 1 d . . . . .
C49 C 0.4635(6) 0.7099(5) 0.3516(5) 0.0602(18) Uani 1 1 d . . . . .
C50 C 0.3924(7) 0.7368(5) 0.3135(5) 0.074(2) Uani 1 1 d . . . . .
C51 C 0.4252(9) 0.7676(6) 0.2593(6) 0.092(3) Uani 1 1 d . . . . .
C52 C 0.5288(10) 0.7742(5) 0.2426(5) 0.083(3) Uani 1 1 d . . . . .
C53 C 0.6036(7) 0.7466(4) 0.2825(4) 0.0626(18) Uani 1 1 d . . . . .
C54 C 0.4831(6) 0.3769(4) 0.0790(4) 0.0482(15) Uani 1 1 d . . . . .
C55 C 0.3717(7) 0.3599(4) 0.0830(4) 0.0608(18) Uani 1 1 d . . . . .
C56 C 0.2860(7) 0.3568(5) 0.0250(5) 0.072(2) Uani 1 1 d . . . . .
C57 C 0.3165(9) 0.3716(5) -0.0388(5) 0.083(3) Uani 1 1 d . . . . .
C58 C 0.4286(8) 0.3877(4) -0.0449(4) 0.070(2) Uani 1 1 d . . . . .
C59 C 0.5104(7) 0.3905(4) 0.0132(4) 0.0589(18) 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 O1 2.068(4) . ?
Pd1 N1 1.984(5) . ?
Pd1 N2 2.086(5) . ?
Pd1 C7 1.980(6) . ?
S1 C5 1.730(7) . ?
S1 C8 1.750(6) . ?
S2 C1 1.731(6) . ?
S2 C4 1.730(7) . ?
F1 C31 1.335(7) . ?
F2 C32 1.347(7) . ?
F3 C33 1.348(7) . ?
F4 C34 1.355(7) . ?
F5 C35 1.318(7) . ?
F6 C41 1.305(9) . ?
F7 C40 1.371(11) . ?
F8 C39 1.365(11) . ?
F9 C38 1.323(12) . ?
F10 C37 1.353(9) . ?
F11 C43 1.305(8) . ?
F12 C44 1.335(10) . ?
F13 C45 1.330(8) . ?
F14 C46 1.337(10) . ?
F15 C47 1.351(9) . ?
F16 C49 1.325(8) . ?
F17 C50 1.319(9) . ?
F18 C51 1.348(9) . ?
F19 C52 1.332(9) . ?
F20 C53 1.314(8) . ?
F21 C55 1.342(8) . ?
F22 C56 1.330(9) . ?
F23 C57 1.336(8) . ?
F24 C58 1.338(9) . ?
F25 C59 1.343(8) . ?
O1 C21 1.227(7) . ?
N1 C10 1.372(7) . ?
N1 C13 1.362(7) . ?
N2 C15 1.391(7) . ?
N2 C18 1.381(7) . ?
N3 H3 0.8700 . ?
N3 C21 1.355(7) . ?
N3 C23 1.398(7) . ?
N4 C25 1.341(8) . ?
N4 C28 1.379(7) . ?
C1 C2 1.391(8) . ?
C1 C29 1.413(9) . ?
C2 H2 0.9400 . ?
C2 C3 1.400(9) . ?
C3 H3A 0.9400 . ?
C3 C4 1.379(8) . ?
C4 C5 1.425(9) . ?
C5 C6 1.385(8) . ?
C6 H6 0.9400 . ?
C6 C7 1.375(8) . ?
C7 C8 1.398(8) . ?
C8 C9 1.397(9) . ?
C9 C10 1.408(8) . ?
C9 C36 1.498(9) . ?
C10 C11 1.430(8) . ?
C11 H11 0.9400 . ?
C11 C12 1.356(9) . ?
C12 H12 0.9400 . ?
C12 C13 1.431(9) . ?
C13 C14 1.411(8) . ?
C14 C15 1.367(9) . ?
C14 C42 1.523(8) . ?
C15 C16 1.454(8) . ?
C16 H16 0.9400 . ?
C16 C17 1.318(9) . ?
C17 H17 0.9400 . ?
C17 C18 1.453(8) . ?
C18 C19 1.422(8) . ?
C19 C20 1.419(7) . ?
C19 C48 1.487(8) . ?
C20 C21 1.465(8) . ?
C20 C22 1.385(8) . ?
C22 H22 0.9400 . ?
C22 C23 1.393(7) . ?
C23 C24 1.391(8) . ?
C24 C25 1.427(8) . ?
C24 C54 1.499(9) . ?
C25 C26 1.461(9) . ?
C26 H26 0.9400 . ?
C26 C27 1.347(8) . ?
C27 H27 0.9400 . ?
C27 C28 1.447(9) . ?
C28 C29 1.384(8) . ?
C29 C30 1.482(8) . ?
C30 C31 1.392(9) . ?
C30 C35 1.406(8) . ?
C31 C32 1.371(8) . ?
C32 C33 1.379(9) . ?
C33 C34 1.343(9) . ?
C34 C35 1.392(9) . ?
C36 C37 1.343(10) . ?
C36 C41 1.387(9) . ?
C37 C38 1.428(12) . ?
C38 C39 1.336(16) . ?
C39 C40 1.369(15) . ?
C40 C41 1.397(12) . ?
C42 C43 1.406(10) . ?
C42 C47 1.340(10) . ?
C43 C44 1.410(10) . ?
C44 C45 1.367(12) . ?
C45 C46 1.347(13) . ?
C46 C47 1.382(11) . ?
C48 C49 1.433(9) . ?
C48 C53 1.359(9) . ?
C49 C50 1.368(10) . ?
C50 C51 1.350(12) . ?
C51 C52 1.361(12) . ?
C52 C53 1.428(11) . ?
C54 C55 1.362(9) . ?
C54 C59 1.388(9) . ?
C55 C56 1.402(10) . ?
C56 C57 1.373(12) . ?
C57 C58 1.383(12) . ?
C58 C59 1.375(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Pd1 N2 90.45(17) . . ?
N1 Pd1 O1 172.57(17) . . ?
N1 Pd1 N2 94.50(19) . . ?
C7 Pd1 O1 87.2(2) . . ?
C7 Pd1 N1 88.2(2) . . ?
C7 Pd1 N2 175.6(2) . . ?
C5 S1 C8 90.0(3) . . ?
C1 S2 C4 92.7(3) . . ?
C21 O1 Pd1 134.3(4) . . ?
C10 N1 Pd1 129.5(4) . . ?
C13 N1 Pd1 123.3(4) . . ?
C13 N1 C10 107.1(5) . . ?
C15 N2 Pd1 119.3(4) . . ?
C18 N2 Pd1 134.0(4) . . ?
C18 N2 C15 106.7(5) . . ?
C21 N3 H3 124.4 . . ?
C21 N3 C23 111.3(5) . . ?
C23 N3 H3 124.4 . . ?
C25 N4 C28 107.5(5) . . ?
C2 C1 S2 109.5(5) . . ?
C2 C1 C29 130.3(6) . . ?
C29 C1 S2 120.1(5) . . ?
C1 C2 H2 123.0 . . ?
C1 C2 C3 114.0(5) . . ?
C3 C2 H2 123.0 . . ?
C2 C3 H3A 123.5 . . ?
C4 C3 C2 112.9(6) . . ?
C4 C3 H3A 123.5 . . ?
C3 C4 S2 110.7(5) . . ?
C3 C4 C5 136.9(6) . . ?
C5 C4 S2 112.3(4) . . ?
C4 C5 S1 129.8(5) . . ?
C6 C5 S1 110.7(5) . . ?
C6 C5 C4 119.3(6) . . ?
C5 C6 H6 121.9 . . ?
C7 C6 C5 116.3(6) . . ?
C7 C6 H6 121.9 . . ?
C6 C7 Pd1 120.9(5) . . ?
C6 C7 C8 109.7(5) . . ?
C8 C7 Pd1 128.7(4) . . ?
C7 C8 S1 113.2(4) . . ?
C9 C8 S1 121.8(5) . . ?
C9 C8 C7 125.0(5) . . ?
C8 C9 C10 122.3(6) . . ?
C8 C9 C36 119.9(5) . . ?
C10 C9 C36 117.8(5) . . ?
N1 C10 C9 125.2(6) . . ?
N1 C10 C11 109.5(5) . . ?
C9 C10 C11 125.2(6) . . ?
C10 C11 H11 126.6 . . ?
C12 C11 C10 106.7(6) . . ?
C12 C11 H11 126.6 . . ?
C11 C12 H12 126.2 . . ?
C11 C12 C13 107.6(5) . . ?
C13 C12 H12 126.2 . . ?
N1 C13 C12 109.2(5) . . ?
N1 C13 C14 125.6(6) . . ?
C14 C13 C12 125.1(6) . . ?
C13 C14 C42 115.6(6) . . ?
C15 C14 C13 127.9(6) . . ?
C15 C14 C42 116.3(5) . . ?
N2 C15 C16 108.6(5) . . ?
C14 C15 N2 126.8(5) . . ?
C14 C15 C16 124.5(6) . . ?
C15 C16 H16 126.3 . . ?
C17 C16 C15 107.3(5) . . ?
C17 C16 H16 126.3 . . ?
C16 C17 H17 125.5 . . ?
C16 C17 C18 109.0(6) . . ?
C18 C17 H17 125.5 . . ?
N2 C18 C17 108.0(5) . . ?
N2 C18 C19 131.8(5) . . ?
C19 C18 C17 120.1(5) . . ?
C18 C19 C48 114.2(5) . . ?
C20 C19 C18 132.4(5) . . ?
C20 C19 C48 113.5(5) . . ?
C19 C20 C21 126.9(5) . . ?
C22 C20 C19 126.6(5) . . ?
C22 C20 C21 106.1(5) . . ?
O1 C21 N3 122.9(5) . . ?
O1 C21 C20 130.7(5) . . ?
N3 C21 C20 106.3(5) . . ?
C20 C22 H22 124.9 . . ?
C20 C22 C23 110.1(5) . . ?
C23 C22 H22 124.9 . . ?
N3 C23 C24 123.5(5) . . ?
C22 C23 N3 106.1(5) . . ?
C22 C23 C24 130.4(6) . . ?
C23 C24 C25 126.4(6) . . ?
C23 C24 C54 117.6(5) . . ?
C25 C24 C54 116.0(5) . . ?
N4 C25 C24 122.7(6) . . ?
N4 C25 C26 109.9(5) . . ?
C24 C25 C26 127.4(6) . . ?
C25 C26 H26 126.8 . . ?
C27 C26 C25 106.3(6) . . ?
C27 C26 H26 126.8 . . ?
C26 C27 H27 126.3 . . ?
C26 C27 C28 107.4(6) . . ?
C28 C27 H27 126.3 . . ?
N4 C28 C27 108.7(5) . . ?
N4 C28 C29 123.1(6) . . ?
C29 C28 C27 128.1(6) . . ?
C1 C29 C30 116.9(5) . . ?
C28 C29 C1 123.7(5) . . ?
C28 C29 C30 119.3(6) . . ?
C31 C30 C29 121.4(5) . . ?
C31 C30 C35 116.5(5) . . ?
C35 C30 C29 122.1(6) . . ?
F1 C31 C30 120.6(5) . . ?
F1 C31 C32 117.7(6) . . ?
C32 C31 C30 121.7(6) . . ?
F2 C32 C31 119.7(6) . . ?
F2 C32 C33 120.1(5) . . ?
C31 C32 C33 120.1(6) . . ?
F3 C33 C32 119.5(6) . . ?
C34 C33 F3 120.2(6) . . ?
C34 C33 C32 120.2(6) . . ?
F4 C34 C35 118.2(6) . . ?
C33 C34 F4 121.4(6) . . ?
C33 C34 C35 120.4(6) . . ?
F5 C35 C30 120.0(5) . . ?
F5 C35 C34 119.0(5) . . ?
C34 C35 C30 121.0(6) . . ?
C37 C36 C9 122.2(6) . . ?
C37 C36 C41 117.4(7) . . ?
C41 C36 C9 120.4(6) . . ?
F10 C37 C38 116.0(9) . . ?
C36 C37 F10 120.2(7) . . ?
C36 C37 C38 123.7(9) . . ?
F9 C38 C37 119.1(11) . . ?
F9 C38 C39 124.0(11) . . ?
C39 C38 C37 116.9(11) . . ?
F8 C39 C40 118.6(13) . . ?
C38 C39 F8 119.8(14) . . ?
C38 C39 C40 121.7(10) . . ?
F7 C40 C41 117.7(11) . . ?
C39 C40 F7 122.1(10) . . ?
C39 C40 C41 120.2(9) . . ?
F6 C41 C36 121.8(7) . . ?
F6 C41 C40 118.1(8) . . ?
C36 C41 C40 120.1(9) . . ?
C43 C42 C14 119.4(6) . . ?
C47 C42 C14 122.9(6) . . ?
C47 C42 C43 117.6(7) . . ?
F11 C43 C42 120.9(6) . . ?
F11 C43 C44 119.3(7) . . ?
C42 C43 C44 119.7(8) . . ?
F12 C44 C43 117.7(9) . . ?
F12 C44 C45 122.0(8) . . ?
C45 C44 C43 120.3(8) . . ?
F13 C45 C44 118.1(10) . . ?
F13 C45 C46 122.9(10) . . ?
C46 C45 C44 118.8(7) . . ?
F14 C46 C45 118.5(9) . . ?
F14 C46 C47 120.2(10) . . ?
C45 C46 C47 121.3(8) . . ?
F15 C47 C46 117.3(8) . . ?
C42 C47 F15 120.5(7) . . ?
C42 C47 C46 122.2(8) . . ?
C49 C48 C19 119.5(6) . . ?
C53 C48 C19 124.1(6) . . ?
C53 C48 C49 116.4(6) . . ?
F16 C49 C48 119.0(6) . . ?
F16 C49 C50 118.9(7) . . ?
C50 C49 C48 122.1(7) . . ?
F17 C50 C49 121.7(8) . . ?
F17 C50 C51 118.7(8) . . ?
C51 C50 C49 119.6(8) . . ?
F18 C51 C52 117.7(10) . . ?
C50 C51 F18 120.8(10) . . ?
C50 C51 C52 121.5(8) . . ?
F19 C52 C51 123.6(8) . . ?
F19 C52 C53 117.2(9) . . ?
C51 C52 C53 119.1(8) . . ?
F20 C53 C48 119.7(6) . . ?
F20 C53 C52 119.0(7) . . ?
C48 C53 C52 121.3(8) . . ?
C55 C54 C24 121.5(6) . . ?
C55 C54 C59 117.1(6) . . ?
C59 C54 C24 121.4(6) . . ?
F21 C55 C54 120.2(6) . . ?
F21 C55 C56 116.6(7) . . ?
C54 C55 C56 123.2(8) . . ?
F22 C56 C55 119.8(8) . . ?
F22 C56 C57 122.0(8) . . ?
C57 C56 C55 118.1(8) . . ?
F23 C57 C56 118.4(10) . . ?
F23 C57 C58 121.6(9) . . ?
C56 C57 C58 119.9(7) . . ?
F24 C58 C57 119.8(7) . . ?
F24 C58 C59 119.9(8) . . ?
C59 C58 C57 120.3(8) . . ?
F25 C59 C54 120.1(6) . . ?
F25 C59 C58 118.5(7) . . ?
C58 C59 C54 121.3(8) . . ?

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
Pd1 O1 C21 N3 -136.8(5) . . . . ?
Pd1 O1 C21 C20 46.9(8) . . . . ?
Pd1 N1 C10 C9 2.0(9) . . . . ?
Pd1 N1 C10 C11 177.1(4) . . . . ?
Pd1 N1 C13 C12 -177.4(4) . . . . ?
Pd1 N1 C13 C14 6.6(8) . . . . ?
Pd1 N2 C15 C14 -9.3(8) . . . . ?
Pd1 N2 C15 C16 173.2(4) . . . . ?
Pd1 N2 C18 C17 -173.8(4) . . . . ?
Pd1 N2 C18 C19 9.0(10) . . . . ?
Pd1 C7 C8 S1 169.8(3) . . . . ?
Pd1 C7 C8 C9 -10.0(9) . . . . ?
S1 C5 C6 C7 -2.4(7) . . . . ?
S1 C8 C9 C10 -179.6(4) . . . . ?
S1 C8 C9 C36 -0.5(8) . . . . ?
S2 C1 C2 C3 -2.0(7) . . . . ?
S2 C1 C29 C28 6.9(9) . . . . ?
S2 C1 C29 C30 -176.1(5) . . . . ?
S2 C4 C5 S1 148.6(4) . . . . ?
S2 C4 C5 C6 -25.0(8) . . . . ?
F1 C31 C32 F2 2.0(9) . . . . ?
F1 C31 C32 C33 178.1(6) . . . . ?
F2 C32 C33 F3 -2.8(10) . . . . ?
F2 C32 C33 C34 -179.7(7) . . . . ?
F3 C33 C34 F4 1.4(11) . . . . ?
F3 C33 C34 C35 -179.1(6) . . . . ?
F4 C34 C35 F5 -1.9(10) . . . . ?
F4 C34 C35 C30 179.9(6) . . . . ?
F7 C40 C41 F6 -3.2(10) . . . . ?
F7 C40 C41 C36 178.7(6) . . . . ?
F8 C39 C40 F7 2.5(15) . . . . ?
F8 C39 C40 C41 -178.9(8) . . . . ?
F9 C38 C39 F8 0(2) . . . . ?
F9 C38 C39 C40 -179.1(11) . . . . ?
F10 C37 C38 F9 -1.1(15) . . . . ?
F10 C37 C38 C39 -178.9(10) . . . . ?
F11 C43 C44 F12 2.5(12) . . . . ?
F11 C43 C44 C45 -178.8(7) . . . . ?
F12 C44 C45 F13 -1.1(13) . . . . ?
F12 C44 C45 C46 -176.5(9) . . . . ?
F13 C45 C46 F14 2.6(14) . . . . ?
F13 C45 C46 C47 -179.8(8) . . . . ?
F14 C46 C47 F15 0.4(13) . . . . ?
F14 C46 C47 C42 179.9(8) . . . . ?
F16 C49 C50 F17 -1.3(11) . . . . ?
F16 C49 C50 C51 179.1(7) . . . . ?
F17 C50 C51 F18 0.0(13) . . . . ?
F17 C50 C51 C52 179.2(7) . . . . ?
F18 C51 C52 F19 -1.6(12) . . . . ?
F18 C51 C52 C53 -179.8(7) . . . . ?
F19 C52 C53 F20 1.3(10) . . . . ?
F19 C52 C53 C48 -179.0(6) . . . . ?
F21 C55 C56 F22 2.0(9) . . . . ?
F21 C55 C56 C57 -178.1(6) . . . . ?
F22 C56 C57 F23 0.6(10) . . . . ?
F22 C56 C57 C58 -179.3(6) . . . . ?
F23 C57 C58 F24 -0.4(10) . . . . ?
F23 C57 C58 C59 179.2(5) . . . . ?
F24 C58 C59 F25 1.8(9) . . . . ?
F24 C58 C59 C54 179.9(5) . . . . ?
N1 C10 C11 C12 0.1(7) . . . . ?
N1 C13 C14 C15 6.2(10) . . . . ?
N1 C13 C14 C42 -178.9(5) . . . . ?
N2 C15 C16 C17 4.5(7) . . . . ?
N2 C18 C19 C20 -14.1(11) . . . . ?
N2 C18 C19 C48 166.2(6) . . . . ?
N3 C23 C24 C25 4.5(9) . . . . ?
N3 C23 C24 C54 -176.6(5) . . . . ?
N4 C25 C26 C27 -2.1(7) . . . . ?
N4 C28 C29 C1 2.8(10) . . . . ?
N4 C28 C29 C30 -174.1(6) . . . . ?
C1 S2 C4 C3 -4.1(5) . . . . ?
C1 S2 C4 C5 172.4(5) . . . . ?
C1 C2 C3 C4 -1.1(8) . . . . ?
C1 C29 C30 C31 -115.1(7) . . . . ?
C1 C29 C30 C35 61.1(9) . . . . ?
C2 C1 C29 C28 -173.5(7) . . . . ?
C2 C1 C29 C30 3.5(10) . . . . ?
C2 C3 C4 S2 3.6(7) . . . . ?
C2 C3 C4 C5 -171.5(7) . . . . ?
C3 C4 C5 S1 -36.3(11) . . . . ?
C3 C4 C5 C6 150.1(7) . . . . ?
C4 S2 C1 C2 3.4(5) . . . . ?
C4 S2 C1 C29 -176.9(5) . . . . ?
C4 C5 C6 C7 172.4(6) . . . . ?
C5 S1 C8 C7 -0.5(5) . . . . ?
C5 S1 C8 C9 179.3(5) . . . . ?
C5 C6 C7 Pd1 -169.4(4) . . . . ?
C5 C6 C7 C8 2.0(8) . . . . ?
C6 C7 C8 S1 -0.7(7) . . . . ?
C6 C7 C8 C9 179.5(6) . . . . ?
C7 C8 C9 C10 0.1(9) . . . . ?
C7 C8 C9 C36 179.2(6) . . . . ?
C8 S1 C5 C4 -172.5(6) . . . . ?
C8 S1 C5 C6 1.6(5) . . . . ?
C8 C9 C10 N1 3.9(9) . . . . ?
C8 C9 C10 C11 -170.5(6) . . . . ?
C8 C9 C36 C37 73.8(9) . . . . ?
C8 C9 C36 C41 -103.3(7) . . . . ?
C9 C10 C11 C12 175.3(6) . . . . ?
C9 C36 C37 F10 2.0(12) . . . . ?
C9 C36 C37 C38 -179.4(8) . . . . ?
C9 C36 C41 F6 0.1(10) . . . . ?
C9 C36 C41 C40 178.2(6) . . . . ?
C10 N1 C13 C12 0.0(7) . . . . ?
C10 N1 C13 C14 -176.0(6) . . . . ?
C10 C9 C36 C37 -107.0(8) . . . . ?
C10 C9 C36 C41 75.8(8) . . . . ?
C10 C11 C12 C13 -0.1(7) . . . . ?
C11 C12 C13 N1 0.1(7) . . . . ?
C11 C12 C13 C14 176.1(6) . . . . ?
C12 C13 C14 C15 -169.2(6) . . . . ?
C12 C13 C14 C42 5.8(9) . . . . ?
C13 N1 C10 C9 -175.2(6) . . . . ?
C13 N1 C10 C11 0.0(7) . . . . ?
C13 C14 C15 N2 -4.1(11) . . . . ?
C13 C14 C15 C16 173.1(6) . . . . ?
C13 C14 C42 C43 83.6(8) . . . . ?
C13 C14 C42 C47 -100.1(8) . . . . ?
C14 C15 C16 C17 -173.1(6) . . . . ?
C14 C42 C43 F11 -7.1(11) . . . . ?
C14 C42 C43 C44 176.9(7) . . . . ?
C14 C42 C47 F15 3.0(12) . . . . ?
C14 C42 C47 C46 -176.6(8) . . . . ?
C15 N2 C18 C17 4.9(6) . . . . ?
C15 N2 C18 C19 -172.3(6) . . . . ?
C15 C14 C42 C43 -100.8(8) . . . . ?
C15 C14 C42 C47 75.5(9) . . . . ?
C15 C16 C17 C18 -1.3(8) . . . . ?
C16 C17 C18 N2 -2.2(7) . . . . ?
C16 C17 C18 C19 175.4(6) . . . . ?
C17 C18 C19 C20 169.0(6) . . . . ?
C17 C18 C19 C48 -10.7(8) . . . . ?
C18 N2 C15 C14 171.7(6) . . . . ?
C18 N2 C15 C16 -5.8(6) . . . . ?
C18 C19 C20 C21 -10.6(10) . . . . ?
C18 C19 C20 C22 177.3(6) . . . . ?
C18 C19 C48 C49 -75.4(7) . . . . ?
C18 C19 C48 C53 104.5(7) . . . . ?
C19 C20 C21 O1 2.5(10) . . . . ?
C19 C20 C21 N3 -174.3(5) . . . . ?
C19 C20 C22 C23 175.0(5) . . . . ?
C19 C48 C49 F16 1.1(9) . . . . ?
C19 C48 C49 C50 179.0(6) . . . . ?
C19 C48 C53 F20 0.5(10) . . . . ?
C19 C48 C53 C52 -179.3(6) . . . . ?
C20 C19 C48 C49 104.9(6) . . . . ?
C20 C19 C48 C53 -75.3(8) . . . . ?
C20 C22 C23 N3 -1.6(6) . . . . ?
C20 C22 C23 C24 179.3(6) . . . . ?
C21 N3 C23 C22 1.0(6) . . . . ?
C21 N3 C23 C24 -179.8(5) . . . . ?
C21 C20 C22 C23 1.5(6) . . . . ?
C22 C20 C21 O1 175.9(6) . . . . ?
C22 C20 C21 N3 -0.9(6) . . . . ?
C22 C23 C24 C25 -176.5(6) . . . . ?
C22 C23 C24 C54 2.4(9) . . . . ?
C23 N3 C21 O1 -177.2(5) . . . . ?
C23 N3 C21 C20 -0.1(6) . . . . ?
C23 C24 C25 N4 9.0(10) . . . . ?
C23 C24 C25 C26 -172.6(6) . . . . ?
C23 C24 C54 C55 -72.2(7) . . . . ?
C23 C24 C54 C59 107.6(7) . . . . ?
C24 C25 C26 C27 179.3(6) . . . . ?
C24 C54 C55 F21 -2.9(9) . . . . ?
C24 C54 C55 C56 179.1(5) . . . . ?
C24 C54 C59 F25 -1.2(8) . . . . ?
C24 C54 C59 C58 -179.2(6) . . . . ?
C25 N4 C28 C27 2.0(7) . . . . ?
C25 N4 C28 C29 -175.2(6) . . . . ?
C25 C24 C54 C55 106.8(7) . . . . ?
C25 C24 C54 C59 -73.4(7) . . . . ?
C25 C26 C27 C28 3.3(7) . . . . ?
C26 C27 C28 N4 -3.4(8) . . . . ?
C26 C27 C28 C29 173.6(7) . . . . ?
C27 C28 C29 C1 -173.8(7) . . . . ?
C27 C28 C29 C30 9.2(10) . . . . ?
C28 N4 C25 C24 178.7(6) . . . . ?
C28 N4 C25 C26 0.0(7) . . . . ?
C28 C29 C30 C31 62.0(9) . . . . ?
C28 C29 C30 C35 -121.8(7) . . . . ?
C29 C1 C2 C3 178.4(6) . . . . ?
C29 C30 C31 F1 -3.6(10) . . . . ?
C29 C30 C31 C32 179.1(6) . . . . ?
C29 C30 C35 F5 4.8(10) . . . . ?
C29 C30 C35 C34 -177.0(6) . . . . ?
C30 C31 C32 F2 179.4(6) . . . . ?
C30 C31 C32 C33 -4.5(11) . . . . ?
C31 C30 C35 F5 -178.7(6) . . . . ?
C31 C30 C35 C34 -0.6(10) . . . . ?
C31 C32 C33 F3 -178.9(6) . . . . ?
C31 C32 C33 C34 4.2(11) . . . . ?
C32 C33 C34 F4 178.3(6) . . . . ?
C32 C33 C34 C35 -2.1(11) . . . . ?
C33 C34 C35 F5 178.6(7) . . . . ?
C33 C34 C35 C30 0.4(11) . . . . ?
C35 C30 C31 F1 180.0(6) . . . . ?
C35 C30 C31 C32 2.7(10) . . . . ?
C36 C9 C10 N1 -175.2(6) . . . . ?
C36 C9 C10 C11 10.4(9) . . . . ?
C36 C37 C38 F9 -179.7(10) . . . . ?
C36 C37 C38 C39 2.5(17) . . . . ?
C37 C36 C41 F6 -177.1(7) . . . . ?
C37 C36 C41 C40 0.9(11) . . . . ?
C37 C38 C39 F8 177.8(10) . . . . ?
C37 C38 C39 C40 -1.4(18) . . . . ?
C38 C39 C40 F7 -178.3(10) . . . . ?
C38 C39 C40 C41 0.2(16) . . . . ?
C39 C40 C41 F6 178.2(8) . . . . ?
C39 C40 C41 C36 0.1(12) . . . . ?
C41 C36 C37 F10 179.2(7) . . . . ?
C41 C36 C37 C38 -2.2(13) . . . . ?
C42 C14 C15 N2 -179.0(6) . . . . ?
C42 C14 C15 C16 -1.9(9) . . . . ?
C42 C43 C44 F12 178.5(7) . . . . ?
C42 C43 C44 C45 -2.8(12) . . . . ?
C43 C42 C47 F15 179.4(7) . . . . ?
C43 C42 C47 C46 -0.2(12) . . . . ?
C43 C44 C45 F13 -179.7(7) . . . . ?
C43 C44 C45 C46 4.9(13) . . . . ?
C44 C45 C46 F14 177.7(8) . . . . ?
C44 C45 C46 C47 -4.7(14) . . . . ?
C45 C46 C47 F15 -177.2(8) . . . . ?
C45 C46 C47 C42 2.4(14) . . . . ?
C47 C42 C43 F11 176.4(7) . . . . ?
C47 C42 C43 C44 0.4(11) . . . . ?
C48 C19 C20 C21 169.1(5) . . . . ?
C48 C19 C20 C22 -3.0(8) . . . . ?
C48 C49 C50 F17 -179.3(6) . . . . ?
C48 C49 C50 C51 1.1(12) . . . . ?
C49 C48 C53 F20 -179.7(6) . . . . ?
C49 C48 C53 C52 0.6(9) . . . . ?
C49 C50 C51 F18 179.6(7) . . . . ?
C49 C50 C51 C52 -1.2(13) . . . . ?
C50 C51 C52 F19 179.1(8) . . . . ?
C50 C51 C52 C53 0.9(13) . . . . ?
C51 C52 C53 F20 179.6(7) . . . . ?
C51 C52 C53 C48 -0.6(11) . . . . ?
C53 C48 C49 F16 -178.8(6) . . . . ?
C53 C48 C49 C50 -0.8(10) . . . . ?
C54 C24 C25 N4 -169.9(6) . . . . ?
C54 C24 C25 C26 8.5(9) . . . . ?
C54 C55 C56 F22 -179.9(6) . . . . ?
C54 C55 C56 C57 0.0(9) . . . . ?
C55 C54 C59 F25 178.6(5) . . . . ?
C55 C54 C59 C58 0.6(9) . . . . ?
C55 C56 C57 F23 -179.4(6) . . . . ?
C55 C56 C57 C58 0.8(9) . . . . ?
C56 C57 C58 F24 179.4(6) . . . . ?
C56 C57 C58 C59 -0.9(10) . . . . ?
C57 C58 C59 F25 -177.9(6) . . . . ?
C57 C58 C59 C54 0.2(9) . . . . ?
C59 C54 C55 F21 177.3(5) . . . . ?
C59 C54 C55 C56 -0.7(9) . . . . ?

_platon_squeeze_details          
;

;
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.041 0.027 0.500 930 197 ' '
2 0.228 0.689 0.024 16 2 ' '
3 0.772 0.311 0.976 16 2 ' '

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_d8v22256_0m
_database_code_depnum_ccdc_archive 'CCDC 2277043'
loop_
_audit_author_name
_audit_author_address
'meng sun'
;ECUST
China
;
_audit_update_record             
;
2023-06-27 deposited with the CCDC.	2024-01-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H12 F20 N4 O Pd S2'
_chemical_formula_weight         1259.18

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   17.633(3)
_cell_length_b                   18.145(3)
_cell_length_c                   19.027(3)
_cell_angle_alpha                104.695(4)
_cell_angle_beta                 103.672(5)
_cell_angle_gamma                112.112(4)
_cell_volume                     5067.6(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    213(2)
_cell_measurement_reflns_used    9238
_cell_measurement_theta_min      4.539
_cell_measurement_theta_max      50.299

_exptl_crystal_description       prismatic
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_F_000             2472
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.566
_shelx_estimated_absorpt_T_min   0.900
_shelx_estimated_absorpt_T_max   0.935
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5742
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      213(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\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            99929
_diffrn_reflns_av_unetI/netI     0.0531
_diffrn_reflns_av_R_equivalents  0.0677
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.049
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             19894
_reflns_number_gt                14341
_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    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_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)+(0.1597P)²+1.2985P] 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         19894
_refine_ls_number_parameters     1445
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0919
_refine_ls_R_factor_gt           0.0685
_refine_ls_wR_factor_ref         0.2321
_refine_ls_wR_factor_gt          0.2122
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 10 1 ' '
2 -0.009 0.000 0.500 657 136 ' '
3 0.500 0.500 0.500 190 46 ' '
4 0.440 0.811 0.813 29 4 ' '
5 0.560 0.188 0.187 28 3 ' '
_platon_squeeze_details          
;
;


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 0.36630(3) 0.46970(2) 1.06179(2) 0.03801(14) Uani 1 1 d . . . . .
Pd1A Pd 0.11512(3) 0.55919(3) 0.00554(3) 0.04876(15) Uani 1 1 d . . . . .
S1 S 0.35884(9) 0.53552(8) 0.97235(7) 0.0379(3) Uani 1 1 d . . . . .
S2 S 0.37120(9) 0.38065(8) 0.82498(8) 0.0402(3) Uani 1 1 d . . . . .
S1A S 0.09037(9) 0.42327(8) -0.06993(8) 0.0402(3) Uani 1 1 d . . . . .
S2A S 0.10931(9) 0.35099(8) 0.08942(7) 0.0377(3) Uani 1 1 d . . . . .
O1 O 0.3797(3) 0.3782(2) 0.9953(2) 0.0517(10) Uani 1 1 d . . . . .
O1A O 0.1124(3) 0.5331(2) 0.0961(2) 0.0616(12) Uani 1 1 d . . . . .
N1 N 0.3572(3) 0.5612(3) 1.1337(3) 0.0381(9) Uani 1 1 d . . . . .
N2 N 0.3477(3) 0.4164(3) 1.1410(2) 0.0361(9) Uani 1 1 d . . . . .
N3 N 0.3485(3) 0.2491(3) 0.9158(3) 0.0446(11) Uani 1 1 d . . . . .
N4 N 0.3403(3) 0.2056(3) 0.7753(2) 0.0397(10) Uani 1 1 d . . . . .
N1A N 0.1083(3) 0.5870(3) -0.0857(2) 0.0377(9) Uani 1 1 d . . . . .
N2A N 0.1202(3) 0.6749(3) 0.0535(2) 0.0374(9) Uani 1 1 d . . . . .
N3A N 0.1138(3) 0.5209(3) 0.2092(2) 0.0420(10) Uani 1 1 d . . . . .
H3D H 0.0970 0.4659 0.1908 0.050 Uiso 1 1 calc R U . . .
N4A N 0.1110(3) 0.3941(3) 0.2454(2) 0.0389(10) Uani 1 1 d . . . . .
C1 C 0.3566(3) 0.6378(3) 1.1374(3) 0.0398(12) Uani 1 1 d . . . . .
C2 C 0.3367(4) 0.6671(3) 1.2043(4) 0.0479(13) Uani 1 1 d . . . . .
H2 H 0.3309 0.7174 1.2209 0.057 Uiso 1 1 calc R U . . .
C3 C 0.3276(4) 0.6100(3) 1.2401(4) 0.0490(14) Uani 1 1 d . . . . .
H3 H 0.3147 0.6135 1.2857 0.059 Uiso 1 1 calc R U . . .
C4 C 0.3411(4) 0.5445(3) 1.1954(3) 0.0413(12) Uani 1 1 d . . . . .
C5 C 0.3390(4) 0.4675(3) 1.2013(3) 0.0398(11) Uani 1 1 d . . . . .
C6 C 0.3312(4) 0.4315(4) 1.2572(3) 0.0451(13) Uani 1 1 d . . . . .
H6 H 0.3244 0.4547 1.3041 0.054 Uiso 1 1 calc R U . . .
C7 C 0.3350(4) 0.3571(3) 1.2316(3) 0.0440(12) Uani 1 1 d . . . . .
H7 H 0.3323 0.3196 1.2582 0.053 Uiso 1 1 calc R U . . .
C8 C 0.3441(3) 0.3449(3) 1.1574(3) 0.0363(11) Uani 1 1 d . . . . .
C9 C 0.3435(3) 0.2719(3) 1.1096(3) 0.0348(10) Uani 1 1 d . . . . .
C10 C 0.3429(3) 0.2473(3) 1.0328(3) 0.0357(11) Uani 1 1 d . . . . .
C11 C 0.3314(3) 0.1670(3) 0.9865(3) 0.0366(11) Uani 1 1 d . . . . .
H11 H 0.3241 0.1204 1.0020 0.044 Uiso 1 1 calc R U . . .
C12 C 0.3327(3) 0.1681(3) 0.9135(3) 0.0384(11) Uani 1 1 d . . . . .
C13 C 0.3570(4) 0.2994(3) 0.9839(3) 0.0407(12) Uani 1 1 d . . . . .
C14 C 0.3196(3) 0.1065(3) 0.8432(3) 0.0391(11) Uani 1 1 d . . . . .
C15 C 0.3201(3) 0.1246(3) 0.7759(3) 0.0405(12) Uani 1 1 d . . . . .
C16 C 0.3039(4) 0.0669(4) 0.6987(3) 0.0490(13) Uani 1 1 d . . . . .
H16 H 0.2887 0.0082 0.6830 0.059 Uiso 1 1 calc R U . . .
C17 C 0.3151(4) 0.1146(4) 0.6546(3) 0.0493(14) Uani 1 1 d . . . . .
H17 H 0.3085 0.0954 0.6017 0.059 Uiso 1 1 calc R U . . .
C18 C 0.3392(4) 0.2010(4) 0.7040(3) 0.0454(13) Uani 1 1 d . . . . .
C19 C 0.3615(4) 0.2746(3) 0.6836(3) 0.0407(12) Uani 1 1 d . . . . .
C20 C 0.3826(3) 0.3564(4) 0.7338(3) 0.0414(12) Uani 1 1 d . . . . .
C21 C 0.4145(4) 0.4329(4) 0.7205(4) 0.0517(14) Uani 1 1 d . . . . .
H21 H 0.4259 0.4348 0.6750 0.062 Uiso 1 1 calc R U . . .
C22 C 0.4277(4) 0.5034(4) 0.7773(3) 0.0464(13) Uani 1 1 d . . . . .
H22 H 0.4501 0.5582 0.7749 0.056 Uiso 1 1 calc R U . . .
C23 C 0.4055(4) 0.4885(3) 0.8402(3) 0.0412(12) Uani 1 1 d . . . . .
C24 C 0.4096(3) 0.5510(3) 0.9038(3) 0.0404(12) Uani 1 1 d . . . . .
C25 C 0.4441(3) 0.6401(3) 0.9169(3) 0.0431(12) Uani 1 1 d . . . . .
H25 H 0.4703 0.6633 0.8848 0.052 Uiso 1 1 calc R U . . .
C26 C 0.4364(3) 0.6892(3) 0.9793(3) 0.0425(12) Uani 1 1 d . . . . .
H26 H 0.4577 0.7488 0.9934 0.051 Uiso 1 1 calc R U . . .
C27 C 0.3957(3) 0.6467(3) 1.0206(3) 0.0368(11) Uani 1 1 d . . . . .
C28 C 0.3780(3) 0.6795(3) 1.0863(3) 0.0387(12) Uani 1 1 d . . . . .
C29 C 0.3910(3) 0.7695(3) 1.1067(3) 0.0402(12) Uani 1 1 d . . . . .
C30 C 0.3461(4) 0.7919(4) 1.0522(4) 0.0501(14) Uani 1 1 d . . . . .
C31 C 0.3587(5) 0.8756(5) 1.0692(5) 0.0603(18) Uani 1 1 d . . . . .
C32 C 0.4146(6) 0.9366(4) 1.1393(6) 0.072(2) Uani 1 1 d . . . . .
C33 C 0.4598(5) 0.9178(4) 1.1960(5) 0.0656(19) Uani 1 1 d . . . . .
C34 C 0.4474(4) 0.8343(4) 1.1783(4) 0.0484(14) Uani 1 1 d . . . . .
C35 C 0.3382(3) 0.2057(3) 1.1455(3) 0.0379(11) Uani 1 1 d . . . . .
C36 C 0.4075(4) 0.2194(4) 1.2079(3) 0.0448(12) Uani 1 1 d . . . . .
C37 C 0.4028(4) 0.1607(4) 1.2425(3) 0.0484(13) Uani 1 1 d . . . . .
C38 C 0.3240(5) 0.0842(4) 1.2142(4) 0.0537(16) Uani 1 1 d . . . . .
C39 C 0.2542(4) 0.0684(3) 1.1514(4) 0.0472(13) Uani 1 1 d . . . . .
C40 C 0.2615(4) 0.1273(3) 1.1185(3) 0.0431(12) Uani 1 1 d . . . . .
C41 C 0.3052(4) 0.0191(3) 0.8410(3) 0.0398(11) Uani 1 1 d . . . . .
C42 C 0.3724(3) 0.0084(3) 0.8854(3) 0.0415(12) Uani 1 1 d . . . . .
C43 C 0.3636(4) -0.0717(3) 0.8803(3) 0.0448(13) Uani 1 1 d . . . . .
C44 C 0.2860(5) -0.1440(3) 0.8307(4) 0.0523(15) Uani 1 1 d . . . . .
C45 C 0.2181(4) -0.1349(4) 0.7885(3) 0.0522(14) Uani 1 1 d . . . . .
C46 C 0.2278(4) -0.0551(4) 0.7934(3) 0.0491(13) Uani 1 1 d . . . . .
C47 C 0.3613(4) 0.2645(4) 0.6041(3) 0.0435(12) Uani 1 1 d . . . . .
C48 C 0.4240(4) 0.2479(5) 0.5793(4) 0.0562(15) Uani 1 1 d . . . . .
C49 C 0.4248(4) 0.2410(5) 0.5051(4) 0.0640(18) Uani 1 1 d . . . . .
C50 C 0.3611(5) 0.2483(5) 0.4542(4) 0.0663(18) Uani 1 1 d . . . . .
C51 C 0.2992(5) 0.2638(6) 0.4774(4) 0.074(2) Uani 1 1 d . . . . .
C52 C 0.3000(5) 0.2706(5) 0.5505(4) 0.0595(17) Uani 1 1 d . . . . .
C1A C 0.1091(3) 0.5550(3) -0.1594(3) 0.0400(11) Uani 1 1 d . . . . .
C2A C 0.1000(4) 0.6114(4) -0.1972(3) 0.0428(12) Uani 1 1 d . . . . .
H2A H 0.0972 0.6046 -0.2485 0.051 Uiso 1 1 calc R U . . .
C3A C 0.0961(4) 0.6767(4) -0.1465(3) 0.0438(12) Uani 1 1 d . . . . .
H3A H 0.0906 0.7230 -0.1563 0.053 Uiso 1 1 calc R U . . .
C4A C 0.1018(3) 0.6619(3) -0.0769(3) 0.0410(12) Uani 1 1 d . . . . .
C5A C 0.1129(3) 0.7105(3) -0.0009(3) 0.0387(11) Uani 1 1 d . . . . .
C6A C 0.1251(4) 0.7939(3) 0.0337(3) 0.0424(12) Uani 1 1 d . . . . .
H6A H 0.1216 0.8313 0.0082 0.051 Uiso 1 1 calc R U . . .
C7A C 0.1430(4) 0.8106(3) 0.1111(3) 0.0409(12) Uani 1 1 d . . . . .
H7A H 0.1552 0.8625 0.1491 0.049 Uiso 1 1 calc R U . . .
C8A C 0.1402(3) 0.7356(3) 0.1254(3) 0.0385(11) Uani 1 1 d . . . . .
C9A C 0.1532(3) 0.7276(3) 0.1977(3) 0.0376(11) Uani 1 1 d . . . . .
C10A C 0.1429(3) 0.6554(3) 0.2167(3) 0.0367(11) Uani 1 1 d . . . . .
C11A C 0.1530(3) 0.6523(3) 0.2921(3) 0.0372(11) Uani 1 1 d . . . . .
H11A H 0.1686 0.6987 0.3379 0.045 Uiso 1 1 calc R U . . .
C12A C 0.1359(3) 0.5688(3) 0.2872(3) 0.0347(10) Uani 1 1 d . . . . .
C13A C 0.1208(4) 0.5679(3) 0.1661(3) 0.0398(12) Uani 1 1 d . . . . .
C14A C 0.1367(3) 0.5275(3) 0.3400(3) 0.0376(11) Uani 1 1 d . . . . .
C15A C 0.1204(4) 0.4417(3) 0.3177(3) 0.0401(12) Uani 1 1 d . . . . .
C16A C 0.1085(4) 0.3891(4) 0.3648(3) 0.0497(14) Uani 1 1 d . . . . .
H16A H 0.1124 0.4065 0.4170 0.060 Uiso 1 1 calc R U . . .
C17A C 0.0906(4) 0.3105(3) 0.3179(3) 0.0484(14) Uani 1 1 d . . . . .
H17A H 0.0792 0.2623 0.3316 0.058 Uiso 1 1 calc R U . . .
C18A C 0.0920(3) 0.3128(3) 0.2434(3) 0.0374(11) Uani 1 1 d . . . . .
C19A C 0.0794(3) 0.2476(3) 0.1762(3) 0.0371(11) Uani 1 1 d . . . . .
C20A C 0.0861(3) 0.2563(3) 0.1072(3) 0.0400(12) Uani 1 1 d . . . . .
C21A C 0.0802(4) 0.1941(3) 0.0432(3) 0.0434(12) Uani 1 1 d . . . . .
H21A H 0.0669 0.1379 0.0403 0.052 Uiso 1 1 calc R U . . .
C22A C 0.0956(4) 0.2217(4) -0.0162(3) 0.0484(14) Uani 1 1 d . . . . .
H22A H 0.0957 0.1865 -0.0619 0.058 Uiso 1 1 calc R U . . .
C23A C 0.1109(3) 0.3060(3) -0.0020(3) 0.0401(11) Uani 1 1 d . . . . .
C24A C 0.1246(3) 0.3460(3) -0.0553(3) 0.0383(11) Uani 1 1 d . . . . .
C25A C 0.1546(4) 0.3233(4) -0.1143(3) 0.0457(13) Uani 1 1 d . . . . .
H25A H 0.1726 0.2803 -0.1201 0.055 Uiso 1 1 calc R U . . .
C26A C 0.1567(3) 0.3663(3) -0.1636(3) 0.0385(11) Uani 1 1 d . . . . .
H26A H 0.1764 0.3555 -0.2050 0.046 Uiso 1 1 calc R U . . .
C27A C 0.1268(3) 0.4284(3) -0.1470(3) 0.0348(11) Uani 1 1 d . . . . .
C28A C 0.1237(3) 0.4847(3) -0.1853(3) 0.0359(11) Uani 1 1 d . . . . .
C29A C 0.1478(3) 0.4728(4) -0.2563(3) 0.0405(12) Uani 1 1 d . . . . .
C30A C 0.0987(4) 0.3995(4) -0.3247(3) 0.0507(14) Uani 1 1 d . . . . .
C31A C 0.1227(4) 0.3897(5) -0.3888(3) 0.0582(17) Uani 1 1 d . . . . .
C32A C 0.1970(5) 0.4547(6) -0.3855(4) 0.067(2) Uani 1 1 d . . . . .
C33A C 0.2481(4) 0.5274(5) -0.3212(4) 0.0592(16) Uani 1 1 d . . . . .
C34A C 0.2222(4) 0.5361(4) -0.2566(3) 0.0478(13) Uani 1 1 d . . . . .
C35A C 0.1810(3) 0.8090(3) 0.2650(3) 0.0367(11) Uani 1 1 d . . . . .
C36A C 0.2687(4) 0.8664(4) 0.3057(3) 0.0468(13) Uani 1 1 d . . . . .
C37A C 0.2969(4) 0.9432(4) 0.3658(4) 0.0551(15) Uani 1 1 d . . . . .
C38A C 0.2346(4) 0.9626(4) 0.3875(3) 0.0517(14) Uani 1 1 d . . . . .
C39A C 0.1488(4) 0.9072(4) 0.3481(3) 0.0489(13) Uani 1 1 d . . . . .
C40A C 0.1226(4) 0.8321(3) 0.2888(3) 0.0454(13) Uani 1 1 d . . . . .
C41A C 0.1596(4) 0.5789(3) 0.4244(3) 0.0424(12) Uani 1 1 d . . . . .
C42A C 0.2464(5) 0.6242(4) 0.4744(4) 0.0633(17) Uani 1 1 d . . . . .
C43A C 0.2684(7) 0.6704(5) 0.5522(5) 0.095(3) Uani 1 1 d . . . . .
C44A C 0.2079(8) 0.6698(6) 0.5816(4) 0.083(3) Uani 1 1 d . . . . .
C45A C 0.1207(8) 0.6248(6) 0.5358(5) 0.093(3) Uani 1 1 d . . . . .
C46A C 0.0971(5) 0.5801(5) 0.4545(4) 0.0627(17) Uani 1 1 d . . . . .
C47A C 0.0580(3) 0.1614(3) 0.1821(3) 0.0372(11) Uani 1 1 d . . . . .
C48A C 0.1204(3) 0.1474(3) 0.2274(3) 0.0385(11) Uani 1 1 d . . . . .
C49A C 0.1006(4) 0.0700(4) 0.2365(3) 0.0446(13) Uani 1 1 d . . . . .
C50A C 0.0169(4) 0.0040(3) 0.1989(3) 0.0454(13) Uani 1 1 d . . . . .
C51A C -0.0469(4) 0.0149(3) 0.1518(3) 0.0440(12) Uani 1 1 d . . . . .
C52A C -0.0256(4) 0.0926(4) 0.1446(3) 0.0457(13) Uani 1 1 d . . . . .
F1 F 0.2917(2) 0.7331(3) 0.9812(2) 0.0646(10) Uani 1 1 d . . . . .
F2 F 0.3126(3) 0.8925(3) 1.0127(3) 0.0919(15) Uani 1 1 d . . . . .
F3 F 0.4303(4) 1.0186(3) 1.1550(4) 0.113(2) Uani 1 1 d . . . . .
F4 F 0.5155(4) 0.9789(3) 1.2654(3) 0.0993(16) Uani 1 1 d . . . . .
F5 F 0.4926(2) 0.8185(2) 1.2342(2) 0.0606(9) Uani 1 1 d . . . . .
F6 F 0.4839(2) 0.2911(2) 1.2351(2) 0.0591(9) Uani 1 1 d . . . . .
F7 F 0.4708(3) 0.1761(3) 1.3021(2) 0.0728(11) Uani 1 1 d . . . . .
F8 F 0.3184(3) 0.0282(3) 1.2484(3) 0.0751(11) Uani 1 1 d . . . . .
F9 F 0.1792(3) -0.0042(2) 1.1245(3) 0.0683(10) Uani 1 1 d . . . . .
F10 F 0.1908(2) 0.1088(2) 1.0570(2) 0.0557(8) Uani 1 1 d . . . . .
F11 F 0.4491(2) 0.0772(2) 0.9338(2) 0.0508(8) Uani 1 1 d . . . . .
F12 F 0.4299(3) -0.0796(2) 0.9222(2) 0.0671(10) Uani 1 1 d . . . . .
F13 F 0.2774(3) -0.2216(2) 0.8255(2) 0.0717(11) Uani 1 1 d . . . . .
F14 F 0.1400(3) -0.2049(2) 0.7419(2) 0.0752(11) Uani 1 1 d . . . . .
F15 F 0.1591(2) -0.0495(2) 0.7507(2) 0.0621(9) Uani 1 1 d . . . . .
F16 F 0.4855(3) 0.2388(3) 0.6271(2) 0.0837(14) Uani 1 1 d . . . . .
F17 F 0.4861(3) 0.2246(4) 0.4841(2) 0.0929(15) Uani 1 1 d . . . . .
F18 F 0.3620(3) 0.2408(4) 0.3819(2) 0.0959(16) Uani 1 1 d . . . . .
F19 F 0.2380(4) 0.2727(5) 0.4271(3) 0.136(3) Uani 1 1 d . . . . .
F20 F 0.2360(3) 0.2851(4) 0.5695(2) 0.0865(14) Uani 1 1 d . . . . .
F1A F 0.0246(2) 0.3369(2) -0.3288(2) 0.0662(10) Uani 1 1 d . . . . .
F2A F 0.0724(3) 0.3176(3) -0.4534(2) 0.0914(15) Uani 1 1 d . . . . .
F3A F 0.2211(3) 0.4448(4) -0.4490(2) 0.0959(15) Uani 1 1 d . . . . .
F4A F 0.3199(3) 0.5895(3) -0.3190(3) 0.0796(12) Uani 1 1 d . . . . .
F5A F 0.2746(2) 0.6087(2) -0.1929(2) 0.0557(8) Uani 1 1 d . . . . .
F6A F 0.3306(2) 0.8507(2) 0.2853(3) 0.0774(13) Uani 1 1 d . . . . .
F7A F 0.3832(3) 0.9989(3) 0.4022(3) 0.0871(14) Uani 1 1 d . . . . .
F8A F 0.2616(3) 1.0376(2) 0.4457(2) 0.0737(11) Uani 1 1 d . . . . .
F9A F 0.0880(3) 0.9275(3) 0.3679(3) 0.0798(12) Uani 1 1 d . . . . .
F10A F 0.0355(2) 0.7796(2) 0.2492(2) 0.0701(11) Uani 1 1 d . . . . .
F11A F 0.3105(3) 0.6263(4) 0.4471(3) 0.1018(17) Uani 1 1 d . . . . .
F12A F 0.3544(4) 0.7143(4) 0.5996(3) 0.137(2) Uani 1 1 d . . . . .
F13A F 0.2292(6) 0.7136(4) 0.6570(3) 0.146(3) Uani 1 1 d . . . . .
F14A F 0.0554(5) 0.6217(6) 0.5598(4) 0.157(3) Uani 1 1 d . . . . .
F15A F 0.0118(3) 0.5353(4) 0.4094(3) 0.1052(17) Uani 1 1 d . . . . .
F16A F 0.2030(2) 0.2103(2) 0.2643(2) 0.0521(8) Uani 1 1 d . . . . .
F17A F 0.1640(2) 0.0601(2) 0.2827(2) 0.0618(9) Uani 1 1 d . . . . .
F18A F -0.0022(3) -0.0718(2) 0.2067(2) 0.0635(10) Uani 1 1 d . . . . .
F19A F -0.1294(2) -0.0501(2) 0.1157(2) 0.0684(10) Uani 1 1 d . . . . .
F20A F -0.0916(2) 0.1014(2) 0.1003(2) 0.0644(10) Uani 1 1 d . . . . .
H3C H 0.367(4) 0.273(4) 0.888(3) 0.039(16) Uiso 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 O1 1.945(4) . ?
Pd1 N1 1.951(4) . ?
Pd1 N2 2.012(4) . ?
Pd1 S1 2.3200(13) . ?
Pd1A O1A 1.907(4) . ?
Pd1A N1A 1.916(4) . ?
Pd1A N2A 2.024(4) . ?
Pd1A S1A 2.3305(13) . ?
S1 C27 1.769(5) . ?
S1 C24 1.769(6) . ?
S2 C23 1.736(5) . ?
S2 C20 1.757(5) . ?
S1A C27A 1.744(5) . ?
S1A C24A 1.778(5) . ?
S2A C23A 1.736(5) . ?
S2A C20A 1.751(5) . ?
O1 C13 1.273(6) . ?
O1A C13A 1.266(6) . ?
N1 C4 1.351(7) . ?
N1 C1 1.377(6) . ?
N2 C5 1.361(6) . ?
N2 C8 1.393(6) . ?
N3 C13 1.319(7) . ?
N3 C12 1.376(7) . ?
N3 H3C 0.81(6) . ?
N4 C18 1.332(7) . ?
N4 C15 1.379(7) . ?
N1A C4A 1.378(7) . ?
N1A C1A 1.381(7) . ?
N2A C5A 1.357(7) . ?
N2A C8A 1.387(7) . ?
N3A C13A 1.319(7) . ?
N3A C12A 1.387(6) . ?
N3A H3D 0.8700 . ?
N4A C15A 1.360(7) . ?
N4A C18A 1.373(6) . ?
C1 C28 1.411(8) . ?
C1 C2 1.426(8) . ?
C2 C3 1.359(8) . ?
C2 H2 0.9400 . ?
C3 C4 1.410(7) . ?
C3 H3 0.9400 . ?
C4 C5 1.416(7) . ?
C5 C6 1.389(8) . ?
C6 C7 1.347(7) . ?
C6 H6 0.9400 . ?
C7 C8 1.429(7) . ?
C7 H7 0.9400 . ?
C8 C9 1.399(7) . ?
C9 C10 1.411(7) . ?
C9 C35 1.509(7) . ?
C10 C11 1.407(7) . ?
C10 C13 1.484(7) . ?
C11 C12 1.399(7) . ?
C11 H11 0.9400 . ?
C12 C14 1.411(7) . ?
C14 C15 1.402(8) . ?
C14 C41 1.497(7) . ?
C15 C16 1.460(7) . ?
C16 C17 1.345(8) . ?
C16 H16 0.9400 . ?
C17 C18 1.443(8) . ?
C17 H17 0.9400 . ?
C18 C19 1.424(8) . ?
C19 C20 1.398(8) . ?
C19 C47 1.475(7) . ?
C20 C21 1.401(8) . ?
C21 C22 1.347(8) . ?
C21 H21 0.9400 . ?
C22 C23 1.403(8) . ?
C22 H22 0.9400 . ?
C23 C24 1.398(7) . ?
C24 C25 1.425(7) . ?
C25 C26 1.361(8) . ?
C25 H25 0.9400 . ?
C26 C27 1.372(8) . ?
C26 H26 0.9400 . ?
C27 C28 1.401(8) . ?
C28 C29 1.490(6) . ?
C29 C34 1.377(8) . ?
C29 C30 1.391(8) . ?
C30 F1 1.331(7) . ?
C30 C31 1.387(9) . ?
C31 C32 1.335(11) . ?
C31 F2 1.361(8) . ?
C32 F3 1.344(7) . ?
C32 C33 1.378(12) . ?
C33 F4 1.327(9) . ?
C33 C34 1.384(8) . ?
C34 F5 1.332(7) . ?
C35 C36 1.380(8) . ?
C35 C40 1.403(8) . ?
C36 F6 1.337(7) . ?
C36 C37 1.373(8) . ?
C37 F7 1.322(7) . ?
C37 C38 1.402(9) . ?
C38 F8 1.326(6) . ?
C38 C39 1.373(9) . ?
C39 F9 1.332(6) . ?
C39 C40 1.352(8) . ?
C40 F10 1.354(6) . ?
C41 C46 1.382(8) . ?
C41 C42 1.392(8) . ?
C42 F11 1.339(6) . ?
C42 C43 1.377(7) . ?
C43 F12 1.330(7) . ?
C43 C44 1.376(8) . ?
C44 F13 1.334(6) . ?
C44 C45 1.365(9) . ?
C45 F14 1.353(7) . ?
C45 C46 1.369(8) . ?
C46 F15 1.344(7) . ?
C47 C52 1.359(8) . ?
C47 C48 1.400(8) . ?
C48 F16 1.333(7) . ?
C48 C49 1.390(9) . ?
C49 F17 1.344(7) . ?
C49 C50 1.371(10) . ?
C50 F18 1.350(7) . ?
C50 C51 1.365(10) . ?
C51 F19 1.352(8) . ?
C51 C52 1.361(9) . ?
C52 F20 1.357(7) . ?
C1A C28A 1.387(7) . ?
C1A C2A 1.426(7) . ?
C2A C3A 1.360(8) . ?
C2A H2A 0.9400 . ?
C3A C4A 1.405(8) . ?
C3A H3A 0.9400 . ?
C4A C5A 1.412(7) . ?
C5A C6A 1.398(7) . ?
C6A C7A 1.358(8) . ?
C6A H6A 0.9400 . ?
C7A C8A 1.440(7) . ?
C7A H7A 0.9400 . ?
C8A C9A 1.394(7) . ?
C9A C10A 1.405(7) . ?
C9A C35A 1.504(7) . ?
C10A C11A 1.421(7) . ?
C10A C13A 1.477(7) . ?
C11A C12A 1.402(7) . ?
C11A H11A 0.9400 . ?
C12A C14A 1.398(7) . ?
C14A C15A 1.398(7) . ?
C14A C41A 1.504(7) . ?
C15A C16A 1.458(7) . ?
C16A C17A 1.346(8) . ?
C16A H16A 0.9400 . ?
C17A C18A 1.434(8) . ?
C17A H17A 0.9400 . ?
C18A C19A 1.409(7) . ?
C19A C20A 1.389(8) . ?
C19A C47A 1.506(6) . ?
C20A C21A 1.385(7) . ?
C21A C22A 1.390(8) . ?
C21A H21A 0.9400 . ?
C22A C23A 1.389(7) . ?
C22A H22A 0.9400 . ?
C23A C24A 1.405(7) . ?
C24A C25A 1.386(8) . ?
C25A C26A 1.360(8) . ?
C25A H25A 0.9400 . ?
C26A C27A 1.412(7) . ?
C26A H26A 0.9400 . ?
C27A C28A 1.405(7) . ?
C28A C29A 1.499(7) . ?
C29A C34A 1.383(8) . ?
C29A C30A 1.391(8) . ?
C30A F1A 1.340(7) . ?
C30A C31A 1.374(9) . ?
C31A F2A 1.343(7) . ?
C31A C32A 1.368(10) . ?
C32A C33A 1.346(10) . ?
C32A F3A 1.365(7) . ?
C33A F4A 1.324(8) . ?
C33A C34A 1.402(9) . ?
C34A F5A 1.343(7) . ?
C35A C40A 1.373(8) . ?
C35A C36A 1.375(7) . ?
C36A F6A 1.341(7) . ?
C36A C37A 1.378(8) . ?
C37A F7A 1.344(7) . ?
C37A C38A 1.390(9) . ?
C38A C39A 1.342(9) . ?
C38A F8A 1.345(6) . ?
C39A F9A 1.357(7) . ?
C39A C40A 1.358(8) . ?
C40A F10A 1.350(6) . ?
C41A C46A 1.361(9) . ?
C41A C42A 1.375(9) . ?
C42A F11A 1.344(9) . ?
C42A C43A 1.377(11) . ?
C43A C44A 1.314(13) . ?
C43A F12A 1.352(11) . ?
C44A F13A 1.332(8) . ?
C44A C45A 1.360(14) . ?
C45A F14A 1.323(11) . ?
C45A C46A 1.424(11) . ?
C46A F15A 1.333(8) . ?
C47A C48A 1.375(7) . ?
C47A C52A 1.380(8) . ?
C48A F16A 1.332(6) . ?
C48A C49A 1.382(7) . ?
C49A F17A 1.349(6) . ?
C49A C50A 1.363(8) . ?
C50A F18A 1.344(6) . ?
C50A C51A 1.375(8) . ?
C51A F19A 1.343(6) . ?
C51A C52A 1.368(8) . ?
C52A F20A 1.355(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Pd1 N1 176.67(17) . . ?
O1 Pd1 N2 95.21(16) . . ?
N1 Pd1 N2 82.40(17) . . ?
O1 Pd1 S1 94.18(12) . . ?
N1 Pd1 S1 88.59(13) . . ?
N2 Pd1 S1 166.32(12) . . ?
O1A Pd1A N1A 174.6(2) . . ?
O1A Pd1A N2A 93.08(17) . . ?
N1A Pd1A N2A 83.88(17) . . ?
O1A Pd1A S1A 94.39(12) . . ?
N1A Pd1A S1A 88.09(13) . . ?
N2A Pd1A S1A 169.57(12) . . ?
C27 S1 C24 93.5(3) . . ?
C27 S1 Pd1 110.73(18) . . ?
C24 S1 Pd1 134.62(18) . . ?
C23 S2 C20 93.1(3) . . ?
C27A S1A C24A 93.6(2) . . ?
C27A S1A Pd1A 109.99(17) . . ?
C24A S1A Pd1A 136.80(18) . . ?
C23A S2A C20A 93.0(3) . . ?
C13 O1 Pd1 135.7(4) . . ?
C13A O1A Pd1A 140.6(4) . . ?
C4 N1 C1 108.4(4) . . ?
C4 N1 Pd1 113.6(3) . . ?
C1 N1 Pd1 137.8(4) . . ?
C5 N2 C8 107.0(4) . . ?
C5 N2 Pd1 111.7(3) . . ?
C8 N2 Pd1 141.2(3) . . ?
C13 N3 C12 112.0(5) . . ?
C13 N3 H3C 116(4) . . ?
C12 N3 H3C 129(4) . . ?
C18 N4 C15 106.7(4) . . ?
C4A N1A C1A 108.0(4) . . ?
C4A N1A Pd1A 112.9(3) . . ?
C1A N1A Pd1A 139.1(4) . . ?
C5A N2A C8A 108.3(4) . . ?
C5A N2A Pd1A 109.8(3) . . ?
C8A N2A Pd1A 141.2(3) . . ?
C13A N3A C12A 112.5(4) . . ?
C13A N3A H3D 123.7 . . ?
C12A N3A H3D 123.7 . . ?
C15A N4A C18A 107.0(4) . . ?
N1 C1 C28 124.6(5) . . ?
N1 C1 C2 106.8(5) . . ?
C28 C1 C2 128.4(5) . . ?
C3 C2 C1 108.5(5) . . ?
C3 C2 H2 125.7 . . ?
C1 C2 H2 125.7 . . ?
C2 C3 C4 106.5(5) . . ?
C2 C3 H3 126.7 . . ?
C4 C3 H3 126.7 . . ?
N1 C4 C3 109.6(5) . . ?
N1 C4 C5 116.6(5) . . ?
C3 C4 C5 133.8(5) . . ?
N2 C5 C6 110.5(5) . . ?
N2 C5 C4 115.6(5) . . ?
C6 C5 C4 133.9(5) . . ?
C7 C6 C5 107.2(5) . . ?
C7 C6 H6 126.4 . . ?
C5 C6 H6 126.4 . . ?
C6 C7 C8 108.6(5) . . ?
C6 C7 H7 125.7 . . ?
C8 C7 H7 125.7 . . ?
N2 C8 C9 127.7(5) . . ?
N2 C8 C7 106.6(4) . . ?
C9 C8 C7 125.6(5) . . ?
C8 C9 C10 131.8(5) . . ?
C8 C9 C35 113.8(4) . . ?
C10 C9 C35 114.4(4) . . ?
C11 C10 C9 126.8(5) . . ?
C11 C10 C13 104.5(4) . . ?
C9 C10 C13 128.7(4) . . ?
C12 C11 C10 108.8(4) . . ?
C12 C11 H11 125.6 . . ?
C10 C11 H11 125.6 . . ?
N3 C12 C11 107.2(4) . . ?
N3 C12 C14 118.3(5) . . ?
C11 C12 C14 134.5(5) . . ?
O1 C13 N3 117.5(5) . . ?
O1 C13 C10 134.9(5) . . ?
N3 C13 C10 107.3(4) . . ?
C15 C14 C12 122.2(5) . . ?
C15 C14 C41 119.1(4) . . ?
C12 C14 C41 118.6(5) . . ?
N4 C15 C14 122.5(5) . . ?
N4 C15 C16 109.0(5) . . ?
C14 C15 C16 128.4(5) . . ?
C17 C16 C15 106.3(5) . . ?
C17 C16 H16 126.8 . . ?
C15 C16 H16 126.8 . . ?
C16 C17 C18 106.9(5) . . ?
C16 C17 H17 126.6 . . ?
C18 C17 H17 126.6 . . ?
N4 C18 C19 122.0(5) . . ?
N4 C18 C17 111.1(5) . . ?
C19 C18 C17 127.0(5) . . ?
C20 C19 C18 124.3(5) . . ?
C20 C19 C47 117.2(5) . . ?
C18 C19 C47 118.6(5) . . ?
C19 C20 C21 126.8(5) . . ?
C19 C20 S2 125.3(4) . . ?
C21 C20 S2 107.9(4) . . ?
C22 C21 C20 115.5(5) . . ?
C22 C21 H21 122.2 . . ?
C20 C21 H21 122.2 . . ?
C21 C22 C23 114.6(5) . . ?
C21 C22 H22 122.7 . . ?
C23 C22 H22 122.7 . . ?
C24 C23 C22 124.7(5) . . ?
C24 C23 S2 126.4(4) . . ?
C22 C23 S2 108.9(4) . . ?
C23 C24 C25 124.5(5) . . ?
C23 C24 S1 128.2(4) . . ?
C25 C24 S1 106.5(4) . . ?
C26 C25 C24 115.2(5) . . ?
C26 C25 H25 122.4 . . ?
C24 C25 H25 122.4 . . ?
C25 C26 C27 116.3(5) . . ?
C25 C26 H26 121.8 . . ?
C27 C26 H26 121.8 . . ?
C26 C27 C28 129.2(5) . . ?
C26 C27 S1 108.1(4) . . ?
C28 C27 S1 122.6(4) . . ?
C27 C28 C1 125.7(4) . . ?
C27 C28 C29 115.8(5) . . ?
C1 C28 C29 118.3(5) . . ?
C34 C29 C30 116.5(5) . . ?
C34 C29 C28 123.0(5) . . ?
C30 C29 C28 120.5(5) . . ?
F1 C30 C31 118.5(6) . . ?
F1 C30 C29 119.9(5) . . ?
C31 C30 C29 121.5(6) . . ?
C32 C31 F2 122.1(6) . . ?
C32 C31 C30 119.9(6) . . ?
F2 C31 C30 118.0(7) . . ?
C31 C32 F3 120.3(8) . . ?
C31 C32 C33 121.2(6) . . ?
F3 C32 C33 118.5(8) . . ?
F4 C33 C32 120.8(6) . . ?
F4 C33 C34 120.7(7) . . ?
C32 C33 C34 118.5(7) . . ?
F5 C34 C29 120.6(5) . . ?
F5 C34 C33 117.0(6) . . ?
C29 C34 C33 122.4(6) . . ?
C36 C35 C40 115.9(5) . . ?
C36 C35 C9 122.2(5) . . ?
C40 C35 C9 122.0(5) . . ?
F6 C36 C37 117.6(5) . . ?
F6 C36 C35 119.5(5) . . ?
C37 C36 C35 122.8(5) . . ?
F7 C37 C36 121.0(6) . . ?
F7 C37 C38 120.1(5) . . ?
C36 C37 C38 118.9(5) . . ?
F8 C38 C39 121.3(6) . . ?
F8 C38 C37 119.2(6) . . ?
C39 C38 C37 119.5(5) . . ?
F9 C39 C40 120.4(6) . . ?
F9 C39 C38 119.7(5) . . ?
C40 C39 C38 119.9(5) . . ?
C39 C40 F10 117.6(5) . . ?
C39 C40 C35 123.0(5) . . ?
F10 C40 C35 119.4(5) . . ?
C46 C41 C42 116.3(5) . . ?
C46 C41 C14 123.0(5) . . ?
C42 C41 C14 120.6(5) . . ?
F11 C42 C43 118.0(5) . . ?
F11 C42 C41 119.9(5) . . ?
C43 C42 C41 122.0(5) . . ?
F12 C43 C44 119.8(5) . . ?
F12 C43 C42 120.5(5) . . ?
C44 C43 C42 119.7(5) . . ?
F13 C44 C45 120.9(6) . . ?
F13 C44 C43 119.8(6) . . ?
C45 C44 C43 119.3(5) . . ?
F14 C45 C44 120.3(5) . . ?
F14 C45 C46 119.1(6) . . ?
C44 C45 C46 120.5(5) . . ?
F15 C46 C45 118.4(5) . . ?
F15 C46 C41 119.6(5) . . ?
C45 C46 C41 122.1(6) . . ?
C52 C47 C48 116.0(5) . . ?
C52 C47 C19 122.0(5) . . ?
C48 C47 C19 122.1(5) . . ?
F16 C48 C49 117.9(6) . . ?
F16 C48 C47 120.4(5) . . ?
C49 C48 C47 121.6(6) . . ?
F17 C49 C50 121.6(6) . . ?
F17 C49 C48 119.3(6) . . ?
C50 C49 C48 119.2(6) . . ?
F18 C50 C51 121.5(6) . . ?
F18 C50 C49 118.7(6) . . ?
C51 C50 C49 119.8(6) . . ?
F19 C51 C52 121.0(7) . . ?
F19 C51 C50 119.1(6) . . ?
C52 C51 C50 119.9(6) . . ?
F20 C52 C51 116.9(6) . . ?
F20 C52 C47 119.6(5) . . ?
C51 C52 C47 123.5(6) . . ?
N1A C1A C28A 123.6(5) . . ?
N1A C1A C2A 107.1(5) . . ?
C28A C1A C2A 129.1(5) . . ?
C3A C2A C1A 108.6(5) . . ?
C3A C2A H2A 125.7 . . ?
C1A C2A H2A 125.7 . . ?
C2A C3A C4A 107.3(5) . . ?
C2A C3A H3A 126.4 . . ?
C4A C3A H3A 126.4 . . ?
N1A C4A C3A 109.0(5) . . ?
N1A C4A C5A 115.9(5) . . ?
C3A C4A C5A 134.6(5) . . ?
N2A C5A C6A 110.1(5) . . ?
N2A C5A C4A 117.1(4) . . ?
C6A C5A C4A 132.7(5) . . ?
C7A C6A C5A 106.9(5) . . ?
C7A C6A H6A 126.5 . . ?
C5A C6A H6A 126.5 . . ?
C6A C7A C8A 108.6(5) . . ?
C6A C7A H7A 125.7 . . ?
C8A C7A H7A 125.7 . . ?
N2A C8A C9A 128.5(5) . . ?
N2A C8A C7A 106.1(4) . . ?
C9A C8A C7A 125.3(5) . . ?
C8A C9A C10A 130.0(5) . . ?
C8A C9A C35A 114.3(4) . . ?
C10A C9A C35A 115.6(4) . . ?
C9A C10A C11A 126.0(5) . . ?
C9A C10A C13A 129.5(5) . . ?
C11A C10A C13A 104.5(4) . . ?
C12A C11A C10A 109.0(4) . . ?
C12A C11A H11A 125.5 . . ?
C10A C11A H11A 125.5 . . ?
N3A C12A C14A 118.1(4) . . ?
N3A C12A C11A 106.3(4) . . ?
C14A C12A C11A 135.6(5) . . ?
O1A C13A N3A 117.8(5) . . ?
O1A C13A C10A 134.7(5) . . ?
N3A C13A C10A 107.4(4) . . ?
C12A C14A C15A 122.4(4) . . ?
C12A C14A C41A 118.3(4) . . ?
C15A C14A C41A 119.2(5) . . ?
N4A C15A C14A 123.1(5) . . ?
N4A C15A C16A 109.8(4) . . ?
C14A C15A C16A 127.1(5) . . ?
C17A C16A C15A 105.7(5) . . ?
C17A C16A H16A 127.1 . . ?
C15A C16A H16A 127.1 . . ?
C16A C17A C18A 108.5(5) . . ?
C16A C17A H17A 125.7 . . ?
C18A C17A H17A 125.7 . . ?
N4A C18A C19A 121.2(5) . . ?
N4A C18A C17A 108.9(4) . . ?
C19A C18A C17A 129.8(5) . . ?
C20A C19A C18A 126.2(4) . . ?
C20A C19A C47A 118.3(4) . . ?
C18A C19A C47A 115.4(4) . . ?
C21A C20A C19A 126.3(5) . . ?
C21A C20A S2A 108.9(4) . . ?
C19A C20A S2A 124.7(4) . . ?
C20A C21A C22A 114.5(5) . . ?
C20A C21A H21A 122.8 . . ?
C22A C21A H21A 122.8 . . ?
C21A C22A C23A 114.0(5) . . ?
C21A C22A H22A 123.0 . . ?
C23A C22A H22A 123.0 . . ?
C22A C23A C24A 123.7(5) . . ?
C22A C23A S2A 109.5(4) . . ?
C24A C23A S2A 126.8(4) . . ?
C25A C24A C23A 126.3(5) . . ?
C25A C24A S1A 106.8(4) . . ?
C23A C24A S1A 126.2(4) . . ?
C26A C25A C24A 116.9(5) . . ?
C26A C25A H25A 121.5 . . ?
C24A C25A H25A 121.5 . . ?
C25A C26A C27A 114.2(5) . . ?
C25A C26A H26A 122.9 . . ?
C27A C26A H26A 122.9 . . ?
C28A C27A C26A 127.8(5) . . ?
C28A C27A S1A 124.0(4) . . ?
C26A C27A S1A 108.2(4) . . ?
C1A C28A C27A 126.3(5) . . ?
C1A C28A C29A 117.0(5) . . ?
C27A C28A C29A 116.4(4) . . ?
C34A C29A C30A 116.0(5) . . ?
C34A C29A C28A 120.6(5) . . ?
C30A C29A C28A 123.4(5) . . ?
F1A C30A C31A 118.8(5) . . ?
F1A C30A C29A 118.8(5) . . ?
C31A C30A C29A 122.3(6) . . ?
F2A C31A C32A 121.5(6) . . ?
F2A C31A C30A 119.7(6) . . ?
C32A C31A C30A 118.8(6) . . ?
C33A C32A C31A 122.3(6) . . ?
C33A C32A F3A 118.9(7) . . ?
C31A C32A F3A 118.9(7) . . ?
F4A C33A C32A 121.5(6) . . ?
F4A C33A C34A 120.6(6) . . ?
C32A C33A C34A 117.9(6) . . ?
F5A C34A C29A 120.5(5) . . ?
F5A C34A C33A 116.9(5) . . ?
C29A C34A C33A 122.6(6) . . ?
C40A C35A C36A 115.9(5) . . ?
C40A C35A C9A 123.6(5) . . ?
C36A C35A C9A 120.5(5) . . ?
F6A C36A C35A 120.3(5) . . ?
F6A C36A C37A 117.3(5) . . ?
C35A C36A C37A 122.4(5) . . ?
F7A C37A C36A 120.4(6) . . ?
F7A C37A C38A 120.6(5) . . ?
C36A C37A C38A 118.9(5) . . ?
C39A C38A F8A 121.4(6) . . ?
C39A C38A C37A 119.2(5) . . ?
F8A C38A C37A 119.3(6) . . ?
C38A C39A F9A 119.1(5) . . ?
C38A C39A C40A 120.6(5) . . ?
F9A C39A C40A 120.3(5) . . ?
F10A C40A C39A 118.5(5) . . ?
F10A C40A C35A 118.6(5) . . ?
C39A C40A C35A 122.8(5) . . ?
C46A C41A C42A 118.0(6) . . ?
C46A C41A C14A 122.5(5) . . ?
C42A C41A C14A 119.5(5) . . ?
F11A C42A C41A 120.2(6) . . ?
F11A C42A C43A 119.5(8) . . ?
C41A C42A C43A 120.2(8) . . ?
C44A C43A F12A 119.7(8) . . ?
C44A C43A C42A 121.7(8) . . ?
F12A C43A C42A 118.6(10) . . ?
C43A C44A F13A 121.6(10) . . ?
C43A C44A C45A 121.1(7) . . ?
F13A C44A C45A 117.3(10) . . ?
F14A C45A C44A 125.4(9) . . ?
F14A C45A C46A 116.7(10) . . ?
C44A C45A C46A 117.9(8) . . ?
F15A C46A C41A 120.7(6) . . ?
F15A C46A C45A 118.2(7) . . ?
C41A C46A C45A 121.0(7) . . ?
C48A C47A C52A 115.9(5) . . ?
C48A C47A C19A 121.7(5) . . ?
C52A C47A C19A 122.3(5) . . ?
F16A C48A C47A 119.5(4) . . ?
F16A C48A C49A 118.2(4) . . ?
C47A C48A C49A 122.3(5) . . ?
F17A C49A C50A 120.3(5) . . ?
F17A C49A C48A 119.9(5) . . ?
C50A C49A C48A 119.7(5) . . ?
F18A C50A C49A 119.9(5) . . ?
F18A C50A C51A 120.4(5) . . ?
C49A C50A C51A 119.7(5) . . ?
F19A C51A C52A 121.4(5) . . ?
F19A C51A C50A 119.4(5) . . ?
C52A C51A C50A 119.2(5) . . ?
F20A C52A C51A 117.0(5) . . ?
F20A C52A C47A 119.8(5) . . ?
C51A C52A C47A 123.1(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
C4 N1 C1 C28 174.6(5) . . . . ?
Pd1 N1 C1 C28 -10.9(9) . . . . ?
C4 N1 C1 C2 -1.5(6) . . . . ?
Pd1 N1 C1 C2 172.9(4) . . . . ?
N1 C1 C2 C3 1.2(6) . . . . ?
C28 C1 C2 C3 -174.7(5) . . . . ?
C1 C2 C3 C4 -0.4(7) . . . . ?
C1 N1 C4 C3 1.3(6) . . . . ?
Pd1 N1 C4 C3 -174.6(4) . . . . ?
C1 N1 C4 C5 179.8(5) . . . . ?
Pd1 N1 C4 C5 3.9(6) . . . . ?
C2 C3 C4 N1 -0.6(7) . . . . ?
C2 C3 C4 C5 -178.7(6) . . . . ?
C8 N2 C5 C6 0.9(6) . . . . ?
Pd1 N2 C5 C6 -176.7(4) . . . . ?
C8 N2 C5 C4 180.0(5) . . . . ?
Pd1 N2 C5 C4 2.4(6) . . . . ?
N1 C4 C5 N2 -4.2(7) . . . . ?
C3 C4 C5 N2 173.9(6) . . . . ?
N1 C4 C5 C6 174.5(6) . . . . ?
C3 C4 C5 C6 -7.4(11) . . . . ?
N2 C5 C6 C7 0.0(7) . . . . ?
C4 C5 C6 C7 -178.8(6) . . . . ?
C5 C6 C7 C8 -0.9(7) . . . . ?
C5 N2 C8 C9 174.8(5) . . . . ?
Pd1 N2 C8 C9 -8.8(9) . . . . ?
C5 N2 C8 C7 -1.4(6) . . . . ?
Pd1 N2 C8 C7 175.0(4) . . . . ?
C6 C7 C8 N2 1.5(6) . . . . ?
C6 C7 C8 C9 -174.8(5) . . . . ?
N2 C8 C9 C10 -2.7(9) . . . . ?
C7 C8 C9 C10 172.8(5) . . . . ?
N2 C8 C9 C35 -179.4(5) . . . . ?
C7 C8 C9 C35 -3.8(7) . . . . ?
C8 C9 C10 C11 -171.5(5) . . . . ?
C35 C9 C10 C11 5.1(7) . . . . ?
C8 C9 C10 C13 10.7(9) . . . . ?
C35 C9 C10 C13 -172.6(5) . . . . ?
C9 C10 C11 C12 178.4(5) . . . . ?
C13 C10 C11 C12 -3.5(6) . . . . ?
C13 N3 C12 C11 -0.3(7) . . . . ?
C13 N3 C12 C14 178.2(5) . . . . ?
C10 C11 C12 N3 2.5(6) . . . . ?
C10 C11 C12 C14 -175.6(6) . . . . ?
Pd1 O1 C13 N3 155.5(4) . . . . ?
Pd1 O1 C13 C10 -30.5(10) . . . . ?
C12 N3 C13 O1 173.8(5) . . . . ?
C12 N3 C13 C10 -1.8(6) . . . . ?
C11 C10 C13 O1 -171.2(6) . . . . ?
C9 C10 C13 O1 6.9(10) . . . . ?
C11 C10 C13 N3 3.3(6) . . . . ?
C9 C10 C13 N3 -178.6(5) . . . . ?
N3 C12 C14 C15 -1.6(8) . . . . ?
C11 C12 C14 C15 176.4(6) . . . . ?
N3 C12 C14 C41 178.0(5) . . . . ?
C11 C12 C14 C41 -3.9(9) . . . . ?
C18 N4 C15 C14 176.7(5) . . . . ?
C18 N4 C15 C16 -1.3(6) . . . . ?
C12 C14 C15 N4 5.3(8) . . . . ?
C41 C14 C15 N4 -174.4(5) . . . . ?
C12 C14 C15 C16 -177.1(5) . . . . ?
C41 C14 C15 C16 3.2(9) . . . . ?
N4 C15 C16 C17 0.2(7) . . . . ?
C14 C15 C16 C17 -177.6(6) . . . . ?
C15 C16 C17 C18 0.8(7) . . . . ?
C15 N4 C18 C19 -176.9(5) . . . . ?
C15 N4 C18 C17 1.9(6) . . . . ?
C16 C17 C18 N4 -1.7(7) . . . . ?
C16 C17 C18 C19 176.9(6) . . . . ?
N4 C18 C19 C20 -2.9(9) . . . . ?
C17 C18 C19 C20 178.6(6) . . . . ?
N4 C18 C19 C47 178.2(5) . . . . ?
C17 C18 C19 C47 -0.3(9) . . . . ?
C18 C19 C20 C21 172.2(6) . . . . ?
C47 C19 C20 C21 -8.8(8) . . . . ?
C18 C19 C20 S2 -9.0(8) . . . . ?
C47 C19 C20 S2 169.9(4) . . . . ?
C23 S2 C20 C19 -177.3(5) . . . . ?
C23 S2 C20 C21 1.6(4) . . . . ?
C19 C20 C21 C22 178.4(6) . . . . ?
S2 C20 C21 C22 -0.5(7) . . . . ?
C20 C21 C22 C23 -1.3(8) . . . . ?
C21 C22 C23 C24 -176.8(5) . . . . ?
C21 C22 C23 S2 2.4(7) . . . . ?
C20 S2 C23 C24 176.9(5) . . . . ?
C20 S2 C23 C22 -2.3(4) . . . . ?
C22 C23 C24 C25 -5.6(9) . . . . ?
S2 C23 C24 C25 175.3(4) . . . . ?
C22 C23 C24 S1 162.7(5) . . . . ?
S2 C23 C24 S1 -16.3(8) . . . . ?
C27 S1 C24 C23 -176.1(5) . . . . ?
Pd1 S1 C24 C23 60.0(6) . . . . ?
C27 S1 C24 C25 -6.0(4) . . . . ?
Pd1 S1 C24 C25 -130.0(3) . . . . ?
C23 C24 C25 C26 175.6(5) . . . . ?
S1 C24 C25 C26 5.1(6) . . . . ?
C24 C25 C26 C27 -0.9(7) . . . . ?
C25 C26 C27 C28 -179.6(5) . . . . ?
C25 C26 C27 S1 -3.9(6) . . . . ?
C24 S1 C27 C26 5.7(4) . . . . ?
Pd1 S1 C27 C26 146.6(3) . . . . ?
C24 S1 C27 C28 -178.2(4) . . . . ?
Pd1 S1 C27 C28 -37.4(5) . . . . ?
C26 C27 C28 C1 -162.9(5) . . . . ?
S1 C27 C28 C1 22.0(7) . . . . ?
C26 C27 C28 C29 11.5(8) . . . . ?
S1 C27 C28 C29 -163.7(4) . . . . ?
N1 C1 C28 C27 5.7(8) . . . . ?
C2 C1 C28 C27 -179.0(5) . . . . ?
N1 C1 C28 C29 -168.5(5) . . . . ?
C2 C1 C28 C29 6.8(8) . . . . ?
C27 C28 C29 C34 -122.4(6) . . . . ?
C1 C28 C29 C34 52.4(7) . . . . ?
C27 C28 C29 C30 56.9(7) . . . . ?
C1 C28 C29 C30 -128.3(6) . . . . ?
C34 C29 C30 F1 178.7(5) . . . . ?
C28 C29 C30 F1 -0.7(8) . . . . ?
C34 C29 C30 C31 0.9(8) . . . . ?
C28 C29 C30 C31 -178.5(5) . . . . ?
F1 C30 C31 C32 -178.3(6) . . . . ?
C29 C30 C31 C32 -0.4(9) . . . . ?
F1 C30 C31 F2 1.9(8) . . . . ?
C29 C30 C31 F2 179.7(5) . . . . ?
F2 C31 C32 F3 -3.2(9) . . . . ?
C30 C31 C32 F3 176.9(6) . . . . ?
F2 C31 C32 C33 179.2(6) . . . . ?
C30 C31 C32 C33 -0.6(10) . . . . ?
C31 C32 C33 F4 179.7(6) . . . . ?
F3 C32 C33 F4 2.1(10) . . . . ?
C31 C32 C33 C34 1.2(10) . . . . ?
F3 C32 C33 C34 -176.4(6) . . . . ?
C30 C29 C34 F5 179.5(5) . . . . ?
C28 C29 C34 F5 -1.1(8) . . . . ?
C30 C29 C34 C33 -0.4(8) . . . . ?
C28 C29 C34 C33 179.0(5) . . . . ?
F4 C33 C34 F5 0.9(9) . . . . ?
C32 C33 C34 F5 179.5(6) . . . . ?
F4 C33 C34 C29 -179.2(6) . . . . ?
C32 C33 C34 C29 -0.6(9) . . . . ?
C8 C9 C35 C36 -70.3(6) . . . . ?
C10 C9 C35 C36 112.5(6) . . . . ?
C8 C9 C35 C40 108.1(6) . . . . ?
C10 C9 C35 C40 -69.1(6) . . . . ?
C40 C35 C36 F6 177.5(5) . . . . ?
C9 C35 C36 F6 -4.0(8) . . . . ?
C40 C35 C36 C37 -0.2(8) . . . . ?
C9 C35 C36 C37 178.3(5) . . . . ?
F6 C36 C37 F7 2.2(8) . . . . ?
C35 C36 C37 F7 179.9(5) . . . . ?
F6 C36 C37 C38 -178.8(5) . . . . ?
C35 C36 C37 C38 -1.1(9) . . . . ?
F7 C37 C38 F8 0.6(8) . . . . ?
C36 C37 C38 F8 -178.5(5) . . . . ?
F7 C37 C38 C39 -179.1(5) . . . . ?
C36 C37 C38 C39 1.9(8) . . . . ?
F8 C38 C39 F9 0.5(8) . . . . ?
C37 C38 C39 F9 -179.9(5) . . . . ?
F8 C38 C39 C40 179.0(5) . . . . ?
C37 C38 C39 C40 -1.3(8) . . . . ?
F9 C39 C40 F10 -1.3(8) . . . . ?
C38 C39 C40 F10 -179.8(5) . . . . ?
F9 C39 C40 C35 178.5(5) . . . . ?
C38 C39 C40 C35 0.0(9) . . . . ?
C36 C35 C40 C39 0.8(8) . . . . ?
C9 C35 C40 C39 -177.7(5) . . . . ?
C36 C35 C40 F10 -179.4(5) . . . . ?
C9 C35 C40 F10 2.0(7) . . . . ?
C15 C14 C41 C46 -64.0(7) . . . . ?
C12 C14 C41 C46 116.3(6) . . . . ?
C15 C14 C41 C42 113.0(6) . . . . ?
C12 C14 C41 C42 -66.7(7) . . . . ?
C46 C41 C42 F11 -179.2(5) . . . . ?
C14 C41 C42 F11 3.7(8) . . . . ?
C46 C41 C42 C43 2.1(8) . . . . ?
C14 C41 C42 C43 -175.1(5) . . . . ?
F11 C42 C43 F12 -0.3(8) . . . . ?
C41 C42 C43 F12 178.4(5) . . . . ?
F11 C42 C43 C44 -179.4(5) . . . . ?
C41 C42 C43 C44 -0.7(9) . . . . ?
F12 C43 C44 F13 0.6(9) . . . . ?
C42 C43 C44 F13 179.8(5) . . . . ?
F12 C43 C44 C45 179.4(5) . . . . ?
C42 C43 C44 C45 -1.4(9) . . . . ?
F13 C44 C45 F14 1.7(9) . . . . ?
C43 C44 C45 F14 -177.1(5) . . . . ?
F13 C44 C45 C46 -179.2(5) . . . . ?
C43 C44 C45 C46 2.0(9) . . . . ?
F14 C45 C46 F15 -0.8(8) . . . . ?
C44 C45 C46 F15 -180.0(5) . . . . ?
F14 C45 C46 C41 178.6(5) . . . . ?
C44 C45 C46 C41 -0.6(9) . . . . ?
C42 C41 C46 F15 177.9(5) . . . . ?
C14 C41 C46 F15 -5.0(8) . . . . ?
C42 C41 C46 C45 -1.5(8) . . . . ?
C14 C41 C46 C45 175.6(5) . . . . ?
C20 C19 C47 C52 -68.3(8) . . . . ?
C18 C19 C47 C52 110.6(7) . . . . ?
C20 C19 C47 C48 111.7(6) . . . . ?
C18 C19 C47 C48 -69.3(8) . . . . ?
C52 C47 C48 F16 -178.4(6) . . . . ?
C19 C47 C48 F16 1.5(10) . . . . ?
C52 C47 C48 C49 2.0(10) . . . . ?
C19 C47 C48 C49 -178.1(6) . . . . ?
F16 C48 C49 F17 0.7(10) . . . . ?
C47 C48 C49 F17 -179.7(6) . . . . ?
F16 C48 C49 C50 178.7(7) . . . . ?
C47 C48 C49 C50 -1.7(11) . . . . ?
F17 C49 C50 F18 -1.5(12) . . . . ?
C48 C49 C50 F18 -179.4(7) . . . . ?
F17 C49 C50 C51 179.1(8) . . . . ?
C48 C49 C50 C51 1.2(12) . . . . ?
F18 C50 C51 F19 -0.8(13) . . . . ?
C49 C50 C51 F19 178.6(8) . . . . ?
F18 C50 C51 C52 179.6(8) . . . . ?
C49 C50 C51 C52 -1.0(13) . . . . ?
F19 C51 C52 F20 1.1(12) . . . . ?
C50 C51 C52 F20 -179.3(8) . . . . ?
F19 C51 C52 C47 -178.2(8) . . . . ?
C50 C51 C52 C47 1.4(13) . . . . ?
C48 C47 C52 F20 178.9(6) . . . . ?
C19 C47 C52 F20 -1.0(10) . . . . ?
C48 C47 C52 C51 -1.8(11) . . . . ?
C19 C47 C52 C51 178.2(7) . . . . ?
C4A N1A C1A C28A 173.5(5) . . . . ?
Pd1A N1A C1A C28A -5.4(9) . . . . ?
C4A N1A C1A C2A -1.8(6) . . . . ?
Pd1A N1A C1A C2A 179.3(4) . . . . ?
N1A C1A C2A C3A 1.4(6) . . . . ?
C28A C1A C2A C3A -173.5(5) . . . . ?
C1A C2A C3A C4A -0.5(6) . . . . ?
C1A N1A C4A C3A 1.5(6) . . . . ?
Pd1A N1A C4A C3A -179.3(3) . . . . ?
C1A N1A C4A C5A -171.1(4) . . . . ?
Pd1A N1A C4A C5A 8.1(6) . . . . ?
C2A C3A C4A N1A -0.6(6) . . . . ?
C2A C3A C4A C5A 170.1(6) . . . . ?
C8A N2A C5A C6A -2.0(6) . . . . ?
Pd1A N2A C5A C6A -174.2(4) . . . . ?
C8A N2A C5A C4A 173.5(5) . . . . ?
Pd1A N2A C5A C4A 1.3(6) . . . . ?
N1A C4A C5A N2A -6.2(7) . . . . ?
C3A C4A C5A N2A -176.5(5) . . . . ?
N1A C4A C5A C6A 168.0(5) . . . . ?
C3A C4A C5A C6A -2.2(11) . . . . ?
N2A C5A C6A C7A 2.0(6) . . . . ?
C4A C5A C6A C7A -172.5(6) . . . . ?
C5A C6A C7A C8A -1.2(6) . . . . ?
C5A N2A C8A C9A 179.6(5) . . . . ?
Pd1A N2A C8A C9A -12.2(9) . . . . ?
C5A N2A C8A C7A 1.2(6) . . . . ?
Pd1A N2A C8A C7A 169.4(4) . . . . ?
C6A C7A C8A N2A 0.1(6) . . . . ?
C6A C7A C8A C9A -178.4(5) . . . . ?
N2A C8A C9A C10A -5.6(9) . . . . ?
C7A C8A C9A C10A 172.5(5) . . . . ?
N2A C8A C9A C35A 175.5(5) . . . . ?
C7A C8A C9A C35A -6.4(8) . . . . ?
C8A C9A C10A C11A -176.2(5) . . . . ?
C35A C9A C10A C11A 2.7(8) . . . . ?
C8A C9A C10A C13A 4.4(9) . . . . ?
C35A C9A C10A C13A -176.7(5) . . . . ?
C9A C10A C11A C12A 178.9(5) . . . . ?
C13A C10A C11A C12A -1.6(6) . . . . ?
C13A N3A C12A C14A -175.8(5) . . . . ?
C13A N3A C12A C11A 4.0(6) . . . . ?
C10A C11A C12A N3A -1.2(6) . . . . ?
C10A C11A C12A C14A 178.6(6) . . . . ?
Pd1A O1A C13A N3A -179.3(5) . . . . ?
Pd1A O1A C13A C10A -3.6(12) . . . . ?
C12A N3A C13A O1A 171.8(5) . . . . ?
C12A N3A C13A C10A -5.0(6) . . . . ?
C9A C10A C13A O1A 7.4(11) . . . . ?
C11A C10A C13A O1A -172.1(7) . . . . ?
C9A C10A C13A N3A -176.6(5) . . . . ?
C11A C10A C13A N3A 3.9(6) . . . . ?
N3A C12A C14A C15A 3.2(8) . . . . ?
C11A C12A C14A C15A -176.6(6) . . . . ?
N3A C12A C14A C41A -179.2(5) . . . . ?
C11A C12A C14A C41A 1.0(9) . . . . ?
C18A N4A C15A C14A -177.5(5) . . . . ?
C18A N4A C15A C16A 1.1(6) . . . . ?
C12A C14A C15A N4A 6.8(8) . . . . ?
C41A C14A C15A N4A -170.8(5) . . . . ?
C12A C14A C15A C16A -171.6(5) . . . . ?
C41A C14A C15A C16A 10.8(9) . . . . ?
N4A C15A C16A C17A -1.1(7) . . . . ?
C14A C15A C16A C17A 177.4(6) . . . . ?
C15A C16A C17A C18A 0.6(7) . . . . ?
C15A N4A C18A C19A -179.3(5) . . . . ?
C15A N4A C18A C17A -0.7(6) . . . . ?
C16A C17A C18A N4A 0.0(7) . . . . ?
C16A C17A C18A C19A 178.4(6) . . . . ?
N4A C18A C19A C20A 1.7(8) . . . . ?
C17A C18A C19A C20A -176.5(6) . . . . ?
N4A C18A C19A C47A -179.4(4) . . . . ?
C17A C18A C19A C47A 2.3(8) . . . . ?
C18A C19A C20A C21A 174.8(5) . . . . ?
C47A C19A C20A C21A -4.1(8) . . . . ?
C18A C19A C20A S2A -1.8(8) . . . . ?
C47A C19A C20A S2A 179.3(4) . . . . ?
C23A S2A C20A C21A -0.2(4) . . . . ?
C23A S2A C20A C19A 176.9(5) . . . . ?
C19A C20A C21A C22A -175.7(5) . . . . ?
S2A C20A C21A C22A 1.4(6) . . . . ?
C20A C21A C22A C23A -2.3(8) . . . . ?
C21A C22A C23A C24A -177.5(5) . . . . ?
C21A C22A C23A S2A 2.1(6) . . . . ?
C20A S2A C23A C22A -1.1(4) . . . . ?
C20A S2A C23A C24A 178.5(5) . . . . ?
C22A C23A C24A C25A -23.5(9) . . . . ?
S2A C23A C24A C25A 157.1(5) . . . . ?
C22A C23A C24A S1A 145.7(5) . . . . ?
S2A C23A C24A S1A -33.8(7) . . . . ?
C27A S1A C24A C25A -5.1(4) . . . . ?
Pd1A S1A C24A C25A -129.7(3) . . . . ?
C27A S1A C24A C23A -176.0(5) . . . . ?
Pd1A S1A C24A C23A 59.4(6) . . . . ?
C23A C24A C25A C26A 175.0(5) . . . . ?
S1A C24A C25A C26A 4.1(6) . . . . ?
C24A C25A C26A C27A -0.5(7) . . . . ?
C25A C26A C27A C28A 177.7(5) . . . . ?
C25A C26A C27A S1A -3.6(5) . . . . ?
C24A S1A C27A C28A -176.3(4) . . . . ?
Pd1A S1A C27A C28A -33.1(4) . . . . ?
C24A S1A C27A C26A 5.0(4) . . . . ?
Pd1A S1A C27A C26A 148.1(3) . . . . ?
N1A C1A C28A C27A 9.9(8) . . . . ?
C2A C1A C28A C27A -175.9(5) . . . . ?
N1A C1A C28A C29A -163.2(5) . . . . ?
C2A C1A C28A C29A 11.0(8) . . . . ?
C26A C27A C28A C1A -167.6(5) . . . . ?
S1A C27A C28A C1A 13.9(7) . . . . ?
C26A C27A C28A C29A 5.6(7) . . . . ?
S1A C27A C28A C29A -173.0(4) . . . . ?
C1A C28A C29A C34A 59.1(7) . . . . ?
C27A C28A C29A C34A -114.7(6) . . . . ?
C1A C28A C29A C30A -120.9(6) . . . . ?
C27A C28A C29A C30A 65.3(7) . . . . ?
C34A C29A C30A F1A -178.1(5) . . . . ?
C28A C29A C30A F1A 1.9(8) . . . . ?
C34A C29A C30A C31A 0.7(8) . . . . ?
C28A C29A C30A C31A -179.3(5) . . . . ?
F1A C30A C31A F2A -0.9(9) . . . . ?
C29A C30A C31A F2A -179.7(6) . . . . ?
F1A C30A C31A C32A 178.1(6) . . . . ?
C29A C30A C31A C32A -0.8(9) . . . . ?
F2A C31A C32A C33A 179.9(6) . . . . ?
C30A C31A C32A C33A 1.0(10) . . . . ?
F2A C31A C32A F3A -1.3(10) . . . . ?
C30A C31A C32A F3A 179.7(6) . . . . ?
C31A C32A C33A F4A 179.8(6) . . . . ?
F3A C32A C33A F4A 1.0(10) . . . . ?
C31A C32A C33A C34A -1.2(10) . . . . ?
F3A C32A C33A C34A -179.9(6) . . . . ?
C30A C29A C34A F5A -179.0(5) . . . . ?
C28A C29A C34A F5A 1.0(8) . . . . ?
C30A C29A C34A C33A -0.9(8) . . . . ?
C28A C29A C34A C33A 179.1(5) . . . . ?
F4A C33A C34A F5A -1.7(8) . . . . ?
C32A C33A C34A F5A 179.3(5) . . . . ?
F4A C33A C34A C29A -179.8(5) . . . . ?
C32A C33A C34A C29A 1.2(9) . . . . ?
C8A C9A C35A C40A 89.1(6) . . . . ?
C10A C9A C35A C40A -89.9(6) . . . . ?
C8A C9A C35A C36A -89.2(6) . . . . ?
C10A C9A C35A C36A 91.7(6) . . . . ?
C40A C35A C36A F6A -178.1(5) . . . . ?
C9A C35A C36A F6A 0.3(8) . . . . ?
C40A C35A C36A C37A -1.0(9) . . . . ?
C9A C35A C36A C37A 177.5(6) . . . . ?
F6A C36A C37A F7A -0.5(9) . . . . ?
C35A C36A C37A F7A -177.7(6) . . . . ?
F6A C36A C37A C38A 178.8(6) . . . . ?
C35A C36A C37A C38A 1.6(10) . . . . ?
F7A C37A C38A C39A 177.5(6) . . . . ?
C36A C37A C38A C39A -1.8(10) . . . . ?
F7A C37A C38A F8A -0.3(10) . . . . ?
C36A C37A C38A F8A -179.6(6) . . . . ?
F8A C38A C39A F9A -0.2(9) . . . . ?
C37A C38A C39A F9A -178.0(6) . . . . ?
F8A C38A C39A C40A 179.2(6) . . . . ?
C37A C38A C39A C40A 1.4(9) . . . . ?
C38A C39A C40A F10A -178.0(6) . . . . ?
F9A C39A C40A F10A 1.4(9) . . . . ?
C38A C39A C40A C35A -0.9(9) . . . . ?
F9A C39A C40A C35A 178.5(5) . . . . ?
C36A C35A C40A F10A 177.7(5) . . . . ?
C9A C35A C40A F10A -0.7(8) . . . . ?
C36A C35A C40A C39A 0.6(8) . . . . ?
C9A C35A C40A C39A -177.8(5) . . . . ?
C12A C14A C41A C46A 94.5(7) . . . . ?
C15A C14A C41A C46A -87.8(7) . . . . ?
C12A C14A C41A C42A -87.9(7) . . . . ?
C15A C14A C41A C42A 89.8(7) . . . . ?
C46A C41A C42A F11A -178.7(6) . . . . ?
C14A C41A C42A F11A 3.6(9) . . . . ?
C46A C41A C42A C43A -1.1(10) . . . . ?
C14A C41A C42A C43A -178.8(6) . . . . ?
F11A C42A C43A C44A -179.5(8) . . . . ?
C41A C42A C43A C44A 2.8(13) . . . . ?
F11A C42A C43A F12A -2.2(12) . . . . ?
C41A C42A C43A F12A -179.9(7) . . . . ?
F12A C43A C44A F13A 1.9(14) . . . . ?
C42A C43A C44A F13A 179.1(8) . . . . ?
F12A C43A C44A C45A -178.6(8) . . . . ?
C42A C43A C44A C45A -1.4(14) . . . . ?
C43A C44A C45A F14A -178.8(9) . . . . ?
F13A C44A C45A F14A 0.8(14) . . . . ?
C43A C44A C45A C46A -1.7(13) . . . . ?
F13A C44A C45A C46A 177.9(7) . . . . ?
C42A C41A C46A F15A -177.9(6) . . . . ?
C14A C41A C46A F15A -0.3(10) . . . . ?
C42A C41A C46A C45A -1.9(10) . . . . ?
C14A C41A C46A C45A 175.7(6) . . . . ?
F14A C45A C46A F15A -3.2(11) . . . . ?
C44A C45A C46A F15A 179.4(7) . . . . ?
F14A C45A C46A C41A -179.3(7) . . . . ?
C44A C45A C46A C41A 3.3(12) . . . . ?
C20A C19A C47A C48A 107.1(6) . . . . ?
C18A C19A C47A C48A -71.9(7) . . . . ?
C20A C19A C47A C52A -75.1(7) . . . . ?
C18A C19A C47A C52A 105.9(6) . . . . ?
C52A C47A C48A F16A 178.9(5) . . . . ?
C19A C47A C48A F16A -3.1(8) . . . . ?
C52A C47A C48A C49A -1.4(8) . . . . ?
C19A C47A C48A C49A 176.6(5) . . . . ?
F16A C48A C49A F17A 0.8(8) . . . . ?
C47A C48A C49A F17A -178.9(5) . . . . ?
F16A C48A C49A C50A -179.4(5) . . . . ?
C47A C48A C49A C50A 0.9(9) . . . . ?
F17A C49A C50A F18A -1.3(8) . . . . ?
C48A C49A C50A F18A 178.9(5) . . . . ?
F17A C49A C50A C51A -179.8(5) . . . . ?
C48A C49A C50A C51A 0.4(9) . . . . ?
F18A C50A C51A F19A 2.3(8) . . . . ?
C49A C50A C51A F19A -179.2(5) . . . . ?
F18A C50A C51A C52A -179.7(5) . . . . ?
C49A C50A C51A C52A -1.2(8) . . . . ?
F19A C51A C52A F20A 0.8(8) . . . . ?
C50A C51A C52A F20A -177.2(5) . . . . ?
F19A C51A C52A C47A 178.7(5) . . . . ?
C50A C51A C52A C47A 0.6(9) . . . . ?
C48A C47A C52A F20A 178.4(5) . . . . ?
C19A C47A C52A F20A 0.4(8) . . . . ?
C48A C47A C52A C51A 0.7(8) . . . . ?
C19A C47A C52A C51A -177.3(5) . . . . ?

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
N3 H3C N4 0.81(6) 2.02(6) 2.539(7) 121(5) .
N3 H3C S2 0.81(6) 2.52(6) 3.246(5) 149(5) .
C21A H21A F10 0.94 2.40 2.916(6) 114.1 1_554
C16A H16A F3A 0.94 2.54 3.296(7) 137.9 1_556
C7A H7A F9 0.94 2.48 3.104(6) 124.1 1_564
C22 H22 F6 0.94 2.62 3.555(7) 177.5 2_667
C7 H7 F16A 0.94 2.45 3.125(6) 129.1 1_556
C2 H2 F6A 0.94 2.42 3.351(6) 170.3 1_556
N3A H3D N4A 0.87 1.91 2.549(6) 129.2 .
N3A H3D S2A 0.87 2.57 3.297(4) 141.6 .

_refine_diff_density_max         0.666
_refine_diff_density_min         -2.439
_refine_diff_density_rms         0.127

_shelxl_version_number           2013-4


